Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_acetone.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_acetone.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-810.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= 812. 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 18-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=acetone) ---------------------------------------------------------------------- 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=19,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01016 SCF Done: E(RwB97XD) = -1794.99638151 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09478 -24.85329 -24.84261 -19.27777 -14.54645 Alpha occ. eigenvalues -- -14.48101 -14.47537 -14.46523 -14.44875 -10.39751 Alpha occ. eigenvalues -- -10.39346 -10.38857 -10.38754 -10.36909 -10.35748 Alpha occ. eigenvalues -- -10.35558 -10.35444 -10.35127 -10.34754 -10.34610 Alpha occ. eigenvalues -- -10.34012 -10.33353 -10.33323 -10.33169 -10.33111 Alpha occ. eigenvalues -- -10.32414 -10.32399 -10.32157 -10.32119 -10.31805 Alpha occ. eigenvalues -- -10.29642 -8.11437 -6.06345 -6.05973 -6.05671 Alpha occ. eigenvalues -- -1.33852 -1.33341 -1.19074 -1.14695 -1.09121 Alpha occ. eigenvalues -- -1.02031 -1.01260 -0.98684 -0.98506 -0.95026 Alpha occ. eigenvalues -- -0.93074 -0.91719 -0.90469 -0.88102 -0.87040 Alpha occ. eigenvalues -- -0.86008 -0.84310 -0.83409 -0.77540 -0.76014 Alpha occ. eigenvalues -- -0.74444 -0.73209 -0.72655 -0.72314 -0.70308 Alpha occ. eigenvalues -- -0.69170 -0.68805 -0.65771 -0.65650 -0.63865 Alpha occ. eigenvalues -- -0.63263 -0.63037 -0.61579 -0.60963 -0.59520 Alpha occ. eigenvalues -- -0.58374 -0.57397 -0.57087 -0.56287 -0.55909 Alpha occ. eigenvalues -- -0.55252 -0.55084 -0.54004 -0.53415 -0.53298 Alpha occ. eigenvalues -- -0.52546 -0.52312 -0.52147 -0.51392 -0.51282 Alpha occ. eigenvalues -- -0.50512 -0.49798 -0.49382 -0.48747 -0.47315 Alpha occ. eigenvalues -- -0.47045 -0.46706 -0.46495 -0.45788 -0.45374 Alpha occ. eigenvalues -- -0.44772 -0.44699 -0.44247 -0.43155 -0.42696 Alpha occ. eigenvalues -- -0.42315 -0.42083 -0.38716 -0.38280 -0.37412 Alpha occ. eigenvalues -- -0.37027 -0.36859 -0.36692 -0.35140 -0.34526 Alpha occ. eigenvalues -- -0.34216 -0.32152 -0.30800 Alpha virt. eigenvalues -- -0.00264 0.03284 0.04426 0.05075 0.06423 Alpha virt. eigenvalues -- 0.07908 0.08280 0.10429 0.10571 0.12708 Alpha virt. eigenvalues -- 0.15351 0.16223 0.17351 0.17632 0.18062 Alpha virt. eigenvalues -- 0.19354 0.20103 0.20839 0.20921 0.21708 Alpha virt. eigenvalues -- 0.22490 0.22702 0.23106 0.23555 0.24499 Alpha virt. eigenvalues -- 0.24652 0.24804 0.25403 0.25614 0.25836 Alpha virt. eigenvalues -- 0.26199 0.26993 0.27338 0.28035 0.28922 Alpha virt. eigenvalues -- 0.29938 0.30293 0.30667 0.31257 0.32120 Alpha virt. eigenvalues -- 0.32460 0.33363 0.34079 0.34426 0.35653 Alpha virt. eigenvalues -- 0.36243 0.37441 0.37844 0.38135 0.39241 Alpha virt. eigenvalues -- 0.40259 0.40552 0.41647 0.42518 0.44022 Alpha virt. eigenvalues -- 0.44591 0.46424 0.46845 0.47413 0.48055 Alpha virt. eigenvalues -- 0.50915 0.51384 0.52391 0.54183 0.55432 Alpha virt. eigenvalues -- 0.56644 0.57097 0.57624 0.58253 0.58986 Alpha virt. eigenvalues -- 0.59524 0.60533 0.60818 0.60936 0.61799 Alpha virt. eigenvalues -- 0.61886 0.62678 0.62738 0.63652 0.64105 Alpha virt. eigenvalues -- 0.64425 0.64971 0.65347 0.65943 0.66109 Alpha virt. eigenvalues -- 0.66318 0.66575 0.66849 0.67461 0.67591 Alpha virt. eigenvalues -- 0.67962 0.68512 0.68917 0.69728 0.70169 Alpha virt. eigenvalues -- 0.71300 0.71485 0.72743 0.73023 0.73253 Alpha virt. eigenvalues -- 0.73595 0.74323 0.74626 0.75511 0.76592 Alpha virt. eigenvalues -- 0.77949 0.78107 0.78462 0.79682 0.80266 Alpha virt. eigenvalues -- 0.80727 0.81583 0.82129 0.83155 0.84676 Alpha virt. eigenvalues -- 0.84844 0.85617 0.86108 0.86416 0.86795 Alpha virt. eigenvalues -- 0.87221 0.87497 0.87975 0.88472 0.89316 Alpha virt. eigenvalues -- 0.89973 0.90224 0.90459 0.90856 0.91739 Alpha virt. eigenvalues -- 0.91878 0.92403 0.92832 0.93393 0.94199 Alpha virt. eigenvalues -- 0.94695 0.94977 0.95984 0.96228 0.96538 Alpha virt. eigenvalues -- 0.97110 0.97542 0.98230 0.98853 0.99756 Alpha virt. eigenvalues -- 1.00305 1.00498 1.01652 1.02228 1.02441 Alpha virt. eigenvalues -- 1.03685 1.04277 1.04466 1.06029 1.07016 Alpha virt. eigenvalues -- 1.07781 1.08782 1.09683 1.09927 1.10425 Alpha virt. eigenvalues -- 1.12050 1.13445 1.14651 1.16172 1.17984 Alpha virt. eigenvalues -- 1.18348 1.18751 1.19163 1.19825 1.21190 Alpha virt. eigenvalues -- 1.21696 1.23271 1.24452 1.25220 1.25984 Alpha virt. eigenvalues -- 1.26816 1.27785 1.28416 1.28845 1.30100 Alpha virt. eigenvalues -- 1.30677 1.31501 1.32750 1.34604 1.35221 Alpha virt. eigenvalues -- 1.36206 1.37156 1.37286 1.38873 1.39098 Alpha virt. eigenvalues -- 1.41064 1.41475 1.42592 1.43314 1.43970 Alpha virt. eigenvalues -- 1.44525 1.44940 1.45295 1.45875 1.46050 Alpha virt. eigenvalues -- 1.46515 1.47326 1.48647 1.49029 1.50407 Alpha virt. eigenvalues -- 1.51147 1.51444 1.52235 1.53733 1.55050 Alpha virt. eigenvalues -- 1.55135 1.56555 1.57666 1.58311 1.58470 Alpha virt. eigenvalues -- 1.59318 1.59913 1.60504 1.61937 1.62505 Alpha virt. eigenvalues -- 1.63656 1.65281 1.67764 1.68683 1.70713 Alpha virt. eigenvalues -- 1.71946 1.74540 1.75439 1.76207 1.77671 Alpha virt. eigenvalues -- 1.78118 1.81869 1.83327 1.83578 1.84328 Alpha virt. eigenvalues -- 1.84924 1.85463 1.86422 1.87317 1.88196 Alpha virt. eigenvalues -- 1.88355 1.88775 1.90038 1.90448 1.91357 Alpha virt. eigenvalues -- 1.91685 1.92551 1.93484 1.94401 1.95218 Alpha virt. eigenvalues -- 1.95551 1.96692 1.97063 1.98159 1.99133 Alpha virt. eigenvalues -- 2.00040 2.00455 2.01038 2.01723 2.01869 Alpha virt. eigenvalues -- 2.02574 2.02735 2.03253 2.03911 2.04611 Alpha virt. eigenvalues -- 2.04809 2.05279 2.05647 2.06632 2.07104 Alpha virt. eigenvalues -- 2.08787 2.09326 2.10201 2.11549 2.13425 Alpha virt. eigenvalues -- 2.13717 2.14664 2.15080 2.15695 2.16350 Alpha virt. eigenvalues -- 2.17755 2.18374 2.18499 2.19549 2.19784 Alpha virt. eigenvalues -- 2.20328 2.22011 2.22905 2.23859 2.24437 Alpha virt. eigenvalues -- 2.25212 2.26412 2.29422 2.30948 2.31001 Alpha virt. eigenvalues -- 2.31506 2.32516 2.33415 2.35085 2.35149 Alpha virt. eigenvalues -- 2.36030 2.36335 2.37093 2.37811 2.38455 Alpha virt. eigenvalues -- 2.39153 2.40551 2.40847 2.41455 2.42013 Alpha virt. eigenvalues -- 2.43529 2.43613 2.44427 2.45052 2.45710 Alpha virt. eigenvalues -- 2.47785 2.48128 2.48770 2.48983 2.49820 Alpha virt. eigenvalues -- 2.50097 2.51920 2.52935 2.53179 2.54308 Alpha virt. eigenvalues -- 2.55920 2.57146 2.57470 2.58009 2.58603 Alpha virt. eigenvalues -- 2.59253 2.59888 2.60624 2.61405 2.62475 Alpha virt. eigenvalues -- 2.64194 2.65452 2.65984 2.66211 2.67281 Alpha virt. eigenvalues -- 2.67476 2.68281 2.69858 2.70847 2.71410 Alpha virt. eigenvalues -- 2.71996 2.73028 2.73701 2.74197 2.74373 Alpha virt. eigenvalues -- 2.75044 2.77421 2.77777 2.78917 2.79065 Alpha virt. eigenvalues -- 2.80535 2.81756 2.83326 2.83966 2.84205 Alpha virt. eigenvalues -- 2.86050 2.86210 2.88424 2.89919 2.90592 Alpha virt. eigenvalues -- 2.91722 2.91898 2.93463 2.94752 2.96824 Alpha virt. eigenvalues -- 2.98128 2.99713 3.00441 3.01740 3.03105 Alpha virt. eigenvalues -- 3.04703 3.05799 3.10843 3.12610 3.14087 Alpha virt. eigenvalues -- 3.14767 3.15496 3.16927 3.17774 3.21796 Alpha virt. eigenvalues -- 3.23179 3.25936 3.26505 3.27853 3.30150 Alpha virt. eigenvalues -- 3.32107 3.33927 3.34789 3.38331 3.42034 Alpha virt. eigenvalues -- 3.44802 3.45469 3.47291 3.48347 3.54769 Alpha virt. eigenvalues -- 3.55865 3.56853 3.57356 3.58032 3.60263 Alpha virt. eigenvalues -- 3.61481 3.65840 3.67280 3.86003 3.88168 Alpha virt. eigenvalues -- 3.92682 4.04092 4.12172 4.14258 4.14842 Alpha virt. eigenvalues -- 4.18582 4.20107 4.21733 4.23928 4.24451 Alpha virt. eigenvalues -- 4.27162 4.31177 4.34282 4.35269 4.39332 Alpha virt. eigenvalues -- 4.42495 4.47061 4.49327 4.51203 4.52712 Alpha virt. eigenvalues -- 4.54498 4.56121 4.61697 4.72345 4.73070 Alpha virt. eigenvalues -- 4.77237 4.84224 4.95285 4.99692 5.40602 Alpha virt. eigenvalues -- 5.84707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.289426 -0.000069 0.000000 -0.000344 -0.000012 -0.000003 2 F -0.000069 9.103882 0.000000 0.000018 -0.000052 -0.000001 3 F 0.000000 0.000000 9.096235 0.000000 0.000000 0.000000 4 O -0.000344 0.000018 0.000000 8.233671 -0.002387 0.002838 5 N -0.000012 -0.000052 0.000000 -0.002387 6.705971 0.295637 6 N -0.000003 -0.000001 0.000000 0.002838 0.295637 6.769679 7 N 0.000000 0.000000 0.000000 -0.000074 -0.077655 -0.069412 8 N -0.082374 0.000000 0.000000 -0.015440 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 0.000353 -0.121559 0.485409 11 C 0.000000 0.000033 -0.000001 0.000911 0.389589 -0.105144 12 C 0.001326 -0.006251 0.000000 -0.057738 0.241924 -0.050520 13 C 0.001270 0.002471 -0.000031 0.231999 -0.053002 -0.002308 14 C -0.053904 -0.007721 0.000000 -0.048141 0.003841 -0.000003 15 C 0.000402 -0.000111 0.000000 -0.005208 -0.000090 0.000000 16 C 0.323023 0.000281 0.000000 -0.009125 0.000048 -0.000040 17 C 0.312670 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078352 0.000000 0.000000 0.000448 0.000000 -0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003351 0.000000 0.000000 0.000080 0.000000 -0.000003 21 C 0.000195 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000015 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000059 0.000000 0.000000 -0.000101 0.000000 0.000003 26 C -0.000189 -0.061175 0.003470 -0.052313 -0.004172 0.000061 27 C 0.000003 0.002725 -0.037151 -0.007170 0.000621 0.000027 28 C 0.000000 -0.000072 0.284847 0.000827 -0.000016 0.000001 29 C 0.000000 0.002875 -0.042351 -0.000005 0.000017 0.000000 30 C -0.000001 -0.042474 0.003212 -0.000059 0.000004 0.000001 31 C -0.000024 0.281075 0.000107 0.002825 -0.001062 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.004948 -0.045483 33 H 0.000000 -0.000117 -0.000001 0.000033 -0.041544 0.002845 34 H 0.000826 0.000001 0.000000 0.290156 -0.000710 0.002772 35 H -0.002088 0.016117 0.000000 0.003269 0.000002 -0.000002 36 H -0.026412 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000034 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000038 0.000000 0.000000 0.000092 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000820 0.015447 -0.000048 0.000010 42 H 0.000000 -0.000016 -0.001004 0.000000 0.000000 0.000000 43 H 0.000000 -0.000087 -0.000015 0.000000 0.000000 0.000000 44 H 0.000120 0.013746 0.000000 0.003117 -0.032304 0.002651 45 H -0.000967 0.000121 0.000000 -0.002163 -0.033818 0.005112 46 H 0.000127 -0.000005 0.000000 0.011504 -0.000002 0.000000 47 H 0.002356 -0.000002 0.000000 0.000170 0.000001 0.000000 48 H -0.000211 0.000061 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082374 0.000000 0.000000 0.000000 0.001326 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006251 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000074 -0.015440 0.000000 0.000353 0.000911 -0.057738 5 N -0.077655 0.000005 0.000000 -0.121559 0.389589 0.241924 6 N -0.069412 -0.000042 0.000000 0.485409 -0.105144 -0.050520 7 N 6.747249 0.000000 0.000000 0.461435 0.517282 0.005613 8 N 0.000000 6.926139 0.000000 0.000000 -0.000003 -0.005881 9 N 0.000000 0.000000 6.692848 0.000000 0.000000 0.000000 10 C 0.461435 0.000000 0.000000 4.701017 -0.124341 0.007967 11 C 0.517282 -0.000003 0.000000 -0.124341 4.689600 -0.035996 12 C 0.005613 -0.005881 0.000000 0.007967 -0.035996 5.045927 13 C 0.000072 -0.002371 0.000000 0.000256 -0.004568 0.341308 14 C 0.000000 -0.060430 0.000000 0.000005 0.000140 -0.068175 15 C 0.000000 -0.004146 0.000000 0.000000 -0.000001 0.004820 16 C 0.000000 0.424767 0.000000 0.000001 -0.000009 -0.007245 17 C 0.000000 -0.103158 0.000000 0.000000 0.000000 -0.000081 18 C 0.000000 0.432794 0.000000 0.000000 0.000000 -0.000012 19 C 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0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.519862 -0.018920 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.018920 0.516254 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.545916 -0.025725 -0.024948 47 H 0.000000 -0.000001 -0.000002 -0.025725 0.549397 -0.025154 48 H -0.000001 -0.000005 -0.000002 -0.024948 -0.025154 0.548153 Mulliken charges: 1 1 S 0.309775 2 F -0.305241 3 F -0.306498 4 O -0.597485 5 N -0.274176 6 N -0.294065 7 N -0.517588 8 N -0.516153 9 N -0.515041 10 C 0.178897 11 C 0.267180 12 C -0.105704 13 C 0.265505 14 C -0.153627 15 C -0.356551 16 C 0.071214 17 C -0.385856 18 C 0.258594 19 C 0.268756 20 C 0.073207 21 C -0.157902 22 C -0.120123 23 C 0.045630 24 C -0.117451 25 C -0.147819 26 C -0.037792 27 C -0.191261 28 C 0.361956 29 C -0.189492 30 C -0.180859 31 C 0.325269 32 H 0.163721 33 H 0.185303 34 H 0.349085 35 H 0.158410 36 H 0.206496 37 H 0.159751 38 H 0.175793 39 H 0.175010 40 H 0.164726 41 H 0.176303 42 H 0.173217 43 H 0.176220 44 H 0.175908 45 H 0.173635 46 H 0.145503 47 H 0.143002 48 H 0.142620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309775 2 F -0.305241 3 F -0.306498 4 O -0.248400 5 N -0.274176 6 N -0.294065 7 N -0.517588 8 N -0.516153 9 N -0.515041 10 C 0.342618 11 C 0.452483 12 C 0.243839 13 C 0.265505 14 C 0.004782 15 C 0.074573 16 C 0.071214 17 C -0.179361 18 C 0.258594 19 C 0.268756 20 C 0.073207 21 C 0.001848 22 C 0.055670 23 C 0.045630 24 C 0.057559 25 C 0.016907 26 C -0.037792 27 C -0.014957 28 C 0.361956 29 C -0.016275 30 C -0.004639 31 C 0.325269 Electronic spatial extent (au): = 99839.5619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9291 Y= 0.8317 Z= -3.0503 Tot= 11.3773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.0346 YY= -188.7210 ZZ= -228.6257 XY= -89.6780 XZ= -82.9556 YZ= -6.5025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4259 YY= 16.7394 ZZ= -23.1653 XY= -89.6780 XZ= -82.9556 YZ= -6.5025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.0091 YYY= -4949.7718 ZZZ= -3834.4804 XYY= -931.2539 XXY= -1662.7064 XXZ= -1197.8236 XZZ= -934.5594 YZZ= -1534.8765 YYZ= -1177.8241 XYZ= -517.8275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4092.2547 YYYY= -90830.1421 ZZZZ= -57868.0748 XXXY= -2149.2956 XXXZ= -2748.2120 YYYX= -10908.9775 YYYZ= -26594.9379 ZZZX= -11773.4892 ZZZY= -23553.5373 XXYY= -15961.4728 XXZZ= -10739.4447 YYZZ= -21299.5355 XXYZ= -8365.6220 YYXZ= -4589.0384 ZZXY= -5059.5564 N-N= 3.126861150996D+03 E-N=-1.045432820379D+04 KE= 1.781681766954D+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 0.001005699 -0.000569301 0.000535575 2 9 0.001463205 -0.000446208 -0.000683628 3 9 0.003130818 -0.000858299 -0.001641041 4 8 0.003459636 0.000131266 0.000781794 5 7 0.001371515 0.001991262 -0.002219382 6 7 0.000746338 0.001408370 -0.001351996 7 7 0.002851580 0.000088780 0.001224779 8 7 0.002171946 0.000141253 -0.000629030 9 7 0.001156064 -0.000585718 0.000960249 10 6 0.002817576 0.000136031 0.001733894 11 6 -0.005506207 -0.002731207 -0.000076641 12 6 -0.002916871 -0.000981530 -0.000129423 13 6 -0.002299798 0.000673878 -0.000916878 14 6 -0.000052302 0.000461498 0.000109771 15 6 0.000191253 0.000215793 -0.000164522 16 6 -0.001847692 0.000483186 0.000297897 17 6 -0.000152373 -0.000062057 -0.000084404 18 6 -0.000546879 0.000322830 -0.000130994 19 6 -0.001682496 0.000916701 -0.001565018 20 6 -0.000349425 0.000008443 -0.000253005 21 6 -0.000834011 0.000618954 0.000919928 22 6 -0.000140017 -0.000047127 0.001595630 23 6 -0.000346215 0.000185712 -0.000247549 24 6 0.001704381 -0.000661119 -0.000779827 25 6 0.000521875 -0.000095381 -0.000357488 26 6 -0.000192285 0.000224146 0.000537667 27 6 0.000648205 0.000216312 -0.000416973 28 6 -0.003749862 0.000941149 0.002174710 29 6 0.000484057 -0.000087520 -0.000378859 30 6 -0.000181511 0.000047619 -0.000038206 31 6 -0.001090020 0.000343280 0.000455403 32 1 0.000391092 0.000029935 0.000247764 33 1 -0.000272493 -0.000003631 0.000410403 34 1 -0.001676984 -0.001543908 0.000655984 35 1 0.000372952 -0.000384733 0.000165681 36 1 -0.000382911 0.000217803 0.000036169 37 1 0.000247370 -0.000394714 0.000187667 38 1 -0.000562801 0.000234722 -0.000159291 39 1 -0.000160643 0.000030412 -0.000478979 40 1 0.000364038 -0.000311506 0.000101088 41 1 -0.000031615 -0.000237344 -0.000457291 42 1 -0.000394525 0.000157465 -0.000046595 43 1 0.000258947 -0.000014521 -0.000206906 44 1 0.000570165 -0.000293437 0.000586048 45 1 -0.000517028 0.000186795 -0.000341522 46 1 -0.000026371 -0.000432062 0.000076950 47 1 0.000225353 0.000368721 0.000034092 48 1 -0.000240729 -0.000040992 -0.000073694 ------------------------------------------------------------------- Cartesian Forces: Max 0.005506207 RMS 0.001118169 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 0.004723371 RMS 0.000711736 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=-7.97155463D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05560020 RMS(Int)= 0.00066496 Iteration 2 RMS(Cart)= 0.00114139 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00055 0.00000 -0.00177 -0.00177 3.28022 R2 3.24919 -0.00078 0.00000 -0.00247 -0.00247 3.24672 R3 2.56398 -0.00166 0.00000 -0.00310 -0.00310 2.56089 R4 2.53176 0.00362 0.00000 0.00632 0.00632 2.53808 R5 2.64582 0.00249 0.00000 0.00545 0.00545 2.65127 R6 1.83465 0.00138 0.00000 0.00260 0.00260 1.83724 R7 2.55406 0.00176 0.00000 0.00289 0.00289 2.55695 R8 2.54686 -0.00294 0.00000 -0.00552 -0.00552 2.54134 R9 2.72712 0.00253 0.00000 0.00645 0.00645 2.73358 R10 2.49337 0.00032 0.00000 0.00056 0.00056 2.49393 R11 2.56884 0.00017 0.00000 0.00067 0.00067 2.56951 R12 2.48905 0.00472 0.00000 0.00768 0.00768 2.49673 R13 2.45895 0.00084 0.00000 0.00132 0.00133 2.46027 R14 2.60627 0.00051 0.00000 0.00112 0.00112 2.60739 R15 2.19046 0.00161 0.00000 0.00125 0.00125 2.19171 R16 2.04147 0.00046 0.00000 0.00128 0.00128 2.04275 R17 2.04243 -0.00015 0.00000 -0.00042 -0.00042 2.04201 R18 2.93646 -0.00008 0.00000 -0.00031 -0.00031 2.93616 R19 2.06243 -0.00075 0.00000 -0.00216 -0.00216 2.06027 R20 2.06140 -0.00032 0.00000 -0.00092 -0.00092 2.06047 R21 2.95663 -0.00087 0.00000 -0.00328 -0.00328 2.95335 R22 2.88398 0.00078 0.00000 0.00261 0.00261 2.88658 R23 2.90128 -0.00001 0.00000 -0.00005 -0.00005 2.90124 R24 2.84594 -0.00019 0.00000 -0.00058 -0.00058 2.84535 R25 2.06534 -0.00055 0.00000 -0.00159 -0.00159 2.06374 R26 2.06286 0.00023 0.00000 0.00066 0.00066 2.06351 R27 2.06510 -0.00038 0.00000 -0.00111 -0.00111 2.06399 R28 2.06424 0.00006 0.00000 0.00016 0.00016 2.06441 R29 2.58114 0.00020 0.00000 0.00038 0.00037 2.58152 R30 2.04012 0.00018 0.00000 0.00050 0.00050 2.04062 R31 2.78666 -0.00006 0.00000 -0.00017 -0.00017 2.78649 R32 2.71440 -0.00086 0.00000 -0.00215 -0.00215 2.71225 R33 2.64389 0.00113 0.00000 0.00247 0.00247 2.64636 R34 2.64309 0.00130 0.00000 0.00282 0.00282 2.64591 R35 2.61818 -0.00016 0.00000 -0.00033 -0.00032 2.61785 R36 2.05020 -0.00029 0.00000 -0.00083 -0.00083 2.04937 R37 2.64339 0.00109 0.00000 0.00238 0.00238 2.64577 R38 2.04863 -0.00007 0.00000 -0.00020 -0.00020 2.04843 R39 2.64239 0.00088 0.00000 0.00191 0.00191 2.64430 R40 2.61935 -0.00030 0.00000 -0.00064 -0.00064 2.61871 R41 2.04866 0.00003 0.00000 0.00008 0.00008 2.04874 R42 2.04781 -0.00005 0.00000 -0.00013 -0.00013 2.04768 R43 2.63299 0.00068 0.00000 0.00147 0.00147 2.63447 R44 2.63539 0.00013 0.00000 0.00031 0.00031 2.63570 R45 2.61883 -0.00016 0.00000 -0.00034 -0.00034 2.61849 R46 2.04404 -0.00007 0.00000 -0.00020 -0.00020 2.04384 R47 2.61830 -0.00012 0.00000 -0.00030 -0.00030 2.61800 R48 2.62728 -0.00022 0.00000 -0.00049 -0.00049 2.62679 R49 2.04695 0.00005 0.00000 0.00014 0.00014 2.04709 R50 2.61533 0.00031 0.00000 0.00066 0.00066 2.61599 R51 2.04763 -0.00012 0.00000 -0.00034 -0.00034 2.04729 A1 1.56145 0.00032 0.00000 0.00080 0.00081 1.56226 A2 1.87134 -0.00157 0.00000 -0.00978 -0.00978 1.86157 A3 1.91273 -0.00052 0.00000 -0.00287 -0.00287 1.90986 A4 2.10222 0.00173 0.00000 0.00737 0.00737 2.10959 A5 2.26537 -0.00121 0.00000 -0.00436 -0.00436 2.26101 A6 1.78472 0.00233 0.00000 0.00867 0.00868 1.79339 A7 1.78436 0.00095 0.00000 0.00563 0.00563 1.78999 A8 1.95936 -0.00098 0.00000 -0.00340 -0.00339 1.95597 A9 2.01332 -0.00240 0.00000 -0.00990 -0.00989 2.00343 A10 2.12115 0.00119 0.00000 0.00487 0.00486 2.12601 A11 2.14869 0.00121 0.00000 0.00504 0.00503 2.15372 A12 1.92959 -0.00036 0.00000 -0.00150 -0.00151 1.92808 A13 2.14378 -0.00015 0.00000 -0.00129 -0.00129 2.14249 A14 2.20981 0.00051 0.00000 0.00279 0.00278 2.21260 A15 1.95475 -0.00095 0.00000 -0.00382 -0.00382 1.95094 A16 1.91005 -0.00015 0.00000 -0.00358 -0.00358 1.90646 A17 1.85274 0.00080 0.00000 0.00715 0.00716 1.85990 A18 1.92627 0.00070 0.00000 0.00324 0.00324 1.92951 A19 1.91850 -0.00001 0.00000 0.00055 0.00056 1.91905 A20 1.89951 -0.00040 0.00000 -0.00352 -0.00351 1.89599 A21 1.91925 -0.00002 0.00000 -0.00400 -0.00405 1.91520 A22 1.92851 -0.00066 0.00000 -0.00775 -0.00779 1.92072 A23 1.86480 0.00050 0.00000 0.00748 0.00750 1.87230 A24 1.91815 -0.00022 0.00000 -0.00421 -0.00425 1.91390 A25 1.90535 -0.00017 0.00000 0.00206 0.00207 1.90742 A26 1.92703 0.00059 0.00000 0.00681 0.00682 1.93385 A27 1.94076 0.00051 0.00000 0.00118 0.00116 1.94193 A28 1.92785 -0.00141 0.00000 -0.01092 -0.01091 1.91694 A29 1.88491 0.00044 0.00000 0.00521 0.00521 1.89012 A30 1.91599 0.00059 0.00000 0.00120 0.00118 1.91717 A31 1.90447 -0.00045 0.00000 0.00040 0.00039 1.90485 A32 1.88872 0.00032 0.00000 0.00318 0.00319 1.89191 A33 1.91817 0.00043 0.00000 0.00347 0.00347 1.92164 A34 1.92969 -0.00044 0.00000 -0.00396 -0.00396 1.92573 A35 1.92758 0.00011 0.00000 0.00112 0.00111 1.92869 A36 1.90096 -0.00009 0.00000 -0.00135 -0.00134 1.89962 A37 1.89416 -0.00001 0.00000 0.00232 0.00231 1.89647 A38 1.89258 0.00000 0.00000 -0.00159 -0.00159 1.89099 A39 1.98432 0.00034 0.00000 0.00153 0.00152 1.98584 A40 2.13796 0.00108 0.00000 0.00426 0.00424 2.14220 A41 2.16085 -0.00142 0.00000 -0.00568 -0.00570 2.15515 A42 1.92640 -0.00018 0.00000 -0.00105 -0.00105 1.92535 A43 2.11384 -0.00030 0.00000 -0.00184 -0.00184 2.11199 A44 2.24262 0.00048 0.00000 0.00301 0.00301 2.24563 A45 1.99315 0.00049 0.00000 0.00211 0.00211 1.99526 A46 2.08162 -0.00024 0.00000 -0.00100 -0.00101 2.08061 A47 2.20833 -0.00025 0.00000 -0.00107 -0.00107 2.20726 A48 2.11509 -0.00032 0.00000 -0.00134 -0.00134 2.11374 A49 2.09031 -0.00018 0.00000 -0.00077 -0.00077 2.08954 A50 2.07778 0.00050 0.00000 0.00211 0.00211 2.07990 A51 2.10724 -0.00033 0.00000 -0.00128 -0.00128 2.10596 A52 2.09721 0.00052 0.00000 0.00288 0.00287 2.10008 A53 2.07852 -0.00019 0.00000 -0.00152 -0.00153 2.07699 A54 2.09037 -0.00058 0.00000 -0.00240 -0.00240 2.08797 A55 2.10238 -0.00035 0.00000 -0.00277 -0.00277 2.09961 A56 2.09038 0.00093 0.00000 0.00518 0.00518 2.09556 A57 2.09327 -0.00043 0.00000 -0.00181 -0.00181 2.09147 A58 2.09652 -0.00080 0.00000 -0.00329 -0.00329 2.09323 A59 2.09339 0.00124 0.00000 0.00509 0.00509 2.09848 A60 2.09188 -0.00088 0.00000 -0.00386 -0.00386 2.08801 A61 2.09026 0.00095 0.00000 0.00510 0.00510 2.09536 A62 2.10104 -0.00007 0.00000 -0.00124 -0.00124 2.09980 A63 2.10563 0.00005 0.00000 0.00035 0.00035 2.10598 A64 2.08163 0.00046 0.00000 0.00285 0.00285 2.08448 A65 2.09592 -0.00051 0.00000 -0.00320 -0.00320 2.09271 A66 2.09692 0.00075 0.00000 0.00297 0.00297 2.09989 A67 2.14021 -0.00009 0.00000 -0.00040 -0.00040 2.13981 A68 2.04539 -0.00066 0.00000 -0.00243 -0.00243 2.04296 A69 2.09382 0.00005 0.00000 0.00027 0.00027 2.09409 A70 2.08578 0.00034 0.00000 0.00216 0.00215 2.08793 A71 2.10350 -0.00038 0.00000 -0.00235 -0.00236 2.10114 A72 2.07273 -0.00062 0.00000 -0.00244 -0.00244 2.07029 A73 2.07572 0.00013 0.00000 0.00055 0.00055 2.07627 A74 2.13474 0.00049 0.00000 0.00188 0.00189 2.13662 A75 2.06482 -0.00035 0.00000 -0.00173 -0.00173 2.06309 A76 2.09709 0.00061 0.00000 0.00353 0.00353 2.10063 A77 2.12127 -0.00025 0.00000 -0.00180 -0.00180 2.11947 A78 2.08097 0.00007 0.00000 0.00031 0.00031 2.08128 A79 2.12118 -0.00035 0.00000 -0.00211 -0.00211 2.11907 A80 2.08104 0.00028 0.00000 0.00180 0.00180 2.08283 A81 2.08582 -0.00045 0.00000 -0.00185 -0.00185 2.08397 A82 2.05068 0.00005 0.00000 0.00014 0.00014 2.05082 A83 2.14663 0.00040 0.00000 0.00169 0.00170 2.14833 A84 3.13964 0.00012 0.00000 0.00684 0.00684 3.14649 A85 3.14479 -0.00015 0.00000 -0.00871 -0.00871 3.13608 D1 -0.00131 -0.00002 0.00000 -0.00271 -0.00272 -0.00402 D2 3.12954 0.00012 0.00000 0.00894 0.00898 3.13851 D3 0.00867 0.00002 0.00000 0.00171 0.00171 0.01038 D4 -3.10762 -0.00009 0.00000 -0.00320 -0.00319 -3.11081 D5 1.16519 0.00074 0.00000 0.05111 0.05112 1.21631 D6 -0.95532 0.00146 0.00000 0.06409 0.06407 -0.89125 D7 -3.05225 0.00082 0.00000 0.05571 0.05572 -2.99653 D8 0.00816 -0.00002 0.00000 -0.00161 -0.00162 0.00654 D9 3.07611 -0.00007 0.00000 -0.00008 -0.00008 3.07603 D10 -0.01039 0.00010 0.00000 0.00352 0.00351 -0.00688 D11 3.13273 0.00023 0.00000 0.00798 0.00797 3.14070 D12 -3.06933 -0.00002 0.00000 0.00114 0.00114 -3.06819 D13 0.07380 0.00011 0.00000 0.00560 0.00559 0.07939 D14 -1.61833 0.00023 0.00000 0.01224 0.01225 -1.60608 D15 2.52288 0.00008 0.00000 0.01323 0.01323 2.53610 D16 0.47564 0.00019 0.00000 0.01528 0.01528 0.49092 D17 1.43292 0.00025 0.00000 0.01436 0.01437 1.44729 D18 -0.70906 0.00010 0.00000 0.01536 0.01535 -0.69372 D19 -2.75630 0.00021 0.00000 0.01740 0.01740 -2.73890 D20 -0.00365 -0.00003 0.00000 -0.00067 -0.00067 -0.00432 D21 3.13099 0.00000 0.00000 -0.00008 -0.00008 3.13091 D22 -0.00229 0.00009 0.00000 0.00268 0.00267 0.00038 D23 -3.13681 0.00005 0.00000 0.00208 0.00207 -3.13473 D24 0.00748 -0.00009 0.00000 -0.00356 -0.00357 0.00391 D25 -3.13572 -0.00023 0.00000 -0.00823 -0.00825 3.13922 D26 -0.00646 0.00002 0.00000 0.00292 0.00292 -0.00353 D27 -3.13714 -0.00014 0.00000 -0.00897 -0.00894 3.13710 D28 0.01355 0.00000 0.00000 -0.00157 -0.00156 0.01199 D29 -3.14096 0.00004 0.00000 0.00137 0.00137 -3.13959 D30 0.90420 0.00091 0.00000 0.06817 0.06817 0.97236 D31 3.03089 -0.00007 0.00000 0.05315 0.05316 3.08404 D32 -1.13638 0.00042 0.00000 0.06022 0.06022 -1.07616 D33 3.03694 0.00057 0.00000 0.06323 0.06323 3.10017 D34 -1.11955 -0.00041 0.00000 0.04822 0.04822 -1.07134 D35 0.99636 0.00008 0.00000 0.05529 0.05529 1.05165 D36 -1.15090 0.00052 0.00000 0.06128 0.06127 -1.08963 D37 0.97579 -0.00046 0.00000 0.04626 0.04626 1.02205 D38 3.09170 0.00003 0.00000 0.05333 0.05333 -3.13815 D39 -1.02002 -0.00047 0.00000 -0.01969 -0.01968 -1.03970 D40 1.11179 -0.00035 0.00000 -0.02492 -0.02489 1.08689 D41 -3.10905 -0.00050 0.00000 -0.02417 -0.02416 -3.13321 D42 -3.14118 0.00013 0.00000 -0.00684 -0.00686 3.13515 D43 -1.00937 0.00026 0.00000 -0.01207 -0.01208 -1.02145 D44 1.05297 0.00010 0.00000 -0.01132 -0.01134 1.04163 D45 1.03914 0.00010 0.00000 -0.01104 -0.01104 1.02810 D46 -3.11223 0.00023 0.00000 -0.01627 -0.01626 -3.12849 D47 -1.04989 0.00007 0.00000 -0.01552 -0.01553 -1.06542 D48 -0.04286 0.00003 0.00000 0.02435 0.02437 -0.01849 D49 3.13875 -0.00002 0.00000 0.02018 0.02019 -3.12425 D50 2.03195 0.00020 0.00000 0.02493 0.02493 2.05688 D51 -1.06963 0.00014 0.00000 0.02075 0.02075 -1.04889 D52 -2.14073 0.00019 0.00000 0.02532 0.02531 -2.11542 D53 1.04087 0.00014 0.00000 0.02114 0.02113 1.06200 D54 0.99882 -0.00036 0.00000 0.00236 0.00236 1.00118 D55 3.09793 -0.00048 0.00000 0.00040 0.00039 3.09832 D56 -1.09051 -0.00069 0.00000 -0.00343 -0.00343 -1.09394 D57 -1.13986 0.00067 0.00000 0.01457 0.01458 -1.12528 D58 0.95925 0.00056 0.00000 0.01261 0.01261 0.97186 D59 3.05400 0.00034 0.00000 0.00879 0.00879 3.06279 D60 3.07618 0.00021 0.00000 0.00976 0.00976 3.08594 D61 -1.10790 0.00009 0.00000 0.00780 0.00780 -1.10010 D62 0.98685 -0.00012 0.00000 0.00398 0.00397 0.99082 D63 2.36171 0.00008 0.00000 0.02535 0.02534 2.38705 D64 -0.79173 0.00025 0.00000 0.03823 0.03822 -0.75351 D65 -1.77517 0.00017 0.00000 0.02032 0.02033 -1.75484 D66 1.35458 0.00035 0.00000 0.03321 0.03321 1.38779 D67 0.30169 0.00016 0.00000 0.02338 0.02338 0.32508 D68 -2.85174 0.00034 0.00000 0.03627 0.03626 -2.81548 D69 -0.01425 -0.00002 0.00000 -0.00051 -0.00051 -0.01477 D70 3.14137 -0.00007 0.00000 -0.00370 -0.00370 3.13767 D71 3.09966 0.00009 0.00000 0.00476 0.00477 3.10443 D72 -0.02790 0.00004 0.00000 0.00158 0.00158 -0.02632 D73 2.82320 0.00000 0.00000 0.00145 0.00145 2.82466 D74 -0.31869 0.00004 0.00000 0.00339 0.00339 -0.31530 D75 -0.33306 0.00006 0.00000 0.00480 0.00480 -0.32826 D76 2.80823 0.00009 0.00000 0.00675 0.00674 2.81498 D77 3.12740 0.00006 0.00000 0.00296 0.00295 3.13036 D78 -0.03672 0.00014 0.00000 0.00669 0.00669 -0.03003 D79 -0.01389 0.00002 0.00000 0.00103 0.00102 -0.01287 D80 3.10517 0.00011 0.00000 0.00476 0.00476 3.10993 D81 -3.13093 -0.00007 0.00000 -0.00333 -0.00333 -3.13426 D82 0.00600 -0.00010 0.00000 -0.00455 -0.00456 0.00145 D83 0.01037 -0.00003 0.00000 -0.00143 -0.00143 0.00894 D84 -3.13589 -0.00006 0.00000 -0.00265 -0.00265 -3.13854 D85 0.00731 0.00001 0.00000 0.00049 0.00049 0.00780 D86 3.13822 0.00004 0.00000 0.00147 0.00146 3.13968 D87 -3.11199 -0.00008 0.00000 -0.00326 -0.00325 -3.11525 D88 0.01891 -0.00005 0.00000 -0.00228 -0.00228 0.01663 D89 3.14113 -0.00004 0.00000 -0.00165 -0.00165 3.13948 D90 0.00293 -0.00004 0.00000 -0.00164 -0.00164 0.00129 D91 0.01015 -0.00005 0.00000 -0.00257 -0.00257 0.00758 D92 -3.12806 -0.00005 0.00000 -0.00256 -0.00256 -3.13062 D93 3.13860 0.00003 0.00000 0.00125 0.00125 3.13984 D94 -0.00124 0.00006 0.00000 0.00279 0.00279 0.00156 D95 -0.00639 0.00003 0.00000 0.00125 0.00124 -0.00515 D96 3.13696 0.00006 0.00000 0.00279 0.00279 3.13975 D97 -0.00033 0.00001 0.00000 0.00030 0.00030 -0.00003 D98 -3.13722 0.00003 0.00000 0.00152 0.00151 -3.13571 D99 3.13949 -0.00003 0.00000 -0.00125 -0.00125 3.13825 D100 0.00260 0.00000 0.00000 -0.00003 -0.00003 0.00257 D101 -3.10381 -0.00006 0.00000 -0.00350 -0.00351 -3.10731 D102 0.02415 0.00011 0.00000 0.00385 0.00386 0.02801 D103 -0.00010 0.00000 0.00000 0.00049 0.00049 0.00039 D104 3.12786 0.00017 0.00000 0.00785 0.00786 3.13572 D105 -0.02941 0.00011 0.00000 0.00499 0.00498 -0.02443 D106 3.10098 0.00008 0.00000 0.00364 0.00364 3.10462 D107 -3.13211 0.00002 0.00000 0.00081 0.00081 -3.13129 D108 -0.00172 0.00000 0.00000 -0.00053 -0.00053 -0.00225 D109 3.14152 -0.00003 0.00000 -0.00141 -0.00141 3.14011 D110 0.00192 0.00000 0.00000 -0.00024 -0.00024 0.00168 D111 0.01371 -0.00021 0.00000 -0.00888 -0.00887 0.00484 D112 -3.12590 -0.00017 0.00000 -0.00770 -0.00770 -3.13360 D113 -3.14151 0.00003 0.00000 0.00116 0.00117 -3.14034 D114 -0.00195 0.00005 0.00000 0.00205 0.00205 0.00010 D115 -0.00191 0.00000 0.00000 -0.00001 -0.00001 -0.00192 D116 3.13765 0.00002 0.00000 0.00087 0.00087 3.13852 D117 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D118 3.14141 -0.00002 0.00000 -0.00058 -0.00058 3.14083 D119 -3.13942 -0.00002 0.00000 -0.00091 -0.00091 -3.14033 D120 0.00188 -0.00003 0.00000 -0.00148 -0.00148 0.00040 D121 3.13233 -0.00002 0.00000 -0.00103 -0.00103 3.13129 D122 0.00172 0.00000 0.00000 0.00030 0.00030 0.00202 D123 -0.00898 -0.00001 0.00000 -0.00048 -0.00048 -0.00946 D124 -3.13959 0.00002 0.00000 0.00085 0.00085 -3.13874 Item Value Threshold Converged? Maximum Force 0.004723 0.000002 NO RMS Force 0.000712 0.000001 NO Maximum Displacement 0.216388 0.000006 NO RMS Displacement 0.055650 0.000004 NO Predicted change in Energy=-4.201907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012506 7.881524 6.658247 2 9 0 -1.982423 10.861690 2.858950 3 9 0 2.406021 9.462328 0.004030 4 8 0 1.040481 8.351953 4.465059 5 7 0 1.106417 11.130186 5.098959 6 7 0 2.135443 10.867315 5.937306 7 7 0 2.710411 12.481416 4.467831 8 7 0 -0.518439 7.356573 6.472212 9 7 0 3.825683 4.366728 11.974604 10 6 0 3.069750 11.701972 5.522442 11 6 0 1.471307 12.089461 4.229945 12 6 0 -0.116487 10.359989 5.160576 13 6 0 -0.082959 9.146391 4.190945 14 6 0 -1.388607 8.303829 4.357867 15 6 0 -1.398108 7.097613 3.408128 16 6 0 -1.514451 7.833569 5.782697 17 6 0 -2.218409 7.207824 8.024764 18 6 0 -0.895724 7.002976 7.751430 19 6 0 3.022782 4.812384 11.266167 20 6 0 0.113215 6.445837 8.671169 21 6 0 -0.102954 6.423243 10.054591 22 6 0 0.845542 5.885537 10.909168 23 6 0 2.036009 5.368136 10.384467 24 6 0 2.268211 5.394879 9.004821 25 6 0 1.310337 5.931015 8.159023 26 6 0 0.057402 9.650817 2.755971 27 6 0 1.176365 9.311169 1.996974 28 6 0 1.316380 9.805733 0.710188 29 6 0 0.376876 10.642152 0.129644 30 6 0 -0.744030 10.988691 0.875082 31 6 0 -0.882305 10.491422 2.159587 32 1 0 4.038866 11.754707 5.998412 33 1 0 0.810409 12.464526 3.461694 34 1 0 0.879573 7.929092 5.325595 35 1 0 -2.242296 8.945676 4.130057 36 1 0 -2.762312 6.985951 8.930867 37 1 0 -1.010467 6.843561 10.473939 38 1 0 0.672889 5.872693 11.979237 39 1 0 3.191809 4.994988 8.601798 40 1 0 1.483256 5.948961 7.089475 41 1 0 1.934087 8.666064 2.420594 42 1 0 0.521481 11.011785 -0.878297 43 1 0 -1.510657 11.639827 0.472578 44 1 0 -0.961823 11.009402 4.931862 45 1 0 -0.213041 10.011775 6.189313 46 1 0 -0.519197 6.474095 3.584560 47 1 0 -2.295390 6.495718 3.567951 48 1 0 -1.387778 7.429832 2.367482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.937319 0.000000 3 F 8.725708 5.419153 0.000000 4 O 4.632287 4.244563 4.795665 0.000000 5 N 5.472724 3.825005 5.516251 2.850396 0.000000 6 N 5.994671 5.141315 6.103356 3.113438 1.353078 7 N 7.662160 5.218687 5.397505 4.454339 2.190192 8 N 2.555495 5.242590 7.404326 2.729409 4.331990 9 N 9.347635 12.610066 13.087216 8.946096 10.020642 10 C 7.271844 5.772756 5.992446 4.056922 2.088290 11 C 6.611199 3.913477 5.062991 3.769596 1.344818 12 C 4.095452 3.005146 5.810233 2.419613 1.446546 13 C 4.033573 2.885208 4.881095 1.402992 2.484864 14 C 2.847303 3.023577 5.890435 2.431929 3.842220 15 C 3.712690 3.848545 5.625936 2.938909 5.039167 16 C 1.735816 4.235187 7.170492 2.921057 4.266630 17 C 1.718089 6.331829 9.528920 4.959930 5.916057 18 C 2.539225 6.325104 8.773376 4.045845 5.298871 19 C 8.190070 11.503368 12.199923 7.919163 9.034464 20 C 3.985371 7.594297 9.459148 4.710039 5.974133 21 C 4.703959 8.660801 10.795591 6.022478 6.940907 22 C 6.077732 9.877525 11.582338 6.902735 7.831534 23 C 6.759389 10.146937 11.164801 6.703255 7.874132 24 C 6.290929 9.258814 9.878126 5.555272 7.035572 25 C 4.974313 7.952648 8.954027 4.424832 6.036304 26 C 5.270910 2.374385 3.622805 2.361032 2.962863 27 C 6.427907 3.622852 2.346642 2.651415 3.596669 28 C 7.604028 4.076067 1.343094 4.035920 4.589071 29 C 7.856948 3.614360 2.350572 4.947849 5.046236 30 C 6.945896 2.342109 3.607123 4.798416 4.613601 31 C 5.620255 1.355163 4.064301 3.686412 3.605959 32 H 8.072098 6.849060 6.622220 4.787506 3.130224 33 H 6.770268 3.276017 4.849186 4.239449 2.132772 34 H 4.114184 4.782833 5.744554 0.972227 3.217115 35 H 2.849103 2.313948 6.236817 3.352814 4.113968 36 H 2.455494 7.245533 10.608135 6.022511 6.842899 37 H 4.432272 8.664763 11.320305 6.525969 7.193522 38 H 6.777202 10.729418 12.621205 7.921157 8.669914 39 H 7.113579 9.704183 9.720915 5.745436 7.366098 40 H 4.912498 7.351406 7.962334 3.585802 5.563205 41 H 6.560639 4.511316 2.587768 2.253227 3.732368 42 H 8.893092 4.501008 2.594380 5.991287 6.006976 43 H 7.392083 2.553984 4.505708 5.767004 5.339683 44 H 4.119384 2.315256 6.165982 3.359935 2.078491 45 H 3.548925 3.865797 6.739370 2.701737 2.044672 46 H 4.200594 4.681722 5.505146 2.595038 5.158993 47 H 3.461884 4.434224 6.603452 3.921536 5.949334 48 H 4.610252 3.517498 4.910179 3.338649 5.232074 6 7 8 9 10 6 N 0.000000 7 N 2.257270 0.000000 8 N 4.433342 6.380206 0.000000 9 N 9.031252 11.110519 7.621475 0.000000 10 C 1.319733 1.359728 5.714863 9.798349 0.000000 11 C 2.202225 1.321210 5.602417 11.187646 2.091821 12 C 2.435545 3.601625 3.301887 9.893981 3.476201 13 C 3.306457 4.359125 2.932110 9.935190 4.271236 14 C 4.635193 5.853740 2.474862 10.035152 5.725431 15 C 5.752684 6.854796 3.198356 10.398568 6.755161 16 C 4.748604 6.417227 1.301920 8.881201 6.003930 17 C 6.058497 8.047100 2.307043 7.759131 7.377237 18 C 5.235659 7.334816 1.379773 6.861245 6.540178 19 C 8.114575 10.253244 6.480367 1.159803 8.969895 20 C 5.577892 7.800108 2.462487 5.386817 6.803128 21 C 6.458501 8.707949 3.725208 4.832173 7.646661 22 C 7.155513 9.406071 4.869391 3.510438 8.233762 23 C 7.073054 9.276861 5.077876 2.595051 8.051422 24 C 6.274937 8.426080 4.245912 3.507481 7.249059 25 C 5.475754 7.648062 2.867398 4.830384 6.584151 26 C 3.989863 4.240425 4.405178 11.274074 4.575460 27 C 4.343689 4.302197 5.169193 11.446374 4.661521 28 C 5.396349 4.818971 6.524252 12.757996 5.461485 29 C 6.072248 5.258150 7.198943 13.841181 6.120217 30 C 5.825135 5.202810 6.676154 13.708832 6.054060 31 C 4.849665 4.711228 5.344007 12.490460 5.328505 32 H 2.101004 2.153039 6.351149 9.504869 1.080978 33 H 3.230395 2.150024 6.076202 12.129956 3.151633 34 H 3.253391 4.981102 1.896561 8.098106 4.366950 35 H 5.111109 6.094658 3.314004 10.923555 6.144407 36 H 6.929242 8.948157 3.349226 7.715332 8.238396 37 H 6.831426 9.039008 4.064369 5.636935 8.047960 38 H 7.974349 10.210188 5.826533 3.494004 9.023062 39 H 6.534496 8.565513 4.886528 3.488887 7.381122 40 H 5.093431 7.145060 2.523720 5.644016 6.170064 41 H 4.153710 4.398951 4.913781 10.646198 4.486416 42 H 7.005582 5.960898 8.274780 14.841550 6.923835 43 H 6.614686 5.872626 7.438170 14.617493 6.818000 44 H 3.259472 3.983396 3.989039 10.800257 4.133040 45 H 2.512137 4.196331 2.687638 9.035897 3.752093 46 H 5.646495 6.877386 3.019486 9.680486 6.630733 47 H 6.660103 7.854706 3.511888 10.614704 7.727215 48 H 6.080544 6.835577 4.196417 11.351633 6.933579 11 12 13 14 15 11 C 0.000000 12 C 2.525517 0.000000 13 C 3.328502 1.553747 0.000000 14 C 4.746207 2.547631 1.562847 0.000000 15 C 5.816139 3.918765 2.557325 1.535269 0.000000 16 C 5.425717 2.953664 2.511244 1.505696 2.488723 17 C 7.200350 4.749505 4.797537 3.916112 4.690242 18 C 6.623897 4.311527 4.234603 3.667618 4.373284 19 C 10.240671 8.826618 8.859346 8.909273 9.301361 20 C 7.308856 5.262852 5.234872 4.930738 5.514390 21 C 8.277127 6.280887 6.465159 6.135322 6.804974 22 C 9.137410 7.347961 7.525277 7.332060 7.922669 23 C 9.130894 7.539288 7.558104 7.527695 7.965773 24 C 8.261472 6.716943 6.540278 6.590030 6.903924 25 C 7.306847 5.535551 5.293917 5.230998 5.591746 26 C 3.180992 2.513024 1.527514 2.543893 3.010428 27 C 3.576599 3.574894 2.535066 3.628723 3.676833 28 C 4.198584 4.708106 3.809010 4.783120 4.688416 29 C 4.483855 5.062934 4.352346 5.144177 5.144200 30 C 4.168275 4.376589 3.850459 4.444520 4.688777 31 C 3.518466 3.099949 2.564075 3.142346 3.652786 32 H 3.135585 4.462529 5.201893 6.637576 7.613066 33 H 1.080588 2.859092 3.512824 4.790636 5.803806 34 H 4.342726 2.632229 1.922424 2.494307 3.091256 35 H 4.866642 2.753418 2.169501 1.092085 2.156194 36 H 8.128222 5.709607 5.857755 4.953402 5.689829 37 H 8.524442 6.433995 6.755687 6.299342 7.080994 38 H 9.966805 8.200798 8.482093 8.261082 8.902436 39 H 8.509099 7.181230 6.885773 7.066795 7.243105 40 H 6.773683 5.073164 4.591084 4.610280 4.813935 41 H 3.899688 3.818604 2.726413 3.863229 3.812976 42 H 5.306382 6.107358 5.435279 6.196683 6.113838 43 H 4.817893 5.055593 4.699128 5.122427 5.409421 44 H 2.753059 1.090248 2.189103 2.798525 4.220688 45 H 3.315558 1.090356 2.181579 2.766447 4.199014 46 H 5.992575 4.212620 2.774738 2.168364 1.091964 47 H 6.776149 4.713455 3.508424 2.171517 1.092216 48 H 5.775403 4.243038 2.823853 2.173822 1.092438 16 17 18 19 20 16 C 0.000000 17 C 2.431867 0.000000 18 C 2.224548 1.366079 0.000000 19 C 7.731913 6.611725 5.701470 0.000000 20 C 3.594213 2.536717 1.474545 4.227028 0.000000 21 C 4.714915 3.034949 2.503823 3.719275 1.400392 22 C 5.970352 4.410899 3.775181 2.453462 2.420512 23 C 6.313510 5.201223 4.266221 1.435262 2.791767 24 C 5.535145 4.937312 3.763967 2.454051 2.420712 25 C 4.152839 3.755040 2.486351 3.719966 1.400156 26 C 3.864478 6.237605 5.733596 10.228752 6.727896 27 C 4.873961 7.230685 6.537206 10.467391 7.340661 28 C 6.134606 8.529180 7.894805 11.801443 8.724319 29 C 6.589558 8.992388 8.541354 12.845590 9.520306 30 C 5.884983 8.221113 7.949408 12.661370 9.063739 31 C 4.537699 6.853283 6.590761 11.420638 7.730363 32 H 6.801557 7.995858 7.071222 8.773683 7.123094 33 H 5.677832 7.591328 7.151310 11.151667 7.990577 34 H 2.439143 4.171719 3.145480 7.042557 3.739013 35 H 2.120792 4.264909 4.324544 9.784131 5.693797 36 H 3.490929 1.079851 2.208056 6.606461 2.937315 37 H 4.820982 2.755044 2.729585 4.584801 2.161209 38 H 6.857594 5.077404 4.648918 2.674831 3.403681 39 H 6.176872 5.873676 4.632825 2.675963 3.404044 40 H 3.774343 4.020178 2.684898 4.594204 2.150733 41 H 4.887657 7.125757 6.260311 9.709802 6.878566 42 H 7.656038 10.061889 9.620353 13.862795 10.592774 43 H 6.533375 8.785163 8.652180 13.552403 9.840295 44 H 3.333952 5.059353 4.899569 9.716148 5.997021 45 H 2.569744 3.905448 3.458198 7.954789 4.356830 46 H 2.769568 4.810519 4.217142 8.620556 5.125849 47 H 2.702741 4.514001 4.440480 9.506792 5.643287 48 H 3.441329 5.722244 5.423210 10.270865 6.554211 21 22 23 24 25 21 C 0.000000 22 C 1.385307 0.000000 23 C 2.407744 1.400080 0.000000 24 C 2.789619 2.427194 1.399306 0.000000 25 C 2.415132 2.789516 2.407495 1.385763 0.000000 26 C 7.982031 9.015161 8.969403 7.877107 6.678305 27 C 8.654593 9.553617 9.307875 8.101813 7.029526 28 C 10.038607 10.936582 10.667793 9.442593 8.396346 29 C 10.795092 11.791657 11.650294 10.482356 9.356126 30 C 10.272180 11.368896 11.390683 10.317800 9.102544 31 C 8.915636 10.037669 10.119944 9.097127 7.848454 32 H 7.876025 8.292164 8.002324 7.254042 6.784430 33 H 8.988750 9.937263 9.989275 9.101173 8.062356 34 H 5.059284 5.945886 5.786884 4.678382 3.493735 35 H 6.785246 8.053294 8.379757 7.531013 6.159704 36 H 2.941357 4.259248 5.268221 5.276660 4.277278 37 H 1.084480 2.133542 3.386132 3.873850 3.402603 38 H 2.146928 1.083985 2.157769 3.408887 3.873471 39 H 3.873756 3.409106 2.157087 1.084146 2.147587 40 H 3.396016 3.873081 3.391145 2.142828 1.083585 41 H 8.213263 8.998452 8.620324 7.359642 6.387419 42 H 11.873192 12.857984 12.688358 11.501162 10.397580 43 H 11.000426 12.148496 12.253918 11.228464 9.981483 44 H 6.929132 8.077670 8.398915 7.651470 6.431742 45 H 5.275420 6.357945 6.649881 5.949742 4.780486 46 H 6.483606 7.473874 7.347854 6.189796 4.956596 47 H 6.847520 8.008198 8.154590 7.183165 5.864989 48 H 7.858476 8.962865 8.957954 7.846117 6.562638 26 27 28 29 30 26 C 0.000000 27 C 1.394100 0.000000 28 C 2.407126 1.385647 0.000000 29 C 2.825314 2.428502 1.385386 0.000000 30 C 2.443347 2.785792 2.381569 1.390035 0.000000 31 C 1.394754 2.378563 2.721239 2.393517 1.384323 32 H 5.549039 5.493296 6.259053 7.006453 7.050630 33 H 2.997001 3.496139 3.859530 3.822506 3.359305 34 H 3.200511 3.616343 5.001456 5.883137 5.639530 35 H 2.770190 4.046094 5.009929 5.073599 4.124751 36 H 7.292574 8.306545 9.600337 10.034133 9.219059 37 H 8.281791 9.095617 10.465157 11.106685 10.459022 38 H 9.986075 10.569872 11.953007 12.776863 12.307857 39 H 8.104008 8.143410 9.430695 10.563697 10.541226 40 H 5.875036 6.110007 7.456396 8.466957 8.305321 41 H 2.145731 1.081553 2.146136 3.402688 3.867236 42 H 3.908389 3.404137 2.147023 1.083274 2.162496 43 H 3.410111 3.868659 3.378239 2.162347 1.083377 44 H 2.760267 4.008667 4.945863 4.998829 4.062675 45 H 3.462841 4.471801 5.692311 6.120864 5.429306 46 H 3.333255 3.666654 4.767722 5.487449 5.270047 47 H 4.018656 4.737913 5.671675 6.012976 5.463064 48 H 2.678105 3.201802 3.962828 4.294290 3.912436 31 32 33 34 35 31 C 0.000000 32 H 6.367919 0.000000 33 H 2.907559 4.166739 0.000000 34 H 4.437719 5.006909 4.903985 0.000000 35 H 2.849852 7.129825 4.706168 3.494113 0.000000 36 H 7.853215 8.808878 8.525899 5.210646 5.211402 37 H 9.080295 8.345385 9.169646 5.590713 6.795670 38 H 10.962518 9.038703 10.771244 6.967241 8.919145 39 H 9.397407 7.293073 9.374738 4.968793 8.070558 40 H 7.108700 6.436477 7.487729 2.719673 5.623006 41 H 3.366321 5.174030 4.095712 3.177130 4.521352 42 H 3.386758 7.759707 4.585789 6.936822 6.082013 43 H 2.135337 7.832321 3.873280 6.560071 4.601185 44 H 2.821371 5.167194 2.723891 3.610274 2.557629 45 H 4.112988 4.599235 3.808325 2.505471 3.081392 46 H 4.278003 7.381563 6.137443 2.665478 3.061919 47 H 4.466089 8.584107 6.729334 3.901828 2.514175 48 H 3.109993 7.831773 5.601559 3.760395 2.476824 36 37 38 39 40 36 H 0.000000 37 H 2.338869 0.000000 38 H 4.725728 2.458087 0.000000 39 H 6.286794 4.957948 4.303769 0.000000 40 H 4.742459 4.298087 4.957044 2.473123 0.000000 41 H 8.201377 8.766314 10.037987 7.298351 5.420732 42 H 11.100015 12.189923 13.847360 11.541433 9.489077 43 H 9.734878 11.103224 13.054920 11.504403 9.226744 44 H 5.951635 6.933341 8.872630 8.178891 6.020114 45 H 4.813576 5.388087 7.172175 6.525430 4.493792 46 H 5.820356 6.916746 8.500197 6.413423 4.070628 47 H 5.405479 7.033113 8.941396 7.596127 5.194058 48 H 6.720445 8.136382 9.952731 8.109733 5.721278 41 42 43 44 45 41 H 0.000000 42 H 4.287254 0.000000 43 H 4.950182 2.519699 0.000000 44 H 4.492660 5.996511 4.536945 0.000000 45 H 4.541403 7.175699 6.084031 1.771191 0.000000 46 H 3.489720 6.449088 6.111646 4.751858 4.403822 47 H 4.890328 6.935326 6.054668 4.900204 4.854933 48 H 3.544838 5.197186 4.618422 4.423890 4.759499 46 47 48 46 H 0.000000 47 H 1.776402 0.000000 48 H 1.774583 1.771286 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323909 0.0736249 0.0658561 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.2088022649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.1661613871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.045410 -0.016659 0.021466 Rot= 0.999999 0.000674 0.000524 -0.000858 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3639 731. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3654 3653. Error on total polarization charges = 0.01015 SCF Done: E(RwB97XD) = -1794.99657249 A.U. after 11 cycles NFock= 11 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 0.000960127 -0.000462348 -0.000470750 2 9 0.000126639 -0.000552733 -0.000019822 3 9 0.000903326 -0.000307235 -0.000505408 4 8 0.002779708 0.002241976 -0.003169042 5 7 0.002623996 0.000840964 0.000832079 6 7 -0.000341127 -0.001399293 0.001324762 7 7 0.000705829 0.001345151 -0.000638449 8 7 -0.001154638 -0.001219284 0.001409942 9 7 -0.000159943 -0.000193819 0.000188274 10 6 -0.002515567 -0.000026989 -0.001529626 11 6 0.000088518 -0.000400990 0.000695588 12 6 -0.000359197 -0.000062896 -0.000464257 13 6 -0.000320453 0.000210916 0.000098630 14 6 0.000573246 -0.000025927 -0.000603549 15 6 -0.000253070 0.000012975 -0.000112335 16 6 -0.002551952 0.001152608 0.000174515 17 6 0.000479374 0.000049849 -0.000227073 18 6 0.000147337 -0.000268535 0.000795989 19 6 0.000504109 0.000314025 -0.000298189 20 6 0.000211339 -0.000105755 -0.000006211 21 6 -0.000132233 0.000093295 -0.000330558 22 6 0.000435197 -0.000219421 0.000051258 23 6 -0.000596393 0.000010839 0.000124580 24 6 0.000350868 -0.000206054 0.000253068 25 6 -0.000465990 0.000306796 0.000089949 26 6 -0.000109366 -0.000555951 0.000264283 27 6 -0.000085440 -0.000170001 0.000156459 28 6 -0.001351521 0.000485513 0.000928813 29 6 0.000506837 -0.000138616 -0.000301807 30 6 -0.000077141 -0.000052847 0.000134392 31 6 -0.000664290 -0.000240868 0.000277843 32 1 -0.000222894 -0.000069307 -0.000090389 33 1 0.000378523 0.000276447 0.000006654 34 1 -0.000559438 -0.001213693 0.001505250 35 1 -0.000148912 0.000229089 -0.000193560 36 1 -0.000021075 0.000061502 -0.000109460 37 1 0.000017465 -0.000053652 -0.000013093 38 1 0.000004598 -0.000004751 -0.000084758 39 1 -0.000100561 0.000025977 0.000039592 40 1 0.000078728 -0.000145781 0.000043252 41 1 0.000069964 -0.000116949 0.000066591 42 1 -0.000123531 0.000035792 0.000050456 43 1 0.000026164 0.000015014 -0.000045367 44 1 0.000346781 0.000422605 -0.000111137 45 1 0.000168513 0.000116784 -0.000241720 46 1 -0.000053350 0.000007602 -0.000005280 47 1 -0.000092104 -0.000091795 -0.000018091 48 1 -0.000026998 0.000049769 0.000077713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169042 RMS 0.000726473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003228678 RMS 0.000635146 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= -1.91D-04 DEPred=-4.20D-04 R= 4.55D-01 Trust test= 4.55D-01 RLast= 2.34D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00261 0.00299 0.00463 0.00709 Eigenvalues --- 0.01039 0.01102 0.01266 0.01368 0.01483 Eigenvalues --- 0.01607 0.01635 0.01703 0.01711 0.01797 Eigenvalues --- 0.02024 0.02100 0.02108 0.02157 0.02163 Eigenvalues --- 0.02184 0.02191 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02224 0.02230 0.02245 0.02251 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02375 Eigenvalues --- 0.02461 0.02518 0.02553 0.04237 0.04395 Eigenvalues --- 0.04649 0.05166 0.05384 0.05583 0.05612 Eigenvalues --- 0.05808 0.06603 0.07275 0.09449 0.12637 Eigenvalues --- 0.15321 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16398 Eigenvalues --- 0.17271 0.17520 0.18744 0.21977 0.22122 Eigenvalues --- 0.22382 0.22863 0.23407 0.23530 0.23669 Eigenvalues --- 0.23843 0.24376 0.24537 0.24719 0.24970 Eigenvalues --- 0.24989 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26090 0.27279 0.28935 0.29038 Eigenvalues --- 0.30697 0.31224 0.32811 0.34023 0.34486 Eigenvalues --- 0.34541 0.34587 0.34629 0.34683 0.35069 Eigenvalues --- 0.35307 0.35415 0.35504 0.35524 0.35556 Eigenvalues --- 0.35573 0.35617 0.35809 0.35891 0.36030 Eigenvalues --- 0.36207 0.38425 0.40113 0.41966 0.42596 Eigenvalues --- 0.43172 0.43277 0.44770 0.45835 0.46021 Eigenvalues --- 0.46806 0.46855 0.46941 0.47131 0.47500 Eigenvalues --- 0.47925 0.48107 0.48261 0.49672 0.51801 Eigenvalues --- 0.52564 0.53661 0.54030 0.56328 0.59190 Eigenvalues --- 0.62082 0.64297 1.28222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.05551293D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64048 0.35952 Iteration 1 RMS(Cart)= 0.06399203 RMS(Int)= 0.00073621 Iteration 2 RMS(Cart)= 0.00133578 RMS(Int)= 0.00000882 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28022 -0.00096 0.00064 -0.00349 -0.00285 3.27737 R2 3.24672 0.00013 0.00089 -0.00215 -0.00126 3.24546 R3 2.56089 -0.00026 0.00111 -0.00318 -0.00206 2.55882 R4 2.53808 0.00108 -0.00227 0.00704 0.00477 2.54285 R5 2.65127 0.00087 -0.00196 0.00625 0.00429 2.65556 R6 1.83724 0.00195 -0.00093 0.00475 0.00381 1.84106 R7 2.55695 -0.00107 -0.00104 0.00142 0.00039 2.55733 R8 2.54134 0.00028 0.00198 -0.00475 -0.00276 2.53858 R9 2.73358 0.00087 -0.00232 0.00739 0.00507 2.73864 R10 2.49393 0.00006 -0.00020 0.00057 0.00036 2.49430 R11 2.56951 -0.00012 -0.00024 0.00046 0.00022 2.56973 R12 2.49673 -0.00081 -0.00276 0.00627 0.00351 2.50023 R13 2.46027 0.00121 -0.00048 0.00245 0.00198 2.46225 R14 2.60739 0.00018 -0.00040 0.00130 0.00089 2.60828 R15 2.19171 0.00008 -0.00045 0.00120 0.00075 2.19245 R16 2.04275 -0.00024 -0.00046 0.00075 0.00029 2.04304 R17 2.04201 -0.00014 0.00015 -0.00064 -0.00048 2.04153 R18 2.93616 0.00067 0.00011 0.00129 0.00140 2.93756 R19 2.06027 0.00001 0.00078 -0.00198 -0.00121 2.05906 R20 2.06047 -0.00028 0.00033 -0.00137 -0.00104 2.05944 R21 2.95335 0.00211 0.00118 0.00209 0.00327 2.95662 R22 2.88658 -0.00154 -0.00094 -0.00091 -0.00185 2.88473 R23 2.90124 0.00006 0.00002 0.00010 0.00011 2.90135 R24 2.84535 0.00198 0.00021 0.00345 0.00366 2.84902 R25 2.06374 0.00029 0.00057 -0.00093 -0.00036 2.06338 R26 2.06351 -0.00005 -0.00024 0.00052 0.00029 2.06380 R27 2.06399 0.00012 0.00040 -0.00080 -0.00040 2.06359 R28 2.06441 -0.00006 -0.00006 0.00004 -0.00002 2.06439 R29 2.58152 -0.00057 -0.00013 -0.00042 -0.00056 2.58095 R30 2.04062 -0.00009 -0.00018 0.00030 0.00012 2.04074 R31 2.78649 0.00020 0.00006 0.00021 0.00027 2.78676 R32 2.71225 0.00012 0.00077 -0.00178 -0.00101 2.71124 R33 2.64636 -0.00016 -0.00089 0.00205 0.00116 2.64752 R34 2.64591 -0.00019 -0.00101 0.00234 0.00133 2.64724 R35 2.61785 0.00028 0.00012 0.00006 0.00018 2.61803 R36 2.04937 -0.00004 0.00030 -0.00084 -0.00054 2.04883 R37 2.64577 -0.00035 -0.00086 0.00171 0.00085 2.64662 R38 2.04843 -0.00008 0.00007 -0.00033 -0.00026 2.04817 R39 2.64430 -0.00020 -0.00069 0.00149 0.00080 2.64510 R40 2.61871 0.00030 0.00023 -0.00018 0.00005 2.61876 R41 2.04874 -0.00011 -0.00003 -0.00013 -0.00015 2.04859 R42 2.04768 -0.00003 0.00005 -0.00018 -0.00013 2.04755 R43 2.63447 -0.00049 -0.00053 0.00065 0.00012 2.63458 R44 2.63570 -0.00040 -0.00011 -0.00030 -0.00040 2.63530 R45 2.61849 -0.00025 0.00012 -0.00066 -0.00053 2.61796 R46 2.04384 0.00015 0.00007 0.00007 0.00015 2.04399 R47 2.61800 -0.00007 0.00011 -0.00034 -0.00023 2.61777 R48 2.62679 0.00027 0.00018 -0.00005 0.00013 2.62691 R49 2.04709 -0.00005 -0.00005 0.00004 -0.00001 2.04708 R50 2.61599 0.00001 -0.00024 0.00063 0.00039 2.61639 R51 2.04729 0.00001 0.00012 -0.00030 -0.00018 2.04711 A1 1.56226 0.00075 -0.00029 0.00253 0.00223 1.56450 A2 1.86157 -0.00005 0.00352 -0.00924 -0.00572 1.85584 A3 1.90986 0.00088 0.00103 -0.00039 0.00064 1.91050 A4 2.10959 -0.00062 -0.00265 0.00537 0.00271 2.11230 A5 2.26101 -0.00025 0.00157 -0.00449 -0.00293 2.25808 A6 1.79339 -0.00178 -0.00312 0.00318 0.00006 1.79346 A7 1.78999 -0.00155 -0.00202 0.00099 -0.00103 1.78896 A8 1.95597 0.00110 0.00122 -0.00001 0.00121 1.95718 A9 2.00343 0.00204 0.00356 -0.00345 0.00010 2.00353 A10 2.12601 -0.00107 -0.00175 0.00142 -0.00032 2.12569 A11 2.15372 -0.00096 -0.00181 0.00202 0.00021 2.15393 A12 1.92808 0.00042 0.00054 -0.00031 0.00023 1.92832 A13 2.14249 0.00024 0.00046 0.00005 0.00050 2.14299 A14 2.21260 -0.00066 -0.00100 0.00021 -0.00080 2.21180 A15 1.95094 0.00143 0.00137 0.00068 0.00205 1.95299 A16 1.90646 -0.00067 0.00129 -0.00433 -0.00306 1.90341 A17 1.85990 -0.00063 -0.00257 0.00252 -0.00006 1.85984 A18 1.92951 0.00008 -0.00116 0.00591 0.00475 1.93426 A19 1.91905 -0.00054 -0.00020 -0.00234 -0.00254 1.91651 A20 1.89599 0.00027 0.00126 -0.00272 -0.00146 1.89453 A21 1.91520 -0.00081 0.00146 -0.00289 -0.00142 1.91377 A22 1.92072 0.00220 0.00280 0.00632 0.00914 1.92986 A23 1.87230 -0.00079 -0.00270 0.00045 -0.00223 1.87006 A24 1.91390 0.00002 0.00153 -0.00170 -0.00017 1.91373 A25 1.90742 0.00132 -0.00074 0.00280 0.00205 1.90947 A26 1.93385 -0.00196 -0.00245 -0.00496 -0.00741 1.92644 A27 1.94193 -0.00081 -0.00042 0.00242 0.00195 1.94388 A28 1.91694 0.00323 0.00392 0.00837 0.01228 1.92922 A29 1.89012 -0.00101 -0.00187 -0.00374 -0.00559 1.88453 A30 1.91717 -0.00122 -0.00042 0.00160 0.00111 1.91829 A31 1.90485 0.00064 -0.00014 -0.00459 -0.00473 1.90013 A32 1.89191 -0.00084 -0.00115 -0.00442 -0.00555 1.88636 A33 1.92164 0.00003 -0.00125 0.00339 0.00214 1.92378 A34 1.92573 0.00008 0.00142 -0.00335 -0.00192 1.92381 A35 1.92869 -0.00012 -0.00040 0.00049 0.00010 1.92878 A36 1.89962 -0.00004 0.00048 -0.00129 -0.00081 1.89881 A37 1.89647 0.00004 -0.00083 0.00229 0.00146 1.89794 A38 1.89099 0.00000 0.00057 -0.00156 -0.00099 1.88999 A39 1.98584 -0.00126 -0.00055 -0.00161 -0.00219 1.98365 A40 2.14220 -0.00079 -0.00152 0.00175 0.00018 2.14238 A41 2.15515 0.00206 0.00205 -0.00013 0.00187 2.15701 A42 1.92535 0.00017 0.00038 -0.00081 -0.00044 1.92491 A43 2.11199 -0.00017 0.00066 -0.00217 -0.00150 2.11049 A44 2.24563 0.00000 -0.00108 0.00300 0.00193 2.24755 A45 1.99526 -0.00075 -0.00076 -0.00007 -0.00084 1.99442 A46 2.08061 0.00049 0.00036 0.00038 0.00075 2.08136 A47 2.20726 0.00026 0.00038 -0.00029 0.00010 2.20736 A48 2.11374 -0.00013 0.00048 -0.00158 -0.00109 2.11265 A49 2.08954 0.00030 0.00028 0.00005 0.00033 2.08987 A50 2.07990 -0.00017 -0.00076 0.00152 0.00076 2.08066 A51 2.10596 0.00008 0.00046 -0.00096 -0.00050 2.10546 A52 2.10008 -0.00003 -0.00103 0.00256 0.00153 2.10161 A53 2.07699 -0.00005 0.00055 -0.00155 -0.00100 2.07599 A54 2.08797 0.00004 0.00086 -0.00212 -0.00126 2.08672 A55 2.09961 -0.00003 0.00100 -0.00264 -0.00164 2.09797 A56 2.09556 -0.00001 -0.00186 0.00477 0.00290 2.09846 A57 2.09147 0.00015 0.00065 -0.00127 -0.00062 2.09084 A58 2.09323 -0.00011 0.00118 -0.00330 -0.00212 2.09111 A59 2.09848 -0.00004 -0.00183 0.00457 0.00274 2.10122 A60 2.08801 0.00000 0.00139 -0.00358 -0.00220 2.08582 A61 2.09536 0.00000 -0.00183 0.00471 0.00288 2.09824 A62 2.09980 0.00000 0.00045 -0.00113 -0.00069 2.09912 A63 2.10598 0.00009 -0.00013 0.00060 0.00047 2.10645 A64 2.08448 0.00010 -0.00102 0.00306 0.00204 2.08652 A65 2.09271 -0.00019 0.00115 -0.00367 -0.00252 2.09019 A66 2.09989 0.00001 -0.00107 0.00292 0.00183 2.10172 A67 2.13981 -0.00055 0.00014 -0.00163 -0.00151 2.13830 A68 2.04296 0.00055 0.00087 -0.00087 -0.00001 2.04295 A69 2.09409 -0.00032 -0.00010 -0.00080 -0.00089 2.09320 A70 2.08793 0.00013 -0.00077 0.00238 0.00161 2.08955 A71 2.10114 0.00019 0.00085 -0.00156 -0.00071 2.10043 A72 2.07029 -0.00020 0.00088 -0.00278 -0.00191 2.06838 A73 2.07627 -0.00001 -0.00020 0.00046 0.00027 2.07654 A74 2.13662 0.00021 -0.00068 0.00232 0.00164 2.13826 A75 2.06309 -0.00011 0.00062 -0.00175 -0.00113 2.06196 A76 2.10063 0.00018 -0.00127 0.00386 0.00259 2.10322 A77 2.11947 -0.00007 0.00065 -0.00211 -0.00146 2.11801 A78 2.08128 -0.00010 -0.00011 0.00012 0.00001 2.08129 A79 2.11907 -0.00001 0.00076 -0.00209 -0.00133 2.11775 A80 2.08283 0.00011 -0.00065 0.00197 0.00132 2.08415 A81 2.08397 -0.00030 0.00066 -0.00244 -0.00178 2.08220 A82 2.05082 0.00053 -0.00005 0.00152 0.00147 2.05229 A83 2.14833 -0.00023 -0.00061 0.00096 0.00035 2.14868 A84 3.14649 -0.00044 -0.00246 -0.01126 -0.01372 3.13276 A85 3.13608 0.00040 0.00313 0.00759 0.01072 3.14680 D1 -0.00402 0.00022 0.00098 0.00840 0.00937 0.00535 D2 3.13851 -0.00027 -0.00323 -0.00584 -0.00906 3.12945 D3 0.01038 -0.00015 -0.00062 -0.00579 -0.00641 0.00397 D4 -3.11081 -0.00006 0.00115 -0.00677 -0.00564 -3.11645 D5 1.21631 0.00037 -0.01838 0.06362 0.04524 1.26155 D6 -0.89125 -0.00055 -0.02304 0.06356 0.04053 -0.85072 D7 -2.99653 0.00104 -0.02003 0.06565 0.04561 -2.95091 D8 0.00654 -0.00002 0.00058 -0.00285 -0.00226 0.00428 D9 3.07603 0.00009 0.00003 0.00341 0.00345 3.07948 D10 -0.00688 -0.00006 -0.00126 0.00259 0.00133 -0.00555 D11 3.14070 0.00009 -0.00286 0.01059 0.00773 -3.13475 D12 -3.06819 -0.00017 -0.00041 -0.00494 -0.00534 -3.07353 D13 0.07939 -0.00002 -0.00201 0.00307 0.00107 0.08046 D14 -1.60608 0.00037 -0.00440 0.02258 0.01817 -1.58791 D15 2.53610 -0.00022 -0.00476 0.01765 0.01290 2.54901 D16 0.49092 0.00014 -0.00549 0.02171 0.01621 0.50713 D17 1.44729 0.00056 -0.00517 0.03055 0.02538 1.47267 D18 -0.69372 -0.00004 -0.00552 0.02563 0.02012 -0.67360 D19 -2.73890 0.00033 -0.00626 0.02968 0.02342 -2.71548 D20 -0.00432 0.00009 0.00024 0.00231 0.00255 -0.00176 D21 3.13091 0.00001 0.00003 0.00034 0.00037 3.13128 D22 0.00038 -0.00013 -0.00096 -0.00084 -0.00180 -0.00142 D23 -3.13473 -0.00004 -0.00075 0.00118 0.00043 -3.13430 D24 0.00391 0.00010 0.00128 -0.00107 0.00022 0.00413 D25 3.13922 -0.00005 0.00297 -0.00948 -0.00650 3.13272 D26 -0.00353 -0.00022 -0.00105 -0.00853 -0.00958 -0.01311 D27 3.13710 0.00027 0.00321 0.00583 0.00903 -3.13705 D28 0.01199 0.00009 0.00056 0.00395 0.00451 0.01650 D29 -3.13959 0.00009 -0.00049 0.00615 0.00565 -3.13394 D30 0.97236 -0.00127 -0.02451 0.01308 -0.01143 0.96094 D31 3.08404 0.00096 -0.01911 0.01799 -0.00113 3.08291 D32 -1.07616 -0.00061 -0.02165 0.01257 -0.00909 -1.08525 D33 3.10017 -0.00108 -0.02273 0.01216 -0.01056 3.08961 D34 -1.07134 0.00115 -0.01734 0.01707 -0.00026 -1.07160 D35 1.05165 -0.00042 -0.01988 0.01165 -0.00822 1.04343 D36 -1.08963 -0.00103 -0.02203 0.01103 -0.01099 -1.10062 D37 1.02205 0.00120 -0.01663 0.01594 -0.00070 1.02135 D38 -3.13815 -0.00038 -0.01917 0.01052 -0.00866 3.13638 D39 -1.03970 0.00042 0.00707 0.02633 0.03339 -1.00630 D40 1.08689 0.00055 0.00895 0.03566 0.04464 1.13153 D41 -3.13321 0.00077 0.00869 0.03291 0.04159 -3.09162 D42 3.13515 0.00001 0.00246 0.02699 0.02944 -3.11860 D43 -1.02145 0.00014 0.00434 0.03632 0.04069 -0.98076 D44 1.04163 0.00036 0.00408 0.03357 0.03764 1.07928 D45 1.02810 -0.00038 0.00397 0.02779 0.03173 1.05983 D46 -3.12849 -0.00026 0.00585 0.03712 0.04298 -3.08552 D47 -1.06542 -0.00003 0.00558 0.03437 0.03994 -1.02548 D48 -0.01849 0.00028 -0.00876 -0.03199 -0.04075 -0.05923 D49 -3.12425 0.00004 -0.00726 -0.04623 -0.05349 3.10544 D50 2.05688 -0.00041 -0.00896 -0.03364 -0.04260 2.01428 D51 -1.04889 -0.00065 -0.00746 -0.04788 -0.05534 -1.10423 D52 -2.11542 -0.00077 -0.00910 -0.03708 -0.04618 -2.16160 D53 1.06200 -0.00101 -0.00760 -0.05132 -0.05892 1.00308 D54 1.00118 0.00134 -0.00085 0.01515 0.01430 1.01548 D55 3.09832 0.00137 -0.00014 0.01358 0.01344 3.11176 D56 -1.09394 0.00134 0.00123 0.00980 0.01103 -1.08291 D57 -1.12528 -0.00137 -0.00524 0.00187 -0.00336 -1.12864 D58 0.97186 -0.00134 -0.00453 0.00031 -0.00422 0.96764 D59 3.06279 -0.00136 -0.00316 -0.00348 -0.00663 3.05615 D60 3.08594 0.00000 -0.00351 0.00907 0.00556 3.09150 D61 -1.10010 0.00002 -0.00280 0.00750 0.00470 -1.09540 D62 0.99082 0.00000 -0.00143 0.00372 0.00229 0.99311 D63 2.38705 0.00003 -0.00911 0.01567 0.00655 2.39359 D64 -0.75351 -0.00051 -0.01374 0.00005 -0.01372 -0.76722 D65 -1.75484 0.00035 -0.00731 0.02527 0.01798 -1.73686 D66 1.38779 -0.00019 -0.01194 0.00965 -0.00228 1.38551 D67 0.32508 -0.00010 -0.00841 0.01800 0.00960 0.33468 D68 -2.81548 -0.00064 -0.01304 0.00237 -0.01067 -2.82614 D69 -0.01477 0.00008 0.00018 0.00241 0.00259 -0.01217 D70 3.13767 0.00008 0.00133 0.00002 0.00135 3.13902 D71 3.10443 -0.00002 -0.00171 0.00341 0.00169 3.10612 D72 -0.02632 -0.00002 -0.00057 0.00102 0.00045 -0.02587 D73 2.82466 0.00000 -0.00052 0.00138 0.00086 2.82551 D74 -0.31530 0.00000 -0.00122 0.00312 0.00189 -0.31340 D75 -0.32826 -0.00001 -0.00173 0.00387 0.00214 -0.32611 D76 2.81498 -0.00001 -0.00242 0.00561 0.00318 2.81816 D77 3.13036 0.00003 -0.00106 0.00377 0.00270 3.13306 D78 -0.03003 0.00003 -0.00241 0.00712 0.00471 -0.02531 D79 -0.01287 0.00004 -0.00037 0.00204 0.00167 -0.01120 D80 3.10993 0.00003 -0.00171 0.00539 0.00368 3.11361 D81 -3.13426 -0.00003 0.00120 -0.00399 -0.00279 -3.13705 D82 0.00145 -0.00005 0.00164 -0.00586 -0.00422 -0.00278 D83 0.00894 -0.00003 0.00051 -0.00228 -0.00177 0.00717 D84 -3.13854 -0.00006 0.00095 -0.00416 -0.00320 3.14144 D85 0.00780 -0.00001 -0.00018 0.00023 0.00005 0.00785 D86 3.13968 -0.00002 -0.00053 0.00084 0.00031 3.13999 D87 -3.11525 0.00000 0.00117 -0.00313 -0.00196 -3.11720 D88 0.01663 -0.00001 0.00082 -0.00251 -0.00169 0.01494 D89 3.13948 -0.00004 0.00059 -0.00285 -0.00226 3.13722 D90 0.00129 -0.00002 0.00059 -0.00230 -0.00171 -0.00042 D91 0.00758 -0.00003 0.00092 -0.00342 -0.00250 0.00508 D92 -3.13062 -0.00001 0.00092 -0.00287 -0.00195 -3.13256 D93 3.13984 0.00005 -0.00045 0.00261 0.00216 -3.14118 D94 0.00156 0.00004 -0.00100 0.00384 0.00283 0.00439 D95 -0.00515 0.00003 -0.00045 0.00206 0.00161 -0.00354 D96 3.13975 0.00002 -0.00100 0.00329 0.00229 -3.14115 D97 -0.00003 0.00000 -0.00011 0.00025 0.00014 0.00011 D98 -3.13571 0.00002 -0.00054 0.00211 0.00156 -3.13415 D99 3.13825 0.00001 0.00045 -0.00098 -0.00053 3.13772 D100 0.00257 0.00003 0.00001 0.00088 0.00089 0.00346 D101 -3.10731 -0.00001 0.00126 -0.00559 -0.00434 -3.11165 D102 0.02801 -0.00009 -0.00139 -0.00117 -0.00257 0.02544 D103 0.00039 0.00020 -0.00018 0.00787 0.00769 0.00809 D104 3.13572 0.00012 -0.00282 0.01229 0.00946 -3.13801 D105 -0.02443 -0.00013 -0.00179 0.00302 0.00122 -0.02320 D106 3.10462 0.00007 -0.00131 0.00712 0.00579 3.11042 D107 -3.13129 -0.00036 -0.00029 -0.01087 -0.01115 3.14074 D108 -0.00225 -0.00016 0.00019 -0.00677 -0.00658 -0.00883 D109 3.14011 -0.00008 0.00051 -0.00409 -0.00358 3.13653 D110 0.00168 -0.00010 0.00009 -0.00396 -0.00388 -0.00220 D111 0.00484 0.00000 0.00319 -0.00856 -0.00538 -0.00054 D112 -3.13360 -0.00003 0.00277 -0.00843 -0.00567 -3.13927 D113 -3.14034 -0.00007 -0.00042 -0.00144 -0.00186 3.14098 D114 0.00010 0.00002 -0.00074 0.00225 0.00151 0.00161 D115 -0.00192 -0.00004 0.00000 -0.00157 -0.00157 -0.00349 D116 3.13852 0.00004 -0.00031 0.00211 0.00181 3.14033 D117 0.00010 0.00008 0.00000 0.00283 0.00283 0.00293 D118 3.14083 0.00011 0.00021 0.00343 0.00364 -3.13871 D119 -3.14033 0.00000 0.00033 -0.00091 -0.00057 -3.14091 D120 0.00040 0.00003 0.00053 -0.00030 0.00023 0.00064 D121 3.13129 0.00021 0.00037 0.00542 0.00579 3.13708 D122 0.00202 0.00002 -0.00011 0.00142 0.00131 0.00333 D123 -0.00946 0.00018 0.00017 0.00483 0.00500 -0.00446 D124 -3.13874 -0.00001 -0.00031 0.00083 0.00052 -3.13821 Item Value Threshold Converged? Maximum Force 0.003229 0.000002 NO RMS Force 0.000635 0.000001 NO Maximum Displacement 0.295338 0.000006 NO RMS Displacement 0.063859 0.000004 NO Predicted change in Energy=-2.982706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996798 7.878598 6.631635 2 9 0 -2.044933 10.756593 2.879556 3 9 0 2.372145 9.618615 -0.046944 4 8 0 1.095004 8.344625 4.397519 5 7 0 1.168651 11.106068 5.092116 6 7 0 2.222871 10.816718 5.889782 7 7 0 2.749079 12.487840 4.465976 8 7 0 -0.503672 7.349332 6.479701 9 7 0 3.754110 4.376547 12.060800 10 6 0 3.142407 11.669591 5.478366 11 6 0 1.503007 12.098575 4.250841 12 6 0 -0.055150 10.332951 5.161815 13 6 0 -0.042761 9.137052 4.168788 14 6 0 -1.346818 8.291256 4.347558 15 6 0 -1.360667 7.078463 3.406189 16 6 0 -1.488381 7.833311 5.776967 17 6 0 -2.222745 7.209977 8.011245 18 6 0 -0.897647 6.999977 7.755557 19 6 0 2.972935 4.823283 11.328509 20 6 0 0.097973 6.443196 8.690141 21 6 0 -0.138221 6.424930 10.070973 22 6 0 0.798743 5.890611 10.940421 23 6 0 1.996747 5.372945 10.432201 24 6 0 2.249250 5.392984 9.055582 25 6 0 1.302197 5.925824 8.195594 26 6 0 0.056502 9.665258 2.739993 27 6 0 1.178473 9.386633 1.960739 28 6 0 1.274061 9.900707 0.677843 29 6 0 0.285915 10.693861 0.117998 30 6 0 -0.841322 10.973725 0.881802 31 6 0 -0.935030 10.458503 2.163478 32 1 0 4.125157 11.708121 5.927324 33 1 0 0.816325 12.503769 3.521868 34 1 0 0.937604 7.874951 5.236439 35 1 0 -2.198924 8.931693 4.110934 36 1 0 -2.780472 6.994392 8.910509 37 1 0 -1.052122 6.843680 10.477067 38 1 0 0.609481 5.881401 12.007575 39 1 0 3.177317 4.991168 8.665159 40 1 0 1.490461 5.937089 7.128619 41 1 0 1.972405 8.772616 2.363953 42 1 0 0.394924 11.079758 -0.888318 43 1 0 -1.646549 11.586127 0.494412 44 1 0 -0.902442 10.989677 4.966743 45 1 0 -0.131236 9.963270 6.184179 46 1 0 -0.488044 6.447979 3.589861 47 1 0 -2.263347 6.485523 3.567633 48 1 0 -1.345824 7.403243 2.363261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823588 0.000000 3 F 8.743949 5.419407 0.000000 4 O 4.685221 4.240402 4.796603 0.000000 5 N 5.489777 3.917229 5.483690 2.848413 0.000000 6 N 6.035548 5.222952 6.058255 3.100028 1.353282 7 N 7.677909 5.338211 5.361062 4.461713 2.190683 8 N 2.553211 5.190950 7.484455 2.807464 4.339945 9 N 9.344247 12.594806 13.265993 9.030081 10.026645 10 C 7.306949 5.873320 5.943808 4.051604 2.088650 11 C 6.612461 4.033512 5.037516 3.778905 1.343357 12 C 4.103354 3.057355 5.790787 2.420835 1.449227 13 C 4.046685 2.879883 4.882220 1.405264 2.489393 14 C 2.847759 2.953012 5.907979 2.442916 3.847743 15 C 3.704139 3.778121 5.684222 2.935340 5.045929 16 C 1.734310 4.153350 7.211720 2.972910 4.270806 17 C 1.717421 6.240539 9.583787 5.035265 5.933162 18 C 2.538033 6.261295 8.855949 4.129788 5.312579 19 C 8.187386 11.479023 12.359494 7.997818 9.034458 20 C 3.984399 7.547207 9.570360 4.799594 5.986193 21 C 4.702516 8.609027 10.902927 6.115076 6.957729 22 C 6.076500 9.835742 11.708792 6.994249 7.844775 23 C 6.757077 10.117376 11.312786 6.786855 7.878512 24 C 6.290851 9.238593 10.036286 5.634005 7.036766 25 C 4.973998 7.924637 9.095104 4.507648 6.040226 26 C 5.259247 2.372028 3.623727 2.360075 2.974104 27 C 6.443937 3.620961 2.347225 2.651536 3.572405 28 C 7.601105 4.073794 1.345616 4.036019 4.577097 29 C 7.818528 3.614276 2.352810 4.948519 5.068628 30 C 6.876516 2.342402 3.609053 4.798103 4.667360 31 C 5.556188 1.354072 4.065561 3.685167 3.663568 32 H 8.116868 6.947252 6.567418 4.778623 3.130649 33 H 6.752982 3.413501 4.845732 4.259449 2.131520 34 H 4.174459 4.770145 5.745643 0.974245 3.242581 35 H 2.845970 2.206868 6.217274 3.358086 4.126886 36 H 2.453952 7.146157 10.661706 6.099960 6.861602 37 H 4.431723 8.603414 11.409675 6.619961 7.217858 38 H 6.774568 10.683358 12.743045 8.013498 8.685240 39 H 7.112818 9.694598 9.897591 5.813299 7.361615 40 H 4.914463 7.333565 8.112935 3.662175 5.565003 41 H 6.611003 4.510102 2.586104 2.255749 3.678844 42 H 8.848779 4.500468 2.598509 5.992590 6.030335 43 H 7.296195 2.556511 4.507114 5.766949 5.412458 44 H 4.103292 2.390808 6.143272 3.363051 2.078147 45 H 3.571767 3.900273 6.724032 2.704779 2.046533 46 H 4.194390 4.636010 5.608918 2.599157 5.167127 47 H 3.444811 4.331650 6.661022 3.927275 5.954166 48 H 4.601163 3.464140 4.953812 3.313917 5.242151 6 7 8 9 10 6 N 0.000000 7 N 2.257602 0.000000 8 N 4.450259 6.406227 0.000000 9 N 9.049970 11.157262 7.623308 0.000000 10 C 1.319925 1.359842 5.741185 9.843328 0.000000 11 C 2.201701 1.323067 5.616929 11.211273 2.092482 12 C 2.439947 3.604364 3.292412 9.878522 3.480113 13 C 3.303965 4.371552 2.957821 9.968074 4.274815 14 C 4.636712 5.865297 2.478740 10.041839 5.731058 15 C 5.743215 6.875646 3.202232 10.409783 6.756482 16 C 4.763070 6.429572 1.302967 8.883664 6.020831 17 C 6.105136 8.071170 2.306568 7.755644 7.422162 18 C 5.271267 7.364549 1.380244 6.859763 6.581256 19 C 8.127953 10.290282 6.479094 1.160197 9.006933 20 C 5.611141 7.836431 2.463555 5.385139 6.848305 21 C 6.507297 8.747078 3.726299 4.827580 7.704611 22 C 7.197474 9.446993 4.870541 3.504545 8.289959 23 C 7.093615 9.315770 5.077446 2.594893 8.093255 24 C 6.280117 8.464708 4.247474 3.511280 7.279423 25 C 5.485002 7.685282 2.869116 4.832386 6.615176 26 C 3.992516 4.265672 4.434268 11.336676 4.586813 27 C 4.309673 4.284916 5.234618 11.564864 4.630619 28 C 5.376209 4.818598 6.582660 12.893359 5.446530 29 C 6.089366 5.309468 7.230532 13.948740 6.151840 30 C 5.873141 5.294320 6.677328 13.769922 6.122313 31 C 4.897549 4.795035 5.336928 12.527378 5.392653 32 H 2.101119 2.153390 6.382023 9.566043 1.081131 33 H 3.229787 2.151077 6.087642 12.148896 3.151888 34 H 3.276089 5.015356 1.974653 8.169666 4.395336 35 H 5.125416 6.103685 3.314936 10.926497 6.155955 36 H 6.983438 8.972612 3.349422 7.712212 8.289607 37 H 6.895925 9.079585 4.066376 5.629815 8.116064 38 H 8.024199 10.251762 5.826776 3.486561 9.085672 39 H 6.523091 8.603291 4.887417 3.498689 7.399879 40 H 5.087428 7.182348 2.528259 5.646751 6.189818 41 H 4.083205 4.338735 5.009599 10.794848 4.411456 42 H 7.025184 6.016079 8.307301 14.963182 6.959255 43 H 6.683892 5.992325 7.421610 14.660372 6.912371 44 H 3.263357 3.978550 3.962345 10.758375 4.133383 45 H 2.521282 4.197843 2.656825 8.991222 3.758516 46 H 5.632457 6.908434 3.027187 9.697603 6.634143 47 H 6.654154 7.871419 3.510379 10.620332 7.729660 48 H 6.068257 6.858773 4.202048 11.367167 6.931798 11 12 13 14 15 11 C 0.000000 12 C 2.524907 0.000000 13 C 3.341669 1.554487 0.000000 14 C 4.756736 2.549498 1.564575 0.000000 15 C 5.840855 3.921516 2.560512 1.535329 0.000000 16 C 5.428622 2.946313 2.525034 1.507635 2.491324 17 C 7.205571 4.750861 4.819795 3.919058 4.686899 18 C 6.636405 4.306508 4.261788 3.672005 4.374649 19 C 10.255923 8.806466 8.886205 8.911834 9.307476 20 C 7.325628 5.253829 5.264912 4.935663 5.518273 21 C 8.292034 6.275297 6.496192 6.140144 6.807410 22 C 9.153430 7.338651 7.556621 7.337055 7.927086 23 C 9.148065 7.522560 7.586728 7.531192 7.971566 24 C 8.282956 6.698876 6.569027 6.595239 6.912885 25 C 7.328319 5.519870 5.323163 5.236404 5.599805 26 C 3.208749 2.514658 1.526535 2.538002 3.023854 27 C 3.564340 3.558684 2.535583 3.643329 3.723466 28 C 4.201114 4.696769 3.808397 4.788126 4.727655 29 C 4.531548 5.068203 4.352078 5.131034 5.156989 30 C 4.255771 4.398542 3.849070 4.411647 4.670687 31 C 3.604295 3.127296 2.561961 3.104309 3.626316 32 H 3.136673 4.466773 5.203305 6.641773 7.608161 33 H 1.080331 2.856807 3.534306 4.806893 5.846932 34 H 4.373795 2.651960 1.921950 2.486364 3.044053 35 H 4.873706 2.768329 2.166693 1.091895 2.152627 36 H 8.131013 5.711922 5.879623 4.955577 5.685108 37 H 8.538647 6.435904 6.787691 6.305014 7.081500 38 H 9.980910 8.192829 8.513006 8.265009 8.904958 39 H 8.532571 7.159393 6.911918 7.071072 7.253059 40 H 6.800418 5.057750 4.620729 4.618069 4.825780 41 H 3.852621 3.791261 2.729677 3.896619 3.881465 42 H 5.355071 6.112642 5.435070 6.182540 6.126601 43 H 4.928800 5.087992 4.697994 5.078656 5.373938 44 H 2.743785 1.089609 2.192716 2.803986 4.235906 45 H 3.311808 1.089807 2.179969 2.765222 4.189373 46 H 6.027471 4.213246 2.786493 2.170085 1.092115 47 H 6.794008 4.713836 3.510412 2.170018 1.092004 48 H 5.807318 4.252168 2.822055 2.173937 1.092429 16 17 18 19 20 16 C 0.000000 17 C 2.433071 0.000000 18 C 2.226709 1.365782 0.000000 19 C 7.731962 6.610268 5.699595 0.000000 20 C 3.596599 2.536648 1.474690 4.224987 0.000000 21 C 4.716456 3.033813 2.503709 3.718328 1.401007 22 C 5.972125 4.410237 3.775154 2.452940 2.420783 23 C 6.314327 5.199984 4.264877 1.434726 2.790261 24 C 5.538447 4.938708 3.765029 2.452444 2.421670 25 C 4.156391 3.756095 2.487318 3.717811 1.400859 26 C 3.868579 6.245756 5.759341 10.281679 6.766658 27 C 4.908005 7.274251 6.601993 10.573522 7.424025 28 C 6.156807 8.558415 7.951389 11.920701 8.805366 29 C 6.584436 8.985220 8.566091 12.936743 9.570011 30 C 5.851796 8.179430 7.939922 12.708666 9.076239 31 C 4.500570 6.812306 6.575268 11.446645 7.732213 32 H 6.822651 8.054308 7.123034 8.826178 7.181282 33 H 5.675413 7.577247 7.152171 11.161742 7.997351 34 H 2.485821 4.257880 3.237234 7.111158 3.831835 35 H 2.118249 4.263484 4.325289 9.783688 5.695391 36 H 3.491757 1.079913 2.208840 6.607733 2.939017 37 H 4.822928 2.754053 2.730367 4.583453 2.162455 38 H 6.857948 5.075162 4.647827 2.677062 3.403325 39 H 6.179658 5.874640 4.633360 2.676451 3.404610 40 H 3.781022 4.023329 2.688093 4.591009 2.152560 41 H 4.950555 7.206458 6.359941 9.846906 6.997167 42 H 7.649331 10.051349 9.645306 13.965689 10.645786 43 H 6.481823 8.716964 8.620781 13.581361 9.831738 44 H 3.310957 5.029744 4.867774 9.670318 5.961126 45 H 2.558201 3.910652 3.440599 7.906926 4.327044 46 H 2.775473 4.810246 4.222026 8.631610 5.133838 47 H 2.701529 4.502463 4.434920 9.508569 5.640719 48 H 3.443642 5.718922 5.425896 10.280251 6.560156 21 22 23 24 25 21 C 0.000000 22 C 1.385401 0.000000 23 C 2.407332 1.400529 0.000000 24 C 2.792123 2.429861 1.399728 0.000000 25 C 2.416808 2.790839 2.406343 1.385787 0.000000 26 C 8.017538 9.057919 9.019899 7.933923 6.730431 27 C 8.733914 9.643705 9.409831 8.211734 7.132034 28 C 10.114666 11.028477 10.778238 9.563319 8.503944 29 C 10.838145 11.851542 11.731235 10.575178 9.434753 30 C 10.277488 11.388752 11.429501 10.368557 9.141527 31 C 8.912525 10.045214 10.140513 9.126895 7.869992 32 H 7.953511 8.368966 8.059684 7.292872 6.822691 33 H 8.986335 9.938264 9.999737 9.123515 8.083881 34 H 5.160686 6.040886 5.863255 4.739876 3.562109 35 H 6.786193 8.054568 8.380141 7.533807 6.162592 36 H 2.941505 4.260241 5.269389 5.280497 4.280319 37 H 1.084195 2.132777 3.385362 3.876105 3.404467 38 H 2.145905 1.083846 2.159824 3.411987 3.874665 39 H 3.876181 3.412248 2.159152 1.084065 2.147126 40 H 3.398241 3.874334 3.389430 2.141260 1.083515 41 H 8.328537 9.123554 8.755283 7.501763 6.523913 42 H 11.918797 12.923211 12.778407 11.604269 10.483493 43 H 10.982875 12.146500 12.273422 11.261701 10.002117 44 H 6.890147 8.036127 8.356089 7.614115 6.397541 45 H 5.256146 6.330344 6.606443 5.899083 4.733021 46 H 6.490587 7.483129 7.358499 6.203216 4.968942 47 H 6.842022 8.005518 8.155276 7.188515 5.868934 48 H 7.862839 8.969666 8.966755 7.858298 6.573499 26 27 28 29 30 26 C 0.000000 27 C 1.394162 0.000000 28 C 2.406314 1.385364 0.000000 29 C 2.825865 2.429239 1.385262 0.000000 30 C 2.443572 2.786133 2.380716 1.390102 0.000000 31 C 1.394540 2.378424 2.719987 2.393760 1.384532 32 H 5.557547 5.459492 6.241198 7.036815 7.117762 33 H 3.040691 3.504970 3.882517 3.891457 3.472575 34 H 3.195901 3.615716 4.999769 5.879574 5.632924 35 H 2.739442 4.029531 4.978627 5.022271 4.054661 36 H 7.297754 8.348374 9.626146 10.019833 9.168180 37 H 8.309793 9.163514 10.525271 11.132140 10.448484 38 H 10.025539 10.655952 12.039905 12.830686 12.321502 39 H 8.166652 8.262247 9.566775 10.674028 10.607596 40 H 5.934268 6.221228 7.574273 8.557256 8.356294 41 H 2.146835 1.081631 2.145516 3.402903 3.867649 42 H 3.908961 3.405547 2.148465 1.083268 2.161683 43 H 3.410682 3.868933 3.377018 2.161538 1.083281 44 H 2.762621 3.991994 4.931296 5.001003 4.085429 45 H 3.462149 4.459293 5.683178 6.124241 5.444303 46 H 3.371897 3.750600 4.848318 5.538985 5.285902 47 H 4.022114 4.779609 5.703299 6.009062 5.420313 48 H 2.687965 3.235418 3.992712 4.304875 3.898408 31 32 33 34 35 31 C 0.000000 32 H 6.429119 0.000000 33 H 3.015888 4.167450 0.000000 34 H 4.429965 5.032992 4.937653 0.000000 35 H 2.778699 7.141556 4.711523 3.495894 0.000000 36 H 7.805648 8.877294 8.504565 5.300780 5.208382 37 H 9.066224 8.436063 9.159830 5.699712 6.797249 38 H 10.965474 9.125793 10.765954 7.066130 8.918988 39 H 9.437956 7.315163 9.405685 5.008857 8.072959 40 H 7.139946 6.456745 7.522261 2.764292 5.629000 41 H 3.366836 5.094031 4.074162 3.182419 4.525178 42 H 3.386472 7.795027 4.653507 6.933825 6.027831 43 H 2.136253 7.927421 4.009153 6.552671 4.519997 44 H 2.853331 5.168717 2.708190 3.627675 2.578483 45 H 4.130058 4.607316 3.799987 2.530160 3.104485 46 H 4.280031 7.376615 6.195046 2.603832 3.060631 47 H 4.418218 8.582345 6.760603 3.868011 2.506606 48 H 3.089220 7.820879 5.659737 3.700230 2.473521 36 37 38 39 40 36 H 0.000000 37 H 2.337523 0.000000 38 H 4.724653 2.455475 0.000000 39 H 6.290338 4.960138 4.307905 0.000000 40 H 4.746987 4.301016 4.958168 2.470061 0.000000 41 H 8.283074 8.870805 10.159534 7.446903 5.565477 42 H 11.081081 12.215165 13.905862 11.665400 9.587415 43 H 9.654041 11.067861 13.045555 11.555271 9.260949 44 H 5.919678 6.897490 8.829140 8.142779 5.994026 45 H 4.823439 5.385978 7.149983 6.467116 4.442073 46 H 5.819200 6.921587 8.507848 6.427739 4.086356 47 H 5.391910 7.023932 8.935923 7.603861 5.203122 48 H 6.715045 8.138380 9.957510 8.123474 5.736093 41 42 43 44 45 41 H 0.000000 42 H 4.288195 0.000000 43 H 4.950541 2.517134 0.000000 44 H 4.467060 5.997750 4.572875 0.000000 45 H 4.520740 7.179387 6.107642 1.769300 0.000000 46 H 3.600082 6.502852 6.109378 4.763880 4.383500 47 H 4.961978 6.930288 5.986759 4.908867 4.846332 48 H 3.589683 5.207660 4.591247 4.453899 4.756930 46 47 48 46 H 0.000000 47 H 1.775839 0.000000 48 H 1.775630 1.770472 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344124 0.0731587 0.0651165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4512896480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4088461571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.020842 0.005666 -0.007129 Rot= 1.000000 -0.000108 0.000523 -0.000389 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3127 1509. Error on total polarization charges = 0.01015 SCF Done: E(RwB97XD) = -1794.99646209 A.U. after 11 cycles NFock= 11 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 -0.000139455 0.000683831 -0.000234336 2 9 -0.000080640 0.001324617 0.000038967 3 9 -0.000664257 0.000137984 0.000300985 4 8 -0.001195347 -0.000899692 0.001519431 5 7 0.001100198 -0.000387696 0.001067324 6 7 -0.000410511 -0.001832778 0.001253707 7 7 -0.000743259 0.000651009 -0.000848416 8 7 0.000168044 0.000058572 -0.001017236 9 7 -0.000241537 0.000388209 -0.000758325 10 6 -0.002988945 0.000253761 -0.001496845 11 6 0.001908283 0.000856287 0.000419855 12 6 0.001657428 0.000110803 -0.000348671 13 6 -0.000897380 0.000028034 -0.000004492 14 6 0.000086550 -0.000003775 0.000716641 15 6 0.000192215 -0.000029279 0.000220165 16 6 -0.000097581 -0.000930833 0.000019915 17 6 -0.000075099 -0.000118722 -0.000287008 18 6 0.000729665 -0.000141975 -0.000215557 19 6 0.000303666 -0.000704719 0.001480661 20 6 0.000386926 -0.000081476 0.000053509 21 6 0.000392550 -0.000292033 -0.000834859 22 6 0.000548116 -0.000166592 -0.000698823 23 6 0.000220819 0.000107569 -0.000217806 24 6 -0.000766539 0.000241565 0.000652134 25 6 -0.000731544 0.000264698 0.000216450 26 6 -0.000227009 -0.001040617 -0.000432510 27 6 0.000030821 0.000134824 0.000361381 28 6 0.000514121 0.000042042 -0.000174377 29 6 0.000264109 -0.000216448 -0.000122002 30 6 -0.000018904 -0.000100362 0.000226662 31 6 0.000144858 0.000275324 0.000010727 32 1 -0.000316489 -0.000073982 -0.000151281 33 1 0.000275349 0.000075612 -0.000345601 34 1 0.000634708 0.001065055 -0.000105050 35 1 0.000303075 -0.000298143 0.000335270 36 1 0.000072579 -0.000030001 -0.000104516 37 1 -0.000129690 0.000155395 -0.000103619 38 1 0.000319025 -0.000120422 0.000039607 39 1 0.000002276 0.000024173 0.000279703 40 1 -0.000199211 0.000163079 -0.000028243 41 1 0.000065550 0.000031686 0.000113554 42 1 0.000094817 -0.000047806 0.000077768 43 1 -0.000100968 0.000003681 0.000064714 44 1 -0.000499954 0.000541644 -0.000835812 45 1 0.000232002 0.000044278 0.000063519 46 1 -0.000139399 0.000004899 -0.000198709 47 1 -0.000188377 -0.000195980 -0.000014481 48 1 0.000204348 0.000044701 0.000045926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988945 RMS 0.000605681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002519455 RMS 0.000590185 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.10D-04 DEPred=-2.98D-04 R=-3.70D-01 Trust test=-3.70D-01 RLast= 2.02D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00229 0.00280 0.00301 0.00564 0.00742 Eigenvalues --- 0.01028 0.01103 0.01248 0.01443 0.01517 Eigenvalues --- 0.01611 0.01694 0.01703 0.01777 0.01797 Eigenvalues --- 0.02030 0.02098 0.02108 0.02157 0.02163 Eigenvalues --- 0.02190 0.02191 0.02197 0.02208 0.02216 Eigenvalues --- 0.02220 0.02223 0.02242 0.02251 0.02258 Eigenvalues --- 0.02261 0.02272 0.02277 0.02369 0.02455 Eigenvalues --- 0.02472 0.02527 0.02570 0.04216 0.04477 Eigenvalues --- 0.04757 0.05375 0.05459 0.05560 0.05618 Eigenvalues --- 0.05807 0.06598 0.07289 0.09465 0.12549 Eigenvalues --- 0.14979 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16052 0.16591 Eigenvalues --- 0.17410 0.17660 0.19655 0.21947 0.22108 Eigenvalues --- 0.22367 0.22729 0.23340 0.23512 0.23718 Eigenvalues --- 0.23759 0.24440 0.24636 0.24871 0.24976 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26057 0.27220 0.28478 0.28942 0.28995 Eigenvalues --- 0.30652 0.31448 0.32966 0.34153 0.34503 Eigenvalues --- 0.34541 0.34626 0.34648 0.34830 0.35164 Eigenvalues --- 0.35402 0.35463 0.35505 0.35554 0.35560 Eigenvalues --- 0.35584 0.35622 0.35818 0.35906 0.36031 Eigenvalues --- 0.36211 0.38364 0.40137 0.41956 0.42608 Eigenvalues --- 0.43186 0.43250 0.44304 0.45836 0.46287 Eigenvalues --- 0.46801 0.46824 0.46960 0.47146 0.47519 Eigenvalues --- 0.47928 0.48149 0.48315 0.49795 0.51836 Eigenvalues --- 0.52183 0.53675 0.54029 0.56018 0.59536 Eigenvalues --- 0.62503 0.64322 1.28229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.97143250D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41184 0.52170 0.06646 Iteration 1 RMS(Cart)= 0.10742756 RMS(Int)= 0.00116998 Iteration 2 RMS(Cart)= 0.00338482 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27737 -0.00045 0.00179 -0.00386 -0.00207 3.27530 R2 3.24546 0.00038 0.00091 -0.00133 -0.00043 3.24503 R3 2.55882 0.00038 0.00142 -0.00247 -0.00105 2.55778 R4 2.54285 -0.00073 -0.00322 0.00571 0.00249 2.54534 R5 2.65556 -0.00032 -0.00289 0.00526 0.00237 2.65794 R6 1.84106 -0.00071 -0.00242 0.00422 0.00180 1.84286 R7 2.55733 -0.00151 -0.00042 -0.00005 -0.00047 2.55687 R8 2.53858 0.00111 0.00199 -0.00310 -0.00111 2.53746 R9 2.73864 -0.00123 -0.00341 0.00550 0.00210 2.74074 R10 2.49430 -0.00002 -0.00025 0.00046 0.00021 2.49451 R11 2.56973 -0.00015 -0.00017 0.00019 0.00002 2.56975 R12 2.50023 -0.00252 -0.00257 0.00358 0.00101 2.50124 R13 2.46225 -0.00052 -0.00125 0.00214 0.00089 2.46314 R14 2.60828 -0.00058 -0.00060 0.00077 0.00017 2.60845 R15 2.19245 -0.00079 -0.00052 0.00080 0.00027 2.19273 R16 2.04304 -0.00035 -0.00025 0.00017 -0.00009 2.04295 R17 2.04153 0.00009 0.00031 -0.00052 -0.00021 2.04132 R18 2.93756 -0.00060 -0.00080 0.00090 0.00010 2.93765 R19 2.05906 0.00087 0.00085 -0.00085 0.00000 2.05907 R20 2.05944 0.00003 0.00067 -0.00125 -0.00058 2.05885 R21 2.95662 -0.00057 -0.00170 0.00272 0.00102 2.95764 R22 2.88473 -0.00025 0.00091 -0.00207 -0.00116 2.88357 R23 2.90135 0.00011 -0.00006 0.00023 0.00017 2.90152 R24 2.84902 -0.00159 -0.00212 0.00260 0.00048 2.84950 R25 2.06338 -0.00048 0.00032 -0.00100 -0.00069 2.06270 R26 2.06380 -0.00015 -0.00021 0.00027 0.00006 2.06385 R27 2.06359 0.00026 0.00031 -0.00035 -0.00004 2.06355 R28 2.06439 -0.00003 0.00000 -0.00003 -0.00003 2.06436 R29 2.58095 0.00047 0.00030 -0.00031 0.00000 2.58095 R30 2.04074 -0.00012 -0.00010 0.00009 -0.00002 2.04072 R31 2.78676 0.00013 -0.00015 0.00040 0.00025 2.78701 R32 2.71124 0.00061 0.00074 -0.00092 -0.00018 2.71106 R33 2.64752 -0.00073 -0.00085 0.00110 0.00025 2.64777 R34 2.64724 -0.00103 -0.00097 0.00113 0.00016 2.64740 R35 2.61803 0.00038 -0.00008 0.00040 0.00032 2.61835 R36 2.04883 0.00013 0.00037 -0.00059 -0.00022 2.04861 R37 2.64662 -0.00094 -0.00066 0.00060 -0.00006 2.64656 R38 2.04817 -0.00002 0.00017 -0.00033 -0.00017 2.04801 R39 2.64510 -0.00058 -0.00060 0.00073 0.00013 2.64524 R40 2.61876 0.00046 0.00001 0.00027 0.00029 2.61905 R41 2.04859 -0.00011 0.00009 -0.00026 -0.00017 2.04841 R42 2.04755 -0.00001 0.00009 -0.00017 -0.00008 2.04746 R43 2.63458 -0.00028 -0.00017 0.00012 -0.00005 2.63453 R44 2.63530 0.00073 0.00022 0.00007 0.00029 2.63559 R45 2.61796 -0.00026 0.00034 -0.00083 -0.00049 2.61747 R46 2.04399 0.00007 -0.00007 0.00021 0.00013 2.04412 R47 2.61777 -0.00036 0.00016 -0.00055 -0.00040 2.61737 R48 2.62691 0.00020 -0.00004 0.00021 0.00017 2.62708 R49 2.04708 -0.00008 0.00000 -0.00007 -0.00007 2.04701 R50 2.61639 -0.00015 -0.00028 0.00045 0.00017 2.61655 R51 2.04711 0.00005 0.00013 -0.00020 -0.00007 2.04704 A1 1.56450 -0.00086 -0.00137 0.00164 0.00028 1.56477 A2 1.85584 0.00018 0.00402 -0.00722 -0.00320 1.85264 A3 1.91050 0.00110 -0.00019 0.00181 0.00163 1.91213 A4 2.11230 -0.00061 -0.00209 0.00311 0.00103 2.11332 A5 2.25808 -0.00049 0.00201 -0.00443 -0.00241 2.25567 A6 1.79346 -0.00236 -0.00061 -0.00184 -0.00245 1.79100 A7 1.78896 -0.00137 0.00023 -0.00251 -0.00228 1.78668 A8 1.95718 -0.00022 -0.00049 0.00065 0.00016 1.95734 A9 2.00353 0.00234 0.00060 0.00212 0.00271 2.00625 A10 2.12569 -0.00121 -0.00013 -0.00145 -0.00159 2.12410 A11 2.15393 -0.00113 -0.00046 -0.00067 -0.00113 2.15280 A12 1.92832 0.00029 -0.00004 0.00043 0.00039 1.92871 A13 2.14299 0.00021 -0.00021 0.00094 0.00073 2.14372 A14 2.21180 -0.00050 0.00028 -0.00145 -0.00116 2.21064 A15 1.95299 0.00052 -0.00095 0.00239 0.00144 1.95443 A16 1.90341 -0.00021 0.00204 -0.00499 -0.00295 1.90046 A17 1.85984 -0.00022 -0.00044 0.00089 0.00045 1.86029 A18 1.93426 -0.00051 -0.00301 0.00415 0.00114 1.93540 A19 1.91651 0.00011 0.00146 -0.00189 -0.00043 1.91608 A20 1.89453 0.00033 0.00109 -0.00082 0.00027 1.89481 A21 1.91377 0.00014 0.00111 -0.00278 -0.00167 1.91210 A22 1.92986 -0.00124 -0.00486 0.00692 0.00207 1.93192 A23 1.87006 0.00049 0.00082 -0.00148 -0.00068 1.86938 A24 1.91373 0.00112 0.00038 0.00179 0.00218 1.91591 A25 1.90947 -0.00141 -0.00134 0.00046 -0.00087 1.90859 A26 1.92644 0.00088 0.00391 -0.00504 -0.00114 1.92530 A27 1.94388 0.00054 -0.00122 0.00159 0.00039 1.94427 A28 1.92922 -0.00070 -0.00650 0.01010 0.00361 1.93283 A29 1.88453 0.00009 0.00294 -0.00418 -0.00125 1.88328 A30 1.91829 -0.00061 -0.00073 -0.00127 -0.00197 1.91632 A31 1.90013 -0.00018 0.00276 -0.00486 -0.00210 1.89803 A32 1.88636 0.00089 0.00305 -0.00178 0.00126 1.88762 A33 1.92378 0.00024 -0.00149 0.00322 0.00173 1.92551 A34 1.92381 0.00013 0.00139 -0.00223 -0.00084 1.92297 A35 1.92878 -0.00017 -0.00013 -0.00018 -0.00031 1.92847 A36 1.89881 -0.00012 0.00056 -0.00112 -0.00056 1.89825 A37 1.89794 -0.00014 -0.00101 0.00139 0.00037 1.89831 A38 1.88999 0.00005 0.00069 -0.00112 -0.00043 1.88956 A39 1.98365 0.00103 0.00119 -0.00121 -0.00002 1.98363 A40 2.14238 0.00142 -0.00039 0.00234 0.00196 2.14434 A41 2.15701 -0.00245 -0.00072 -0.00149 -0.00220 2.15481 A42 1.92491 0.00046 0.00033 0.00007 0.00041 1.92532 A43 2.11049 -0.00020 0.00100 -0.00219 -0.00119 2.10930 A44 2.24755 -0.00025 -0.00133 0.00213 0.00080 2.24835 A45 1.99442 -0.00041 0.00035 -0.00123 -0.00087 1.99355 A46 2.08136 0.00023 -0.00037 0.00102 0.00065 2.08201 A47 2.20736 0.00017 0.00001 0.00021 0.00022 2.20758 A48 2.11265 0.00019 0.00073 -0.00114 -0.00041 2.11224 A49 2.08987 0.00022 -0.00014 0.00057 0.00043 2.09030 A50 2.08066 -0.00041 -0.00059 0.00057 -0.00002 2.08064 A51 2.10546 0.00029 0.00038 -0.00036 0.00002 2.10548 A52 2.10161 -0.00032 -0.00109 0.00154 0.00045 2.10206 A53 2.07599 0.00003 0.00069 -0.00115 -0.00046 2.07553 A54 2.08672 0.00031 0.00090 -0.00130 -0.00040 2.08632 A55 2.09797 0.00019 0.00115 -0.00170 -0.00055 2.09742 A56 2.09846 -0.00051 -0.00205 0.00301 0.00095 2.09941 A57 2.09084 0.00014 0.00049 -0.00072 -0.00023 2.09061 A58 2.09111 0.00061 0.00147 -0.00202 -0.00055 2.09056 A59 2.10122 -0.00075 -0.00195 0.00274 0.00078 2.10201 A60 2.08582 0.00052 0.00155 -0.00222 -0.00067 2.08515 A61 2.09824 -0.00052 -0.00203 0.00299 0.00095 2.09920 A62 2.09912 0.00000 0.00049 -0.00077 -0.00028 2.09883 A63 2.10645 0.00003 -0.00030 0.00059 0.00029 2.10673 A64 2.08652 -0.00027 -0.00139 0.00213 0.00074 2.08727 A65 2.09019 0.00024 0.00170 -0.00273 -0.00104 2.08916 A66 2.10172 -0.00164 -0.00127 0.00030 -0.00096 2.10076 A67 2.13830 0.00155 0.00092 -0.00001 0.00092 2.13922 A68 2.04295 0.00008 0.00017 -0.00019 -0.00001 2.04294 A69 2.09320 0.00013 0.00051 -0.00081 -0.00031 2.09289 A70 2.08955 -0.00013 -0.00109 0.00186 0.00077 2.09032 A71 2.10043 0.00000 0.00058 -0.00103 -0.00046 2.09997 A72 2.06838 0.00010 0.00128 -0.00227 -0.00099 2.06739 A73 2.07654 -0.00012 -0.00019 0.00025 0.00006 2.07659 A74 2.13826 0.00002 -0.00109 0.00202 0.00093 2.13920 A75 2.06196 0.00003 0.00078 -0.00149 -0.00070 2.06125 A76 2.10322 -0.00012 -0.00176 0.00314 0.00138 2.10460 A77 2.11801 0.00009 0.00098 -0.00165 -0.00067 2.11733 A78 2.08129 0.00017 -0.00003 0.00031 0.00029 2.08157 A79 2.11775 0.00002 0.00092 -0.00167 -0.00075 2.11700 A80 2.08415 -0.00019 -0.00090 0.00136 0.00046 2.08461 A81 2.08220 0.00111 0.00117 -0.00094 0.00023 2.08242 A82 2.05229 -0.00068 -0.00087 0.00079 -0.00008 2.05220 A83 2.14868 -0.00043 -0.00032 0.00014 -0.00018 2.14850 A84 3.13276 0.00078 0.00762 -0.00020 0.00742 3.14018 A85 3.14680 -0.00031 -0.00573 0.00534 -0.00038 3.14642 D1 0.00535 -0.00017 -0.00533 0.00786 0.00253 0.00788 D2 3.12945 -0.00030 0.00473 -0.01412 -0.00941 3.12004 D3 0.00397 0.00015 0.00365 -0.00471 -0.00105 0.00292 D4 -3.11645 0.00008 0.00353 -0.00549 -0.00195 -3.11840 D5 1.26155 0.00007 -0.03000 0.04748 0.01747 1.27901 D6 -0.85072 -0.00061 -0.02810 0.04261 0.01452 -0.83620 D7 -2.95091 -0.00126 -0.03053 0.04566 0.01513 -2.93579 D8 0.00428 0.00011 0.00144 -0.00148 -0.00004 0.00424 D9 3.07948 0.00009 -0.00203 0.00545 0.00342 3.08290 D10 -0.00555 -0.00011 -0.00101 0.00067 -0.00034 -0.00589 D11 -3.13475 -0.00018 -0.00508 0.00768 0.00261 -3.13214 D12 -3.07353 -0.00009 0.00306 -0.00742 -0.00436 -3.07788 D13 0.08046 -0.00016 -0.00100 -0.00041 -0.00141 0.07905 D14 -1.58791 -0.00026 -0.01150 0.02064 0.00915 -1.57876 D15 2.54901 0.00019 -0.00847 0.01726 0.00880 2.55780 D16 0.50713 0.00003 -0.01055 0.02028 0.00974 0.51687 D17 1.47267 -0.00022 -0.01588 0.02945 0.01357 1.48624 D18 -0.67360 0.00023 -0.01285 0.02607 0.01322 -0.66038 D19 -2.71548 0.00007 -0.01493 0.02909 0.01416 -2.70132 D20 -0.00176 -0.00008 -0.00146 0.00186 0.00040 -0.00137 D21 3.13128 0.00001 -0.00021 0.00059 0.00038 3.13166 D22 -0.00142 0.00002 0.00088 -0.00147 -0.00059 -0.00200 D23 -3.13430 -0.00007 -0.00039 -0.00018 -0.00057 -3.13487 D24 0.00413 0.00005 0.00011 0.00042 0.00053 0.00465 D25 3.13272 0.00012 0.00437 -0.00691 -0.00255 3.13018 D26 -0.01311 0.00015 0.00544 -0.00870 -0.00327 -0.01638 D27 -3.13705 0.00023 -0.00472 0.01344 0.00871 -3.12834 D28 0.01650 -0.00004 -0.00255 0.00500 0.00245 0.01896 D29 -3.13394 -0.00008 -0.00342 0.00558 0.00216 -3.13178 D30 0.96094 0.00033 0.00219 -0.00284 -0.00064 0.96029 D31 3.08291 -0.00041 -0.00287 0.00510 0.00224 3.08515 D32 -1.08525 0.00049 0.00134 0.00030 0.00165 -1.08360 D33 3.08961 0.00007 0.00201 -0.00461 -0.00261 3.08700 D34 -1.07160 -0.00067 -0.00305 0.00333 0.00027 -1.07132 D35 1.04343 0.00022 0.00116 -0.00148 -0.00032 1.04311 D36 -1.10062 0.00022 0.00239 -0.00422 -0.00183 -1.10245 D37 1.02135 -0.00052 -0.00267 0.00372 0.00106 1.02241 D38 3.13638 0.00037 0.00155 -0.00108 0.00047 3.13684 D39 -1.00630 -0.00052 -0.01833 -0.06446 -0.08279 -1.08910 D40 1.13153 -0.00141 -0.02460 -0.05788 -0.08249 1.04904 D41 -3.09162 -0.00068 -0.02286 -0.05680 -0.07966 3.11191 D42 -3.11860 -0.00062 -0.01686 -0.06661 -0.08346 3.08113 D43 -0.98076 -0.00151 -0.02313 -0.06003 -0.08316 -1.06393 D44 1.07928 -0.00079 -0.02139 -0.05895 -0.08033 0.99894 D45 1.05983 -0.00014 -0.01793 -0.06513 -0.08305 0.97678 D46 -3.08552 -0.00104 -0.02420 -0.05856 -0.08276 3.11491 D47 -1.02548 -0.00031 -0.02246 -0.05747 -0.07992 -1.10540 D48 -0.05923 0.00035 0.02235 0.00295 0.02529 -0.03394 D49 3.10544 0.00083 0.03012 -0.00214 0.02798 3.13342 D50 2.01428 0.00003 0.02340 -0.00097 0.02243 2.03671 D51 -1.10423 0.00050 0.03117 -0.00605 0.02512 -1.07910 D52 -2.16160 0.00106 0.02548 -0.00163 0.02385 -2.13775 D53 1.00308 0.00153 0.03325 -0.00671 0.02654 1.02962 D54 1.01548 -0.00046 -0.00857 0.01653 0.00797 1.02344 D55 3.11176 -0.00038 -0.00793 0.01577 0.00784 3.11960 D56 -1.08291 -0.00034 -0.00626 0.01284 0.00658 -1.07633 D57 -1.12864 0.00048 0.00101 0.00347 0.00448 -1.12416 D58 0.96764 0.00056 0.00165 0.00271 0.00435 0.97199 D59 3.05615 0.00060 0.00332 -0.00023 0.00309 3.05924 D60 3.09150 -0.00014 -0.00392 0.00925 0.00533 3.09683 D61 -1.09540 -0.00006 -0.00328 0.00849 0.00521 -1.09020 D62 0.99311 -0.00002 -0.00161 0.00555 0.00394 0.99705 D63 2.39359 -0.00007 -0.00553 0.00210 -0.00343 2.39017 D64 -0.76722 -0.00017 0.00553 -0.02206 -0.01652 -0.78374 D65 -1.73686 -0.00028 -0.01193 0.01011 -0.00183 -1.73869 D66 1.38551 -0.00038 -0.00086 -0.01405 -0.01491 1.37059 D67 0.33468 -0.00031 -0.00720 0.00247 -0.00474 0.32994 D68 -2.82614 -0.00041 0.00386 -0.02168 -0.01782 -2.84397 D69 -0.01217 -0.00010 -0.00149 0.00097 -0.00051 -0.01269 D70 3.13902 -0.00006 -0.00055 0.00035 -0.00020 3.13882 D71 3.10612 -0.00002 -0.00131 0.00176 0.00045 3.10656 D72 -0.02587 0.00002 -0.00037 0.00113 0.00076 -0.02511 D73 2.82551 0.00006 -0.00060 0.00259 0.00199 2.82750 D74 -0.31340 0.00004 -0.00134 0.00364 0.00230 -0.31110 D75 -0.32611 0.00001 -0.00158 0.00323 0.00165 -0.32446 D76 2.81816 -0.00001 -0.00232 0.00428 0.00197 2.82012 D77 3.13306 -0.00002 -0.00179 0.00309 0.00130 3.13436 D78 -0.02531 -0.00005 -0.00322 0.00527 0.00205 -0.02327 D79 -0.01120 0.00000 -0.00105 0.00204 0.00099 -0.01020 D80 3.11361 -0.00003 -0.00248 0.00422 0.00174 3.11535 D81 -3.13705 0.00003 0.00186 -0.00308 -0.00122 -3.13827 D82 -0.00278 0.00005 0.00279 -0.00456 -0.00177 -0.00455 D83 0.00717 0.00001 0.00114 -0.00205 -0.00091 0.00626 D84 3.14144 0.00003 0.00206 -0.00352 -0.00146 3.13998 D85 0.00785 -0.00002 -0.00006 -0.00016 -0.00022 0.00763 D86 3.13999 -0.00002 -0.00028 0.00024 -0.00004 3.13995 D87 -3.11720 0.00002 0.00137 -0.00233 -0.00097 -3.11817 D88 0.01494 0.00002 0.00115 -0.00193 -0.00078 0.01416 D89 3.13722 0.00003 0.00144 -0.00233 -0.00089 3.13633 D90 -0.00042 0.00003 0.00111 -0.00175 -0.00064 -0.00106 D91 0.00508 0.00003 0.00164 -0.00270 -0.00106 0.00402 D92 -3.13256 0.00003 0.00131 -0.00213 -0.00082 -3.13338 D93 -3.14118 -0.00002 -0.00135 0.00232 0.00097 -3.14021 D94 0.00439 -0.00004 -0.00185 0.00298 0.00113 0.00552 D95 -0.00354 -0.00002 -0.00103 0.00175 0.00072 -0.00282 D96 -3.14115 -0.00004 -0.00153 0.00242 0.00089 -3.14027 D97 0.00011 0.00000 -0.00010 0.00017 0.00006 0.00017 D98 -3.13415 -0.00002 -0.00102 0.00162 0.00061 -3.13354 D99 3.13772 0.00002 0.00039 -0.00049 -0.00010 3.13762 D100 0.00346 0.00000 -0.00052 0.00097 0.00044 0.00391 D101 -3.11165 0.00008 0.00279 -0.00241 0.00038 -3.11127 D102 0.02544 0.00017 0.00125 0.00192 0.00318 0.02862 D103 0.00809 -0.00035 -0.00456 0.00241 -0.00215 0.00594 D104 -3.13801 -0.00026 -0.00609 0.00673 0.00064 -3.13736 D105 -0.02320 0.00041 -0.00105 0.00563 0.00459 -0.01862 D106 3.11042 -0.00014 -0.00365 0.00353 -0.00011 3.11031 D107 3.14074 0.00089 0.00651 0.00070 0.00721 -3.13524 D108 -0.00883 0.00034 0.00391 -0.00140 0.00251 -0.00632 D109 3.13653 0.00015 0.00220 -0.00171 0.00049 3.13701 D110 -0.00220 0.00012 0.00230 -0.00209 0.00021 -0.00200 D111 -0.00054 0.00006 0.00375 -0.00608 -0.00232 -0.00286 D112 -3.13927 0.00003 0.00385 -0.00645 -0.00260 3.14131 D113 3.14098 0.00012 0.00102 0.00021 0.00123 -3.14098 D114 0.00161 -0.00008 -0.00103 0.00099 -0.00003 0.00158 D115 -0.00349 0.00015 0.00092 0.00059 0.00151 -0.00198 D116 3.14033 -0.00005 -0.00112 0.00137 0.00025 3.14057 D117 0.00293 -0.00017 -0.00166 0.00048 -0.00118 0.00175 D118 -3.13871 -0.00030 -0.00210 -0.00057 -0.00266 -3.14138 D119 -3.14091 0.00003 0.00040 -0.00030 0.00009 -3.14081 D120 0.00064 -0.00010 -0.00004 -0.00135 -0.00139 -0.00075 D121 3.13708 -0.00061 -0.00334 -0.00213 -0.00546 3.13162 D122 0.00333 -0.00008 -0.00079 -0.00006 -0.00085 0.00248 D123 -0.00446 -0.00048 -0.00291 -0.00110 -0.00401 -0.00847 D124 -3.13821 0.00005 -0.00036 0.00097 0.00061 -3.13760 Item Value Threshold Converged? Maximum Force 0.002519 0.000002 NO RMS Force 0.000590 0.000001 NO Maximum Displacement 0.418366 0.000006 NO RMS Displacement 0.107968 0.000004 NO Predicted change in Energy=-3.541672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993355 7.917754 6.701455 2 9 0 -2.006813 10.787320 2.797784 3 9 0 2.453631 9.414973 0.042103 4 8 0 1.072562 8.434391 4.525042 5 7 0 1.106503 11.232166 5.062155 6 7 0 2.143250 10.992038 5.897738 7 7 0 2.686073 12.602550 4.408558 8 7 0 -0.509398 7.363889 6.504116 9 7 0 3.793933 4.221420 11.954834 10 6 0 3.062175 11.836189 5.467066 11 6 0 1.449548 12.187624 4.183267 12 6 0 -0.113968 10.452495 5.139860 13 6 0 -0.065258 9.201979 4.217675 14 6 0 -1.369254 8.356459 4.402796 15 6 0 -1.399227 7.156174 3.445752 16 6 0 -1.497546 7.877506 5.826832 17 6 0 -2.209246 7.208572 8.054598 18 6 0 -0.890009 6.989613 7.777054 19 6 0 3.002472 4.693086 11.249487 20 6 0 0.111179 6.400199 8.685525 21 6 0 -0.108821 6.351114 10.068416 22 6 0 0.833516 5.787818 10.913701 23 6 0 2.020298 5.271660 10.378424 24 6 0 2.256710 5.321079 8.999618 25 6 0 1.304205 5.882922 8.164215 26 6 0 0.074103 9.649612 2.765560 27 6 0 1.209263 9.312174 2.029924 28 6 0 1.342512 9.753807 0.723892 29 6 0 0.381258 10.529681 0.097486 30 6 0 -0.757893 10.869296 0.818342 31 6 0 -0.889767 10.426913 2.123747 32 1 0 4.033367 11.906940 5.936668 33 1 0 0.775741 12.551813 3.421542 34 1 0 0.884867 8.000766 5.378125 35 1 0 -2.221674 9.001824 4.182970 36 1 0 -2.758563 6.979485 8.955689 37 1 0 -1.014027 6.767406 10.495653 38 1 0 0.656312 5.755171 11.982376 39 1 0 3.175643 4.919687 8.587985 40 1 0 1.480038 5.916339 7.095630 41 1 0 1.982936 8.707351 2.483466 42 1 0 0.519000 10.858368 -0.925443 43 1 0 -1.542305 11.473659 0.379179 44 1 0 -0.958001 11.091970 4.883087 45 1 0 -0.218324 10.140824 6.178599 46 1 0 -0.530622 6.515672 3.613273 47 1 0 -2.305320 6.568433 3.606950 48 1 0 -1.391065 7.494827 2.407187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944322 0.000000 3 F 8.732600 5.419657 0.000000 4 O 4.640622 4.242905 4.792247 0.000000 5 N 5.521002 3.875307 5.506167 2.849067 0.000000 6 N 6.040024 5.184077 6.072227 3.093901 1.353036 7 N 7.711070 5.283260 5.411156 4.471077 2.190932 8 N 2.552597 5.262986 7.398926 2.750511 4.433277 9 N 9.344953 12.673250 13.064554 8.964196 10.192245 10 C 7.317602 5.824074 5.971837 4.051937 2.086493 11 C 6.656760 3.978297 5.083800 3.787570 1.342768 12 C 4.141782 3.029900 5.801392 2.420454 1.450336 13 C 4.048722 2.880805 4.881145 1.406520 2.491551 14 C 2.848509 2.981884 5.894959 2.446116 3.851469 15 C 3.704167 3.738214 5.615293 2.984702 5.050262 16 C 1.733214 4.231016 7.172077 2.934320 4.315036 17 C 1.717195 6.362586 9.529465 4.972994 6.011507 18 C 2.538192 6.361050 8.768796 4.063823 5.418117 19 C 8.187369 11.561311 12.173862 7.933479 9.199855 20 C 3.984675 7.641872 9.449058 4.729886 6.121061 21 C 4.702268 8.726075 10.792607 6.038602 7.096783 22 C 6.076560 9.946386 11.574657 6.919282 7.997252 23 C 6.757116 10.203246 11.144252 6.720354 8.038990 24 C 6.291855 9.301621 9.850676 5.578239 7.194966 25 C 4.974859 7.988400 8.931141 4.450532 6.186782 26 C 5.282036 2.371841 3.624145 2.359970 2.974000 27 C 6.436584 3.620610 2.347435 2.648547 3.590453 28 C 7.609343 4.072733 1.346934 4.032675 4.589311 29 C 7.862734 3.613983 2.353799 4.946857 5.066301 30 C 6.951253 2.341947 3.609915 4.797807 4.649472 31 C 5.628177 1.353518 4.066396 3.686068 3.642495 32 H 8.116238 6.898545 6.591765 4.776782 3.128358 33 H 6.814574 3.353374 4.906699 4.273053 2.131311 34 H 4.098622 4.773349 5.738827 0.975198 3.254367 35 H 2.848415 2.270000 6.259069 3.360206 4.101725 36 H 2.452966 7.279047 10.608986 6.035305 6.941443 37 H 4.431362 8.740853 11.327443 6.540710 7.345313 38 H 6.773843 10.806085 12.617235 7.934943 8.836832 39 H 7.113644 9.737217 9.683027 5.769194 7.520652 40 H 4.916531 7.372656 7.933509 3.621401 5.703732 41 H 6.571025 4.510339 2.585060 2.251959 3.713820 42 H 8.896821 4.499689 2.600448 5.990816 6.027953 43 H 7.397377 2.556654 4.507695 5.767396 5.385607 44 H 4.186261 2.353998 6.155216 3.363645 2.076992 45 H 3.593914 3.878990 6.732220 2.704173 2.047594 46 H 4.191391 4.592508 5.483153 2.661391 5.198533 47 H 3.445290 4.306142 6.592309 3.966709 5.958906 48 H 4.602927 3.372272 4.905331 3.381945 5.220575 6 7 8 9 10 6 N 0.000000 7 N 2.259660 0.000000 8 N 4.535162 6.484286 0.000000 9 N 9.233333 11.332122 7.622605 0.000000 10 C 1.320035 1.359853 5.816620 10.030519 0.000000 11 C 2.202286 1.323599 5.700196 11.373382 2.090984 12 C 2.441417 3.605242 3.399565 10.027056 3.479879 13 C 3.302185 4.378372 2.967094 9.978123 4.275614 14 C 4.638837 5.871541 2.477921 10.039439 5.734000 15 C 5.768468 6.876022 3.191948 10.391639 6.774389 16 C 4.791735 6.468400 1.303439 8.883644 6.049104 17 C 6.157181 8.145720 2.305992 7.757131 7.476499 18 C 5.362079 7.459235 1.380333 6.859742 6.666716 19 C 8.310010 10.462219 6.479581 1.160342 9.190423 20 C 5.743348 7.961889 2.464216 5.384992 6.972578 21 C 6.633593 8.884024 3.726984 4.829665 7.830306 22 C 7.345692 9.601532 4.871535 3.507368 8.438930 23 C 7.267351 9.477579 5.078095 2.594967 8.264381 24 C 6.464851 8.618700 4.248759 3.507935 7.454821 25 C 5.651900 7.820992 2.870252 4.829920 6.768047 26 C 3.986730 4.271027 4.420611 11.302441 4.583430 27 C 4.319058 4.320352 5.173780 11.449897 4.649503 28 C 5.379878 4.847396 6.523210 12.757384 5.458137 29 C 6.079582 5.309830 7.201418 13.857749 6.142204 30 C 5.850808 5.268275 6.684134 13.745357 6.094131 31 C 4.874584 4.768688 5.358585 12.533773 5.364857 32 H 2.100263 2.152718 6.449653 9.764368 1.081085 33 H 3.230252 2.150847 6.169960 12.301302 3.150249 34 H 3.286522 5.035952 1.901958 8.123990 4.411241 35 H 5.094501 6.091149 3.316992 10.928937 6.132013 36 H 7.034160 9.052034 3.349137 7.716022 8.345002 37 H 6.996908 9.208277 4.067285 5.632738 8.221597 38 H 8.164470 10.410055 5.827365 3.492537 9.231263 39 H 6.721362 8.759776 4.888370 3.493642 7.588874 40 H 5.257139 7.306181 2.530444 5.642582 6.340347 41 H 4.111295 4.401471 4.917545 10.635323 4.456035 42 H 7.015116 6.015808 8.274499 14.855161 6.948960 43 H 6.653553 5.948905 7.447950 14.665135 6.871627 44 H 3.264546 3.973198 4.089934 10.945088 4.129977 45 H 2.525961 4.198650 2.811058 9.192521 3.760613 46 H 5.692646 6.930345 3.012789 9.671970 6.682263 47 H 6.678755 7.871921 3.500237 10.601723 7.747212 48 H 6.075016 6.835011 4.192769 11.347113 6.931207 11 12 13 14 15 11 C 0.000000 12 C 2.523951 0.000000 13 C 3.348119 1.554538 0.000000 14 C 4.761477 2.551935 1.565113 0.000000 15 C 5.828802 3.922706 2.561377 1.535420 0.000000 16 C 5.473919 3.002796 2.528846 1.507890 2.489884 17 C 7.291429 4.838277 4.826213 3.919042 4.679779 18 C 6.738557 4.421378 4.271294 3.671997 4.364312 19 C 10.416868 8.956033 8.898733 8.911199 9.291934 20 C 7.453580 5.389205 5.276626 4.935626 5.505274 21 C 8.433763 6.411865 6.508494 6.140794 6.795068 22 C 9.307833 7.482925 7.569745 7.337710 7.913773 23 C 9.302489 7.670638 7.599459 7.530815 7.956537 24 C 8.426042 6.844652 6.581784 6.594840 6.897743 25 C 7.457770 5.660294 5.335423 5.235841 5.585123 26 C 3.216093 2.513423 1.525921 2.536940 2.974994 27 C 3.600394 3.566928 2.534325 3.632170 3.668395 28 C 4.231099 4.702156 3.806948 4.779183 4.655465 29 C 4.536918 5.067223 4.351796 5.130583 5.075585 30 C 4.234797 4.389064 3.849046 4.420003 4.593677 31 C 3.579682 3.114395 2.562190 3.116208 3.564404 32 H 3.135175 4.466620 5.202929 6.644320 7.634625 33 H 1.080220 2.855055 3.544362 4.812989 5.817559 34 H 4.390482 2.658085 1.921534 2.481702 3.108776 35 H 4.860781 2.731759 2.165964 1.091531 2.150891 36 H 8.222464 5.797950 5.885758 4.955307 5.677888 37 H 8.677222 6.563116 6.800023 6.306677 7.071111 38 H 10.140601 8.335358 8.525944 8.265570 8.891681 39 H 8.672016 7.302264 6.923949 7.069886 7.236979 40 H 6.914608 5.190626 4.633140 4.617792 4.811337 41 H 3.909748 3.807750 2.728962 3.878676 3.843328 42 H 5.360201 6.111733 5.434763 6.181843 6.040958 43 H 4.892036 5.074151 4.698537 5.092777 5.297642 44 H 2.736146 1.089611 2.193589 2.807638 4.213205 45 H 3.309462 1.089499 2.179468 2.768046 4.215580 46 H 6.034650 4.242951 2.792509 2.171438 1.092145 47 H 6.782808 4.715694 3.510901 2.169476 1.091984 48 H 5.765925 4.224486 2.819575 2.173785 1.092415 16 17 18 19 20 16 C 0.000000 17 C 2.432475 0.000000 18 C 2.227291 1.365781 0.000000 19 C 7.732780 6.610370 5.699407 0.000000 20 C 3.597577 2.536909 1.474824 4.224655 0.000000 21 C 4.716935 3.033560 2.503653 3.718081 1.401142 22 C 5.973013 4.410376 3.775368 2.452664 2.421064 23 C 6.315271 5.200080 4.264783 1.434631 2.790025 24 C 5.540426 4.939681 3.765702 2.452030 2.422077 25 C 4.158309 3.756820 2.487817 3.717355 1.400946 26 C 3.870636 6.256699 5.755014 10.252781 6.753225 27 C 4.878688 7.239340 6.544520 10.466705 7.347272 28 C 6.134038 8.534193 7.897596 11.796378 8.726424 29 C 6.587058 9.003117 8.551255 12.857050 9.533099 30 C 5.880719 8.238369 7.968254 12.692309 9.089592 31 C 4.536706 6.875590 6.616261 11.458858 7.763585 32 H 6.843931 8.095091 7.197691 9.018230 7.298217 33 H 5.727338 7.676300 7.258325 11.313472 8.123640 34 H 2.427431 4.167087 3.150790 7.063843 3.754904 35 H 2.119135 4.266780 4.328945 9.787369 5.699444 36 H 3.490896 1.079905 2.209247 6.608983 2.940064 37 H 4.823277 2.753530 2.730482 4.582939 2.162751 38 H 6.858144 5.074568 4.647546 2.677614 3.403301 39 H 6.181533 5.875417 4.633760 2.676739 3.404757 40 H 3.784446 4.024960 2.689495 4.590064 2.153059 41 H 4.896988 7.131496 6.263107 9.695200 6.876915 42 H 7.651484 10.070028 9.627358 13.871094 10.602466 43 H 6.527728 8.806125 8.675293 13.593924 9.872658 44 H 3.393308 5.167676 5.020856 9.857084 6.133057 45 H 2.623501 4.010143 3.596713 8.109579 4.515033 46 H 2.772972 4.798255 4.206050 8.609085 5.113999 47 H 2.700749 4.494506 4.423830 9.491994 5.626695 48 H 3.442637 5.713546 5.416805 10.263488 6.547708 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407171 1.400497 0.000000 24 C 2.792676 2.430440 1.399800 0.000000 25 C 2.416987 2.791105 2.406065 1.385940 0.000000 26 C 8.015314 9.048887 8.994989 7.897053 6.696759 27 C 8.667328 9.564714 9.310262 8.099544 7.028393 28 C 10.050116 10.946249 10.665788 9.432522 8.387111 29 C 10.822202 11.818642 11.663229 10.483072 9.355015 30 C 10.314996 11.413600 11.421341 10.334593 9.114714 31 C 8.963247 10.087329 10.157992 9.124004 7.870745 32 H 8.068226 8.511965 8.234597 7.477415 6.978473 33 H 9.133021 10.093930 10.146318 9.251579 8.200386 34 H 5.070266 5.961742 5.808632 4.709340 3.524685 35 H 6.791826 8.060196 8.384038 7.536836 6.165199 36 H 2.941793 4.261093 5.270517 5.282537 4.281934 37 H 1.084079 2.132551 3.384985 3.876558 3.404719 38 H 2.145651 1.083758 2.160301 3.412704 3.874846 39 H 3.876644 3.412941 2.159717 1.083972 2.147018 40 H 3.398671 3.874555 3.388839 2.140730 1.083471 41 H 8.213329 8.995204 8.610211 7.348607 6.380359 42 H 11.898506 12.883118 12.698134 11.497305 10.391992 43 H 11.053355 12.204485 12.293975 11.251609 9.998287 44 H 7.077038 8.228722 8.540784 7.783532 6.558777 45 H 5.431811 6.517378 6.808723 6.108508 4.938672 46 H 6.471002 7.462365 7.336349 6.181341 4.947528 47 H 6.828059 7.990636 8.139131 7.172787 5.853824 48 H 7.851539 8.956753 8.951005 7.841657 6.557903 26 27 28 29 30 26 C 0.000000 27 C 1.394135 0.000000 28 C 2.405852 1.385105 0.000000 29 C 2.826214 2.429451 1.385053 0.000000 30 C 2.443666 2.786084 2.380112 1.390193 0.000000 31 C 1.394692 2.378524 2.719510 2.394118 1.384621 32 H 5.552227 5.474580 6.248977 7.023588 7.087322 33 H 3.057022 3.552437 3.927770 3.910752 3.458257 34 H 3.193983 3.610467 4.994445 5.876579 5.631940 35 H 2.774756 4.062420 5.023357 5.079447 4.117138 36 H 7.312405 8.315726 9.606152 10.046398 9.238491 37 H 8.321386 9.115230 10.486142 11.145555 10.513869 38 H 10.022741 10.583445 11.967181 12.811019 12.360821 39 H 8.117412 8.134418 9.411326 10.553160 10.546938 40 H 5.887570 6.104620 7.439363 8.453653 8.303280 41 H 2.147341 1.081702 2.145067 3.402816 3.867659 42 H 3.909287 3.406079 2.149077 1.083232 2.161333 43 H 3.410973 3.868864 3.376223 2.161144 1.083246 44 H 2.762165 4.000656 4.937807 5.001176 4.075755 45 H 3.460584 4.464994 5.686811 6.122961 5.436374 46 H 3.302406 3.654396 4.726804 5.413367 5.178545 47 H 3.982870 4.729421 5.636072 5.935109 5.354278 48 H 2.630256 3.194806 3.925420 4.205495 3.783171 31 32 33 34 35 31 C 0.000000 32 H 6.400476 0.000000 33 H 2.995562 4.165795 0.000000 34 H 4.430180 5.048090 4.955013 0.000000 35 H 2.836415 7.116227 4.708152 3.475790 0.000000 36 H 7.877346 8.917657 8.612138 5.207356 5.211233 37 H 9.137627 8.524983 9.311588 5.596075 6.804484 38 H 11.018534 9.262794 10.931445 6.979331 8.924925 39 H 9.415066 7.522425 9.523708 5.004388 8.074592 40 H 7.119050 6.614377 7.617379 2.765662 5.630850 41 H 3.367301 5.134807 4.137293 3.175542 4.544642 42 H 3.386494 7.780671 4.672253 6.930709 6.087194 43 H 2.136586 7.884258 3.973880 6.552985 4.586974 44 H 2.839175 5.166039 2.696872 3.632735 2.540815 45 H 4.120013 4.610268 3.795050 2.537249 3.048486 46 H 4.200652 7.435988 6.178862 2.706255 3.060255 47 H 4.369388 8.608495 6.732619 3.919941 2.502037 48 H 2.988104 7.832525 5.594379 3.776549 2.472723 36 37 38 39 40 36 H 0.000000 37 H 2.336637 0.000000 38 H 4.724527 2.454587 0.000000 39 H 6.292279 4.960504 4.308938 0.000000 40 H 4.749298 4.301724 4.958305 2.468910 0.000000 41 H 8.207131 8.771562 10.035167 7.282452 5.414306 42 H 11.109677 12.228146 13.880679 11.525233 9.470208 43 H 9.758760 11.170091 13.121326 11.515124 9.226541 44 H 6.061406 7.085611 9.027033 8.301226 6.134047 45 H 4.915191 5.536248 7.326852 6.677156 4.644528 46 H 5.806914 6.903926 8.486993 6.405570 4.065558 47 H 5.383623 7.011509 8.920786 7.587491 5.188935 48 H 6.709583 8.129857 9.944968 8.104840 5.719821 41 42 43 44 45 41 H 0.000000 42 H 4.288431 0.000000 43 H 4.950536 2.515870 0.000000 44 H 4.482599 5.997927 4.557662 0.000000 45 H 4.533695 7.178157 6.096118 1.769224 0.000000 46 H 3.521064 6.368725 6.005372 4.768394 4.451983 47 H 4.922024 6.850030 5.921312 4.889395 4.871438 48 H 3.586073 5.105701 4.468422 4.388287 4.753964 46 47 48 46 H 0.000000 47 H 1.775493 0.000000 48 H 1.775880 1.770169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299046 0.0726562 0.0653816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9131658870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3122.8707674325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.038696 -0.002679 0.000015 Rot= 0.999999 -0.000189 -0.000627 0.001027 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3662 3659. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2133 327. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99658391 A.U. after 11 cycles NFock= 11 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 -0.000407291 0.000883281 -0.000237317 2 9 -0.000754686 0.000419397 0.000321005 3 9 -0.001442669 0.000429063 0.000656173 4 8 -0.002284488 0.000779823 0.000064708 5 7 -0.000318421 -0.001471955 0.001285669 6 7 -0.000276330 -0.001057803 0.000645609 7 7 -0.001404161 -0.000256842 -0.000563462 8 7 -0.000529787 0.001003497 0.000718876 9 7 -0.000677186 0.000610464 -0.000732256 10 6 -0.001758154 0.000259069 -0.001011956 11 6 0.002215635 0.001513269 0.000233878 12 6 0.001612603 -0.000180332 -0.000250484 13 6 0.000944924 -0.000233887 0.000144079 14 6 0.000659554 0.000128169 0.000288805 15 6 -0.000096145 -0.000351854 0.000277705 16 6 0.000313305 -0.000651098 -0.000667033 17 6 0.000015802 -0.000213077 -0.000158333 18 6 0.000543222 -0.000081373 -0.000116414 19 6 0.000997817 -0.001070272 0.001279660 20 6 0.000392844 -0.000033361 0.000098933 21 6 0.000537519 -0.000396520 -0.000871999 22 6 0.000365938 -0.000039028 -0.001087046 23 6 0.000174861 0.000114130 0.000089571 24 6 -0.001104115 0.000397161 0.000714913 25 6 -0.000684528 0.000206889 0.000236835 26 6 0.000198104 0.000076776 -0.000628003 27 6 -0.000217672 -0.000020354 0.000293668 28 6 0.001416734 -0.000294207 -0.000830100 29 6 0.000096833 -0.000164304 -0.000042367 30 6 0.000055776 -0.000133779 0.000238869 31 6 0.000744104 0.000482430 -0.000248916 32 1 -0.000218100 -0.000040726 -0.000124180 33 1 0.000140339 -0.000057565 -0.000414242 34 1 0.001194485 -0.000755655 -0.000531140 35 1 -0.000209455 0.000338366 -0.000071529 36 1 0.000106759 -0.000107884 -0.000097067 37 1 -0.000180023 0.000260992 -0.000123299 38 1 0.000389229 -0.000154049 0.000081720 39 1 0.000067917 -0.000016809 0.000343515 40 1 -0.000277656 0.000277836 -0.000141922 41 1 -0.000014318 0.000189757 0.000207291 42 1 0.000182488 -0.000088871 0.000073006 43 1 -0.000173126 0.000018625 0.000097869 44 1 -0.000302284 0.000300738 -0.000557121 45 1 -0.000054600 -0.000360695 0.000802725 46 1 0.000167881 0.000185839 -0.000010324 47 1 -0.000145788 -0.000358666 0.000068166 48 1 -0.000003693 -0.000284600 0.000253259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284488 RMS 0.000629482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002613945 RMS 0.000496214 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.22D-04 DEPred=-3.54D-04 R= 3.44D-01 Trust test= 3.44D-01 RLast= 2.60D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00252 0.00298 0.00428 0.00592 0.00775 Eigenvalues --- 0.01080 0.01104 0.01252 0.01490 0.01560 Eigenvalues --- 0.01642 0.01695 0.01749 0.01796 0.01804 Eigenvalues --- 0.02033 0.02107 0.02114 0.02157 0.02163 Eigenvalues --- 0.02191 0.02191 0.02203 0.02211 0.02217 Eigenvalues --- 0.02220 0.02227 0.02242 0.02251 0.02260 Eigenvalues --- 0.02266 0.02272 0.02281 0.02372 0.02466 Eigenvalues --- 0.02502 0.02529 0.02566 0.04202 0.04503 Eigenvalues --- 0.04930 0.05373 0.05466 0.05563 0.05628 Eigenvalues --- 0.05877 0.06642 0.07288 0.09495 0.12547 Eigenvalues --- 0.15543 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16048 0.16347 0.16659 Eigenvalues --- 0.17630 0.18788 0.20413 0.21971 0.22152 Eigenvalues --- 0.22350 0.22723 0.23269 0.23518 0.23719 Eigenvalues --- 0.23738 0.24406 0.24627 0.24890 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25167 Eigenvalues --- 0.26279 0.27272 0.28361 0.28965 0.29020 Eigenvalues --- 0.30645 0.31130 0.33020 0.34309 0.34502 Eigenvalues --- 0.34544 0.34627 0.34780 0.34837 0.35175 Eigenvalues --- 0.35404 0.35494 0.35506 0.35555 0.35570 Eigenvalues --- 0.35612 0.35738 0.35844 0.35976 0.36042 Eigenvalues --- 0.36313 0.39511 0.40278 0.41981 0.42610 Eigenvalues --- 0.43145 0.43223 0.44429 0.45837 0.46588 Eigenvalues --- 0.46793 0.46814 0.46981 0.47162 0.47605 Eigenvalues --- 0.47946 0.48173 0.48396 0.49919 0.51884 Eigenvalues --- 0.52212 0.53683 0.54038 0.56276 0.59755 Eigenvalues --- 0.63127 0.64275 1.28436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.29220879D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36914 0.25908 0.26406 0.10771 Iteration 1 RMS(Cart)= 0.05867466 RMS(Int)= 0.00043145 Iteration 2 RMS(Cart)= 0.00108353 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27530 0.00004 0.00255 -0.00242 0.00013 3.27543 R2 3.24503 0.00041 0.00100 -0.00025 0.00075 3.24578 R3 2.55778 0.00089 0.00176 -0.00089 0.00087 2.55865 R4 2.54534 -0.00163 -0.00402 0.00240 -0.00162 2.54371 R5 2.65794 -0.00100 -0.00368 0.00239 -0.00129 2.65665 R6 1.84286 -0.00036 -0.00283 0.00219 -0.00065 1.84221 R7 2.55687 -0.00106 -0.00016 -0.00086 -0.00103 2.55584 R8 2.53746 0.00122 0.00232 -0.00090 0.00142 2.53888 R9 2.74074 -0.00197 -0.00390 0.00147 -0.00243 2.73831 R10 2.49451 -0.00003 -0.00033 0.00025 -0.00008 2.49443 R11 2.56975 -0.00024 -0.00017 -0.00011 -0.00027 2.56948 R12 2.50124 -0.00255 -0.00277 0.00041 -0.00235 2.49888 R13 2.46314 -0.00053 -0.00144 0.00095 -0.00049 2.46265 R14 2.60845 -0.00070 -0.00056 -0.00010 -0.00065 2.60780 R15 2.19273 -0.00116 -0.00059 0.00014 -0.00045 2.19228 R16 2.04295 -0.00025 -0.00019 -0.00023 -0.00042 2.04254 R17 2.04132 0.00019 0.00036 -0.00014 0.00022 2.04154 R18 2.93765 -0.00105 -0.00055 -0.00073 -0.00128 2.93638 R19 2.05907 0.00054 0.00068 0.00022 0.00090 2.05997 R20 2.05885 0.00087 0.00085 -0.00003 0.00082 2.05968 R21 2.95764 -0.00069 -0.00150 0.00081 -0.00069 2.95695 R22 2.88357 0.00015 0.00114 -0.00128 -0.00014 2.88343 R23 2.90152 0.00027 -0.00015 0.00044 0.00030 2.90182 R24 2.84950 -0.00095 -0.00160 0.00027 -0.00133 2.84817 R25 2.06270 0.00038 0.00074 -0.00041 0.00033 2.06303 R26 2.06385 0.00002 -0.00021 0.00012 -0.00009 2.06377 R27 2.06355 0.00032 0.00029 0.00015 0.00045 2.06400 R28 2.06436 -0.00033 0.00001 -0.00029 -0.00029 2.06408 R29 2.58095 0.00012 0.00017 -0.00003 0.00015 2.58110 R30 2.04072 -0.00011 -0.00009 -0.00008 -0.00017 2.04056 R31 2.78701 -0.00013 -0.00024 0.00018 -0.00006 2.78695 R32 2.71106 0.00074 0.00072 0.00016 0.00088 2.71194 R33 2.64777 -0.00092 -0.00086 -0.00012 -0.00098 2.64680 R34 2.64740 -0.00120 -0.00090 -0.00034 -0.00124 2.64617 R35 2.61835 0.00025 -0.00023 0.00047 0.00024 2.61859 R36 2.04861 0.00020 0.00043 -0.00014 0.00029 2.04890 R37 2.64656 -0.00095 -0.00053 -0.00048 -0.00102 2.64554 R38 2.04801 0.00002 0.00022 -0.00019 0.00004 2.04804 R39 2.64524 -0.00066 -0.00059 -0.00013 -0.00071 2.64452 R40 2.61905 0.00038 -0.00013 0.00050 0.00037 2.61942 R41 2.04841 -0.00007 0.00016 -0.00024 -0.00009 2.04833 R42 2.04746 0.00010 0.00012 -0.00002 0.00009 2.04756 R43 2.63453 -0.00042 -0.00017 -0.00028 -0.00045 2.63408 R44 2.63559 0.00022 -0.00006 0.00033 0.00027 2.63586 R45 2.61747 0.00001 0.00054 -0.00056 -0.00001 2.61746 R46 2.04412 -0.00003 -0.00012 0.00013 0.00001 2.04413 R47 2.61737 -0.00023 0.00037 -0.00055 -0.00018 2.61719 R48 2.62708 0.00024 -0.00010 0.00033 0.00023 2.62731 R49 2.04701 -0.00007 0.00003 -0.00012 -0.00009 2.04692 R50 2.61655 -0.00025 -0.00032 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0.00023 0.00126 -0.00030 0.00096 2.09838 A56 2.09941 -0.00063 -0.00224 0.00042 -0.00181 2.09760 A57 2.09061 0.00031 0.00057 0.00002 0.00060 2.09120 A58 2.09056 0.00060 0.00149 -0.00021 0.00128 2.09184 A59 2.10201 -0.00091 -0.00206 0.00019 -0.00187 2.10013 A60 2.08515 0.00064 0.00166 -0.00024 0.00142 2.08657 A61 2.09920 -0.00067 -0.00222 0.00041 -0.00181 2.09738 A62 2.09883 0.00003 0.00057 -0.00017 0.00039 2.09923 A63 2.10673 -0.00006 -0.00039 0.00025 -0.00014 2.10660 A64 2.08727 -0.00037 -0.00154 0.00043 -0.00111 2.08616 A65 2.08916 0.00043 0.00194 -0.00068 0.00125 2.09041 A66 2.10076 -0.00062 -0.00039 -0.00131 -0.00170 2.09906 A67 2.13922 0.00038 0.00003 0.00098 0.00101 2.14022 A68 2.04294 0.00024 0.00027 0.00023 0.00050 2.04344 A69 2.09289 0.00001 0.00050 -0.00045 0.00005 2.09294 A70 2.09032 -0.00018 -0.00132 0.00070 -0.00061 2.08970 A71 2.09997 0.00017 0.00081 -0.00025 0.00056 2.10053 A72 2.06739 0.00027 0.00160 -0.00096 0.00063 2.06802 A73 2.07659 -0.00018 -0.00019 -0.00009 -0.00028 2.07631 A74 2.13920 -0.00009 -0.00140 0.00106 -0.00035 2.13885 A75 2.06125 0.00007 0.00105 -0.00078 0.00027 2.06153 A76 2.10460 -0.00024 -0.00221 0.00136 -0.00086 2.10374 A77 2.11733 0.00017 0.00116 -0.00058 0.00058 2.11792 A78 2.08157 0.00004 -0.00022 0.00034 0.00012 2.08170 A79 2.11700 0.00016 0.00119 -0.00067 0.00052 2.11752 A80 2.08461 -0.00019 -0.00097 0.00033 -0.00065 2.08397 A81 2.08242 0.00038 0.00072 0.00031 0.00103 2.08345 A82 2.05220 -0.00012 -0.00051 0.00004 -0.00047 2.05174 A83 2.14850 -0.00026 -0.00020 -0.00038 -0.00058 2.14791 A84 3.14018 0.00013 -0.00031 0.00681 0.00650 3.14668 A85 3.14642 -0.00031 -0.00281 -0.00379 -0.00659 3.13983 D1 0.00788 -0.00039 -0.00479 -0.00315 -0.00793 -0.00005 D2 3.12004 0.00005 0.00834 -0.00752 0.00083 3.12088 D3 0.00292 0.00032 0.00286 0.00350 0.00637 0.00929 D4 -3.11840 0.00017 0.00367 0.00038 0.00405 -3.11435 D5 1.27901 -0.00010 -0.03334 0.02758 -0.00577 1.27325 D6 -0.83620 0.00096 -0.03113 0.02634 -0.00479 -0.84100 D7 -2.93579 -0.00020 -0.03250 0.02520 -0.00730 -2.94309 D8 0.00424 0.00008 0.00104 0.00052 0.00156 0.00580 D9 3.08290 0.00005 -0.00344 0.00468 0.00122 3.08412 D10 -0.00589 -0.00004 -0.00066 -0.00054 -0.00120 -0.00709 D11 -3.13214 -0.00022 -0.00538 0.00140 -0.00398 -3.13612 D12 -3.07788 -0.00002 0.00461 -0.00538 -0.00078 -3.07866 D13 0.07905 -0.00020 -0.00011 -0.00344 -0.00356 0.07549 D14 -1.57876 -0.00015 -0.01384 0.01059 -0.00325 -1.58201 D15 2.55780 0.00013 -0.01177 0.01070 -0.00108 2.55673 D16 0.51687 -0.00007 -0.01381 0.01136 -0.00246 0.51441 D17 1.48624 -0.00015 -0.01954 0.01593 -0.00362 1.48262 D18 -0.66038 0.00013 -0.01747 0.01603 -0.00144 -0.66182 D19 -2.70132 -0.00007 -0.01951 0.01669 -0.00282 -2.70414 D20 -0.00137 -0.00010 -0.00113 -0.00035 -0.00149 -0.00285 D21 3.13166 0.00001 -0.00037 0.00057 0.00021 3.13187 D22 -0.00200 0.00008 0.00075 0.00006 0.00081 -0.00119 D23 -3.13487 -0.00004 -0.00002 -0.00089 -0.00091 -3.13579 D24 0.00465 -0.00002 -0.00003 0.00028 0.00025 0.00491 D25 3.13018 0.00017 0.00491 -0.00172 0.00318 3.13336 D26 -0.01638 0.00035 0.00531 0.00186 0.00716 -0.00922 D27 -3.12834 -0.00009 -0.00789 0.00620 -0.00166 -3.13001 D28 0.01896 -0.00010 -0.00306 0.00094 -0.00211 0.01684 D29 -3.13178 -0.00014 -0.00361 0.00004 -0.00357 -3.13535 D30 0.96029 0.00001 -0.00269 -0.00650 -0.00918 0.95111 D31 3.08515 -0.00036 -0.00672 -0.00315 -0.00986 3.07529 D32 -1.08360 0.00042 -0.00415 -0.00334 -0.00748 -1.09109 D33 3.08700 -0.00012 -0.00124 -0.00927 -0.01051 3.07649 D34 -1.07132 -0.00049 -0.00527 -0.00592 -0.01119 -1.08251 D35 1.04311 0.00029 -0.00270 -0.00611 -0.00881 1.03430 D36 -1.10245 -0.00008 -0.00136 -0.00817 -0.00953 -1.11198 D37 1.02241 -0.00044 -0.00539 -0.00482 -0.01021 1.01220 D38 3.13684 0.00034 -0.00282 -0.00501 -0.00783 3.12901 D39 -1.08910 0.00089 0.04193 0.00543 0.04737 -1.04173 D40 1.04904 0.00090 0.03813 0.00683 0.04495 1.09398 D41 3.11191 0.00028 0.03739 0.00593 0.04332 -3.12796 D42 3.08113 0.00075 0.04245 0.00469 0.04714 3.12827 D43 -1.06393 0.00076 0.03864 0.00609 0.04472 -1.01921 D44 0.99894 0.00014 0.03790 0.00519 0.04310 1.04204 D45 0.97678 0.00086 0.04179 0.00545 0.04724 1.02402 D46 3.11491 0.00087 0.03798 0.00685 0.04482 -3.12345 D47 -1.10540 0.00025 0.03725 0.00595 0.04320 -1.06220 D48 -0.03394 -0.00001 -0.00343 0.02632 0.02289 -0.01106 D49 3.13342 0.00020 0.00006 0.03074 0.03080 -3.11896 D50 2.03671 0.00050 -0.00100 0.02371 0.02271 2.05942 D51 -1.07910 0.00071 0.00249 0.02813 0.03062 -1.04848 D52 -2.13775 -0.00029 -0.00060 0.02323 0.02263 -2.11511 D53 1.02962 -0.00007 0.00288 0.02766 0.03054 1.06016 D54 1.02344 -0.00052 -0.01060 0.00098 -0.00961 1.01383 D55 3.11960 -0.00058 -0.00999 0.00045 -0.00954 3.11007 D56 -1.07633 -0.00040 -0.00788 -0.00031 -0.00819 -1.08452 D57 -1.12416 0.00012 -0.00314 -0.00321 -0.00636 -1.13052 D58 0.97199 0.00007 -0.00253 -0.00375 -0.00629 0.96571 D59 3.05924 0.00024 -0.00043 -0.00450 -0.00493 3.05431 D60 3.09683 0.00010 -0.00648 0.00003 -0.00645 3.09038 D61 -1.09020 0.00005 -0.00587 -0.00050 -0.00637 -1.09657 D62 0.99705 0.00022 -0.00377 -0.00126 -0.00502 0.99203 D63 2.39017 -0.00037 -0.00300 -0.00096 -0.00396 2.38620 D64 -0.78374 0.00012 0.01140 -0.00574 0.00567 -0.77807 D65 -1.73869 0.00001 -0.00772 0.00264 -0.00509 -1.74377 D66 1.37059 0.00050 0.00668 -0.00213 0.00455 1.37514 D67 0.32994 0.00014 -0.00310 -0.00009 -0.00319 0.32675 D68 -2.84397 0.00064 0.01130 -0.00486 0.00645 -2.83752 D69 -0.01269 -0.00019 -0.00058 -0.00327 -0.00385 -0.01654 D70 3.13882 -0.00015 0.00002 -0.00229 -0.00227 3.13655 D71 3.10656 -0.00003 -0.00142 0.00014 -0.00128 3.10528 D72 -0.02511 0.00001 -0.00082 0.00112 0.00030 -0.02481 D73 2.82750 0.00005 -0.00173 0.00307 0.00134 2.82884 D74 -0.31110 0.00004 -0.00252 0.00336 0.00084 -0.31026 D75 -0.32446 0.00000 -0.00236 0.00204 -0.00032 -0.32478 D76 2.82012 -0.00001 -0.00315 0.00233 -0.00082 2.81930 D77 3.13436 -0.00003 -0.00215 0.00129 -0.00086 3.13351 D78 -0.02327 -0.00009 -0.00377 0.00162 -0.00215 -0.02541 D79 -0.01020 -0.00002 -0.00136 0.00100 -0.00036 -0.01056 D80 3.11535 -0.00007 -0.00298 0.00133 -0.00165 3.11370 D81 -3.13827 0.00004 0.00217 -0.00109 0.00108 -3.13719 D82 -0.00455 0.00008 0.00318 -0.00141 0.00177 -0.00278 D83 0.00626 0.00003 0.00139 -0.00080 0.00058 0.00684 D84 3.13998 0.00007 0.00240 -0.00112 0.00128 3.14126 D85 0.00763 -0.00001 0.00007 -0.00040 -0.00033 0.00730 D86 3.13995 -0.00002 -0.00025 -0.00025 -0.00050 3.13945 D87 -3.11817 0.00005 0.00169 -0.00073 0.00096 -3.11721 D88 0.01416 0.00004 0.00137 -0.00058 0.00079 0.01494 D89 3.13633 0.00004 0.00158 -0.00072 0.00086 3.13719 D90 -0.00106 0.00004 0.00122 -0.00041 0.00081 -0.00026 D91 0.00402 0.00004 0.00188 -0.00086 0.00102 0.00504 D92 -3.13338 0.00004 0.00151 -0.00055 0.00096 -3.13241 D93 -3.14021 -0.00003 -0.00155 0.00091 -0.00063 -3.14085 D94 0.00552 -0.00005 -0.00207 0.00091 -0.00116 0.00436 D95 -0.00282 -0.00003 -0.00119 0.00061 -0.00058 -0.00340 D96 -3.14027 -0.00005 -0.00171 0.00061 -0.00110 -3.14137 D97 0.00017 -0.00001 -0.00012 0.00001 -0.00012 0.00005 D98 -3.13354 -0.00004 -0.00113 0.00032 -0.00080 -3.13434 D99 3.13762 0.00001 0.00039 0.00001 0.00040 3.13802 D100 0.00391 -0.00002 -0.00061 0.00032 -0.00028 0.00362 D101 -3.11127 0.00003 0.00175 0.00072 0.00247 -3.10880 D102 0.02862 0.00000 -0.00147 0.00340 0.00192 0.03054 D103 0.00594 -0.00017 -0.00156 -0.00345 -0.00501 0.00093 D104 -3.13736 -0.00020 -0.00477 -0.00078 -0.00555 3.14027 D105 -0.01862 -0.00005 -0.00388 0.00318 -0.00071 -0.01933 D106 3.11031 -0.00003 -0.00248 -0.00011 -0.00259 3.10771 D107 -3.13524 0.00017 -0.00049 0.00748 0.00700 -3.12824 D108 -0.00632 0.00019 0.00092 0.00419 0.00511 -0.00120 D109 3.13701 0.00008 0.00118 0.00099 0.00217 3.13919 D110 -0.00200 0.00005 0.00134 0.00036 0.00170 -0.00030 D111 -0.00286 0.00011 0.00442 -0.00170 0.00272 -0.00014 D112 3.14131 0.00008 0.00458 -0.00233 0.00224 -3.13963 D113 -3.14098 0.00004 -0.00021 0.00158 0.00137 -3.13961 D114 0.00158 -0.00004 -0.00076 -0.00014 -0.00090 0.00067 D115 -0.00198 0.00008 -0.00037 0.00222 0.00185 -0.00013 D116 3.14057 0.00000 -0.00092 0.00050 -0.00043 3.14015 D117 0.00175 -0.00006 -0.00031 -0.00154 -0.00185 -0.00010 D118 -3.14138 -0.00007 0.00039 -0.00293 -0.00254 3.13926 D119 -3.14081 0.00001 0.00025 0.00019 0.00044 -3.14037 D120 -0.00075 0.00001 0.00095 -0.00120 -0.00025 -0.00101 D121 3.13162 -0.00005 0.00141 -0.00494 -0.00353 3.12809 D122 0.00248 -0.00007 0.00001 -0.00170 -0.00169 0.00080 D123 -0.00847 -0.00005 0.00072 -0.00357 -0.00285 -0.01132 D124 -3.13760 -0.00007 -0.00067 -0.00034 -0.00101 -3.13861 Item Value Threshold Converged? Maximum Force 0.002614 0.000002 NO RMS Force 0.000496 0.000001 NO Maximum Displacement 0.239427 0.000006 NO RMS Displacement 0.058869 0.000004 NO Predicted change in Energy=-2.064152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995810 7.897495 6.664560 2 9 0 -1.985579 10.851678 2.860160 3 9 0 2.383635 9.451916 -0.024930 4 8 0 1.081920 8.390976 4.457341 5 7 0 1.126104 11.165773 5.081452 6 7 0 2.164670 10.899172 5.905796 7 7 0 2.706609 12.547057 4.454016 8 7 0 -0.506718 7.357765 6.489986 9 7 0 3.791219 4.312102 11.999744 10 6 0 3.082666 11.752256 5.491165 11 6 0 1.468875 12.142121 4.224542 12 6 0 -0.096116 10.389995 5.145445 13 6 0 -0.059803 9.166050 4.188820 14 6 0 -1.360186 8.315005 4.370935 15 6 0 -1.374642 7.102587 3.428688 16 6 0 -1.494967 7.851559 5.798752 17 6 0 -2.215636 7.206390 8.029782 18 6 0 -0.892426 6.995797 7.764574 19 6 0 2.994554 4.766530 11.289344 20 6 0 0.107433 6.425092 8.686306 21 6 0 -0.120840 6.388948 10.067731 22 6 0 0.820159 5.842143 10.925451 23 6 0 2.014217 5.329049 10.405025 24 6 0 2.258489 5.366540 9.027598 25 6 0 1.307658 5.912083 8.179260 26 6 0 0.060816 9.655308 2.748583 27 6 0 1.174382 9.315571 1.982100 28 6 0 1.295192 9.795720 0.688516 29 6 0 0.342562 10.614890 0.105797 30 6 0 -0.773399 10.960926 0.859363 31 6 0 -0.892950 10.480020 2.152139 32 1 0 4.056273 11.807471 5.957327 33 1 0 0.794252 12.526091 3.473160 34 1 0 0.914192 7.935258 5.302641 35 1 0 -2.215123 8.953029 4.138916 36 1 0 -2.769057 6.982376 8.929529 37 1 0 -1.031866 6.804039 10.484008 38 1 0 0.637099 5.819626 11.993420 39 1 0 3.183790 4.968358 8.627388 40 1 0 1.490169 5.936808 7.111507 41 1 0 1.941241 8.679111 2.402742 42 1 0 0.470772 10.972967 -0.908417 43 1 0 -1.549229 11.600358 0.455904 44 1 0 -0.938995 11.039996 4.910183 45 1 0 -0.195096 10.050335 6.176361 46 1 0 -0.498891 6.474828 3.606606 47 1 0 -2.274260 6.505834 3.594583 48 1 0 -1.366725 7.428010 2.386059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921506 0.000000 3 F 8.723757 5.419696 0.000000 4 O 4.662963 4.244478 4.786524 0.000000 5 N 5.493455 3.836061 5.531169 2.844462 0.000000 6 N 6.018002 5.148079 6.108684 3.092155 1.352493 7 N 7.682612 5.237491 5.453913 4.462358 2.190803 8 N 2.552913 5.250723 7.428576 2.779018 4.376186 9 N 9.347887 12.636037 13.152634 8.992517 10.096455 10 C 7.292730 5.781032 6.017269 4.045983 2.083257 11 C 6.626006 3.931925 5.111948 3.778230 1.343519 12 C 4.114425 3.000958 5.810502 2.420193 1.449051 13 C 4.044584 2.883624 4.879324 1.405837 2.490394 14 C 2.847858 3.017991 5.884929 2.444815 3.848811 15 C 3.705527 3.840853 5.618850 2.958508 5.049242 16 C 1.733281 4.228090 7.177742 2.954776 4.285854 17 C 1.717594 6.329774 9.543273 5.003944 5.961257 18 C 2.539156 6.333725 8.800084 4.096628 5.353719 19 C 8.189996 11.527441 12.261275 7.966871 9.109299 20 C 3.985668 7.610476 9.498863 4.764292 6.042079 21 C 4.703482 8.679994 10.840479 6.077107 7.016830 22 C 6.077935 9.900330 11.635540 6.957121 7.911193 23 C 6.759318 10.169700 11.221340 6.754223 7.949624 24 C 6.292642 9.280956 9.932484 5.605246 7.105312 25 C 4.975542 7.971062 8.999826 4.477560 6.101690 26 C 5.269511 2.373074 3.623429 2.358186 2.976344 27 C 6.428598 3.621598 2.347137 2.643907 3.609925 28 C 7.597964 4.073639 1.346075 4.027757 4.604728 29 C 7.845147 3.614252 2.352781 4.942507 5.067006 30 C 6.929937 2.341902 3.609148 4.795029 4.634233 31 C 5.608333 1.353980 4.066035 3.684857 3.623218 32 H 8.094441 6.856381 6.643325 4.771706 3.124872 33 H 6.780376 3.302557 4.920704 4.260345 2.132415 34 H 4.140576 4.783293 5.730840 0.974856 3.245005 35 H 2.846489 2.300603 6.223751 3.359731 4.116845 36 H 2.453354 7.240344 10.622203 6.067507 6.890630 37 H 4.431806 8.684239 11.362864 6.580819 7.271118 38 H 6.775864 10.752509 12.676146 7.975099 8.751898 39 H 7.114773 9.726086 9.777789 5.789772 7.430726 40 H 4.916103 7.369581 8.005186 3.637884 5.621008 41 H 6.568751 4.511008 2.585833 2.245624 3.744786 42 H 8.878384 4.500060 2.598690 5.985945 6.028695 43 H 7.372326 2.555654 4.507153 5.764944 5.361154 44 H 4.145315 2.309414 6.157696 3.362510 2.076003 45 H 3.566099 3.852943 6.742698 2.709110 2.046606 46 H 4.196388 4.682333 5.509997 2.625707 5.178875 47 H 3.447044 4.416908 6.593653 3.944877 5.957204 48 H 4.602163 3.511304 4.896352 3.348637 5.239295 6 7 8 9 10 6 N 0.000000 7 N 2.262054 0.000000 8 N 4.474278 6.434236 0.000000 9 N 9.119833 11.221803 7.622713 0.000000 10 C 1.319995 1.359708 5.761325 9.910577 0.000000 11 C 2.203558 1.322353 5.650245 11.276358 2.088216 12 C 2.438965 3.603646 3.342275 9.951561 3.475620 13 C 3.301516 4.376594 2.960573 9.970041 4.273134 14 C 4.632313 5.869922 2.476912 10.037874 5.727873 15 C 5.751249 6.881146 3.192171 10.389222 6.763197 16 C 4.763649 6.442768 1.303178 8.883907 6.022023 17 C 6.110241 8.095513 2.305274 7.760142 7.428423 18 C 5.295019 7.397928 1.379988 6.861153 6.602548 19 C 8.202474 10.360561 6.481299 1.160107 9.078932 20 C 5.655162 7.883303 2.463917 5.386453 6.887642 21 C 6.548846 8.799465 3.726630 4.832201 7.744190 22 C 7.251082 9.507578 4.871455 3.510317 8.341453 23 C 7.161841 9.380488 5.079206 2.595196 8.157524 24 C 6.353304 8.525156 4.248626 3.506387 7.345951 25 C 5.547446 7.736755 2.869774 4.829505 6.669642 26 C 3.992668 4.274452 4.427063 11.315906 4.588085 27 C 4.345556 4.347481 5.194241 11.499379 4.678944 28 C 5.403111 4.872467 6.545804 12.815775 5.485301 29 C 6.086123 5.313097 7.217202 13.895479 6.148493 30 C 5.839740 5.248600 6.690127 13.753206 6.078572 31 C 4.859493 4.746378 5.358598 12.528367 5.345390 32 H 2.099006 2.151401 6.395663 9.631283 1.080864 33 H 3.231506 2.149332 6.124161 12.212864 3.147698 34 H 3.272962 5.020120 1.939657 8.139762 4.394006 35 H 5.108026 6.102440 3.315275 10.927349 6.142541 36 H 6.987554 8.998823 3.348203 7.719702 8.295587 37 H 6.924448 9.127938 4.066276 5.636431 8.145103 38 H 8.074307 10.314254 5.827691 3.495875 9.135438 39 H 6.604561 8.664953 4.888517 3.488900 7.474450 40 H 5.151092 7.227543 2.528431 5.641752 6.243476 41 H 4.153310 4.444605 4.944089 10.704935 4.503934 42 H 7.021983 6.019336 8.292257 14.900104 6.955856 43 H 6.632197 5.915513 7.449602 14.659444 6.843345 44 H 3.262486 3.971115 4.030070 10.858239 4.125362 45 H 2.522345 4.197616 2.728627 9.095593 3.756294 46 H 5.652934 6.918475 3.015546 9.670946 6.650591 47 H 6.659371 7.876805 3.497620 10.594773 7.734249 48 H 6.075217 6.860986 4.193657 11.346197 6.938145 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.345913 1.553863 0.000000 14 C 4.761495 2.550160 1.564748 0.000000 15 C 5.840880 3.922873 2.562124 1.535577 0.000000 16 C 5.447148 2.971069 2.525760 1.507186 2.488502 17 C 7.239953 4.790314 4.820879 3.917650 4.678473 18 C 6.677740 4.360565 4.264889 3.670953 4.363926 19 C 10.326590 8.883867 8.893948 8.911779 9.291768 20 C 7.378705 5.319736 5.269555 4.934380 5.504371 21 C 8.352787 6.343334 6.502124 6.139964 6.793982 22 C 9.220236 7.411545 7.563392 7.336936 7.912480 23 C 9.214864 7.598017 7.593770 7.530788 7.956073 24 C 8.342742 6.771291 6.574537 6.593388 6.896470 25 C 7.380999 5.588050 5.327463 5.234000 5.583902 26 C 3.216415 2.511839 1.525845 2.539229 3.006570 27 C 3.620036 3.574255 2.532821 3.623769 3.672525 28 C 4.247263 4.706709 3.805866 4.775328 4.678624 29 C 4.534874 5.063701 4.351104 5.136168 5.130951 30 C 4.212773 4.376662 3.849166 4.435804 4.674366 31 C 3.554666 3.098859 2.562951 3.135069 3.642617 32 H 3.131958 4.462144 5.200655 6.637167 7.617401 33 H 1.080335 2.855205 3.539979 4.814649 5.841273 34 H 4.378089 2.659166 1.924607 2.486982 3.073077 35 H 4.873344 2.751029 2.166396 1.091708 2.152898 36 H 8.168227 5.751154 5.880715 4.953947 5.676099 37 H 8.598240 6.498843 6.793629 6.305590 7.069948 38 H 10.050934 8.265631 8.520330 8.265491 8.890880 39 H 8.590044 7.230205 6.916820 7.068603 7.236071 40 H 6.844043 5.119821 4.623042 4.614225 4.809297 41 H 3.941386 3.821042 2.726052 3.860800 3.812227 42 H 5.358209 6.108229 5.433993 6.187788 6.098842 43 H 4.858508 5.056511 4.698820 5.114367 5.394244 44 H 2.735438 1.090089 2.192035 2.809584 4.229398 45 H 3.309677 1.089933 2.179584 2.761950 4.198840 46 H 6.030934 4.225966 2.788270 2.170779 1.092098 47 H 6.795266 4.715526 3.511934 2.170566 1.092221 48 H 5.800301 4.242877 2.824672 2.174060 1.092262 16 17 18 19 20 16 C 0.000000 17 C 2.431686 0.000000 18 C 2.227069 1.365858 0.000000 19 C 7.734326 6.612393 5.701074 0.000000 20 C 3.597285 2.537342 1.474793 4.226357 0.000000 21 C 4.717164 3.034735 2.503626 3.718906 1.400625 22 C 5.973325 4.411590 3.775581 2.453029 2.421070 23 C 6.316263 5.201716 4.265983 1.435098 2.791260 24 C 5.539783 4.939482 3.765365 2.453018 2.421581 25 C 4.157293 3.756484 2.487322 3.718943 1.400291 26 C 3.870078 6.250639 5.756894 10.268961 6.759662 27 C 4.882171 7.246746 6.564301 10.518155 7.378322 28 C 6.138343 8.539597 7.918070 11.855721 8.759940 29 C 6.589556 8.997321 8.560367 12.896049 9.551693 30 C 5.881020 8.221405 7.963564 12.702461 9.089043 31 C 4.535308 6.856591 6.606000 11.456228 7.754905 32 H 6.818406 8.049961 7.134982 8.895645 7.211843 33 H 5.700890 7.623742 7.200365 11.231422 8.054241 34 H 2.461134 4.214780 3.194929 7.085856 3.792183 35 H 2.118235 4.264925 4.327318 9.787550 5.697675 36 H 3.490064 1.079816 2.208856 6.610439 2.940054 37 H 4.823212 2.754346 2.729750 4.583892 2.161790 38 H 6.859181 5.076578 4.648222 2.676252 3.403548 39 H 6.181002 5.875348 4.633627 2.676295 3.404338 40 H 3.781618 4.023439 2.687883 4.592063 2.151830 41 H 4.901556 7.149273 6.293843 9.766752 6.922906 42 H 7.654635 10.064556 9.638307 13.916706 10.624213 43 H 6.527056 8.781496 8.663142 13.590827 9.862425 44 H 3.356306 5.104728 4.950279 9.773580 6.054045 45 H 2.582028 3.950415 3.512676 8.014677 4.419699 46 H 2.773637 4.800717 4.208917 8.610860 5.116000 47 H 2.697524 4.490568 4.420221 9.486566 5.621800 48 H 3.441266 5.711512 5.416658 10.265121 6.547679 21 22 23 24 25 21 C 0.000000 22 C 1.385699 0.000000 23 C 2.407410 1.399958 0.000000 24 C 2.790771 2.428341 1.399421 0.000000 25 C 2.415436 2.790003 2.406904 1.386137 0.000000 26 C 8.016984 9.054171 9.008518 7.915133 6.712570 27 C 8.695985 9.600714 9.356460 8.149183 7.071512 28 C 10.078736 10.984137 10.718148 9.491357 8.437655 29 C 10.831134 11.835207 11.696523 10.526846 9.393008 30 C 10.301595 11.404714 11.428408 10.354205 9.132497 31 C 8.943692 10.070534 10.153534 9.129687 7.876224 32 H 7.981484 8.410698 8.119234 7.358274 6.873679 33 H 9.054848 10.010618 10.066602 9.179049 8.133637 34 H 5.115511 6.000498 5.834099 4.720249 3.538783 35 H 6.790536 8.059009 8.383596 7.534940 6.162931 36 H 2.942909 4.262196 5.271650 5.281738 4.281125 37 H 1.084230 2.133100 3.385330 3.874787 3.403061 38 H 2.146364 1.083778 2.158731 3.410322 3.873760 39 H 3.874693 3.410476 2.158238 1.083927 2.147395 40 H 3.396917 3.873506 3.389876 2.141711 1.083521 41 H 8.261300 9.052170 8.675527 7.413669 6.436305 42 H 11.909620 12.903018 12.736954 11.547829 10.435458 43 H 11.026618 12.181234 12.288714 11.262022 10.008421 44 H 6.992991 8.142221 8.457521 7.704876 6.483039 45 H 5.343597 6.426001 6.712168 6.007293 4.836838 46 H 6.472746 7.463624 7.338054 6.182120 4.948683 47 H 6.822941 7.984833 8.133756 7.166691 5.848242 48 H 7.851112 8.956487 8.952107 7.842313 6.558317 26 27 28 29 30 26 C 0.000000 27 C 1.393897 0.000000 28 C 2.405676 1.385098 0.000000 29 C 2.825685 2.429129 1.384957 0.000000 30 C 2.443298 2.785962 2.380328 1.390313 0.000000 31 C 1.394835 2.378806 2.720004 2.394200 1.384497 32 H 5.558015 5.506114 6.279418 7.032376 7.073304 33 H 3.050301 3.560225 3.931934 3.898185 3.426253 34 H 3.195314 3.605406 4.989652 5.874893 5.634301 35 H 2.757919 4.033861 4.993765 5.056637 4.106785 36 H 7.304576 8.322336 9.609751 10.036711 9.216241 37 H 8.316278 9.135522 10.503190 11.140866 10.487149 38 H 10.025546 10.617761 12.001803 12.821735 12.344623 39 H 8.141303 8.191204 9.481346 10.610062 10.578867 40 H 5.908079 6.150331 7.495600 8.501848 8.333955 41 H 2.146757 1.081708 2.145406 3.402789 3.867554 42 H 3.908700 3.405454 2.148435 1.083184 2.161748 43 H 3.410549 3.868797 3.376619 2.161619 1.083312 44 H 2.754904 4.001709 4.935816 4.990514 4.054975 45 H 3.459942 4.472938 5.692295 6.120420 5.425319 46 H 3.341396 3.675416 4.770986 5.486695 5.267616 47 H 4.010920 4.731580 5.657699 5.991971 5.438920 48 H 2.670234 3.191127 3.946328 4.275214 3.894140 31 32 33 34 35 31 C 0.000000 32 H 6.382507 0.000000 33 H 2.962795 4.162725 0.000000 34 H 4.434776 5.029446 4.943392 0.000000 35 H 2.833218 7.126351 4.718722 3.490376 0.000000 36 H 7.854063 8.871339 8.555811 5.256294 5.209634 37 H 9.107808 8.450700 9.231932 5.649191 6.802826 38 H 10.995960 9.164031 10.844178 7.022764 8.924496 39 H 9.430115 7.393506 9.454908 5.000751 8.072933 40 H 7.135500 6.510124 7.559134 2.756365 5.626995 41 H 3.367301 5.186046 4.154592 3.165053 4.512726 42 H 3.386700 7.790421 4.659941 6.928314 6.063807 43 H 2.136135 7.856858 3.930995 6.556848 4.584358 44 H 2.814694 5.161224 2.697713 3.636993 2.564915 45 H 4.106823 4.605392 3.796771 2.543119 3.071771 46 H 4.279290 7.396790 6.189331 2.646922 3.061093 47 H 4.447787 8.588688 6.758254 3.889337 2.507700 48 H 3.097410 7.832148 5.642875 3.737155 2.473453 36 37 38 39 40 36 H 0.000000 37 H 2.337956 0.000000 38 H 4.726660 2.456185 0.000000 39 H 6.291577 4.958681 4.305864 0.000000 40 H 4.747570 4.299595 4.957272 2.470656 0.000000 41 H 8.225859 8.812611 10.092500 7.352539 5.467738 42 H 11.099842 12.223961 13.893955 11.590831 9.524770 43 H 9.727078 11.128126 13.088590 11.539413 9.252610 44 H 5.997379 7.001391 8.939161 8.226771 6.065409 45 H 4.859793 5.458428 7.240831 6.576541 4.542656 46 H 5.809025 6.905874 8.488723 6.406235 4.065729 47 H 5.378993 7.006900 8.915569 7.581772 5.182998 48 H 6.706871 8.128852 9.945029 8.106248 5.719736 41 42 43 44 45 41 H 0.000000 42 H 4.288103 0.000000 43 H 4.950480 2.517022 0.000000 44 H 4.489632 5.987323 4.530672 0.000000 45 H 4.548009 7.175563 6.079464 1.770882 0.000000 46 H 3.501771 6.446622 6.107470 4.767994 4.413637 47 H 4.890201 6.911402 6.027532 4.906359 4.853039 48 H 3.536689 5.176552 4.600793 4.427256 4.755596 46 47 48 46 H 0.000000 47 H 1.775680 0.000000 48 H 1.775225 1.770468 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321391 0.0728522 0.0654064 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.1126280930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.0702048474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.013533 0.001247 0.005325 Rot= 1.000000 0.000236 -0.000217 0.000151 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3662 3557. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3663 3567. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99674651 A.U. after 11 cycles NFock= 11 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 -0.000273184 0.000118720 -0.000155232 2 9 -0.000738974 -0.000261657 0.000163145 3 9 -0.000849306 0.000284181 0.000426183 4 8 -0.001556764 -0.000549875 0.001077272 5 7 -0.000892130 -0.001214446 0.000316040 6 7 -0.000059495 0.000162028 -0.000208225 7 7 -0.000777407 -0.000550412 0.000125066 8 7 0.000027765 0.000197355 -0.000553685 9 7 -0.000586698 0.000218519 -0.000239585 10 6 0.000243304 0.000200373 -0.000120882 11 6 0.000805938 0.000815836 0.000122403 12 6 0.000796558 0.000240967 0.000271656 13 6 0.000384308 0.000017465 0.000308033 14 6 0.000580410 0.000166666 0.000060094 15 6 0.000014135 -0.000006325 0.000085097 16 6 0.000414484 -0.000283256 0.000085069 17 6 -0.000035362 0.000175592 0.000150909 18 6 0.000256664 -0.000144478 -0.000306720 19 6 0.000945639 -0.000355820 0.000304343 20 6 0.000141430 -0.000021586 0.000051297 21 6 0.000291030 -0.000203651 -0.000335818 22 6 0.000041800 0.000031022 -0.000623765 23 6 -0.000070817 -0.000038390 0.000257750 24 6 -0.000592151 0.000209071 0.000268156 25 6 -0.000208939 0.000054301 0.000143692 26 6 0.000142345 0.000010717 -0.000303680 27 6 -0.000169568 -0.000221917 -0.000067464 28 6 0.000849388 -0.000247584 -0.000629717 29 6 0.000025909 -0.000006824 0.000028622 30 6 0.000045241 -0.000073875 0.000095168 31 6 0.000391092 0.000018951 -0.000242543 32 1 -0.000006360 0.000014533 -0.000016787 33 1 0.000050743 -0.000046855 -0.000199446 34 1 0.000369261 0.000563405 -0.000413939 35 1 -0.000226800 0.000535466 -0.000299849 36 1 0.000060032 -0.000017293 -0.000004812 37 1 -0.000103253 0.000141999 -0.000051936 38 1 0.000182391 -0.000077870 0.000065999 39 1 0.000060432 -0.000020062 0.000154248 40 1 -0.000119169 0.000120228 -0.000050467 41 1 -0.000046285 0.000158262 0.000063098 42 1 0.000099249 -0.000057071 0.000025754 43 1 -0.000096951 0.000012625 0.000059949 44 1 -0.000004907 -0.000038979 -0.000154908 45 1 0.000115459 -0.000045977 0.000249560 46 1 0.000020486 0.000105617 -0.000014299 47 1 -0.000060503 -0.000126598 0.000022769 48 1 0.000119527 0.000036907 0.000012387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556764 RMS 0.000358784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001289943 RMS 0.000267336 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= -1.63D-04 DEPred=-2.06D-04 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.5227D-01 4.7459D-01 Trust test= 7.88D-01 RLast= 1.58D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00299 0.00614 0.00715 0.00812 Eigenvalues --- 0.01087 0.01105 0.01295 0.01499 0.01606 Eigenvalues --- 0.01664 0.01703 0.01797 0.01801 0.01967 Eigenvalues --- 0.02053 0.02107 0.02117 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02209 0.02218 Eigenvalues --- 0.02220 0.02227 0.02243 0.02252 0.02260 Eigenvalues --- 0.02262 0.02272 0.02279 0.02378 0.02466 Eigenvalues --- 0.02525 0.02559 0.03007 0.04242 0.04477 Eigenvalues --- 0.05064 0.05375 0.05461 0.05588 0.05621 Eigenvalues --- 0.05890 0.06669 0.07824 0.09497 0.12604 Eigenvalues --- 0.15638 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16051 0.16347 0.17304 Eigenvalues --- 0.17390 0.18969 0.20845 0.21977 0.22051 Eigenvalues --- 0.22475 0.22719 0.23064 0.23503 0.23704 Eigenvalues --- 0.23845 0.24144 0.24614 0.24900 0.24993 Eigenvalues --- 0.24997 0.25000 0.25000 0.25022 0.25552 Eigenvalues --- 0.26126 0.27040 0.27916 0.28938 0.29486 Eigenvalues --- 0.30786 0.31056 0.32970 0.34492 0.34544 Eigenvalues --- 0.34621 0.34637 0.34782 0.34946 0.35172 Eigenvalues --- 0.35407 0.35490 0.35504 0.35557 0.35569 Eigenvalues --- 0.35609 0.35761 0.35877 0.35937 0.36042 Eigenvalues --- 0.37653 0.39942 0.40178 0.41994 0.42600 Eigenvalues --- 0.43249 0.43259 0.45270 0.45836 0.46157 Eigenvalues --- 0.46808 0.46898 0.46970 0.47152 0.47535 Eigenvalues --- 0.47929 0.48062 0.48242 0.49915 0.51924 Eigenvalues --- 0.53379 0.53657 0.54044 0.56637 0.59417 Eigenvalues --- 0.62733 0.64428 1.28467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.67313959D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.45998 0.17689 0.10000 0.13425 0.12889 Iteration 1 RMS(Cart)= 0.01886364 RMS(Int)= 0.00008369 Iteration 2 RMS(Cart)= 0.00014090 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27543 0.00002 0.00166 -0.00168 -0.00002 3.27540 R2 3.24578 0.00020 0.00040 0.00021 0.00061 3.24639 R3 2.55865 0.00061 0.00085 -0.00003 0.00082 2.55947 R4 2.54371 -0.00098 -0.00210 0.00077 -0.00132 2.54239 R5 2.65665 -0.00084 -0.00200 0.00075 -0.00124 2.65540 R6 1.84221 -0.00069 -0.00164 0.00090 -0.00074 1.84147 R7 2.55584 -0.00006 0.00025 -0.00072 -0.00047 2.55537 R8 2.53888 0.00048 0.00108 -0.00014 0.00094 2.53982 R9 2.73831 -0.00087 -0.00161 -0.00030 -0.00191 2.73640 R10 2.49443 0.00005 -0.00020 0.00022 0.00002 2.49444 R11 2.56948 -0.00027 0.00000 -0.00036 -0.00036 2.56911 R12 2.49888 -0.00074 -0.00101 -0.00048 -0.00149 2.49740 R13 2.46265 -0.00054 -0.00075 0.00021 -0.00054 2.46211 R14 2.60780 -0.00033 -0.00009 -0.00049 -0.00058 2.60722 R15 2.19228 -0.00064 -0.00022 -0.00017 -0.00039 2.19189 R16 2.04254 -0.00001 0.00002 -0.00021 -0.00020 2.04234 R17 2.04154 0.00009 0.00014 0.00006 0.00020 2.04173 R18 2.93638 -0.00013 0.00033 -0.00109 -0.00077 2.93561 R19 2.05997 0.00001 0.00011 0.00029 0.00040 2.06037 R20 2.05968 0.00024 0.00016 0.00048 0.00064 2.06032 R21 2.95695 -0.00129 -0.00043 -0.00190 -0.00234 2.95461 R22 2.88343 0.00021 0.00065 -0.00045 0.00020 2.88363 R23 2.90182 -0.00007 -0.00025 0.00029 0.00004 2.90186 R24 2.84817 -0.00086 -0.00035 -0.00136 -0.00170 2.84647 R25 2.06303 0.00055 0.00037 0.00044 0.00081 2.06384 R26 2.06377 -0.00004 -0.00013 0.00005 -0.00009 2.06368 R27 2.06400 0.00012 0.00002 0.00032 0.00034 2.06434 R28 2.06408 0.00000 0.00015 -0.00028 -0.00013 2.06394 R29 2.58110 0.00023 0.00002 0.00025 0.00027 2.58137 R30 2.04056 -0.00003 0.00000 -0.00011 -0.00011 2.04045 R31 2.78695 -0.00007 -0.00011 0.00000 -0.00011 2.78685 R32 2.71194 0.00034 0.00013 0.00060 0.00073 2.71268 R33 2.64680 -0.00042 -0.00019 -0.00061 -0.00080 2.64599 R34 2.64617 -0.00050 -0.00010 -0.00089 -0.00099 2.64517 R35 2.61859 0.00003 -0.00025 0.00039 0.00014 2.61873 R36 2.04890 0.00012 0.00017 0.00009 0.00026 2.04916 R37 2.64554 -0.00037 0.00004 -0.00083 -0.00079 2.64475 R38 2.04804 0.00004 0.00013 -0.00008 0.00005 2.04810 R39 2.64452 -0.00030 -0.00012 -0.00046 -0.00058 2.64395 R40 2.61942 0.00008 -0.00024 0.00048 0.00025 2.61967 R41 2.04833 0.00000 0.00014 -0.00018 -0.00004 2.04828 R42 2.04756 0.00003 0.00003 0.00005 0.00008 2.04764 R43 2.63408 -0.00006 0.00004 -0.00029 -0.00025 2.63383 R44 2.63586 -0.00001 -0.00018 0.00029 0.00011 2.63597 R45 2.61746 0.00011 0.00037 -0.00029 0.00008 2.61754 R46 2.04413 -0.00010 -0.00007 -0.00004 -0.00011 2.04402 R47 2.61719 -0.00008 0.00034 -0.00050 -0.00016 2.61703 R48 2.62731 0.00010 -0.00015 0.00035 0.00020 2.62751 R49 2.04692 -0.00003 0.00006 -0.00014 -0.00008 2.04684 R50 2.61632 -0.00014 -0.00012 -0.00010 -0.00022 2.61610 R51 2.04716 0.00005 0.00005 0.00007 0.00012 2.04728 A1 1.56386 -0.00042 -0.00030 -0.00071 -0.00101 1.56285 A2 1.85836 0.00020 0.00084 0.00215 0.00299 1.86135 A3 1.91355 -0.00026 -0.00116 0.00149 0.00033 1.91388 A4 2.11208 0.00015 -0.00137 0.00112 -0.00024 2.11184 A5 2.25547 0.00011 0.00232 -0.00237 -0.00004 2.25542 A6 1.78768 0.00009 0.00155 -0.00277 -0.00122 1.78645 A7 1.78466 0.00031 0.00146 -0.00203 -0.00057 1.78410 A8 1.95772 -0.00017 -0.00015 -0.00009 -0.00024 1.95748 A9 2.00979 -0.00015 -0.00165 0.00295 0.00129 2.01108 A10 2.12232 0.00010 0.00100 -0.00161 -0.00061 2.12171 A11 2.15105 0.00006 0.00065 -0.00133 -0.00068 2.15037 A12 1.92907 0.00001 -0.00020 0.00037 0.00016 1.92923 A13 2.14429 0.00006 -0.00054 0.00100 0.00046 2.14475 A14 2.20975 -0.00007 0.00075 -0.00135 -0.00059 2.20916 A15 1.95498 -0.00007 -0.00087 0.00090 0.00003 1.95501 A16 1.90014 0.00010 0.00251 -0.00257 -0.00006 1.90008 A17 1.86002 -0.00008 -0.00092 0.00045 -0.00047 1.85954 A18 1.93358 -0.00010 -0.00110 0.00004 -0.00106 1.93252 A19 1.91661 0.00009 0.00047 0.00001 0.00047 1.91709 A20 1.89625 0.00006 -0.00004 0.00119 0.00115 1.89740 A21 1.91310 -0.00044 0.00097 -0.00164 -0.00067 1.91243 A22 1.93139 -0.00014 -0.00186 0.00026 -0.00160 1.92979 A23 1.86802 0.00053 0.00060 0.00105 0.00165 1.86967 A24 1.91488 0.00031 0.00036 -0.00074 -0.00038 1.91450 A25 1.90751 0.00045 0.00010 0.00156 0.00166 1.90916 A26 1.92831 -0.00071 -0.00014 -0.00044 -0.00058 1.92773 A27 1.94533 0.00027 -0.00138 0.00135 -0.00002 1.94530 A28 1.93031 -0.00070 -0.00177 -0.00218 -0.00395 1.92635 A29 1.88411 0.00001 0.00080 -0.00027 0.00053 1.88464 A30 1.91524 0.00006 0.00085 -0.00208 -0.00122 1.91402 A31 1.90038 -0.00007 0.00068 0.00145 0.00213 1.90252 A32 1.88705 0.00046 0.00090 0.00186 0.00275 1.88981 A33 1.92446 -0.00012 -0.00107 0.00018 -0.00089 1.92357 A34 1.92404 0.00013 0.00074 0.00021 0.00095 1.92499 A35 1.92882 -0.00006 -0.00024 0.00022 -0.00002 1.92880 A36 1.89830 0.00001 0.00056 -0.00048 0.00008 1.89838 A37 1.89754 0.00000 -0.00040 -0.00027 -0.00066 1.89687 A38 1.88992 0.00004 0.00043 0.00011 0.00054 1.89046 A39 1.98420 0.00053 0.00008 0.00095 0.00104 1.98524 A40 2.14420 0.00064 -0.00123 0.00235 0.00112 2.14533 A41 2.15458 -0.00117 0.00117 -0.00325 -0.00207 2.15251 A42 1.92596 0.00006 -0.00025 0.00076 0.00052 1.92648 A43 2.10944 0.00002 0.00099 -0.00096 0.00003 2.10947 A44 2.24761 -0.00009 -0.00079 0.00023 -0.00055 2.24706 A45 1.99289 0.00000 0.00062 -0.00092 -0.00029 1.99260 A46 2.08204 -0.00001 -0.00032 0.00032 0.00000 2.08204 A47 2.20820 0.00001 -0.00030 0.00060 0.00030 2.20849 A48 2.11287 0.00008 0.00027 0.00013 0.00040 2.11327 A49 2.09043 0.00006 -0.00021 0.00039 0.00018 2.09061 A50 2.07988 -0.00013 -0.00006 -0.00052 -0.00058 2.07930 A51 2.10598 0.00009 0.00002 0.00035 0.00037 2.10635 A52 2.10103 -0.00017 -0.00038 -0.00043 -0.00082 2.10022 A53 2.07604 0.00007 0.00035 0.00008 0.00043 2.07647 A54 2.08717 0.00020 0.00033 0.00039 0.00071 2.08788 A55 2.09838 0.00011 0.00047 0.00029 0.00076 2.09914 A56 2.09760 -0.00031 -0.00080 -0.00068 -0.00148 2.09612 A57 2.09120 0.00024 0.00016 0.00051 0.00067 2.09188 A58 2.09184 0.00019 0.00049 0.00036 0.00086 2.09270 A59 2.10013 -0.00043 -0.00065 -0.00088 -0.00153 2.09861 A60 2.08657 0.00030 0.00055 0.00060 0.00115 2.08772 A61 2.09738 -0.00032 -0.00078 -0.00070 -0.00148 2.09590 A62 2.09923 0.00002 0.00023 0.00010 0.00033 2.09956 A63 2.10660 -0.00003 -0.00020 0.00007 -0.00013 2.10647 A64 2.08616 -0.00015 -0.00057 -0.00028 -0.00086 2.08530 A65 2.09041 0.00018 0.00078 0.00021 0.00099 2.09140 A66 2.09906 0.00034 0.00040 -0.00053 -0.00012 2.09894 A67 2.14022 -0.00041 -0.00043 0.00024 -0.00019 2.14004 A68 2.04344 0.00008 0.00005 0.00030 0.00036 2.04380 A69 2.09294 -0.00003 0.00028 -0.00034 -0.00006 2.09289 A70 2.08970 -0.00006 -0.00065 0.00026 -0.00039 2.08931 A71 2.10053 0.00008 0.00035 0.00009 0.00044 2.10098 A72 2.06802 0.00017 0.00083 -0.00032 0.00051 2.06853 A73 2.07631 -0.00011 -0.00001 -0.00030 -0.00031 2.07600 A74 2.13885 -0.00006 -0.00083 0.00063 -0.00020 2.13865 A75 2.06153 0.00005 0.00063 -0.00044 0.00019 2.06172 A76 2.10374 -0.00014 -0.00118 0.00050 -0.00067 2.10307 A77 2.11792 0.00009 0.00055 -0.00006 0.00048 2.11840 A78 2.08170 0.00000 -0.00021 0.00025 0.00004 2.08174 A79 2.11752 0.00010 0.00061 -0.00014 0.00047 2.11799 A80 2.08397 -0.00010 -0.00040 -0.00012 -0.00051 2.08345 A81 2.08345 -0.00001 0.00007 0.00038 0.00045 2.08390 A82 2.05174 0.00005 -0.00012 0.00005 -0.00007 2.05167 A83 2.14791 -0.00003 0.00007 -0.00040 -0.00033 2.14758 A84 3.14668 -0.00044 -0.00347 -0.00528 -0.00876 3.13792 A85 3.13983 0.00013 0.00200 -0.00147 0.00053 3.14036 D1 -0.00005 0.00005 0.00125 -0.00401 -0.00276 -0.00281 D2 3.12088 0.00008 0.00419 -0.00142 0.00279 3.12367 D3 0.00929 -0.00007 -0.00159 0.00304 0.00145 0.01073 D4 -3.11435 0.00000 0.00042 0.00125 0.00166 -3.11269 D5 1.27325 -0.00042 -0.02172 0.01335 -0.00837 1.26488 D6 -0.84100 -0.00043 -0.02161 0.01518 -0.00642 -0.84742 D7 -2.94309 0.00018 -0.02073 0.01492 -0.00582 -2.94891 D8 0.00580 -0.00002 -0.00002 0.00034 0.00031 0.00612 D9 3.08412 0.00001 -0.00280 0.00384 0.00102 3.08514 D10 -0.00709 0.00003 -0.00003 0.00010 0.00008 -0.00702 D11 -3.13612 -0.00008 -0.00186 -0.00114 -0.00300 -3.13912 D12 -3.07866 -0.00001 0.00326 -0.00395 -0.00070 -3.07936 D13 0.07549 -0.00012 0.00143 -0.00520 -0.00377 0.07171 D14 -1.58201 -0.00005 -0.00793 0.00649 -0.00144 -1.58345 D15 2.55673 0.00005 -0.00771 0.00764 -0.00007 2.55666 D16 0.51441 -0.00003 -0.00844 0.00730 -0.00114 0.51327 D17 1.48262 -0.00003 -0.01150 0.01094 -0.00057 1.48206 D18 -0.66182 0.00008 -0.01129 0.01209 0.00080 -0.66102 D19 -2.70414 0.00000 -0.01202 0.01176 -0.00027 -2.70441 D20 -0.00285 0.00000 0.00007 -0.00069 -0.00062 -0.00348 D21 3.13187 0.00000 -0.00034 0.00052 0.00019 3.13205 D22 -0.00119 0.00002 -0.00010 0.00076 0.00067 -0.00052 D23 -3.13579 0.00001 0.00032 -0.00047 -0.00015 -3.13594 D24 0.00491 -0.00003 0.00007 -0.00050 -0.00042 0.00448 D25 3.13336 0.00010 0.00198 0.00083 0.00280 3.13616 D26 -0.00922 -0.00001 -0.00054 0.00380 0.00326 -0.00595 D27 -3.13001 -0.00007 -0.00349 0.00112 -0.00235 -3.13236 D28 0.01684 -0.00005 -0.00073 -0.00141 -0.00214 0.01470 D29 -3.13535 -0.00002 -0.00052 -0.00147 -0.00199 -3.13734 D30 0.95111 0.00026 -0.00059 -0.00260 -0.00318 0.94792 D31 3.07529 0.00001 -0.00204 -0.00380 -0.00584 3.06945 D32 -1.09109 -0.00039 -0.00193 -0.00382 -0.00575 -1.09683 D33 3.07649 0.00027 0.00125 -0.00524 -0.00399 3.07250 D34 -1.08251 0.00001 -0.00020 -0.00644 -0.00665 -1.08916 D35 1.03430 -0.00038 -0.00009 -0.00646 -0.00655 1.02774 D36 -1.11198 0.00034 0.00080 -0.00373 -0.00292 -1.11490 D37 1.01220 0.00009 -0.00065 -0.00493 -0.00558 1.00662 D38 3.12901 -0.00030 -0.00054 -0.00495 -0.00549 3.12353 D39 -1.04173 -0.00022 -0.00177 -0.00244 -0.00420 -1.04593 D40 1.09398 -0.00046 -0.00285 -0.00569 -0.00855 1.08543 D41 -3.12796 -0.00030 -0.00230 -0.00485 -0.00715 -3.13510 D42 3.12827 0.00021 -0.00201 -0.00007 -0.00209 3.12618 D43 -1.01921 -0.00002 -0.00310 -0.00333 -0.00643 -1.02563 D44 1.04204 0.00013 -0.00255 -0.00248 -0.00503 1.03701 D45 1.02402 -0.00010 -0.00228 -0.00125 -0.00353 1.02050 D46 -3.12345 -0.00033 -0.00337 -0.00450 -0.00787 -3.13132 D47 -1.06220 -0.00018 -0.00281 -0.00366 -0.00647 -1.06867 D48 -0.01106 -0.00031 -0.01396 -0.00536 -0.01932 -0.03038 D49 -3.11896 -0.00049 -0.01532 -0.00570 -0.02102 -3.13999 D50 2.05942 -0.00029 -0.01241 -0.00588 -0.01829 2.04113 D51 -1.04848 -0.00047 -0.01377 -0.00622 -0.01999 -1.06847 D52 -2.11511 -0.00007 -0.01199 -0.00607 -0.01806 -2.13318 D53 1.06016 -0.00025 -0.01335 -0.00641 -0.01976 1.04040 D54 1.01383 -0.00031 -0.00177 -0.00472 -0.00649 1.00734 D55 3.11007 -0.00029 -0.00128 -0.00507 -0.00635 3.10371 D56 -1.08452 -0.00020 -0.00043 -0.00465 -0.00508 -1.08960 D57 -1.13052 0.00036 0.00082 -0.00141 -0.00060 -1.13113 D58 0.96571 0.00038 0.00130 -0.00176 -0.00046 0.96525 D59 3.05431 0.00047 0.00216 -0.00135 0.00081 3.05512 D60 3.09038 -0.00019 -0.00118 -0.00331 -0.00449 3.08590 D61 -1.09657 -0.00017 -0.00069 -0.00366 -0.00435 -1.10091 D62 0.99203 -0.00007 0.00017 -0.00324 -0.00308 0.98896 D63 2.38620 -0.00010 -0.00160 -0.00307 -0.00468 2.38152 D64 -0.77807 -0.00003 0.00162 -0.00017 0.00144 -0.77663 D65 -1.74377 -0.00019 -0.00394 -0.00426 -0.00820 -1.75198 D66 1.37514 -0.00013 -0.00072 -0.00136 -0.00208 1.37306 D67 0.32675 0.00002 -0.00210 -0.00261 -0.00471 0.32205 D68 -2.83752 0.00009 0.00112 0.00029 0.00141 -2.83611 D69 -0.01654 0.00008 0.00165 -0.00162 0.00003 -0.01651 D70 3.13655 0.00005 0.00142 -0.00155 -0.00013 3.13642 D71 3.10528 0.00001 -0.00053 0.00033 -0.00020 3.10508 D72 -0.02481 -0.00002 -0.00076 0.00040 -0.00036 -0.02517 D73 2.82884 0.00000 -0.00186 0.00257 0.00072 2.82956 D74 -0.31026 -0.00001 -0.00222 0.00260 0.00038 -0.30988 D75 -0.32478 0.00003 -0.00161 0.00249 0.00088 -0.32390 D76 2.81930 0.00002 -0.00198 0.00252 0.00054 2.81985 D77 3.13351 -0.00002 -0.00110 0.00038 -0.00072 3.13279 D78 -0.02541 -0.00005 -0.00169 -0.00008 -0.00177 -0.02718 D79 -0.01056 -0.00001 -0.00074 0.00036 -0.00038 -0.01094 D80 3.11370 -0.00004 -0.00132 -0.00010 -0.00143 3.11228 D81 -3.13719 0.00002 0.00102 -0.00017 0.00086 -3.13634 D82 -0.00278 0.00004 0.00138 0.00006 0.00145 -0.00133 D83 0.00684 0.00002 0.00067 -0.00014 0.00052 0.00736 D84 3.14126 0.00003 0.00103 0.00008 0.00111 -3.14082 D85 0.00730 0.00000 0.00018 -0.00033 -0.00014 0.00716 D86 3.13945 -0.00001 0.00001 -0.00041 -0.00040 3.13906 D87 -3.11721 0.00003 0.00077 0.00014 0.00090 -3.11631 D88 0.01494 0.00002 0.00060 0.00005 0.00065 0.01559 D89 3.13719 0.00001 0.00067 -0.00020 0.00046 3.13766 D90 -0.00026 0.00001 0.00046 0.00008 0.00054 0.00028 D91 0.00504 0.00001 0.00082 -0.00012 0.00070 0.00574 D92 -3.13241 0.00002 0.00062 0.00016 0.00078 -3.13164 D93 -3.14085 0.00000 -0.00074 0.00041 -0.00032 -3.14117 D94 0.00436 -0.00002 -0.00089 0.00007 -0.00082 0.00355 D95 -0.00340 -0.00001 -0.00053 0.00013 -0.00040 -0.00380 D96 -3.14137 -0.00002 -0.00069 -0.00021 -0.00090 3.14092 D97 0.00005 0.00000 -0.00004 -0.00010 -0.00013 -0.00008 D98 -3.13434 -0.00002 -0.00039 -0.00033 -0.00072 -3.13506 D99 3.13802 0.00001 0.00012 0.00024 0.00036 3.13838 D100 0.00362 -0.00001 -0.00024 0.00001 -0.00022 0.00340 D101 -3.10880 -0.00003 0.00012 -0.00074 -0.00061 -3.10941 D102 0.03054 -0.00014 -0.00202 -0.00079 -0.00280 0.02774 D103 0.00093 0.00012 0.00140 -0.00042 0.00098 0.00191 D104 3.14027 0.00002 -0.00074 -0.00046 -0.00120 3.13907 D105 -0.01933 -0.00023 -0.00225 -0.00136 -0.00361 -0.02293 D106 3.10771 0.00008 -0.00055 0.00171 0.00116 3.10888 D107 -3.12824 -0.00040 -0.00357 -0.00168 -0.00525 -3.13349 D108 -0.00120 -0.00010 -0.00187 0.00140 -0.00048 -0.00168 D109 3.13919 -0.00004 -0.00023 0.00014 -0.00008 3.13910 D110 -0.00030 -0.00005 0.00006 -0.00071 -0.00065 -0.00094 D111 -0.00014 0.00006 0.00193 0.00019 0.00212 0.00197 D112 -3.13963 0.00005 0.00222 -0.00066 0.00156 -3.13807 D113 -3.13961 -0.00006 -0.00085 0.00003 -0.00082 -3.14043 D114 0.00067 0.00001 -0.00016 0.00001 -0.00015 0.00052 D115 -0.00013 -0.00005 -0.00113 0.00088 -0.00025 -0.00039 D116 3.14015 0.00003 -0.00045 0.00086 0.00041 3.14056 D117 -0.00010 0.00007 0.00068 0.00008 0.00076 0.00066 D118 3.13926 0.00014 0.00146 0.00034 0.00180 3.14106 D119 -3.14037 0.00000 0.00000 0.00010 0.00009 -3.14028 D120 -0.00101 0.00006 0.00077 0.00036 0.00113 0.00012 D121 3.12809 0.00030 0.00250 0.00178 0.00428 3.13237 D122 0.00080 0.00000 0.00083 -0.00124 -0.00041 0.00039 D123 -0.01132 0.00024 0.00174 0.00153 0.00327 -0.00806 D124 -3.13861 -0.00006 0.00008 -0.00150 -0.00142 -3.14004 Item Value Threshold Converged? Maximum Force 0.001290 0.000002 NO RMS Force 0.000267 0.000001 NO Maximum Displacement 0.085306 0.000006 NO RMS Displacement 0.018877 0.000004 NO Predicted change in Energy=-5.133105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998182 7.914730 6.672726 2 9 0 -2.009525 10.812749 2.832162 3 9 0 2.412247 9.467419 0.001648 4 8 0 1.068545 8.391950 4.470917 5 7 0 1.120929 11.164010 5.090403 6 7 0 2.149610 10.894295 5.925647 7 7 0 2.714233 12.534954 4.473124 8 7 0 -0.511524 7.365244 6.485467 9 7 0 3.797917 4.303908 11.981268 10 6 0 3.075271 11.741779 5.516585 11 6 0 1.477325 12.136056 4.233380 12 6 0 -0.105522 10.396160 5.145531 13 6 0 -0.068088 9.169864 4.192626 14 6 0 -1.370383 8.323416 4.371856 15 6 0 -1.385584 7.109954 3.430927 16 6 0 -1.502257 7.859936 5.798984 17 6 0 -2.212647 7.221195 8.034040 18 6 0 -0.891518 7.005355 7.762029 19 6 0 3.005855 4.760236 11.267287 20 6 0 0.111234 6.431494 8.678554 21 6 0 -0.109456 6.395820 10.060793 22 6 0 0.833925 5.845223 10.913577 23 6 0 2.023128 5.327334 10.387931 24 6 0 2.259506 5.365003 9.009443 25 6 0 1.306643 5.914458 8.165706 26 6 0 0.059848 9.652567 2.750696 27 6 0 1.185925 9.324847 1.997618 28 6 0 1.312440 9.798628 0.702188 29 6 0 0.353036 10.598969 0.104806 30 6 0 -0.776069 10.931984 0.844729 31 6 0 -0.901034 10.458046 2.139439 32 1 0 4.044630 11.793490 5.991678 33 1 0 0.813259 12.519639 3.472310 34 1 0 0.899450 7.944290 5.319792 35 1 0 -2.223678 8.964283 4.139615 36 1 0 -2.761746 6.999398 8.936909 37 1 0 -1.016505 6.815426 10.481561 38 1 0 0.657234 5.823222 11.982658 39 1 0 3.181659 4.963761 8.605107 40 1 0 1.483518 5.939884 7.096980 41 1 0 1.958678 8.704375 2.431017 42 1 0 0.486260 10.952000 -0.910486 43 1 0 -1.558730 11.555216 0.429133 44 1 0 -0.942413 11.050361 4.899780 45 1 0 -0.215341 10.060144 6.176903 46 1 0 -0.508457 6.484019 3.608218 47 1 0 -2.284058 6.511670 3.598685 48 1 0 -1.378951 7.434245 2.388010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911812 0.000000 3 F 8.728509 5.419758 0.000000 4 O 4.649082 4.245032 4.789210 0.000000 5 N 5.479840 3.875923 5.517367 2.840920 0.000000 6 N 5.994639 5.184082 6.099075 3.089769 1.352244 7 N 7.669186 5.288916 5.430936 4.457890 2.190694 8 N 2.553521 5.241749 7.416703 2.758469 4.363683 9 N 9.349097 12.641106 13.118431 8.975909 10.085202 10 C 7.271162 5.824464 6.002237 4.042490 2.082043 11 C 6.618170 3.984053 5.089523 3.773838 1.344016 12 C 4.105764 3.024971 5.801832 2.418759 1.448038 13 C 4.038776 2.884287 4.879025 1.405180 2.489253 14 C 2.847939 2.995987 5.892007 2.441900 3.846026 15 C 3.709097 3.802435 5.633925 2.957675 5.046963 16 C 1.733269 4.216451 7.177495 2.942077 4.277861 17 C 1.717914 6.324559 9.537005 4.983245 5.943359 18 C 2.539996 6.328490 8.786360 4.073807 5.336847 19 C 8.192025 11.529887 12.223934 7.945638 9.094788 20 C 3.986452 7.607451 9.476297 4.739625 6.024203 21 C 4.704341 8.681742 10.815734 6.051358 6.996733 22 C 6.078875 9.903070 11.605240 6.931720 7.891846 23 C 6.760985 10.170630 11.187787 6.731579 7.933760 24 C 6.293221 9.276926 9.899167 5.583816 7.091101 25 C 4.976102 7.964730 8.972053 4.454899 6.086853 26 C 5.268202 2.373808 3.622888 2.359192 2.980702 27 C 6.430538 3.622321 2.346931 2.645994 3.598898 28 C 7.601174 4.074392 1.345374 4.030080 4.599714 29 C 7.846871 3.614673 2.351892 4.944271 5.075934 30 C 6.928720 2.342118 3.608475 4.796208 4.655983 31 C 5.605103 1.354412 4.065626 3.685618 3.646218 32 H 8.069065 6.899071 6.629912 4.768676 3.123550 33 H 6.780482 3.360264 4.890634 4.254434 2.133217 34 H 4.125875 4.783148 5.735079 0.974465 3.235471 35 H 2.849223 2.274230 6.234398 3.357984 4.114510 36 H 2.453621 7.237086 10.616035 6.046107 6.871300 37 H 4.432013 8.687807 11.340987 6.554442 7.248683 38 H 6.777304 10.758186 12.645348 7.949452 8.731678 39 H 7.115669 9.720388 9.741377 5.771417 7.419087 40 H 4.915856 7.357638 7.978081 3.616772 5.607969 41 H 6.571614 4.511407 2.586463 2.247474 3.718059 42 H 8.880960 4.500638 2.597189 5.987688 6.038080 43 H 7.369371 2.555195 4.506695 5.765835 5.390830 44 H 4.147494 2.338853 6.144195 3.360807 2.075242 45 H 3.548640 3.869471 6.737159 2.709543 2.045635 46 H 4.199628 4.646866 5.517112 2.621332 5.172435 47 H 3.453734 4.377465 6.612896 3.941597 5.955117 48 H 4.605602 3.465427 4.919522 3.353496 5.240560 6 7 8 9 10 6 N 0.000000 7 N 2.262826 0.000000 8 N 4.455248 6.417237 0.000000 9 N 9.100587 11.193602 7.625411 0.000000 10 C 1.320003 1.359517 5.740896 9.881107 0.000000 11 C 2.204020 1.321567 5.638090 11.258662 2.086984 12 C 2.437692 3.602443 3.338669 9.953877 3.473589 13 C 3.300789 4.375365 2.951340 9.964260 4.271805 14 C 4.627530 5.867827 2.474487 10.038473 5.723587 15 C 5.748258 6.879339 3.187377 10.385130 6.760400 16 C 4.749685 6.433699 1.302893 8.885822 6.008512 17 C 6.079989 8.074051 2.304918 7.760030 7.398333 18 C 5.267316 7.375283 1.379683 6.862259 6.573518 19 C 8.178812 10.329179 6.482578 1.159900 9.045293 20 C 5.625839 7.855792 2.463605 5.387595 6.854392 21 C 6.514530 8.768366 3.726177 4.830309 7.705296 22 C 7.218283 9.474571 4.871228 3.507259 8.301839 23 C 7.135757 9.349457 5.080035 2.595381 8.122938 24 C 6.332057 8.496656 4.248532 3.510610 7.316337 25 C 5.525146 7.710217 2.869445 4.833098 6.641051 26 C 3.998663 4.280266 4.416654 11.304193 4.594315 27 C 4.338349 4.332280 5.182872 11.476306 4.668439 28 C 5.402394 4.865436 6.534104 12.790121 5.482867 29 C 6.098941 5.329681 7.205364 13.876072 6.164733 30 C 5.863168 5.283651 6.679038 13.743189 6.108586 31 C 4.881814 4.778053 5.348374 12.522586 5.372531 32 H 2.098573 2.150751 6.372733 9.593222 1.080760 33 H 3.232095 2.148387 6.115714 12.198721 3.146558 34 H 3.260750 5.008441 1.919620 8.125808 4.381078 35 H 5.102990 6.102777 3.315331 10.930244 6.139169 36 H 6.954088 8.975194 3.347672 7.717705 8.261934 37 H 6.886060 9.095753 4.065228 5.633428 8.103245 38 H 8.039300 10.279673 5.827772 3.488869 9.093201 39 H 6.589072 8.637982 4.888721 3.494803 7.449283 40 H 5.134384 7.203765 2.527013 5.647046 6.220395 41 H 4.128516 4.406178 4.932924 10.674934 4.471391 42 H 7.035821 6.037621 8.280127 14.878223 6.973806 43 H 6.663353 5.964224 7.438528 14.653566 6.884108 44 H 3.261497 3.969523 4.034867 10.868893 4.123141 45 H 2.520304 4.196421 2.728630 9.106654 3.753937 46 H 5.646798 6.909964 3.009175 9.664664 6.642967 47 H 6.654289 7.875754 3.493419 10.589256 7.730122 48 H 6.077628 6.864335 4.188836 11.341498 6.941392 11 12 13 14 15 11 C 0.000000 12 C 2.522829 0.000000 13 C 3.344885 1.553458 0.000000 14 C 4.760760 2.548473 1.563512 0.000000 15 C 5.839681 3.921425 2.561096 1.535600 0.000000 16 C 5.441895 2.968214 2.520543 1.506286 2.486721 17 C 7.226117 4.781616 4.811747 3.916106 4.678147 18 C 6.662347 4.354470 4.254853 3.668770 4.360446 19 C 10.306064 8.883704 8.885087 8.910369 9.285174 20 C 7.359878 5.314867 5.258743 4.931755 5.498943 21 C 8.332282 6.337392 6.490949 6.137554 6.789228 22 C 9.198564 7.407020 7.552354 7.334476 7.906695 23 C 9.194296 7.596506 7.584196 7.528983 7.949652 24 C 8.322844 6.770207 6.564783 6.590562 6.888496 25 C 7.362105 5.585814 5.317229 5.230951 5.576328 26 C 3.221073 2.513069 1.525953 2.537787 3.002810 27 C 3.603670 3.567198 2.532711 3.629680 3.684125 28 C 4.237932 4.702229 3.805831 4.779147 4.685543 29 C 4.546623 5.065601 4.350857 5.133812 5.124364 30 C 4.243881 4.385617 3.848989 4.427015 4.654873 31 C 3.585652 3.110187 2.562965 3.124199 3.621111 32 H 3.130497 4.460073 5.199465 6.632314 7.614471 33 H 1.080439 2.855345 3.537884 4.815160 5.839633 34 H 4.368653 2.655561 1.925790 2.488868 3.079824 35 H 4.875075 2.747494 2.166021 1.092135 2.154803 36 H 8.153414 5.741782 5.871536 4.952638 5.676432 37 H 8.577183 6.490359 6.781857 6.302997 7.066429 38 H 10.028745 8.260742 8.509448 8.263565 8.885994 39 H 8.570797 7.230849 6.908122 7.066030 7.227586 40 H 6.825891 5.117773 4.612540 4.610019 4.800079 41 H 3.905975 3.806790 2.725386 3.872291 3.837459 42 H 5.370619 6.110197 5.433696 6.185443 6.092042 43 H 4.901765 5.069481 4.698489 5.101478 5.366666 44 H 2.734585 1.090302 2.191068 2.810354 4.228562 45 H 3.309352 1.090273 2.179825 2.758359 4.196841 46 H 6.023261 4.222621 2.783742 2.170124 1.092053 47 H 6.795921 4.714659 3.511308 2.171409 1.092402 48 H 5.802648 4.242462 2.826195 2.174015 1.092192 16 17 18 19 20 16 C 0.000000 17 C 2.430663 0.000000 18 C 2.226400 1.366001 0.000000 19 C 7.735215 6.613847 5.702360 0.000000 20 C 3.596627 2.537607 1.474736 4.227703 0.000000 21 C 4.716625 3.035191 2.503491 3.719667 1.400200 22 C 5.972929 4.412102 3.775621 2.453484 2.421017 23 C 6.316712 5.202817 4.266881 1.435486 2.792217 24 C 5.539187 4.939333 3.765069 2.453699 2.421149 25 C 4.156462 3.756368 2.486950 3.720128 1.399765 26 C 3.865974 6.244160 5.746850 10.254081 6.746663 27 C 4.880846 7.239753 6.551659 10.491643 7.359440 28 C 6.136641 8.533782 7.905767 11.826849 8.740875 29 C 6.585444 8.992487 8.549622 12.873587 9.536009 30 C 5.874476 8.217049 7.954922 12.689489 9.078025 31 C 4.528124 6.851558 6.598082 11.447551 7.745827 32 H 6.802788 8.014401 7.101122 8.853122 7.172301 33 H 5.699812 7.618333 7.191334 11.215056 8.041351 34 H 2.450497 4.192273 3.170755 7.067378 3.767110 35 H 2.119796 4.266734 4.328271 9.789062 5.698140 36 H 3.489042 1.079757 2.208649 6.611333 2.939945 37 H 4.822187 2.754227 2.729020 4.584818 2.161026 38 H 6.859259 5.077611 4.648632 2.675391 3.403705 39 H 6.180714 5.875429 4.633536 2.675730 3.403990 40 H 3.779715 4.022621 2.686692 4.593532 2.150866 41 H 4.902484 7.140984 6.279330 9.733061 6.900056 42 H 7.650623 10.060196 9.627398 13.891884 10.607794 43 H 6.518710 8.777583 8.655506 13.582076 9.853642 44 H 3.361666 5.108775 4.955515 9.782619 6.059970 45 H 2.576798 3.936727 3.507360 8.023536 4.419503 46 H 2.771324 4.799541 4.203888 8.601346 5.108335 47 H 2.696358 4.492315 4.417729 9.479354 5.616843 48 H 3.439645 5.711225 5.413097 10.257602 6.541950 21 22 23 24 25 21 C 0.000000 22 C 1.385773 0.000000 23 C 2.407612 1.399541 0.000000 24 C 2.789247 2.426648 1.399115 0.000000 25 C 2.414208 2.789095 2.407560 1.386268 0.000000 26 C 8.004536 9.040338 8.993857 7.898962 6.697036 27 C 8.675944 9.577370 9.331579 8.123953 7.049158 28 C 10.059044 10.960422 10.691639 9.463849 8.413733 29 C 10.816748 11.817737 11.675701 10.503408 9.371879 30 C 10.293541 11.395127 11.415792 10.337724 9.116467 31 C 8.937344 10.063485 10.144582 9.117294 7.863455 32 H 7.934039 8.361555 8.076180 7.322500 6.840028 33 H 9.042161 9.996035 10.050813 9.161893 8.117870 34 H 5.088491 5.975015 5.813530 4.702764 3.519268 35 H 6.791707 8.060027 8.384761 7.534519 6.162306 36 H 2.943139 4.262416 5.272218 5.281049 4.280612 37 H 1.084368 2.133548 3.385639 3.873385 3.401756 38 H 2.146915 1.083807 2.157481 3.408408 3.872877 39 H 3.873145 3.408499 2.157045 1.083905 2.147692 40 H 3.395531 3.872641 3.390686 2.142465 1.083562 41 H 8.235296 9.021843 8.644134 7.383603 6.410574 42 H 11.894646 12.884429 12.714285 11.522322 10.412834 43 H 11.022189 12.175895 12.279816 11.248083 9.994153 44 H 6.999616 8.149515 8.465652 7.711348 6.488607 45 H 5.340701 6.426710 6.718853 6.016019 4.843396 46 H 6.465501 7.455088 7.328803 6.171470 4.938592 47 H 6.819175 7.979575 8.127014 7.157871 5.840161 48 H 7.846116 8.950257 8.944940 7.833485 6.550110 26 27 28 29 30 26 C 0.000000 27 C 1.393763 0.000000 28 C 2.405556 1.385140 0.000000 29 C 2.825308 2.428956 1.384871 0.000000 30 C 2.443026 2.785940 2.380479 1.390418 0.000000 31 C 1.394893 2.379002 2.720292 2.394218 1.384380 32 H 5.564710 5.497172 6.278776 7.050532 7.104393 33 H 3.050977 3.538403 3.914928 3.903955 3.456992 34 H 3.197405 3.608995 4.993135 5.877242 5.635590 35 H 2.759950 4.042716 5.001616 5.058788 4.101670 36 H 7.298625 8.315381 9.604441 10.033186 9.213659 37 H 8.305070 9.117301 10.486163 11.129595 10.482004 38 H 10.012486 10.594428 11.978403 12.805610 12.337231 39 H 8.124330 8.164614 9.451245 10.583562 10.559676 40 H 5.890759 6.127808 7.470779 8.477946 8.313690 41 H 2.146350 1.081650 2.145661 3.402768 3.867479 42 H 3.908273 3.405029 2.147919 1.083142 2.162095 43 H 3.410209 3.868828 3.376948 2.162047 1.083373 44 H 2.752621 3.991211 4.926558 4.987356 4.060188 45 H 3.461322 4.468851 5.689904 6.122397 5.431998 46 H 3.331367 3.679030 4.769413 5.472557 5.243365 47 H 4.009765 4.745330 5.668207 5.988945 5.421944 48 H 2.668827 3.210198 3.959278 4.269459 3.870319 31 32 33 34 35 31 C 0.000000 32 H 6.409582 0.000000 33 H 2.994247 4.161281 0.000000 34 H 4.435692 5.015967 4.935022 0.000000 35 H 2.825141 7.122235 4.723223 3.491008 0.000000 36 H 7.850483 8.830881 8.550764 5.232658 5.211940 37 H 9.103462 8.399718 9.220395 5.620416 6.804053 38 H 10.990848 9.111004 10.830160 6.996526 8.926323 39 H 9.415965 7.363418 9.436430 4.988519 8.072327 40 H 7.118784 6.484265 7.541927 2.741747 5.624616 41 H 3.367244 5.154816 4.117343 3.169340 4.525369 42 H 3.386830 7.810887 4.666189 6.930614 6.066160 43 H 2.135766 7.899134 3.977106 6.557438 4.574141 44 H 2.823479 5.158979 2.697931 3.635457 2.563438 45 H 4.114562 4.602841 3.797626 2.540519 3.063474 46 H 4.254916 7.389314 6.180139 2.654069 3.062038 47 H 4.428999 8.583491 6.760550 3.892215 2.512282 48 H 3.071411 7.836113 5.642936 3.747880 2.474409 36 37 38 39 40 36 H 0.000000 37 H 2.337876 0.000000 38 H 4.727516 2.457471 0.000000 39 H 6.291103 4.957250 4.303399 0.000000 40 H 4.746596 4.297916 4.956430 2.472032 0.000000 41 H 8.216811 8.788124 10.061245 7.321698 5.444209 42 H 11.097017 12.212628 13.876842 11.561604 9.499228 43 H 9.725481 11.127037 13.086260 11.522375 9.232953 44 H 6.001556 7.006885 8.947011 8.233110 6.068756 45 H 4.844582 5.449783 7.240143 6.588543 4.550737 46 H 5.808431 6.900058 8.480963 6.395079 4.054074 47 H 5.381700 7.005209 8.911575 7.571944 5.172972 48 H 6.707405 8.125262 9.939754 8.096588 5.709750 41 42 43 44 45 41 H 0.000000 42 H 4.287828 0.000000 43 H 4.950454 2.518022 0.000000 44 H 4.473787 5.984143 4.541081 0.000000 45 H 4.538297 7.177655 6.089073 1.772063 0.000000 46 H 3.521724 6.432028 6.076734 4.765283 4.412791 47 H 4.916525 6.908242 6.000793 4.908418 4.849584 48 H 3.571394 5.170463 4.566391 4.424460 4.754477 46 47 48 46 H 0.000000 47 H 1.775842 0.000000 48 H 1.774710 1.770902 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2316562 0.0731284 0.0655732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7975468437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7550950007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.009003 0.002418 -0.004357 Rot= 1.000000 -0.000155 0.000145 -0.000179 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3664 3574. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2928 910. Error on total polarization charges = 0.01015 SCF Done: E(RwB97XD) = -1794.99678987 A.U. after 10 cycles NFock= 10 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 0.000059504 -0.000251275 -0.000077437 2 9 -0.000110211 0.000087122 0.000142777 3 9 -0.000370046 0.000123972 0.000193105 4 8 -0.000349109 0.000095229 -0.000370198 5 7 -0.000849881 -0.000682915 -0.000134363 6 7 0.000028373 0.000640375 -0.000495371 7 7 -0.000329275 -0.000479387 0.000389467 8 7 -0.000295006 -0.000349879 0.000099166 9 7 -0.000062230 -0.000015548 -0.000225689 10 6 0.001024199 0.000040240 0.000319488 11 6 -0.000047463 0.000283790 -0.000108861 12 6 0.000216149 0.000325887 0.000008697 13 6 0.000511630 -0.000342842 0.000283273 14 6 0.000125389 -0.000015737 0.000062170 15 6 -0.000076361 0.000013103 -0.000017327 16 6 -0.000009729 0.000236179 0.000010862 17 6 0.000061422 0.000146229 0.000282343 18 6 -0.000081633 -0.000051829 -0.000001585 19 6 -0.000012063 0.000074334 0.000371658 20 6 -0.000039076 0.000016793 0.000010545 21 6 0.000097428 -0.000077275 0.000078909 22 6 -0.000173586 0.000085487 -0.000112909 23 6 0.000210135 -0.000129187 -0.000143147 24 6 -0.000230261 0.000114847 -0.000061586 25 6 0.000130569 -0.000057519 -0.000000082 26 6 0.000112497 0.000072024 -0.000028253 27 6 -0.000031207 -0.000010109 0.000040635 28 6 0.000462098 -0.000155770 -0.000374307 29 6 -0.000078564 0.000052261 0.000067031 30 6 0.000030104 -0.000005843 0.000015457 31 6 0.000134919 -0.000031013 -0.000144264 32 1 0.000081746 0.000023664 0.000040937 33 1 -0.000059608 -0.000097128 -0.000042070 34 1 -0.000033202 0.000250280 -0.000089505 35 1 -0.000018778 -0.000041096 -0.000050191 36 1 0.000021758 -0.000006242 0.000031142 37 1 -0.000016205 0.000033688 0.000012761 38 1 0.000018572 -0.000013351 0.000039536 39 1 0.000044581 -0.000019840 -0.000000161 40 1 -0.000000386 -0.000000956 -0.000009537 41 1 -0.000033313 0.000036930 0.000053985 42 1 0.000045300 -0.000019574 -0.000005616 43 1 -0.000032843 0.000001399 0.000024233 44 1 -0.000129662 -0.000045210 -0.000070149 45 1 -0.000020091 0.000056953 0.000017947 46 1 0.000029755 0.000079021 0.000026569 47 1 0.000012287 -0.000002786 -0.000004369 48 1 0.000031375 0.000012502 -0.000055713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024199 RMS 0.000208402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000757759 RMS 0.000138246 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.34D-05 DEPred=-5.13D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 4.2426D-01 1.8131D-01 Trust test= 8.45D-01 RLast= 6.04D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00297 0.00639 0.00783 0.00808 Eigenvalues --- 0.01082 0.01105 0.01294 0.01501 0.01607 Eigenvalues --- 0.01656 0.01751 0.01797 0.01864 0.01982 Eigenvalues --- 0.02079 0.02107 0.02144 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02209 0.02214 0.02220 Eigenvalues --- 0.02222 0.02229 0.02243 0.02252 0.02260 Eigenvalues --- 0.02272 0.02275 0.02289 0.02394 0.02464 Eigenvalues --- 0.02509 0.02543 0.03112 0.04293 0.04451 Eigenvalues --- 0.05044 0.05366 0.05470 0.05569 0.05616 Eigenvalues --- 0.05893 0.06904 0.07972 0.09498 0.12666 Eigenvalues --- 0.15623 0.15905 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16047 0.16260 0.17103 Eigenvalues --- 0.18547 0.19152 0.20767 0.21948 0.22060 Eigenvalues --- 0.22433 0.22837 0.23244 0.23538 0.23675 Eigenvalues --- 0.23756 0.24004 0.24570 0.24949 0.24990 Eigenvalues --- 0.24997 0.24998 0.25000 0.25183 0.25911 Eigenvalues --- 0.26684 0.27726 0.28937 0.29404 0.30037 Eigenvalues --- 0.30800 0.32761 0.33530 0.34485 0.34513 Eigenvalues --- 0.34622 0.34644 0.34750 0.34965 0.35238 Eigenvalues --- 0.35394 0.35504 0.35527 0.35556 0.35566 Eigenvalues --- 0.35610 0.35798 0.35888 0.36036 0.36260 Eigenvalues --- 0.38085 0.39762 0.40069 0.41974 0.42592 Eigenvalues --- 0.43250 0.43429 0.44480 0.45836 0.46202 Eigenvalues --- 0.46803 0.46831 0.46972 0.47140 0.47518 Eigenvalues --- 0.47876 0.48196 0.48264 0.50236 0.52112 Eigenvalues --- 0.52927 0.53647 0.53996 0.56267 0.59721 Eigenvalues --- 0.64160 0.64534 1.28070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.38991723D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.69511 0.13211 0.03985 0.04264 0.09028 Iteration 1 RMS(Cart)= 0.00858531 RMS(Int)= 0.00001464 Iteration 2 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00006 0.00052 -0.00013 0.00038 3.27579 R2 3.24639 0.00008 -0.00014 0.00053 0.00038 3.24677 R3 2.55947 0.00019 -0.00007 0.00064 0.00057 2.56004 R4 2.54239 -0.00043 -0.00008 -0.00109 -0.00117 2.54122 R5 2.65540 -0.00059 -0.00010 -0.00135 -0.00145 2.65395 R6 1.84147 -0.00019 -0.00025 -0.00044 -0.00068 1.84079 R7 2.55537 0.00033 0.00035 -0.00009 0.00026 2.55563 R8 2.53982 -0.00002 -0.00013 0.00055 0.00041 2.54024 R9 2.73640 -0.00028 0.00027 -0.00150 -0.00124 2.73516 R10 2.49444 0.00005 -0.00005 0.00008 0.00003 2.49447 R11 2.56911 -0.00012 0.00014 -0.00036 -0.00023 2.56889 R12 2.49740 0.00024 0.00041 -0.00078 -0.00037 2.49703 R13 2.46211 0.00003 -0.00005 -0.00019 -0.00024 2.46187 R14 2.60722 0.00007 0.00019 -0.00028 -0.00009 2.60713 R15 2.19189 -0.00018 0.00009 -0.00032 -0.00023 2.19167 R16 2.04234 0.00009 0.00012 -0.00002 0.00010 2.04244 R17 2.04173 0.00003 -0.00003 0.00016 0.00013 2.04187 R18 2.93561 0.00001 0.00031 -0.00048 -0.00016 2.93545 R19 2.06037 0.00009 -0.00017 0.00047 0.00030 2.06068 R20 2.06032 0.00000 -0.00017 0.00038 0.00021 2.06053 R21 2.95461 0.00028 0.00040 -0.00041 -0.00001 2.95460 R22 2.88363 0.00007 0.00028 0.00003 0.00031 2.88395 R23 2.90186 -0.00004 -0.00010 -0.00001 -0.00011 2.90175 R24 2.84647 0.00040 0.00035 -0.00012 0.00024 2.84670 R25 2.06384 0.00000 -0.00018 0.00043 0.00025 2.06409 R26 2.06368 -0.00002 0.00001 -0.00008 -0.00007 2.06361 R27 2.06434 -0.00001 -0.00014 0.00022 0.00008 2.06442 R28 2.06394 0.00006 0.00010 -0.00001 0.00008 2.06403 R29 2.58137 -0.00011 -0.00006 0.00000 -0.00006 2.58131 R30 2.04045 0.00002 0.00005 -0.00006 0.00000 2.04044 R31 2.78685 -0.00005 -0.00002 -0.00012 -0.00013 2.78671 R32 2.71268 0.00002 -0.00026 0.00051 0.00025 2.71292 R33 2.64599 0.00001 0.00027 -0.00052 -0.00024 2.64575 R34 2.64517 0.00004 0.00037 -0.00062 -0.00025 2.64493 R35 2.61873 -0.00014 -0.00014 -0.00003 -0.00018 2.61856 R36 2.04916 0.00003 -0.00005 0.00021 0.00015 2.04931 R37 2.64475 0.00006 0.00035 -0.00048 -0.00013 2.64462 R38 2.04810 0.00004 0.00002 0.00008 0.00010 2.04820 R39 2.64395 0.00001 0.00021 -0.00038 -0.00017 2.64378 R40 2.61967 -0.00012 -0.00018 0.00006 -0.00012 2.61955 R41 2.04828 0.00004 0.00006 0.00002 0.00009 2.04837 R42 2.04764 0.00001 -0.00002 0.00006 0.00004 2.04768 R43 2.63383 -0.00001 0.00015 -0.00022 -0.00007 2.63376 R44 2.63597 -0.00003 -0.00008 0.00006 -0.00003 2.63594 R45 2.61754 0.00013 0.00009 0.00015 0.00025 2.61778 R46 2.04402 -0.00002 0.00000 -0.00008 -0.00008 2.04395 R47 2.61703 0.00004 0.00015 -0.00010 0.00006 2.61709 R48 2.62751 0.00001 -0.00013 0.00018 0.00004 2.62755 R49 2.04684 0.00000 0.00005 -0.00005 0.00000 2.04684 R50 2.61610 -0.00005 0.00005 -0.00020 -0.00015 2.61595 R51 2.04728 0.00001 -0.00003 0.00010 0.00006 2.04734 A1 1.56285 0.00022 0.00023 0.00003 0.00025 1.56310 A2 1.86135 -0.00025 -0.00096 0.00106 0.00011 1.86146 A3 1.91388 -0.00043 -0.00062 -0.00044 -0.00106 1.91283 A4 2.11184 0.00035 -0.00009 0.00064 0.00055 2.11239 A5 2.25542 0.00008 0.00063 -0.00009 0.00054 2.25596 A6 1.78645 0.00071 0.00127 0.00041 0.00167 1.78813 A7 1.78410 0.00058 0.00092 0.00058 0.00150 1.78560 A8 1.95748 0.00020 -0.00012 0.00054 0.00041 1.95789 A9 2.01108 -0.00076 -0.00138 -0.00050 -0.00187 2.00921 A10 2.12171 0.00039 0.00073 0.00029 0.00102 2.12273 A11 2.15037 0.00036 0.00064 0.00020 0.00084 2.15122 A12 1.92923 -0.00010 -0.00019 -0.00005 -0.00023 1.92900 A13 2.14475 -0.00005 -0.00038 0.00019 -0.00019 2.14456 A14 2.20916 0.00014 0.00056 -0.00011 0.00045 2.20960 A15 1.95501 -0.00015 -0.00048 -0.00007 -0.00055 1.95446 A16 1.90008 0.00012 0.00074 -0.00014 0.00060 1.90068 A17 1.85954 0.00003 0.00014 0.00003 0.00016 1.85971 A18 1.93252 -0.00010 0.00006 -0.00140 -0.00135 1.93118 A19 1.91709 0.00013 0.00005 0.00089 0.00094 1.91803 A20 1.89740 -0.00003 -0.00050 0.00078 0.00027 1.89767 A21 1.91243 0.00015 0.00038 0.00074 0.00113 1.91355 A22 1.92979 0.00001 -0.00052 0.00047 -0.00005 1.92974 A23 1.86967 -0.00008 0.00002 -0.00025 -0.00022 1.86945 A24 1.91450 0.00003 0.00002 0.00024 0.00026 1.91476 A25 1.90916 -0.00018 -0.00039 -0.00053 -0.00091 1.90825 A26 1.92773 0.00006 0.00048 -0.00069 -0.00021 1.92752 A27 1.94530 -0.00027 -0.00040 -0.00034 -0.00074 1.94456 A28 1.92635 0.00048 0.00005 0.00094 0.00099 1.92735 A29 1.88464 -0.00008 0.00037 -0.00084 -0.00047 1.88417 A30 1.91402 -0.00010 0.00072 -0.00076 -0.00003 1.91399 A31 1.90252 0.00010 -0.00035 0.00046 0.00011 1.90263 A32 1.88981 -0.00013 -0.00041 0.00056 0.00015 1.88996 A33 1.92357 -0.00013 0.00003 -0.00103 -0.00100 1.92257 A34 1.92499 0.00004 -0.00019 0.00084 0.00065 1.92564 A35 1.92880 0.00002 -0.00002 0.00008 0.00005 1.92886 A36 1.89838 0.00004 0.00011 0.00018 0.00029 1.89867 A37 1.89687 0.00002 0.00015 -0.00053 -0.00038 1.89650 A38 1.89046 0.00000 -0.00008 0.00048 0.00040 1.89086 A39 1.98524 -0.00031 -0.00022 -0.00024 -0.00046 1.98478 A40 2.14533 -0.00004 -0.00060 0.00054 -0.00005 2.14528 A41 2.15251 0.00035 0.00080 -0.00032 0.00048 2.15300 A42 1.92648 -0.00017 -0.00029 -0.00005 -0.00034 1.92614 A43 2.10947 0.00012 0.00026 0.00023 0.00049 2.10996 A44 2.24706 0.00005 0.00002 -0.00024 -0.00022 2.24684 A45 1.99260 0.00005 0.00040 -0.00023 0.00016 1.99276 A46 2.08204 -0.00002 -0.00016 0.00004 -0.00011 2.08193 A47 2.20849 -0.00003 -0.00024 0.00020 -0.00004 2.20846 A48 2.11327 -0.00002 -0.00008 0.00020 0.00012 2.11339 A49 2.09061 -0.00001 -0.00016 0.00015 -0.00001 2.09060 A50 2.07930 0.00002 0.00024 -0.00035 -0.00011 2.07919 A51 2.10635 0.00000 -0.00016 0.00025 0.00009 2.10644 A52 2.10022 0.00000 0.00023 -0.00052 -0.00029 2.09992 A53 2.07647 0.00000 -0.00007 0.00026 0.00019 2.07666 A54 2.08788 0.00001 -0.00020 0.00048 0.00028 2.08816 A55 2.09914 0.00002 -0.00018 0.00055 0.00038 2.09952 A56 2.09612 -0.00003 0.00037 -0.00104 -0.00066 2.09546 A57 2.09188 -0.00006 -0.00022 0.00028 0.00006 2.09193 A58 2.09270 0.00010 -0.00022 0.00079 0.00058 2.09327 A59 2.09861 -0.00004 0.00044 -0.00107 -0.00063 2.09797 A60 2.08772 0.00005 -0.00031 0.00086 0.00055 2.08827 A61 2.09590 -0.00004 0.00038 -0.00106 -0.00068 2.09522 A62 2.09956 0.00000 -0.00007 0.00020 0.00014 2.09969 A63 2.10647 -0.00004 -0.00002 -0.00017 -0.00018 2.10628 A64 2.08530 0.00002 0.00017 -0.00045 -0.00028 2.08502 A65 2.09140 0.00002 -0.00015 0.00062 0.00047 2.09187 A66 2.09894 0.00008 0.00029 -0.00015 0.00015 2.09908 A67 2.14004 -0.00009 -0.00010 -0.00018 -0.00029 2.13975 A68 2.04380 0.00001 -0.00019 0.00032 0.00013 2.04392 A69 2.09289 0.00001 0.00013 -0.00005 0.00008 2.09297 A70 2.08931 -0.00007 -0.00002 -0.00046 -0.00048 2.08883 A71 2.10098 0.00006 -0.00011 0.00050 0.00039 2.10137 A72 2.06853 0.00009 0.00004 0.00045 0.00049 2.06902 A73 2.07600 -0.00001 0.00011 -0.00023 -0.00012 2.07588 A74 2.13865 -0.00008 -0.00015 -0.00022 -0.00037 2.13828 A75 2.06172 0.00004 0.00009 0.00018 0.00027 2.06199 A76 2.10307 -0.00007 -0.00006 -0.00057 -0.00063 2.10244 A77 2.11840 0.00003 -0.00003 0.00039 0.00036 2.11876 A78 2.08174 0.00000 -0.00007 0.00003 -0.00004 2.08169 A79 2.11799 0.00004 -0.00002 0.00040 0.00038 2.11838 A80 2.08345 -0.00004 0.00009 -0.00043 -0.00034 2.08311 A81 2.08390 -0.00005 -0.00018 0.00024 0.00005 2.08395 A82 2.05167 0.00003 -0.00002 0.00003 0.00002 2.05168 A83 2.14758 0.00002 0.00019 -0.00026 -0.00007 2.14752 A84 3.13792 0.00031 0.00180 0.00783 0.00963 3.14755 A85 3.14036 0.00010 0.00006 0.00390 0.00396 3.14432 D1 -0.00281 0.00017 0.00103 0.00431 0.00533 0.00252 D2 3.12367 0.00010 0.00107 0.00255 0.00362 3.12729 D3 0.01073 -0.00015 -0.00082 -0.00417 -0.00499 0.00574 D4 -3.11269 -0.00005 -0.00044 -0.00106 -0.00150 -3.11419 D5 1.26488 0.00003 -0.00286 -0.00472 -0.00757 1.25731 D6 -0.84742 -0.00012 -0.00280 -0.00580 -0.00860 -0.85602 D7 -2.94891 -0.00015 -0.00309 -0.00508 -0.00818 -2.95708 D8 0.00612 -0.00004 -0.00016 -0.00082 -0.00097 0.00515 D9 3.08514 -0.00002 -0.00129 0.00079 -0.00050 3.08464 D10 -0.00702 0.00003 0.00011 0.00060 0.00071 -0.00630 D11 -3.13912 -0.00002 0.00056 -0.00214 -0.00159 -3.14071 D12 -3.07936 -0.00001 0.00141 -0.00121 0.00020 -3.07917 D13 0.07171 -0.00006 0.00186 -0.00396 -0.00210 0.06961 D14 -1.58345 -0.00010 -0.00186 -0.00178 -0.00364 -1.58709 D15 2.55666 0.00004 -0.00213 0.00014 -0.00199 2.55467 D16 0.51327 -0.00001 -0.00199 -0.00072 -0.00270 0.51057 D17 1.48206 -0.00008 -0.00330 0.00017 -0.00312 1.47893 D18 -0.66102 0.00006 -0.00357 0.00209 -0.00147 -0.66250 D19 -2.70441 0.00001 -0.00343 0.00124 -0.00219 -2.70660 D20 -0.00348 0.00005 0.00016 0.00080 0.00096 -0.00252 D21 3.13205 -0.00001 -0.00018 0.00001 -0.00017 3.13189 D22 -0.00052 -0.00003 -0.00010 -0.00046 -0.00056 -0.00108 D23 -3.13594 0.00002 0.00024 0.00034 0.00058 -3.13535 D24 0.00448 0.00000 0.00000 -0.00010 -0.00010 0.00438 D25 3.13616 0.00005 -0.00048 0.00277 0.00229 3.13845 D26 -0.00595 -0.00015 -0.00093 -0.00318 -0.00411 -0.01007 D27 -3.13236 -0.00007 -0.00097 -0.00143 -0.00239 -3.13475 D28 0.01470 0.00003 0.00028 -0.00015 0.00013 0.01483 D29 -3.13734 0.00005 0.00043 0.00081 0.00124 -3.13610 D30 0.94792 -0.00005 0.00367 -0.00070 0.00297 0.95090 D31 3.06945 0.00008 0.00329 0.00051 0.00380 3.07325 D32 -1.09683 0.00006 0.00365 -0.00052 0.00312 -1.09371 D33 3.07250 -0.00007 0.00433 -0.00192 0.00241 3.07491 D34 -1.08916 0.00007 0.00395 -0.00071 0.00324 -1.08592 D35 1.02774 0.00004 0.00430 -0.00174 0.00256 1.03030 D36 -1.11490 -0.00008 0.00377 -0.00127 0.00250 -1.11240 D37 1.00662 0.00005 0.00339 -0.00006 0.00333 1.00995 D38 3.12353 0.00003 0.00375 -0.00109 0.00265 3.12618 D39 -1.04593 0.00007 0.00109 0.00301 0.00410 -1.04184 D40 1.08543 0.00009 0.00178 0.00246 0.00424 1.08967 D41 -3.13510 0.00015 0.00153 0.00318 0.00471 -3.13040 D42 3.12618 -0.00015 0.00093 0.00162 0.00255 3.12874 D43 -1.02563 -0.00012 0.00162 0.00108 0.00269 -1.02294 D44 1.03701 -0.00006 0.00137 0.00179 0.00316 1.04018 D45 1.02050 0.00002 0.00109 0.00256 0.00365 1.02415 D46 -3.13132 0.00004 0.00178 0.00202 0.00379 -3.12753 D47 -1.06867 0.00010 0.00153 0.00273 0.00426 -1.06441 D48 -0.03038 0.00002 0.00225 -0.00173 0.00053 -0.02986 D49 -3.13999 0.00004 0.00220 -0.00112 0.00107 -3.13891 D50 2.04113 0.00006 0.00252 -0.00127 0.00124 2.04238 D51 -1.06847 0.00008 0.00246 -0.00067 0.00179 -1.06668 D52 -2.13318 0.00002 0.00260 -0.00175 0.00085 -2.13233 D53 1.04040 0.00004 0.00254 -0.00115 0.00139 1.04180 D54 1.00734 0.00017 0.00129 -0.00270 -0.00141 1.00593 D55 3.10371 0.00017 0.00133 -0.00260 -0.00127 3.10244 D56 -1.08960 0.00021 0.00109 -0.00142 -0.00033 -1.08993 D57 -1.13113 -0.00019 0.00099 -0.00313 -0.00214 -1.13327 D58 0.96525 -0.00019 0.00103 -0.00304 -0.00201 0.96324 D59 3.05512 -0.00014 0.00079 -0.00186 -0.00106 3.05405 D60 3.08590 -0.00003 0.00127 -0.00365 -0.00238 3.08352 D61 -1.10091 -0.00003 0.00131 -0.00355 -0.00224 -1.10315 D62 0.98896 0.00001 0.00107 -0.00237 -0.00130 0.98766 D63 2.38152 0.00004 0.00198 -0.00730 -0.00533 2.37620 D64 -0.77663 -0.00005 0.00201 -0.00922 -0.00721 -0.78384 D65 -1.75198 -0.00005 0.00200 -0.00762 -0.00562 -1.75760 D66 1.37306 -0.00014 0.00204 -0.00954 -0.00750 1.36555 D67 0.32205 -0.00005 0.00175 -0.00717 -0.00542 0.31663 D68 -2.83611 -0.00014 0.00179 -0.00909 -0.00730 -2.84341 D69 -0.01651 0.00010 0.00049 0.00337 0.00386 -0.01265 D70 3.13642 0.00008 0.00034 0.00232 0.00266 3.13908 D71 3.10508 -0.00001 0.00007 -0.00004 0.00003 3.10511 D72 -0.02517 -0.00003 -0.00008 -0.00109 -0.00117 -0.02634 D73 2.82956 -0.00002 -0.00079 -0.00009 -0.00088 2.82867 D74 -0.30988 -0.00001 -0.00074 -0.00025 -0.00099 -0.31087 D75 -0.32390 0.00001 -0.00063 0.00100 0.00037 -0.32352 D76 2.81985 0.00001 -0.00057 0.00085 0.00027 2.82012 D77 3.13279 0.00000 -0.00005 -0.00043 -0.00048 3.13231 D78 -0.02718 -0.00001 0.00021 -0.00128 -0.00107 -0.02825 D79 -0.01094 -0.00001 -0.00011 -0.00028 -0.00038 -0.01132 D80 3.11228 -0.00001 0.00016 -0.00113 -0.00097 3.11131 D81 -3.13634 0.00000 -0.00003 0.00048 0.00045 -3.13589 D82 -0.00133 0.00000 -0.00013 0.00077 0.00064 -0.00069 D83 0.00736 0.00000 0.00002 0.00033 0.00035 0.00771 D84 -3.14082 0.00000 -0.00008 0.00062 0.00054 -3.14028 D85 0.00716 0.00000 0.00013 -0.00004 0.00008 0.00724 D86 3.13906 0.00000 0.00018 -0.00028 -0.00010 3.13896 D87 -3.11631 0.00001 -0.00014 0.00080 0.00067 -3.11564 D88 0.01559 0.00001 -0.00008 0.00056 0.00049 0.01608 D89 3.13766 0.00000 0.00003 0.00029 0.00033 3.13798 D90 0.00028 0.00000 -0.00006 0.00032 0.00025 0.00054 D91 0.00574 0.00001 -0.00002 0.00052 0.00050 0.00624 D92 -3.13164 0.00000 -0.00012 0.00055 0.00043 -3.13121 D93 -3.14117 0.00000 -0.00012 -0.00024 -0.00036 -3.14153 D94 0.00355 0.00000 0.00004 -0.00054 -0.00049 0.00305 D95 -0.00380 0.00000 -0.00002 -0.00027 -0.00029 -0.00409 D96 3.14092 0.00000 0.00014 -0.00056 -0.00042 3.14049 D97 -0.00008 0.00000 0.00004 -0.00006 -0.00002 -0.00010 D98 -3.13506 0.00000 0.00014 -0.00034 -0.00021 -3.13527 D99 3.13838 0.00000 -0.00012 0.00024 0.00012 3.13850 D100 0.00340 0.00000 -0.00002 -0.00005 -0.00007 0.00333 D101 -3.10941 0.00000 0.00010 -0.00011 -0.00001 -3.10942 D102 0.02774 0.00000 0.00033 -0.00119 -0.00086 0.02689 D103 0.00191 -0.00002 0.00016 -0.00069 -0.00053 0.00138 D104 3.13907 -0.00002 0.00039 -0.00177 -0.00138 3.13769 D105 -0.02293 0.00003 0.00050 -0.00096 -0.00046 -0.02339 D106 3.10888 -0.00001 -0.00042 0.00012 -0.00029 3.10859 D107 -3.13349 0.00005 0.00044 -0.00037 0.00007 -3.13342 D108 -0.00168 0.00001 -0.00048 0.00072 0.00024 -0.00144 D109 3.13910 0.00001 -0.00009 0.00040 0.00031 3.13941 D110 -0.00094 0.00002 0.00023 0.00036 0.00058 -0.00036 D111 0.00197 0.00001 -0.00032 0.00148 0.00116 0.00314 D112 -3.13807 0.00002 0.00000 0.00145 0.00144 -3.13663 D113 -3.14043 0.00001 0.00002 -0.00004 -0.00002 -3.14045 D114 0.00052 0.00000 0.00007 -0.00011 -0.00004 0.00048 D115 -0.00039 -0.00001 -0.00030 0.00000 -0.00030 -0.00068 D116 3.14056 -0.00001 -0.00025 -0.00007 -0.00032 3.14024 D117 0.00066 -0.00001 -0.00001 0.00000 -0.00001 0.00065 D118 3.14106 -0.00001 -0.00008 0.00032 0.00023 3.14130 D119 -3.14028 0.00000 -0.00006 0.00007 0.00001 -3.14027 D120 0.00012 0.00000 -0.00014 0.00039 0.00025 0.00037 D121 3.13237 -0.00003 -0.00049 0.00069 0.00020 3.13257 D122 0.00039 0.00000 0.00041 -0.00038 0.00003 0.00043 D123 -0.00806 -0.00003 -0.00042 0.00038 -0.00004 -0.00810 D124 -3.14004 0.00001 0.00048 -0.00069 -0.00021 -3.14024 Item Value Threshold Converged? Maximum Force 0.000758 0.000002 NO RMS Force 0.000138 0.000001 NO Maximum Displacement 0.036773 0.000006 NO RMS Displacement 0.008589 0.000004 NO Predicted change in Energy=-1.260638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994816 7.918221 6.672501 2 9 0 -2.009487 10.811777 2.837095 3 9 0 2.408891 9.474740 -0.002553 4 8 0 1.073410 8.393158 4.467863 5 7 0 1.119169 11.167147 5.085453 6 7 0 2.150913 10.904694 5.919455 7 7 0 2.706475 12.541903 4.461786 8 7 0 -0.510466 7.359353 6.486377 9 7 0 3.792359 4.285595 11.978667 10 6 0 3.073655 11.753542 5.506594 11 6 0 1.470668 12.138399 4.225171 12 6 0 -0.103602 10.395026 5.145279 13 6 0 -0.064326 9.169014 4.192223 14 6 0 -1.364830 8.319865 4.371629 15 6 0 -1.375170 7.104987 3.432559 16 6 0 -1.498548 7.858153 5.799290 17 6 0 -2.210690 7.229383 8.037263 18 6 0 -0.891195 7.005153 7.764257 19 6 0 2.997556 4.749843 11.273080 20 6 0 0.109549 6.429243 8.681579 21 6 0 -0.109464 6.399619 10.064096 22 6 0 0.831709 5.846552 10.917572 23 6 0 2.017318 5.319934 10.392667 24 6 0 2.251906 5.351998 9.013821 25 6 0 1.301380 5.903929 8.169170 26 6 0 0.061109 9.653570 2.750519 27 6 0 1.186438 9.328137 1.995406 28 6 0 1.310577 9.803624 0.700232 29 6 0 0.349401 10.604077 0.105783 30 6 0 -0.778864 10.935100 0.847919 31 6 0 -0.901432 10.459143 2.142033 32 1 0 4.043682 11.810520 5.979834 33 1 0 0.804379 12.516217 3.463059 34 1 0 0.909537 7.950195 5.319805 35 1 0 -2.219120 8.958597 4.136552 36 1 0 -2.759769 7.013114 8.941482 37 1 0 -1.013406 6.826540 10.484405 38 1 0 0.656634 5.829206 11.987057 39 1 0 3.171551 4.944301 8.610107 40 1 0 1.477023 5.925184 7.100127 41 1 0 1.960656 8.708730 2.427611 42 1 0 0.481154 10.958534 -0.909201 43 1 0 -1.562991 11.558129 0.434697 44 1 0 -0.944246 11.045213 4.900973 45 1 0 -0.208939 10.059461 6.177383 46 1 0 -0.495486 6.483298 3.611885 47 1 0 -2.271368 6.503215 3.600296 48 1 0 -1.368250 7.427676 2.389102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904476 0.000000 3 F 8.728067 5.419717 0.000000 4 O 4.651500 4.244217 4.789358 0.000000 5 N 5.477145 3.869095 5.515019 2.842275 0.000000 6 N 5.997052 5.178659 6.097663 3.094502 1.352382 7 N 7.666186 5.279513 5.424608 4.458589 2.190537 8 N 2.553227 5.242476 7.423188 2.766191 4.372367 9 N 9.349712 12.642026 13.129769 8.982034 10.100401 10 C 7.272920 5.818203 5.998797 4.046248 2.083563 11 C 6.613613 3.974690 5.084190 3.774062 1.344235 12 C 4.101962 3.022217 5.801700 2.419034 1.447383 13 C 4.037825 2.884215 4.879182 1.404412 2.488184 14 C 2.848190 2.996666 5.891364 2.441239 3.845362 15 C 3.712389 3.807523 5.633368 2.954113 5.045288 16 C 1.733471 4.214209 7.179333 2.945148 4.279188 17 C 1.718118 6.317894 9.540482 4.988016 5.941980 18 C 2.539852 6.325970 8.792768 4.080741 5.342261 19 C 8.192221 11.531842 12.239734 7.955317 9.110262 20 C 3.986293 7.606242 9.485577 4.747777 6.033174 21 C 4.704713 8.677948 10.822934 6.057327 7.001839 22 C 6.079040 9.900503 11.614662 6.938470 7.899682 23 C 6.761081 10.171636 11.201622 6.740843 7.947521 24 C 6.292485 9.280119 9.915475 5.594930 7.108525 25 C 4.975408 7.967423 8.986341 4.466307 6.102784 26 C 5.266123 2.374091 3.622633 2.358530 2.976965 27 C 6.430083 3.622646 2.346854 2.645753 3.596509 28 C 7.599944 4.074970 1.344755 4.029976 4.596302 29 C 7.843430 3.614907 2.351306 4.943693 5.070178 30 C 6.923710 2.342320 3.608010 4.795454 4.648986 31 C 5.600328 1.354713 4.065284 3.684803 3.639755 32 H 8.072808 6.893123 6.627018 4.773566 3.125159 33 H 6.773180 3.348849 4.882162 4.252249 2.133364 34 H 4.132164 4.782594 5.735835 0.974103 3.232282 35 H 2.848706 2.273062 6.230336 3.357118 4.113670 36 H 2.454127 7.228853 10.619341 6.050706 6.868123 37 H 4.432648 8.680763 11.344662 6.558038 7.248271 38 H 6.778021 10.754349 12.653500 7.955239 8.737259 39 H 7.114956 9.726156 9.761375 5.784029 7.440381 40 H 4.914510 7.362608 7.994735 3.630787 5.627180 41 H 6.572724 4.511377 2.587157 2.247092 3.716993 42 H 8.877391 4.501062 2.596117 5.987048 6.032119 43 H 7.362693 2.554978 4.506389 5.764900 5.382971 44 H 4.137781 2.334272 6.144467 3.360344 2.075230 45 H 3.548403 3.868525 6.736954 2.709879 2.045275 46 H 4.203930 4.650616 5.517997 2.615664 5.168845 47 H 3.458911 4.383465 6.611755 3.938540 5.954301 48 H 4.608021 3.473330 4.917040 3.348897 5.238436 6 7 8 9 10 6 N 0.000000 7 N 2.261393 0.000000 8 N 4.469204 6.427013 0.000000 9 N 9.122548 11.218256 7.624142 0.000000 10 C 1.320019 1.359396 5.754546 9.908305 0.000000 11 C 2.203488 1.321371 5.645992 11.277123 2.087997 12 C 2.437611 3.601773 3.343560 9.959862 3.474346 13 C 3.301999 4.373372 2.955851 9.967472 4.272504 14 C 4.630071 5.865940 2.474809 10.036880 5.725246 15 C 5.749408 6.875986 3.184057 10.377297 6.760380 16 C 4.755462 6.434955 1.302765 8.884907 6.013716 17 C 6.084127 8.073748 2.304973 7.761259 7.402473 18 C 5.278650 7.382760 1.379634 6.862428 6.585156 19 C 8.201238 10.353485 6.482923 1.159780 9.072484 20 C 5.641468 7.868627 2.463419 5.387867 6.871290 21 C 6.525570 8.777416 3.725851 4.833105 7.718003 22 C 7.232308 9.487868 4.870882 3.511120 8.318506 23 C 7.156607 9.370545 5.080160 2.595385 8.147446 24 C 6.357495 8.521877 4.248311 3.507210 7.345453 25 C 5.548926 7.731861 2.869292 4.830761 6.666951 26 C 3.996842 4.274209 4.421172 11.309116 4.591434 27 C 4.337500 4.326873 5.188874 11.484057 4.666114 28 C 5.399889 4.857570 6.539888 12.798866 5.478298 29 C 6.093816 5.318434 7.209687 13.883175 6.157240 30 C 5.857046 5.271569 6.682081 13.747929 6.100411 31 C 4.876908 4.768242 5.351156 12.526122 5.366289 32 H 2.099223 2.151165 6.388250 9.626716 1.080811 33 H 3.231724 2.148507 6.120663 12.214203 3.147590 34 H 3.260316 5.004893 1.930386 8.128985 4.379926 35 H 5.105215 6.099782 3.316437 10.930398 6.140212 36 H 6.956424 8.973015 3.347654 7.719730 8.264318 37 H 6.890793 9.098066 4.064611 5.637783 8.109132 38 H 8.050419 10.290376 5.827602 3.495079 9.106928 39 H 6.618731 8.668818 4.888758 3.488050 7.483792 40 H 5.161748 7.228649 2.526588 5.643508 6.249668 41 H 4.129338 4.403104 4.939721 10.683722 4.470994 42 H 7.030045 6.025497 8.284443 14.885877 6.965309 43 H 6.656021 5.950932 7.440454 14.657174 6.874650 44 H 3.261450 3.969978 4.035744 10.872976 4.124565 45 H 2.519890 4.195882 2.734407 9.110588 3.754370 46 H 5.645977 6.905185 3.005063 9.654976 6.641097 47 H 6.656432 7.873172 3.487580 10.577510 7.731053 48 H 6.077628 6.859644 4.186660 11.334210 6.939914 11 12 13 14 15 11 C 0.000000 12 C 2.522751 0.000000 13 C 3.342834 1.553372 0.000000 14 C 4.758435 2.548632 1.563506 0.000000 15 C 5.836289 3.921053 2.560392 1.535542 0.000000 16 C 5.441930 2.968052 2.521510 1.506411 2.486745 17 C 7.223772 4.777519 4.811795 3.916823 4.681546 18 C 6.667365 4.355525 4.257398 3.669159 4.359795 19 C 10.324494 8.890176 8.890598 8.910976 9.281229 20 C 7.369307 5.317733 5.262213 4.931928 5.496656 21 C 8.338073 6.337040 6.492340 6.137383 6.787993 22 C 9.207814 7.408292 7.554597 7.334264 7.904391 23 C 9.210228 7.601970 7.589081 7.529370 7.945973 24 C 8.342467 6.778361 6.571327 6.590824 6.883250 25 C 7.379187 5.593553 5.323723 5.231322 5.571529 26 C 3.214938 2.512322 1.526119 2.537729 3.003890 27 C 3.598640 3.567094 2.532931 3.629328 3.683700 28 C 4.231075 4.701925 3.806191 4.778964 4.686309 29 C 4.536600 5.064132 4.350813 5.133581 5.126911 30 C 4.232511 4.383487 3.848896 4.427115 4.658939 31 C 3.575782 3.108074 2.562900 3.124475 3.624948 32 H 3.131573 4.460949 5.200849 6.634982 7.615419 33 H 1.080510 2.855476 3.534133 4.810441 5.833762 34 H 4.365105 2.652189 1.924933 2.491673 3.081552 35 H 4.871707 2.748868 2.165759 1.092269 2.154932 36 H 8.149155 5.736176 5.871011 4.953484 5.681002 37 H 8.576974 6.485993 6.780817 6.302345 7.066608 38 H 10.035708 8.260423 8.510789 8.263439 8.884553 39 H 8.595098 7.241689 6.916415 7.066674 7.221374 40 H 6.846127 5.128284 4.621049 4.610350 4.793537 41 H 3.903068 3.806636 2.725119 3.871599 3.835316 42 H 5.360316 6.108699 5.433642 6.185257 6.094805 43 H 4.889528 5.066774 4.698177 5.101475 5.371492 44 H 2.735612 1.090463 2.190139 2.807956 4.226975 45 H 3.309712 1.090385 2.180521 2.760983 4.197985 46 H 6.018475 4.219773 2.781323 2.169319 1.092015 47 H 6.793276 4.715122 3.511110 2.171862 1.092445 48 H 5.798406 4.242760 2.825548 2.174034 1.092235 16 17 18 19 20 16 C 0.000000 17 C 2.431259 0.000000 18 C 2.226563 1.365971 0.000000 19 C 7.735563 6.613959 5.702688 0.000000 20 C 3.596575 2.537494 1.474666 4.228103 0.000000 21 C 4.716508 3.035080 2.503404 3.719809 1.400071 22 C 5.972725 4.411869 3.775466 2.453580 2.420890 23 C 6.316881 5.202881 4.267077 1.435618 2.792485 24 C 5.538947 4.938927 3.764759 2.454147 2.420854 25 C 4.156310 3.756176 2.486771 3.720644 1.399635 26 C 3.866660 6.243990 5.749658 10.261740 6.751007 27 C 4.882576 7.242188 6.556864 10.503151 7.366695 28 C 6.138113 8.535694 7.910733 11.839414 8.748189 29 C 6.585669 8.991719 8.552401 12.883839 9.541019 30 C 5.873808 8.213960 7.955680 12.696564 9.080653 31 C 4.527386 6.848302 6.598451 11.453132 7.747763 32 H 6.809561 8.021034 7.115387 8.886282 7.192703 33 H 5.697281 7.613449 7.193546 11.230451 8.047794 34 H 2.457082 4.199995 3.179793 7.074148 3.775553 35 H 2.120118 4.266826 4.328923 9.790677 5.698912 36 H 3.489719 1.079755 2.208504 6.611017 2.939632 37 H 4.821814 2.753956 2.728743 4.585030 2.160800 38 H 6.859292 5.077687 4.648726 2.674828 3.403752 39 H 6.180700 5.875225 4.633409 2.675727 3.403824 40 H 3.779229 4.022237 2.686235 4.594234 2.150593 41 H 4.904875 7.145404 6.286098 9.746295 6.909036 42 H 7.650846 10.059414 9.630236 13.902809 10.612993 43 H 6.517118 8.772489 8.654672 13.587564 9.854639 44 H 3.357317 5.099094 4.952100 9.786380 6.058931 45 H 2.579109 3.933891 3.508909 8.027439 4.421641 46 H 2.771480 4.804429 4.203703 8.596519 5.105956 47 H 2.696049 4.496408 4.415359 9.471404 5.611922 48 H 3.439719 5.714083 5.412800 10.254566 6.540338 21 22 23 24 25 21 C 0.000000 22 C 1.385680 0.000000 23 C 2.407672 1.399472 0.000000 24 C 2.788666 2.426069 1.399026 0.000000 25 C 2.413905 2.788834 2.407812 1.386205 0.000000 26 C 8.006604 9.043670 9.000532 7.907722 6.705211 27 C 8.680976 9.583961 9.341844 8.136526 7.060720 28 C 10.064081 10.967304 10.702628 9.477280 8.425718 29 C 10.819243 11.822074 11.684353 10.514609 9.381677 30 C 10.293523 11.396718 11.421512 10.345944 9.123640 31 C 8.936779 10.064286 10.149065 9.124030 7.869480 32 H 7.950325 8.382538 8.105982 7.357177 6.870315 33 H 9.045528 10.002747 10.063656 9.177817 8.131226 34 H 5.094207 5.980498 5.820599 4.711511 3.529819 35 H 6.792260 8.060683 8.386075 7.535608 6.163353 36 H 2.942916 4.261984 5.271941 5.280286 4.280150 37 H 1.084450 2.133649 3.385789 3.872874 3.401435 38 H 2.147103 1.083859 2.157058 3.407749 3.872666 39 H 3.872608 3.407831 2.156588 1.083951 2.147756 40 H 3.395165 3.872402 3.391027 2.142711 1.083584 41 H 8.242166 9.030283 8.656169 7.398016 6.423943 42 H 11.897302 12.889058 12.723436 11.534088 10.422985 43 H 11.020358 12.175687 12.283926 11.254815 9.999832 44 H 6.995445 8.147365 8.468080 7.716450 6.492822 45 H 5.339558 6.426580 6.722198 6.021739 4.849404 46 H 6.464290 7.452513 7.324384 6.165137 4.932874 47 H 6.816544 7.975137 8.119685 7.147836 5.830804 48 H 7.845188 8.948439 8.942130 7.829487 6.546595 26 27 28 29 30 26 C 0.000000 27 C 1.393725 0.000000 28 C 2.405694 1.385270 0.000000 29 C 2.825103 2.428853 1.384902 0.000000 30 C 2.442900 2.785941 2.380717 1.390440 0.000000 31 C 1.394879 2.379049 2.720566 2.394139 1.384301 32 H 5.562534 5.495610 6.274686 7.043273 7.096468 33 H 3.042188 3.530414 3.904818 3.890320 3.441736 34 H 3.197272 3.609298 4.993645 5.877318 5.635434 35 H 2.757448 4.039665 4.998113 5.054899 4.098293 36 H 7.297765 8.317443 9.605876 10.031527 9.209328 37 H 8.304196 9.119233 10.487801 11.128469 10.478413 38 H 10.014691 10.599825 11.983991 12.808530 12.337390 39 H 8.135529 8.180034 9.467965 10.598166 10.571046 40 H 5.901251 6.141882 7.485229 8.490255 8.323364 41 H 2.145990 1.081610 2.145981 3.402847 3.867444 42 H 3.908059 3.404756 2.147565 1.083140 2.162329 43 H 3.409996 3.868854 3.377305 2.162323 1.083407 44 H 2.751701 3.991301 4.926661 4.986178 4.057921 45 H 3.461368 4.468876 5.689777 6.121494 5.430907 46 H 3.332023 3.678992 4.771179 5.476075 5.247699 47 H 4.010899 4.744711 5.668633 5.991420 5.426302 48 H 2.669887 3.208299 3.958981 4.272399 3.876164 31 32 33 34 35 31 C 0.000000 32 H 6.403833 0.000000 33 H 2.981015 4.162360 0.000000 34 H 4.435387 5.016035 4.930225 0.000000 35 H 2.822418 7.124172 4.717181 3.493631 0.000000 36 H 7.846084 8.835915 8.544028 5.240082 5.211963 37 H 9.099643 8.408647 9.218246 5.624358 6.804017 38 H 10.990376 9.128797 10.834966 7.001057 8.927120 39 H 9.425425 7.404317 9.456718 4.997819 8.073822 40 H 7.127168 6.517666 7.557938 2.755405 5.625465 41 H 3.367053 5.155422 4.111701 3.169387 4.522549 42 H 3.386882 7.802325 4.652688 6.930666 6.062248 43 H 2.135515 7.889677 3.961483 6.557046 4.570755 44 H 2.820826 5.160335 2.699840 3.631950 2.561954 45 H 4.113799 4.603261 3.798687 2.536815 3.068831 46 H 4.258238 7.388540 6.173160 2.653841 3.061584 47 H 4.433128 8.585426 6.755387 3.894691 2.513803 48 H 3.077134 7.835284 5.636218 3.748381 2.474123 36 37 38 39 40 36 H 0.000000 37 H 2.337778 0.000000 38 H 4.727470 2.457981 0.000000 39 H 6.290497 4.956782 4.302517 0.000000 40 H 4.746008 4.297443 4.956242 2.472568 0.000000 41 H 8.221194 8.792020 10.068522 7.338968 5.460260 42 H 11.095309 12.211525 13.879995 11.576980 9.511872 43 H 9.718787 11.121447 13.084506 11.532386 9.241196 44 H 5.989963 6.998335 8.943273 8.241273 6.075650 45 H 4.840166 5.445124 7.238548 6.596265 4.559186 46 H 5.814833 6.900550 8.479311 6.387324 4.046001 47 H 5.387652 7.005567 8.908717 7.560012 5.160753 48 H 6.711324 8.125344 9.938611 8.091839 5.704982 41 42 43 44 45 41 H 0.000000 42 H 4.287757 0.000000 43 H 4.950441 2.518751 0.000000 44 H 4.473827 5.983093 4.538011 0.000000 45 H 4.537886 7.176646 6.087520 1.772458 0.000000 46 H 3.519615 6.435975 6.081775 4.761743 4.410537 47 H 4.914216 6.910992 6.006244 4.907419 4.851998 48 H 3.567100 5.173593 4.573649 4.424460 4.756193 46 47 48 46 H 0.000000 47 H 1.776031 0.000000 48 H 1.774476 1.771226 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319840 0.0729928 0.0655170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5004516067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4579915383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.006482 0.003215 -0.004699 Rot= 1.000000 -0.000130 -0.000059 0.000134 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3427 1988. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3669 3668. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99679684 A.U. after 9 cycles NFock= 9 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 0.000103994 0.000181138 0.000145117 2 9 0.000046609 0.000048939 0.000006252 3 9 -0.000000254 -0.000000002 0.000015957 4 8 0.000061280 0.000026271 -0.000017331 5 7 0.000093308 -0.000021993 0.000004840 6 7 0.000006668 0.000006343 -0.000094979 7 7 0.000004358 -0.000013107 0.000012282 8 7 0.000199307 0.000039866 -0.000013004 9 7 -0.000030450 0.000081879 0.000265033 10 6 0.000099485 0.000029662 0.000086313 11 6 -0.000032806 0.000049606 -0.000053287 12 6 -0.000090777 0.000150858 0.000020727 13 6 0.000083473 -0.000120479 0.000106192 14 6 -0.000122775 -0.000060658 -0.000020212 15 6 -0.000000151 0.000008959 -0.000051853 16 6 -0.000154869 -0.000107501 -0.000041353 17 6 -0.000058641 -0.000174636 -0.000002349 18 6 -0.000053827 0.000154867 -0.000013627 19 6 0.000091155 -0.000178451 -0.000567598 20 6 -0.000071192 0.000041044 0.000004473 21 6 -0.000058127 0.000017061 0.000168975 22 6 -0.000140585 0.000074056 0.000054248 23 6 -0.000077183 0.000098179 0.000228178 24 6 0.000116341 -0.000033667 -0.000114171 25 6 0.000145382 -0.000071493 -0.000030195 26 6 0.000016532 0.000019042 0.000017795 27 6 -0.000017526 0.000019358 0.000019253 28 6 0.000061948 -0.000027947 -0.000067063 29 6 -0.000067714 0.000044640 0.000053180 30 6 -0.000009296 0.000025029 -0.000019379 31 6 -0.000028158 -0.000094991 -0.000072499 32 1 0.000008823 -0.000009707 0.000010823 33 1 -0.000003867 -0.000013428 0.000027902 34 1 -0.000120743 -0.000015912 -0.000033425 35 1 0.000021411 -0.000120218 0.000032890 36 1 -0.000027735 -0.000025886 -0.000001637 37 1 0.000020343 -0.000025923 0.000018381 38 1 -0.000048696 0.000019580 0.000002684 39 1 0.000012915 -0.000004733 -0.000044805 40 1 0.000032244 -0.000018714 0.000006564 41 1 -0.000001128 -0.000020514 0.000001202 42 1 -0.000003389 0.000004554 -0.000011347 43 1 0.000012284 -0.000000725 -0.000001929 44 1 -0.000011123 -0.000060102 0.000048589 45 1 -0.000044416 0.000021899 -0.000055626 46 1 0.000005266 -0.000002371 0.000013727 47 1 0.000036565 0.000047518 -0.000006193 48 1 -0.000004264 0.000012810 -0.000037714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567598 RMS 0.000086213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000538251 RMS 0.000060869 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= -6.97D-06 DEPred=-1.26D-05 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 4.2426D-01 9.5896D-02 Trust test= 5.53D-01 RLast= 3.20D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00294 0.00533 0.00732 0.00838 Eigenvalues --- 0.01090 0.01107 0.01270 0.01497 0.01624 Eigenvalues --- 0.01647 0.01757 0.01797 0.01891 0.01987 Eigenvalues --- 0.02107 0.02113 0.02157 0.02163 0.02191 Eigenvalues --- 0.02191 0.02207 0.02210 0.02218 0.02219 Eigenvalues --- 0.02222 0.02243 0.02251 0.02255 0.02263 Eigenvalues --- 0.02273 0.02279 0.02381 0.02455 0.02483 Eigenvalues --- 0.02535 0.03011 0.03571 0.04407 0.04700 Eigenvalues --- 0.05137 0.05446 0.05461 0.05613 0.05627 Eigenvalues --- 0.05888 0.06871 0.08006 0.09475 0.12598 Eigenvalues --- 0.15551 0.15900 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16018 0.16058 0.16451 0.17706 Eigenvalues --- 0.18555 0.19160 0.20825 0.21872 0.22040 Eigenvalues --- 0.22370 0.22812 0.23204 0.23512 0.23652 Eigenvalues --- 0.23874 0.24046 0.24533 0.24902 0.24995 Eigenvalues --- 0.24998 0.24999 0.25148 0.25296 0.25989 Eigenvalues --- 0.26968 0.27834 0.28928 0.29389 0.30039 Eigenvalues --- 0.30743 0.32091 0.33140 0.34494 0.34517 Eigenvalues --- 0.34626 0.34691 0.34847 0.34984 0.35203 Eigenvalues --- 0.35395 0.35499 0.35510 0.35557 0.35569 Eigenvalues --- 0.35612 0.35800 0.35894 0.36035 0.36139 Eigenvalues --- 0.38248 0.39639 0.40158 0.41963 0.42597 Eigenvalues --- 0.43191 0.43411 0.43675 0.45840 0.46734 Eigenvalues --- 0.46800 0.46830 0.46981 0.47145 0.47540 Eigenvalues --- 0.47880 0.48218 0.48470 0.50229 0.52040 Eigenvalues --- 0.52692 0.53649 0.54009 0.56059 0.59696 Eigenvalues --- 0.64095 0.64451 1.28123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.75526504D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68481 0.30266 0.00604 0.00112 0.00537 Iteration 1 RMS(Cart)= 0.00280357 RMS(Int)= 0.00001524 Iteration 2 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27579 0.00002 -0.00011 0.00012 0.00002 3.27580 R2 3.24677 -0.00004 -0.00013 0.00027 0.00014 3.24691 R3 2.56004 -0.00002 -0.00019 0.00042 0.00023 2.56027 R4 2.54122 -0.00001 0.00038 -0.00084 -0.00046 2.54076 R5 2.65395 -0.00006 0.00047 -0.00115 -0.00068 2.65328 R6 1.84079 0.00000 0.00022 -0.00041 -0.00019 1.84060 R7 2.55563 0.00002 -0.00007 0.00012 0.00005 2.55568 R8 2.54024 0.00003 -0.00015 0.00035 0.00021 2.54044 R9 2.73516 0.00016 0.00042 -0.00078 -0.00036 2.73480 R10 2.49447 0.00001 -0.00001 0.00006 0.00005 2.49452 R11 2.56889 0.00003 0.00008 -0.00019 -0.00011 2.56877 R12 2.49703 0.00007 0.00015 -0.00031 -0.00016 2.49687 R13 2.46187 0.00007 0.00008 -0.00008 0.00000 2.46187 R14 2.60713 0.00004 0.00004 -0.00008 -0.00004 2.60709 R15 2.19167 0.00011 0.00008 -0.00015 -0.00007 2.19159 R16 2.04244 0.00001 -0.00002 0.00006 0.00004 2.04247 R17 2.04187 -0.00002 -0.00004 0.00008 0.00003 2.04190 R18 2.93545 0.00012 0.00007 0.00002 0.00009 2.93554 R19 2.06068 -0.00004 -0.00011 0.00023 0.00012 2.06080 R20 2.06053 -0.00006 -0.00008 0.00012 0.00004 2.06057 R21 2.95460 0.00007 0.00003 0.00006 0.00010 2.95469 R22 2.88395 0.00006 -0.00009 0.00026 0.00017 2.88412 R23 2.90175 0.00000 0.00003 -0.00005 -0.00001 2.90174 R24 2.84670 0.00004 -0.00005 0.00020 0.00015 2.84686 R25 2.06409 -0.00010 -0.00009 0.00008 -0.00001 2.06408 R26 2.06361 0.00001 0.00002 -0.00004 -0.00001 2.06360 R27 2.06442 -0.00006 -0.00003 0.00001 -0.00002 2.06440 R28 2.06403 0.00004 -0.00002 0.00010 0.00008 2.06410 R29 2.58131 0.00000 0.00001 -0.00003 -0.00002 2.58130 R30 2.04044 0.00002 0.00000 0.00001 0.00001 2.04045 R31 2.78671 -0.00001 0.00004 -0.00012 -0.00007 2.78664 R32 2.71292 -0.00011 -0.00009 0.00012 0.00003 2.71295 R33 2.64575 0.00013 0.00009 -0.00010 -0.00001 2.64574 R34 2.64493 0.00019 0.00010 -0.00006 0.00003 2.64496 R35 2.61856 -0.00009 0.00005 -0.00019 -0.00014 2.61841 R36 2.04931 -0.00002 -0.00005 0.00010 0.00005 2.04936 R37 2.64462 0.00020 0.00006 0.00004 0.00010 2.64472 R38 2.04820 0.00001 -0.00003 0.00009 0.00005 2.04825 R39 2.64378 0.00008 0.00006 -0.00009 -0.00002 2.64375 R40 2.61955 -0.00010 0.00003 -0.00015 -0.00012 2.61942 R41 2.04837 0.00003 -0.00003 0.00009 0.00007 2.04844 R42 2.04768 0.00000 -0.00001 0.00003 0.00002 2.04770 R43 2.63376 0.00001 0.00003 -0.00009 -0.00006 2.63370 R44 2.63594 0.00002 0.00000 0.00003 0.00003 2.63597 R45 2.61778 0.00005 -0.00008 0.00022 0.00014 2.61792 R46 2.04395 0.00001 0.00002 -0.00004 -0.00001 2.04393 R47 2.61709 0.00005 -0.00001 0.00005 0.00004 2.61712 R48 2.62755 -0.00004 -0.00002 0.00003 0.00001 2.62756 R49 2.04684 0.00001 0.00000 0.00000 0.00000 2.04684 R50 2.61595 0.00000 0.00005 -0.00013 -0.00008 2.61587 R51 2.04734 -0.00001 -0.00002 0.00004 0.00002 2.04737 A1 1.56310 0.00005 -0.00006 0.00025 0.00019 1.56329 A2 1.86146 -0.00018 -0.00009 -0.00035 -0.00044 1.86102 A3 1.91283 -0.00004 0.00031 -0.00072 -0.00041 1.91241 A4 2.11239 0.00000 -0.00017 0.00054 0.00038 2.11276 A5 2.25596 0.00004 -0.00016 0.00026 0.00010 2.25607 A6 1.78813 0.00008 -0.00048 0.00111 0.00064 1.78876 A7 1.78560 0.00004 -0.00044 0.00101 0.00057 1.78616 A8 1.95789 -0.00007 -0.00013 0.00024 0.00011 1.95800 A9 2.00921 -0.00007 0.00054 -0.00124 -0.00071 2.00851 A10 2.12273 0.00003 -0.00030 0.00063 0.00033 2.12307 A11 2.15122 0.00005 -0.00024 0.00061 0.00037 2.15159 A12 1.92900 -0.00001 0.00007 -0.00015 -0.00009 1.92891 A13 2.14456 -0.00002 0.00005 -0.00009 -0.00004 2.14452 A14 2.20960 0.00003 -0.00012 0.00025 0.00013 2.20973 A15 1.95446 0.00001 0.00016 -0.00014 0.00002 1.95448 A16 1.90068 0.00004 -0.00017 0.00060 0.00042 1.90111 A17 1.85971 0.00000 -0.00005 0.00007 0.00002 1.85973 A18 1.93118 0.00000 0.00044 -0.00093 -0.00049 1.93069 A19 1.91803 -0.00003 -0.00030 0.00041 0.00011 1.91814 A20 1.89767 -0.00003 -0.00011 0.00004 -0.00007 1.89760 A21 1.91355 0.00003 -0.00034 0.00082 0.00048 1.91403 A22 1.92974 -0.00009 0.00003 -0.00031 -0.00028 1.92946 A23 1.86945 0.00001 0.00006 -0.00027 -0.00020 1.86924 A24 1.91476 0.00004 -0.00008 0.00039 0.00031 1.91507 A25 1.90825 -0.00003 0.00028 -0.00054 -0.00026 1.90798 A26 1.92752 0.00004 0.00006 -0.00011 -0.00004 1.92748 A27 1.94456 -0.00007 0.00023 -0.00077 -0.00055 1.94401 A28 1.92735 -0.00013 -0.00027 0.00034 0.00008 1.92742 A29 1.88417 0.00011 0.00014 0.00004 0.00018 1.88435 A30 1.91399 0.00016 0.00004 0.00015 0.00019 1.91418 A31 1.90263 -0.00005 -0.00007 0.00003 -0.00003 1.90259 A32 1.88996 -0.00002 -0.00009 0.00023 0.00014 1.89010 A33 1.92257 -0.00001 0.00032 -0.00081 -0.00048 1.92209 A34 1.92564 -0.00002 -0.00022 0.00047 0.00025 1.92589 A35 1.92886 0.00001 -0.00002 0.00009 0.00007 1.92893 A36 1.89867 0.00001 -0.00009 0.00022 0.00013 1.89880 A37 1.89650 0.00001 0.00013 -0.00028 -0.00015 1.89635 A38 1.89086 0.00000 -0.00013 0.00032 0.00019 1.89104 A39 1.98478 -0.00001 0.00013 -0.00033 -0.00020 1.98458 A40 2.14528 0.00012 -0.00001 0.00049 0.00048 2.14576 A41 2.15300 -0.00012 -0.00011 -0.00014 -0.00026 2.15274 A42 1.92614 -0.00005 0.00009 -0.00034 -0.00025 1.92590 A43 2.10996 0.00001 -0.00015 0.00033 0.00018 2.11014 A44 2.24684 0.00004 0.00008 0.00001 0.00009 2.24693 A45 1.99276 0.00008 -0.00004 0.00018 0.00014 1.99290 A46 2.08193 -0.00006 0.00003 -0.00018 -0.00014 2.08178 A47 2.20846 -0.00002 0.00000 0.00000 0.00000 2.20846 A48 2.11339 0.00000 -0.00005 0.00009 0.00005 2.11344 A49 2.09060 -0.00006 0.00000 -0.00009 -0.00009 2.09051 A50 2.07919 0.00006 0.00005 0.00000 0.00004 2.07924 A51 2.10644 -0.00006 -0.00004 -0.00002 -0.00005 2.10639 A52 2.09992 0.00006 0.00011 -0.00011 0.00000 2.09992 A53 2.07666 0.00000 -0.00007 0.00012 0.00005 2.07672 A54 2.08816 -0.00004 -0.00010 0.00019 0.00009 2.08825 A55 2.09952 -0.00004 -0.00013 0.00018 0.00005 2.09957 A56 2.09546 0.00007 0.00023 -0.00037 -0.00014 2.09532 A57 2.09193 0.00007 -0.00003 0.00026 0.00023 2.09216 A58 2.09327 -0.00018 -0.00020 0.00009 -0.00011 2.09316 A59 2.09797 0.00011 0.00023 -0.00035 -0.00012 2.09785 A60 2.08827 -0.00008 -0.00019 0.00029 0.00010 2.08837 A61 2.09522 0.00008 0.00024 -0.00039 -0.00015 2.09507 A62 2.09969 0.00001 -0.00005 0.00010 0.00005 2.09974 A63 2.10628 0.00001 0.00006 -0.00012 -0.00006 2.10623 A64 2.08502 0.00004 0.00010 -0.00012 -0.00001 2.08500 A65 2.09187 -0.00004 -0.00016 0.00023 0.00007 2.09194 A66 2.09908 0.00000 -0.00003 0.00001 -0.00002 2.09906 A67 2.13975 0.00004 0.00008 -0.00010 -0.00002 2.13973 A68 2.04392 -0.00003 -0.00005 0.00008 0.00003 2.04396 A69 2.09297 0.00001 -0.00002 0.00006 0.00004 2.09301 A70 2.08883 -0.00001 0.00016 -0.00039 -0.00023 2.08860 A71 2.10137 0.00000 -0.00013 0.00032 0.00019 2.10156 A72 2.06902 0.00000 -0.00016 0.00034 0.00018 2.06920 A73 2.07588 0.00003 0.00004 -0.00006 -0.00002 2.07586 A74 2.13828 -0.00003 0.00012 -0.00027 -0.00016 2.13812 A75 2.06199 0.00002 -0.00009 0.00020 0.00012 2.06210 A76 2.10244 0.00000 0.00021 -0.00045 -0.00024 2.10219 A77 2.11876 -0.00001 -0.00012 0.00025 0.00013 2.11889 A78 2.08169 -0.00001 0.00001 -0.00004 -0.00003 2.08166 A79 2.11838 0.00000 -0.00013 0.00027 0.00015 2.11852 A80 2.08311 0.00001 0.00012 -0.00023 -0.00012 2.08300 A81 2.08395 -0.00001 -0.00003 0.00006 0.00003 2.08398 A82 2.05168 -0.00003 0.00000 -0.00003 -0.00003 2.05165 A83 2.14752 0.00004 0.00003 -0.00003 0.00000 2.14751 A84 3.14755 -0.00054 -0.00301 -0.01233 -0.01534 3.13221 A85 3.14432 -0.00015 -0.00121 -0.00247 -0.00368 3.14064 D1 0.00252 -0.00012 -0.00161 -0.00010 -0.00171 0.00081 D2 3.12729 -0.00005 -0.00113 0.00134 0.00021 3.12750 D3 0.00574 0.00012 0.00152 0.00036 0.00188 0.00762 D4 -3.11419 0.00004 0.00044 0.00058 0.00101 -3.11317 D5 1.25731 0.00005 0.00244 -0.00280 -0.00036 1.25694 D6 -0.85602 0.00004 0.00275 -0.00362 -0.00088 -0.85690 D7 -2.95708 0.00004 0.00262 -0.00315 -0.00054 -2.95762 D8 0.00515 0.00002 0.00029 -0.00036 -0.00007 0.00508 D9 3.08464 0.00003 0.00012 0.00088 0.00099 3.08564 D10 -0.00630 -0.00001 -0.00022 0.00028 0.00007 -0.00623 D11 -3.14071 0.00001 0.00055 -0.00121 -0.00066 -3.14137 D12 -3.07917 -0.00002 -0.00002 -0.00110 -0.00112 -3.08029 D13 0.06961 -0.00001 0.00074 -0.00259 -0.00185 0.06776 D14 -1.58709 0.00004 0.00114 -0.00088 0.00026 -1.58683 D15 2.55467 0.00000 0.00059 -0.00002 0.00057 2.55524 D16 0.51057 0.00001 0.00083 -0.00041 0.00042 0.51099 D17 1.47893 0.00005 0.00094 0.00060 0.00154 1.48047 D18 -0.66250 0.00001 0.00039 0.00145 0.00185 -0.66065 D19 -2.70660 0.00002 0.00064 0.00107 0.00170 -2.70490 D20 -0.00252 -0.00002 -0.00029 0.00034 0.00005 -0.00246 D21 3.13189 0.00000 0.00005 -0.00014 -0.00010 3.13179 D22 -0.00108 0.00001 0.00017 -0.00018 -0.00002 -0.00110 D23 -3.13535 0.00000 -0.00017 0.00031 0.00014 -3.13522 D24 0.00438 0.00000 0.00003 -0.00007 -0.00003 0.00435 D25 3.13845 -0.00002 -0.00077 0.00150 0.00074 3.13919 D26 -0.01007 0.00008 0.00123 -0.00019 0.00104 -0.00903 D27 -3.13475 0.00001 0.00075 -0.00165 -0.00090 -3.13565 D28 0.01483 0.00002 -0.00001 0.00049 0.00047 0.01530 D29 -3.13610 -0.00001 -0.00035 0.00015 -0.00021 -3.13631 D30 0.95090 0.00000 -0.00083 -0.00087 -0.00171 0.94919 D31 3.07325 -0.00007 -0.00107 -0.00048 -0.00155 3.07170 D32 -1.09371 -0.00002 -0.00087 -0.00071 -0.00158 -1.09529 D33 3.07491 0.00006 -0.00063 -0.00086 -0.00149 3.07342 D34 -1.08592 -0.00001 -0.00087 -0.00047 -0.00134 -1.08726 D35 1.03030 0.00004 -0.00067 -0.00070 -0.00137 1.02894 D36 -1.11240 0.00001 -0.00068 -0.00114 -0.00182 -1.11422 D37 1.00995 -0.00006 -0.00092 -0.00075 -0.00167 1.00829 D38 3.12618 -0.00001 -0.00072 -0.00098 -0.00169 3.12448 D39 -1.04184 -0.00004 -0.00110 0.00191 0.00081 -1.04103 D40 1.08967 0.00003 -0.00108 0.00181 0.00073 1.09040 D41 -3.13040 0.00000 -0.00125 0.00230 0.00105 -3.12934 D42 3.12874 -0.00004 -0.00064 0.00083 0.00019 3.12893 D43 -1.02294 0.00003 -0.00061 0.00073 0.00011 -1.02283 D44 1.04018 0.00000 -0.00078 0.00122 0.00044 1.04061 D45 1.02415 -0.00005 -0.00097 0.00132 0.00035 1.02450 D46 -3.12753 0.00002 -0.00094 0.00121 0.00027 -3.12726 D47 -1.06441 -0.00001 -0.00111 0.00171 0.00060 -1.06382 D48 -0.02986 -0.00002 -0.00021 0.00209 0.00188 -0.02797 D49 -3.13891 -0.00002 -0.00042 0.00252 0.00210 -3.13682 D50 2.04238 0.00001 -0.00043 0.00262 0.00219 2.04457 D51 -1.06668 0.00000 -0.00065 0.00305 0.00240 -1.06427 D52 -2.13233 0.00006 -0.00032 0.00269 0.00237 -2.12996 D53 1.04180 0.00006 -0.00053 0.00312 0.00259 1.04438 D54 1.00593 -0.00005 0.00054 -0.00116 -0.00062 1.00532 D55 3.10244 -0.00005 0.00050 -0.00111 -0.00061 3.10183 D56 -1.08993 -0.00005 0.00018 -0.00035 -0.00017 -1.09010 D57 -1.13327 0.00005 0.00070 -0.00118 -0.00048 -1.13375 D58 0.96324 0.00005 0.00066 -0.00113 -0.00047 0.96277 D59 3.05405 0.00005 0.00034 -0.00037 -0.00003 3.05402 D60 3.08352 0.00001 0.00082 -0.00156 -0.00074 3.08278 D61 -1.10315 0.00001 0.00077 -0.00151 -0.00074 -1.10389 D62 0.98766 0.00000 0.00046 -0.00075 -0.00030 0.98736 D63 2.37620 0.00001 0.00178 -0.00610 -0.00432 2.37188 D64 -0.78384 0.00008 0.00231 -0.00452 -0.00221 -0.78605 D65 -1.75760 -0.00006 0.00192 -0.00674 -0.00483 -1.76243 D66 1.36555 0.00001 0.00244 -0.00516 -0.00272 1.36284 D67 0.31663 -0.00004 0.00181 -0.00648 -0.00467 0.31196 D68 -2.84341 0.00003 0.00234 -0.00490 -0.00256 -2.84597 D69 -0.01265 -0.00011 -0.00119 -0.00055 -0.00174 -0.01439 D70 3.13908 -0.00008 -0.00082 -0.00018 -0.00100 3.13808 D71 3.10511 -0.00002 0.00000 -0.00078 -0.00078 3.10432 D72 -0.02634 0.00001 0.00037 -0.00041 -0.00004 -0.02639 D73 2.82867 0.00003 0.00025 0.00088 0.00113 2.82981 D74 -0.31087 0.00003 0.00029 0.00083 0.00111 -0.30976 D75 -0.32352 0.00000 -0.00014 0.00049 0.00036 -0.32316 D76 2.82012 0.00000 -0.00010 0.00044 0.00034 2.82046 D77 3.13231 0.00000 0.00016 -0.00032 -0.00016 3.13215 D78 -0.02825 0.00001 0.00036 -0.00066 -0.00030 -0.02855 D79 -0.01132 0.00000 0.00012 -0.00027 -0.00014 -0.01146 D80 3.11131 0.00001 0.00032 -0.00060 -0.00028 3.11103 D81 -3.13589 0.00000 -0.00015 0.00027 0.00012 -3.13577 D82 -0.00069 0.00000 -0.00022 0.00046 0.00024 -0.00045 D83 0.00771 0.00000 -0.00012 0.00022 0.00011 0.00782 D84 -3.14028 0.00000 -0.00018 0.00041 0.00022 -3.14005 D85 0.00724 0.00000 -0.00002 0.00002 0.00000 0.00724 D86 3.13896 0.00001 0.00004 0.00002 0.00006 3.13902 D87 -3.11564 -0.00001 -0.00022 0.00036 0.00014 -3.11550 D88 0.01608 0.00000 -0.00016 0.00036 0.00020 0.01628 D89 3.13798 0.00001 -0.00011 0.00047 0.00036 3.13834 D90 0.00054 0.00000 -0.00009 0.00026 0.00018 0.00071 D91 0.00624 0.00000 -0.00017 0.00047 0.00030 0.00654 D92 -3.13121 0.00000 -0.00015 0.00026 0.00012 -3.13109 D93 -3.14153 -0.00001 0.00012 -0.00052 -0.00040 3.14125 D94 0.00305 -0.00001 0.00017 -0.00053 -0.00036 0.00269 D95 -0.00409 0.00000 0.00010 -0.00031 -0.00021 -0.00430 D96 3.14049 0.00000 0.00015 -0.00032 -0.00017 3.14032 D97 -0.00010 0.00000 0.00001 0.00007 0.00007 -0.00003 D98 -3.13527 0.00000 0.00008 -0.00012 -0.00005 -3.13531 D99 3.13850 0.00000 -0.00004 0.00008 0.00003 3.13853 D100 0.00333 0.00000 0.00002 -0.00011 -0.00009 0.00324 D101 -3.10942 0.00000 -0.00001 0.00003 0.00003 -3.10940 D102 0.02689 0.00001 0.00028 -0.00051 -0.00023 0.02666 D103 0.00138 0.00001 0.00020 -0.00038 -0.00018 0.00120 D104 3.13769 0.00001 0.00048 -0.00092 -0.00043 3.13725 D105 -0.02339 0.00004 0.00017 0.00059 0.00076 -0.02263 D106 3.10859 -0.00001 0.00009 -0.00037 -0.00027 3.10831 D107 -3.13342 0.00004 -0.00004 0.00101 0.00097 -3.13245 D108 -0.00144 -0.00001 -0.00012 0.00005 -0.00006 -0.00150 D109 3.13941 0.00000 -0.00011 0.00018 0.00007 3.13948 D110 -0.00036 0.00000 -0.00019 0.00051 0.00032 -0.00004 D111 0.00314 -0.00001 -0.00040 0.00073 0.00033 0.00347 D112 -3.13663 0.00000 -0.00047 0.00106 0.00058 -3.13605 D113 -3.14045 0.00000 0.00000 0.00004 0.00004 -3.14041 D114 0.00048 0.00000 0.00002 -0.00001 0.00001 0.00049 D115 -0.00068 -0.00001 0.00008 -0.00029 -0.00022 -0.00090 D116 3.14024 -0.00001 0.00010 -0.00034 -0.00024 3.14000 D117 0.00065 0.00000 0.00001 -0.00004 -0.00003 0.00062 D118 3.14130 -0.00001 -0.00006 -0.00005 -0.00012 3.14118 D119 -3.14027 0.00000 -0.00001 0.00000 0.00000 -3.14028 D120 0.00037 -0.00001 -0.00008 -0.00001 -0.00009 0.00028 D121 3.13257 -0.00004 -0.00006 -0.00078 -0.00085 3.13172 D122 0.00043 0.00001 0.00001 0.00016 0.00017 0.00059 D123 -0.00810 -0.00003 0.00001 -0.00077 -0.00076 -0.00886 D124 -3.14024 0.00002 0.00009 0.00017 0.00026 -3.13999 Item Value Threshold Converged? Maximum Force 0.000538 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.020052 0.000006 NO RMS Displacement 0.002803 0.000004 NO Predicted change in Energy=-5.497994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993205 7.922592 6.674553 2 9 0 -2.007958 10.815598 2.838013 3 9 0 2.406154 9.471031 -0.004666 4 8 0 1.073227 8.394314 4.467386 5 7 0 1.117955 11.167651 5.085474 6 7 0 2.148929 10.905636 5.920606 7 7 0 2.705581 12.543249 4.464641 8 7 0 -0.510427 7.358286 6.485993 9 7 0 3.784379 4.287465 11.989278 10 6 0 3.072153 11.754895 5.509589 11 6 0 1.470323 12.139504 4.226054 12 6 0 -0.104910 10.395942 5.144122 13 6 0 -0.064674 9.169308 4.191830 14 6 0 -1.364478 8.319015 4.371331 15 6 0 -1.372575 7.103742 3.432762 16 6 0 -1.498326 7.857954 5.799276 17 6 0 -2.209431 7.231793 8.038618 18 6 0 -0.890447 7.005896 7.764563 19 6 0 2.998490 4.746134 11.270251 20 6 0 0.110367 6.429121 8.681202 21 6 0 -0.107626 6.399818 10.063882 22 6 0 0.833567 5.845753 10.916565 23 6 0 2.018245 5.317746 10.390810 24 6 0 2.251802 5.349723 9.011800 25 6 0 1.301289 5.902606 8.167865 26 6 0 0.060520 9.653439 2.749867 27 6 0 1.184937 9.326360 1.994165 28 6 0 1.309001 9.801436 0.698755 29 6 0 0.348622 10.603380 0.104984 30 6 0 -0.778702 10.936163 0.847774 31 6 0 -0.901235 10.460377 2.141907 32 1 0 4.041502 11.812190 5.984220 33 1 0 0.805143 12.516947 3.462766 34 1 0 0.909583 7.952105 5.319650 35 1 0 -2.219396 8.956552 4.135314 36 1 0 -2.758086 7.016490 8.943332 37 1 0 -1.010729 6.827900 10.484877 38 1 0 0.659356 5.828557 11.986223 39 1 0 3.170804 4.941090 8.607471 40 1 0 1.476180 5.923824 7.098688 41 1 0 1.958554 8.706181 2.426323 42 1 0 0.480468 10.957577 -0.910080 43 1 0 -1.562138 11.560489 0.435171 44 1 0 -0.945389 11.045782 4.898046 45 1 0 -0.211806 10.061136 6.176337 46 1 0 -0.491707 6.483972 3.612870 47 1 0 -2.267683 6.500342 3.600389 48 1 0 -1.365568 7.425946 2.389113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905022 0.000000 3 F 8.727125 5.419692 0.000000 4 O 4.650804 4.243957 4.789077 0.000000 5 N 5.473318 3.866051 5.517926 2.841730 0.000000 6 N 5.992372 5.175925 6.101894 3.094466 1.352407 7 N 7.662268 5.277134 5.431656 4.458503 2.190493 8 N 2.553073 5.244365 7.422856 2.766964 4.373138 9 N 9.348587 12.645684 13.138628 8.988627 10.104913 10 C 7.268580 5.816109 6.005548 4.046653 2.084135 11 C 6.610641 3.972131 5.088764 3.773907 1.344345 12 C 4.099016 3.019245 5.802665 2.419192 1.447194 13 C 4.036646 2.884344 4.879201 1.404054 2.488089 14 C 2.848637 2.999676 5.890174 2.440758 3.845413 15 C 3.715665 3.812521 5.630165 2.952621 5.044755 16 C 1.733479 4.216214 7.178630 2.945250 4.278847 17 C 1.718190 6.319062 9.540032 4.988085 5.939994 18 C 2.539693 6.327208 8.792348 4.081065 5.341479 19 C 8.192114 11.532803 12.239251 7.955804 9.111737 20 C 3.986132 7.607321 9.485154 4.748192 6.033088 21 C 4.704568 8.678915 10.822527 6.057491 7.001345 22 C 6.078825 9.901345 11.614171 6.938625 7.899690 23 C 6.760947 10.172582 11.201168 6.741311 7.948490 24 C 6.292255 9.281002 9.914921 5.595559 7.109848 25 C 4.975238 7.968433 8.985802 4.467008 6.103723 26 C 5.265381 2.374233 3.622529 2.358144 2.977594 27 C 6.429111 3.622774 2.346833 2.645375 3.598754 28 C 7.599290 4.075189 1.344512 4.029661 4.598516 29 C 7.843066 3.614962 2.351101 4.943236 5.071051 30 C 6.923655 2.342362 3.607849 4.795021 4.648548 31 C 5.600141 1.354836 4.065144 3.684422 3.638949 32 H 8.068001 6.891138 6.634918 4.774235 3.125749 33 H 6.771346 3.346407 4.885072 4.251732 2.133455 34 H 4.131390 4.782276 5.735434 0.974003 3.230788 35 H 2.848788 2.276785 6.228951 3.356747 4.114568 36 H 2.454314 7.229858 10.618889 6.050740 6.865778 37 H 4.432508 8.681632 11.344238 6.557951 7.246950 38 H 6.777906 10.755226 12.653076 7.955332 8.737081 39 H 7.114810 9.727079 9.760838 5.784884 7.442359 40 H 4.914302 7.363561 7.994070 3.631727 5.628417 41 H 6.571254 4.511357 2.587479 2.246554 3.719748 42 H 8.877173 4.501180 2.595739 5.986553 6.033008 43 H 7.362890 2.554852 4.506288 5.764423 5.381686 44 H 4.135680 2.329329 6.144044 3.360143 2.075420 45 H 3.543694 3.865201 6.738452 2.711110 2.045146 46 H 4.207258 4.654289 5.514225 2.613164 5.166858 47 H 3.464053 4.389773 6.608038 3.937066 5.954141 48 H 4.610950 3.479068 4.913088 3.347339 5.238187 6 7 8 9 10 6 N 0.000000 7 N 2.260857 0.000000 8 N 4.469398 6.427473 0.000000 9 N 9.127083 11.222385 7.626365 0.000000 10 C 1.320046 1.359336 5.754860 9.912424 0.000000 11 C 2.203280 1.321285 5.647188 11.281711 2.088359 12 C 2.437725 3.601594 3.345507 9.964748 3.474773 13 C 3.302051 4.374039 2.956634 9.972352 4.273340 14 C 4.629783 5.866706 2.474712 10.039783 5.725784 15 C 5.748457 6.876363 3.182815 10.379766 6.760329 16 C 4.754530 6.434755 1.302764 8.886590 6.013265 17 C 6.080986 8.071072 2.305050 7.759029 7.399295 18 C 5.276926 7.381272 1.379614 6.862367 6.583320 19 C 8.202433 10.353604 6.482666 1.159741 9.072672 20 C 5.640550 7.867469 2.463265 5.387803 6.869874 21 C 6.523892 8.775385 3.725882 4.828756 7.715532 22 C 7.231335 9.486212 4.870734 3.505177 8.316527 23 C 7.157116 9.370155 5.079919 2.595344 8.147020 24 C 6.358792 8.522288 4.247815 3.513197 7.346067 25 C 5.549682 7.732014 2.868800 4.835040 6.667209 26 C 3.997879 4.276424 4.421804 11.314925 4.593705 27 C 4.340545 4.331741 5.188843 11.491294 4.670929 28 C 5.403006 4.863113 6.539987 12.806533 5.483506 29 C 6.095402 5.322119 7.210123 13.889984 6.160631 30 C 5.857097 5.273014 6.683015 13.753545 6.101797 31 C 4.876507 4.768917 5.352269 12.531182 5.367017 32 H 2.099458 2.151337 6.388200 9.630593 1.080830 33 H 3.231573 2.148513 6.122287 12.218904 3.147942 34 H 3.258906 5.003524 1.931167 8.134984 4.378812 35 H 5.105728 6.101495 3.316734 10.932998 6.141649 36 H 6.952778 8.969694 3.347732 7.715518 8.260434 37 H 6.887955 9.095021 4.064810 5.631172 8.105473 38 H 8.049054 10.288262 5.827606 3.484357 9.104387 39 H 6.621123 8.670195 4.888247 3.498616 7.485623 40 H 5.163228 7.229552 2.525804 5.650073 6.250901 41 H 4.133263 4.408614 4.938989 10.691529 4.476750 42 H 7.031695 6.029354 8.284846 14.892939 6.968838 43 H 6.655137 5.951123 7.441576 14.662180 6.874894 44 H 3.261913 3.969865 4.038366 10.878011 4.125224 45 H 2.520247 4.195466 2.736870 9.115649 3.754699 46 H 5.643555 6.903839 3.003267 9.657834 6.639373 47 H 6.655560 7.873818 3.485789 10.578172 7.731056 48 H 6.077119 6.860675 4.185722 11.337336 6.940500 11 12 13 14 15 11 C 0.000000 12 C 2.522740 0.000000 13 C 3.343569 1.553419 0.000000 14 C 4.759552 2.548988 1.563556 0.000000 15 C 5.836976 3.921009 2.559952 1.535535 0.000000 16 C 5.442387 2.968538 2.521685 1.506492 2.486973 17 C 7.222316 4.776918 4.811624 3.917268 4.683015 18 C 6.666949 4.356167 4.257543 3.669197 4.359647 19 C 10.325595 8.892743 8.891091 8.910447 9.278510 20 C 7.369280 5.319111 5.262483 4.931719 5.495484 21 C 8.337515 6.338222 6.492528 6.137437 6.787294 22 C 9.207589 7.409863 7.554795 7.334066 7.902968 23 C 9.210907 7.604182 7.589495 7.528914 7.943668 24 C 8.343572 6.780660 6.571713 6.590002 6.880288 25 C 7.380063 5.595577 5.324101 5.230584 5.568974 26 C 3.216705 2.512197 1.526209 2.537805 3.003509 27 C 3.602298 3.567904 2.532967 3.628385 3.681096 28 C 4.234906 4.702539 3.806329 4.778376 4.684357 29 C 4.538845 5.063757 4.350826 5.133688 5.126802 30 C 4.233075 4.382287 3.848938 4.428098 4.660719 31 C 3.575951 3.106699 2.562982 3.125757 3.627047 32 H 3.131971 4.461418 5.201747 6.635383 7.615225 33 H 1.080526 2.855489 3.534798 4.812003 5.834907 34 H 4.364022 2.651856 1.924251 2.491041 3.080311 35 H 4.873750 2.749652 2.165937 1.092265 2.154899 36 H 8.147235 5.735333 5.870764 4.953979 5.682749 37 H 8.575641 6.486532 6.780830 6.302698 7.066777 38 H 10.035235 8.261928 8.511017 8.263466 8.883498 39 H 8.596837 7.244342 6.916938 7.065694 7.217823 40 H 6.847389 5.130303 4.621388 4.609203 4.790264 41 H 3.907059 3.807835 2.724877 3.869818 3.831077 42 H 5.362522 6.108311 5.433651 6.185397 6.094759 43 H 4.888955 5.064969 4.698152 5.102900 5.374392 44 H 2.735593 1.090528 2.189876 2.808616 4.227201 45 H 3.309498 1.090408 2.180659 2.760739 4.197710 46 H 6.017524 4.218750 2.780033 2.168957 1.092008 47 H 6.794431 4.715548 3.510901 2.172027 1.092432 48 H 5.799505 4.242665 2.825141 2.174112 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431542 0.000000 18 C 2.226628 1.365963 0.000000 19 C 7.735396 6.613954 5.702649 0.000000 20 C 3.596520 2.537451 1.474627 4.228105 0.000000 21 C 4.716680 3.035039 2.503400 3.719940 1.400066 22 C 5.972716 4.411749 3.775351 2.453802 2.420782 23 C 6.316733 5.202848 4.267026 1.435631 2.792474 24 C 5.538501 4.938813 3.764603 2.454070 2.420772 25 C 4.155893 3.756141 2.486686 3.720580 1.399653 26 C 3.866868 6.244032 5.749870 10.262079 6.751255 27 C 4.882109 7.241847 6.556620 10.503009 7.366488 28 C 6.137877 8.535574 7.910642 11.839214 8.748068 29 C 6.585860 8.991873 8.552563 12.883801 9.541107 30 C 5.874573 8.214474 7.956221 12.696916 9.081105 31 C 4.528297 6.848820 6.599077 11.453693 7.748338 32 H 6.808810 8.017153 7.112960 8.885896 7.190616 33 H 5.698374 7.613076 7.193897 11.231790 8.048379 34 H 2.457017 4.199986 3.180097 7.074703 3.776010 35 H 2.120290 4.267397 4.329274 9.790877 5.699193 36 H 3.490006 1.079762 2.208548 6.611145 2.939683 37 H 4.822200 2.753942 2.728783 4.585238 2.160816 38 H 6.859472 5.077657 4.648702 2.675034 3.403709 39 H 6.180196 5.875188 4.633322 2.675462 3.403813 40 H 3.778494 4.022186 2.686111 4.594161 2.150610 41 H 4.903705 7.144492 6.285267 9.745691 6.908278 42 H 7.651062 10.059633 9.630401 13.902623 10.613038 43 H 6.518164 8.773198 8.655373 13.587999 9.855214 44 H 3.358602 5.099755 4.953849 9.790033 6.061390 45 H 2.579015 3.932401 3.509631 8.031389 4.423763 46 H 2.771548 4.805939 4.203326 8.592848 5.104262 47 H 2.696316 4.498476 4.415054 9.467661 5.610245 48 H 3.439981 5.715479 5.412730 10.251878 6.539298 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407714 1.399526 0.000000 24 C 2.788633 2.426019 1.399013 0.000000 25 C 2.413947 2.788790 2.407814 1.386139 0.000000 26 C 8.006819 9.043840 9.000829 7.907939 6.705443 27 C 8.680766 9.583700 9.341682 8.136280 7.060467 28 C 10.063968 10.967093 10.702450 9.476991 8.425470 29 C 10.819323 11.822034 11.684339 10.514485 9.381626 30 C 10.293951 11.397028 11.421867 10.346187 9.123968 31 C 8.937318 10.064737 10.149602 9.124465 7.869978 32 H 7.946866 8.379574 8.104900 7.357496 6.870244 33 H 9.045836 10.003238 10.064685 9.178981 8.132258 34 H 5.094315 5.980632 5.821137 4.712315 3.530752 35 H 6.792966 8.061205 8.386283 7.535313 6.163057 36 H 2.942933 4.261953 5.272026 5.280320 4.280258 37 H 1.084476 2.133635 3.385868 3.872864 3.401491 38 H 2.147090 1.083888 2.157047 3.407691 3.872650 39 H 3.872611 3.407786 2.156515 1.083987 2.147755 40 H 3.395201 3.872368 3.391052 2.142704 1.083594 41 H 8.241403 9.029500 8.655524 7.397318 6.423187 42 H 11.897347 12.888948 12.723308 11.533835 10.422838 43 H 11.020899 12.176093 12.284369 11.255147 10.000271 44 H 6.998049 8.150311 8.471362 7.719462 6.495501 45 H 5.341265 6.428999 6.725672 6.025498 4.852732 46 H 6.462984 7.450345 7.321230 6.161316 4.929584 47 H 6.815621 7.973247 8.116497 7.143741 5.827236 48 H 7.844580 8.947103 8.939902 7.826625 6.544208 26 27 28 29 30 26 C 0.000000 27 C 1.393693 0.000000 28 C 2.405758 1.385344 0.000000 29 C 2.825030 2.428829 1.384921 0.000000 30 C 2.442874 2.785957 2.380823 1.390446 0.000000 31 C 1.394896 2.379062 2.720668 2.394086 1.384257 32 H 5.565021 5.500895 6.280592 7.047269 7.098230 33 H 3.043413 3.532828 3.907382 3.891639 3.441748 34 H 3.196754 3.608774 4.993219 5.876792 5.634943 35 H 2.757378 4.038658 4.997335 5.054732 4.099071 36 H 7.297743 8.317082 9.605737 10.031641 9.209770 37 H 8.304314 9.118960 10.487671 11.128534 10.478808 38 H 10.014919 10.599627 11.983854 12.808565 12.337776 39 H 8.135824 8.179858 9.467685 10.598043 10.571300 40 H 5.901387 6.141517 7.484849 8.490084 8.323579 41 H 2.145812 1.081603 2.146158 3.402919 3.867455 42 H 3.907984 3.404671 2.147435 1.083141 2.162410 43 H 3.409938 3.868879 3.377453 2.162426 1.083419 44 H 2.750482 3.990894 4.925924 4.984339 4.055183 45 H 3.461369 4.470050 5.690712 6.121228 5.429606 46 H 3.330953 3.675665 4.768667 5.475485 5.248822 47 H 4.010728 4.742038 5.666513 5.991480 5.428671 48 H 2.669381 3.205095 3.956461 4.272210 3.878371 31 32 33 34 35 31 C 0.000000 32 H 6.404796 0.000000 33 H 2.980918 4.162743 0.000000 34 H 4.434923 5.015060 4.929169 0.000000 35 H 2.823599 7.125445 4.719806 3.493147 0.000000 36 H 7.846505 8.831166 8.543315 5.240061 5.212588 37 H 9.100111 8.403815 9.218063 5.624145 6.805070 38 H 10.990895 9.125066 10.835365 7.001090 8.927953 39 H 9.425897 7.406185 9.458221 4.998909 8.073313 40 H 7.127559 6.518878 7.559067 2.756798 5.624616 41 H 3.366970 5.161840 4.114184 3.168645 4.520907 42 H 3.386877 7.806580 4.653905 6.930118 6.062126 43 H 2.135413 7.890252 3.960450 6.556522 4.572039 44 H 2.817970 5.161031 2.699762 3.631737 2.563150 45 H 4.112339 4.603665 3.798507 2.537604 3.068598 46 H 4.259488 7.386690 6.172612 2.651816 3.061292 47 H 4.435789 8.585114 6.757273 3.893391 2.514248 48 H 3.079690 7.835837 5.637642 3.747160 2.474064 36 37 38 39 40 36 H 0.000000 37 H 2.337773 0.000000 38 H 4.727502 2.458030 0.000000 39 H 6.290614 4.956806 4.302433 0.000000 40 H 4.746119 4.297482 4.956236 2.472638 0.000000 41 H 8.220289 8.791181 10.067787 7.338396 5.459413 42 H 11.095501 12.211590 13.879967 11.576692 9.511597 43 H 9.719415 11.121962 13.084988 11.532722 9.241528 44 H 5.990443 7.000534 8.946335 8.244401 6.077934 45 H 4.838355 5.445696 7.240748 6.600555 4.562607 46 H 5.816689 6.900156 8.477474 6.382829 4.041939 47 H 5.390171 7.005954 8.907360 7.555082 5.156256 48 H 6.713013 8.125574 9.937630 8.088334 5.701929 41 42 43 44 45 41 H 0.000000 42 H 4.287786 0.000000 43 H 4.950458 2.519016 0.000000 44 H 4.473929 5.981236 4.534596 0.000000 45 H 4.539710 7.176361 6.085429 1.772484 0.000000 46 H 3.514240 6.435475 6.083964 4.761052 4.409740 47 H 4.909708 6.911122 6.010116 4.908503 4.851947 48 H 3.562327 5.173484 4.577224 4.424309 4.755886 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774409 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): 0.2320614 0.0729585 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4418165968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3993611861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.005225 0.000125 0.001259 Rot= 1.000000 0.000024 -0.000046 0.000121 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3633 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3142 1520. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99679516 A.U. after 8 cycles NFock= 8 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 0.000007418 0.000033476 0.000076691 2 9 0.000066944 -0.000060368 -0.000049553 3 9 0.000148931 -0.000050461 -0.000062527 4 8 0.000206315 -0.000009736 0.000103376 5 7 0.000396920 0.000224642 -0.000029139 6 7 -0.000026019 -0.000176938 0.000100409 7 7 0.000146743 0.000171536 -0.000131577 8 7 0.000236169 0.000045110 -0.000042103 9 7 0.000334640 -0.000212368 -0.000160261 10 6 -0.000246678 -0.000033799 -0.000013754 11 6 -0.000059482 -0.000064704 -0.000022958 12 6 -0.000198019 0.000011381 0.000071518 13 6 -0.000040010 0.000033717 -0.000046158 14 6 -0.000189812 -0.000043462 -0.000057861 15 6 0.000026637 -0.000002609 -0.000040943 16 6 -0.000107691 0.000045218 0.000028851 17 6 -0.000019196 -0.000010502 -0.000042596 18 6 -0.000054620 0.000043560 -0.000049315 19 6 -0.000632321 0.000390070 0.000406741 20 6 -0.000043886 0.000010211 -0.000030642 21 6 -0.000058066 0.000049658 0.000125091 22 6 -0.000040895 -0.000010385 0.000251109 23 6 0.000256857 -0.000146499 -0.000372763 24 6 0.000093566 -0.000038037 -0.000098143 25 6 0.000112996 -0.000029853 -0.000079207 26 6 -0.000033373 0.000060713 0.000048760 27 6 -0.000007025 0.000022465 -0.000022445 28 6 -0.000105942 0.000028030 0.000077028 29 6 -0.000061208 0.000018699 0.000032993 30 6 -0.000022089 0.000030570 -0.000038581 31 6 -0.000038431 -0.000041770 0.000000732 32 1 -0.000017482 -0.000019734 -0.000003211 33 1 0.000001400 0.000011199 0.000052256 34 1 -0.000061681 -0.000122314 0.000036922 35 1 0.000005500 -0.000075543 0.000036027 36 1 -0.000026565 0.000003588 -0.000004253 37 1 0.000038310 -0.000044234 0.000020712 38 1 -0.000050317 0.000016904 -0.000014093 39 1 -0.000014762 0.000001164 -0.000053362 40 1 0.000020195 -0.000019293 0.000014621 41 1 0.000009467 -0.000034140 -0.000028337 42 1 -0.000020728 0.000013709 -0.000013189 43 1 0.000028159 -0.000000656 -0.000012552 44 1 0.000077867 -0.000058661 0.000098491 45 1 -0.000038061 0.000011144 -0.000056899 46 1 -0.000009682 -0.000037281 -0.000000040 47 1 0.000030712 0.000053833 -0.000003061 48 1 -0.000021702 0.000012752 -0.000002802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632321 RMS 0.000118884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000799908 RMS 0.000077239 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.68D-06 DEPred=-5.50D-06 R=-3.06D-01 Trust test=-3.06D-01 RLast= 2.09D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00295 0.00456 0.00694 0.00873 Eigenvalues --- 0.01087 0.01107 0.01232 0.01553 0.01610 Eigenvalues --- 0.01694 0.01739 0.01797 0.01949 0.02098 Eigenvalues --- 0.02107 0.02157 0.02163 0.02186 0.02191 Eigenvalues --- 0.02198 0.02207 0.02212 0.02218 0.02221 Eigenvalues --- 0.02239 0.02243 0.02252 0.02258 0.02273 Eigenvalues --- 0.02278 0.02352 0.02414 0.02460 0.02523 Eigenvalues --- 0.02592 0.03011 0.04359 0.04493 0.05055 Eigenvalues --- 0.05407 0.05422 0.05564 0.05614 0.05882 Eigenvalues --- 0.06821 0.07652 0.08253 0.09460 0.12496 Eigenvalues --- 0.15295 0.15908 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16021 0.16068 0.16383 0.17908 Eigenvalues --- 0.18596 0.19326 0.20831 0.21842 0.22070 Eigenvalues --- 0.22296 0.22771 0.23205 0.23438 0.23637 Eigenvalues --- 0.23919 0.24150 0.24512 0.24868 0.24995 Eigenvalues --- 0.24998 0.25043 0.25157 0.25782 0.26098 Eigenvalues --- 0.26798 0.27953 0.28939 0.29402 0.30313 Eigenvalues --- 0.30783 0.32473 0.33073 0.34451 0.34512 Eigenvalues --- 0.34627 0.34647 0.34834 0.34985 0.35219 Eigenvalues --- 0.35378 0.35486 0.35506 0.35558 0.35567 Eigenvalues --- 0.35613 0.35807 0.35896 0.36042 0.36177 Eigenvalues --- 0.37331 0.39652 0.40245 0.41951 0.42596 Eigenvalues --- 0.42972 0.43447 0.43535 0.45853 0.46738 Eigenvalues --- 0.46808 0.46860 0.47020 0.47141 0.47533 Eigenvalues --- 0.47893 0.48211 0.48548 0.50282 0.52167 Eigenvalues --- 0.52208 0.53660 0.54027 0.55822 0.59651 Eigenvalues --- 0.63573 0.64566 1.28249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.81555590D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.35201 0.44728 0.16886 0.02181 0.01003 Iteration 1 RMS(Cart)= 0.00278330 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27580 0.00001 -0.00009 -0.00006 -0.00014 3.27566 R2 3.24691 -0.00007 -0.00019 0.00006 -0.00013 3.24677 R3 2.56027 -0.00010 -0.00030 0.00014 -0.00016 2.56011 R4 2.54076 0.00017 0.00059 -0.00027 0.00032 2.54108 R5 2.65328 0.00022 0.00078 -0.00044 0.00034 2.65361 R6 1.84060 0.00010 0.00029 -0.00006 0.00023 1.84083 R7 2.55568 -0.00011 -0.00006 0.00000 -0.00006 2.55562 R8 2.54044 0.00000 -0.00026 0.00014 -0.00012 2.54032 R9 2.73480 0.00022 0.00057 -0.00012 0.00044 2.73524 R10 2.49452 -0.00002 -0.00004 0.00005 0.00001 2.49454 R11 2.56877 0.00010 0.00013 -0.00006 0.00007 2.56885 R12 2.49687 0.00002 0.00025 -0.00007 0.00017 2.49704 R13 2.46187 0.00008 0.00007 0.00006 0.00014 2.46200 R14 2.60709 0.00001 0.00007 -0.00002 0.00005 2.60714 R15 2.19159 0.00021 0.00011 -0.00002 0.00009 2.19169 R16 2.04247 -0.00002 -0.00003 0.00003 -0.00001 2.04247 R17 2.04190 -0.00003 -0.00006 0.00000 -0.00006 2.04184 R18 2.93554 0.00010 0.00001 0.00018 0.00019 2.93573 R19 2.06080 -0.00012 -0.00016 0.00001 -0.00015 2.06065 R20 2.06057 -0.00005 -0.00010 -0.00001 -0.00011 2.06047 R21 2.95469 0.00005 0.00002 0.00014 0.00017 2.95486 R22 2.88412 0.00006 -0.00018 0.00020 0.00003 2.88414 R23 2.90174 0.00001 0.00003 0.00000 0.00003 2.90177 R24 2.84686 -0.00006 -0.00008 0.00012 0.00004 2.84690 R25 2.06408 -0.00006 -0.00007 -0.00005 -0.00013 2.06395 R26 2.06360 0.00002 0.00003 0.00001 0.00003 2.06363 R27 2.06440 -0.00006 -0.00002 -0.00007 -0.00009 2.06431 R28 2.06410 0.00001 -0.00006 0.00008 0.00002 2.06412 R29 2.58130 0.00004 0.00001 0.00000 0.00001 2.58131 R30 2.04045 0.00001 0.00000 0.00002 0.00002 2.04047 R31 2.78664 0.00003 0.00008 -0.00004 0.00003 2.78668 R32 2.71295 -0.00012 -0.00010 -0.00007 -0.00017 2.71278 R33 2.64574 0.00016 0.00009 0.00010 0.00019 2.64593 R34 2.64496 0.00016 0.00007 0.00014 0.00021 2.64517 R35 2.61841 -0.00003 0.00012 -0.00015 -0.00003 2.61839 R36 2.04936 -0.00004 -0.00007 0.00001 -0.00007 2.04930 R37 2.64472 0.00013 0.00000 0.00017 0.00017 2.64489 R38 2.04825 -0.00001 -0.00006 0.00004 -0.00001 2.04824 R39 2.64375 0.00012 0.00008 0.00006 0.00013 2.64389 R40 2.61942 -0.00003 0.00009 -0.00013 -0.00004 2.61939 R41 2.04844 0.00001 -0.00006 0.00007 0.00001 2.04844 R42 2.04770 -0.00001 -0.00002 0.00001 -0.00002 2.04768 R43 2.63370 0.00004 0.00007 -0.00003 0.00003 2.63373 R44 2.63597 -0.00001 -0.00002 0.00003 0.00001 2.63598 R45 2.61792 0.00000 -0.00014 0.00013 -0.00002 2.61790 R46 2.04393 0.00002 0.00003 0.00000 0.00002 2.04396 R47 2.61712 0.00005 -0.00003 0.00005 0.00002 2.61714 R48 2.62756 -0.00005 -0.00002 -0.00001 -0.00004 2.62753 R49 2.04684 0.00001 0.00000 0.00001 0.00001 2.04685 R50 2.61587 0.00003 0.00009 -0.00006 0.00003 2.61590 R51 2.04737 -0.00002 -0.00003 0.00001 -0.00003 2.04734 A1 1.56329 -0.00003 -0.00013 0.00016 0.00003 1.56331 A2 1.86102 -0.00001 0.00011 -0.00050 -0.00039 1.86062 A3 1.91241 0.00014 0.00045 -0.00025 0.00021 1.91262 A4 2.11276 -0.00013 -0.00033 0.00033 0.00000 2.11276 A5 2.25607 0.00000 -0.00017 0.00000 -0.00017 2.25589 A6 1.78876 -0.00016 -0.00068 0.00042 -0.00025 1.78851 A7 1.78616 -0.00017 -0.00063 0.00037 -0.00026 1.78590 A8 1.95800 -0.00012 -0.00015 -0.00001 -0.00016 1.95784 A9 2.00851 0.00018 0.00076 -0.00047 0.00029 2.00879 A10 2.12307 -0.00011 -0.00039 0.00018 -0.00020 2.12287 A11 2.15159 -0.00008 -0.00037 0.00029 -0.00008 2.15150 A12 1.92891 0.00001 0.00009 -0.00007 0.00002 1.92894 A13 2.14452 -0.00001 0.00004 -0.00005 0.00000 2.14452 A14 2.20973 0.00000 -0.00015 0.00012 -0.00002 2.20971 A15 1.95448 -0.00003 0.00009 0.00002 0.00011 1.95459 A16 1.90111 0.00000 -0.00039 0.00037 -0.00002 1.90108 A17 1.85973 0.00003 -0.00003 0.00009 0.00006 1.85980 A18 1.93069 0.00007 0.00064 -0.00022 0.00041 1.93110 A19 1.91814 -0.00004 -0.00028 -0.00003 -0.00031 1.91782 A20 1.89760 -0.00004 -0.00006 -0.00021 -0.00027 1.89733 A21 1.91403 -0.00006 -0.00052 0.00025 -0.00027 1.91376 A22 1.92946 -0.00001 0.00025 -0.00029 -0.00004 1.92943 A23 1.86924 0.00005 0.00014 -0.00002 0.00012 1.86936 A24 1.91507 0.00001 -0.00023 0.00025 0.00002 1.91508 A25 1.90798 0.00005 0.00031 -0.00006 0.00025 1.90824 A26 1.92748 -0.00004 0.00006 -0.00014 -0.00008 1.92740 A27 1.94401 0.00002 0.00049 -0.00048 0.00001 1.94402 A28 1.92742 -0.00021 -0.00010 -0.00023 -0.00033 1.92709 A29 1.88435 0.00010 -0.00005 0.00035 0.00030 1.88465 A30 1.91418 0.00016 -0.00007 0.00034 0.00027 1.91445 A31 1.90259 -0.00007 -0.00009 -0.00008 -0.00017 1.90242 A32 1.89010 0.00001 -0.00021 0.00013 -0.00008 1.89002 A33 1.92209 0.00005 0.00055 -0.00031 0.00024 1.92233 A34 1.92589 -0.00004 -0.00033 0.00011 -0.00022 1.92566 A35 1.92893 -0.00001 -0.00006 0.00005 -0.00001 1.92892 A36 1.89880 -0.00001 -0.00014 0.00009 -0.00005 1.89875 A37 1.89635 0.00000 0.00020 -0.00007 0.00013 1.89648 A38 1.89104 0.00001 -0.00022 0.00013 -0.00009 1.89095 A39 1.98458 0.00008 0.00018 -0.00010 0.00008 1.98466 A40 2.14576 0.00006 -0.00034 0.00060 0.00027 2.14603 A41 2.15274 -0.00015 0.00014 -0.00047 -0.00033 2.15241 A42 1.92590 0.00002 0.00021 -0.00022 -0.00001 1.92588 A43 2.11014 -0.00004 -0.00022 0.00008 -0.00014 2.11000 A44 2.24693 0.00001 0.00001 0.00016 0.00017 2.24710 A45 1.99290 0.00005 -0.00011 0.00016 0.00006 1.99295 A46 2.08178 -0.00002 0.00012 -0.00015 -0.00003 2.08175 A47 2.20846 -0.00002 -0.00001 -0.00002 -0.00003 2.20843 A48 2.11344 -0.00002 -0.00007 0.00000 -0.00007 2.11337 A49 2.09051 -0.00003 0.00005 -0.00011 -0.00005 2.09046 A50 2.07924 0.00005 0.00002 0.00010 0.00012 2.07936 A51 2.10639 -0.00001 0.00000 -0.00006 -0.00006 2.10633 A52 2.09992 0.00005 0.00010 0.00010 0.00019 2.10011 A53 2.07672 -0.00004 -0.00009 -0.00004 -0.00013 2.07659 A54 2.08825 -0.00008 -0.00015 -0.00003 -0.00018 2.08807 A55 2.09957 -0.00002 -0.00014 -0.00002 -0.00016 2.09941 A56 2.09532 0.00010 0.00029 0.00005 0.00034 2.09566 A57 2.09216 -0.00022 -0.00019 -0.00007 -0.00026 2.09191 A58 2.09316 0.00009 -0.00009 0.00001 -0.00008 2.09309 A59 2.09785 0.00013 0.00027 0.00006 0.00034 2.09819 A60 2.08837 -0.00007 -0.00023 -0.00001 -0.00024 2.08813 A61 2.09507 0.00009 0.00030 0.00003 0.00033 2.09540 A62 2.09974 -0.00002 -0.00007 -0.00002 -0.00009 2.09965 A63 2.10623 -0.00001 0.00008 -0.00007 0.00001 2.10624 A64 2.08500 0.00004 0.00010 0.00007 0.00018 2.08518 A65 2.09194 -0.00002 -0.00018 -0.00001 -0.00019 2.09175 A66 2.09906 0.00004 0.00001 0.00007 0.00007 2.09913 A67 2.13973 0.00000 0.00007 -0.00003 0.00003 2.13976 A68 2.04396 -0.00005 -0.00006 -0.00002 -0.00008 2.04387 A69 2.09301 0.00001 -0.00004 0.00004 0.00000 2.09301 A70 2.08860 0.00002 0.00027 -0.00016 0.00011 2.08871 A71 2.10156 -0.00003 -0.00022 0.00012 -0.00011 2.10146 A72 2.06920 -0.00004 -0.00023 0.00009 -0.00014 2.06906 A73 2.07586 0.00004 0.00005 0.00002 0.00007 2.07593 A74 2.13812 0.00000 0.00019 -0.00012 0.00007 2.13819 A75 2.06210 0.00000 -0.00014 0.00009 -0.00005 2.06205 A76 2.10219 0.00002 0.00032 -0.00015 0.00017 2.10236 A77 2.11889 -0.00002 -0.00018 0.00006 -0.00012 2.11877 A78 2.08166 -0.00002 0.00003 -0.00005 -0.00002 2.08164 A79 2.11852 -0.00002 -0.00019 0.00008 -0.00011 2.11842 A80 2.08300 0.00004 0.00017 -0.00004 0.00013 2.08313 A81 2.08398 -0.00004 -0.00006 -0.00004 -0.00010 2.08389 A82 2.05165 -0.00001 0.00003 -0.00002 0.00001 2.05165 A83 2.14751 0.00005 0.00003 0.00005 0.00009 2.14760 A84 3.13221 0.00080 0.00822 0.00192 0.01014 3.14235 A85 3.14064 0.00009 0.00164 -0.00121 0.00043 3.14107 D1 0.00081 -0.00004 0.00021 -0.00187 -0.00166 -0.00085 D2 3.12750 -0.00001 -0.00096 0.00026 -0.00070 3.12680 D3 0.00762 0.00003 -0.00033 0.00195 0.00162 0.00925 D4 -3.11317 0.00001 -0.00045 0.00100 0.00055 -3.11262 D5 1.25694 0.00003 0.00208 0.00137 0.00345 1.26039 D6 -0.85690 0.00006 0.00255 0.00108 0.00363 -0.85327 D7 -2.95762 0.00009 0.00225 0.00142 0.00367 -2.95395 D8 0.00508 0.00001 0.00021 0.00002 0.00023 0.00530 D9 3.08564 0.00002 -0.00059 0.00126 0.00067 3.08631 D10 -0.00623 -0.00001 -0.00018 0.00006 -0.00012 -0.00636 D11 -3.14137 0.00002 0.00088 -0.00033 0.00055 -3.14082 D12 -3.08029 -0.00001 0.00072 -0.00134 -0.00062 -3.08091 D13 0.06776 0.00002 0.00178 -0.00172 0.00005 0.06781 D14 -1.58683 0.00005 0.00064 0.00112 0.00175 -1.58507 D15 2.55524 -0.00002 0.00004 0.00113 0.00118 2.55641 D16 0.51099 0.00001 0.00033 0.00114 0.00147 0.51246 D17 1.48047 0.00006 -0.00032 0.00263 0.00231 1.48278 D18 -0.66065 -0.00001 -0.00091 0.00264 0.00173 -0.65892 D19 -2.70490 0.00002 -0.00063 0.00266 0.00203 -2.70287 D20 -0.00246 -0.00002 -0.00019 -0.00008 -0.00027 -0.00274 D21 3.13179 0.00000 0.00009 -0.00003 0.00006 3.13185 D22 -0.00110 0.00001 0.00009 0.00011 0.00020 -0.00090 D23 -3.13522 -0.00001 -0.00019 0.00006 -0.00013 -3.13535 D24 0.00435 0.00000 0.00005 -0.00009 -0.00004 0.00430 D25 3.13919 -0.00003 -0.00106 0.00031 -0.00075 3.13844 D26 -0.00903 0.00003 -0.00002 0.00124 0.00122 -0.00781 D27 -3.13565 0.00000 0.00115 -0.00091 0.00024 -3.13541 D28 0.01530 -0.00001 -0.00024 0.00033 0.00008 0.01539 D29 -3.13631 -0.00001 -0.00001 -0.00025 -0.00026 -3.13657 D30 0.94919 0.00002 0.00070 -0.00131 -0.00061 0.94858 D31 3.07170 -0.00002 0.00053 -0.00135 -0.00082 3.07088 D32 -1.09529 -0.00003 0.00066 -0.00140 -0.00075 -1.09604 D33 3.07342 0.00005 0.00072 -0.00099 -0.00028 3.07314 D34 -1.08726 0.00001 0.00054 -0.00103 -0.00049 -1.08774 D35 1.02894 0.00000 0.00067 -0.00108 -0.00041 1.02853 D36 -1.11422 0.00003 0.00087 -0.00142 -0.00055 -1.11477 D37 1.00829 -0.00002 0.00069 -0.00145 -0.00076 1.00752 D38 3.12448 -0.00003 0.00082 -0.00151 -0.00069 3.12379 D39 -1.04103 -0.00006 -0.00169 0.00066 -0.00102 -1.04206 D40 1.09040 0.00001 -0.00150 0.00060 -0.00090 1.08950 D41 -3.12934 -0.00005 -0.00183 0.00083 -0.00101 -3.13035 D42 3.12893 0.00001 -0.00104 0.00037 -0.00067 3.12825 D43 -1.02283 0.00008 -0.00086 0.00031 -0.00055 -1.02338 D44 1.04061 0.00002 -0.00119 0.00053 -0.00066 1.03996 D45 1.02450 -0.00003 -0.00132 0.00037 -0.00095 1.02355 D46 -3.12726 0.00003 -0.00114 0.00031 -0.00082 -3.12808 D47 -1.06382 -0.00002 -0.00147 0.00054 -0.00093 -1.06474 D48 -0.02797 -0.00002 -0.00094 -0.00044 -0.00138 -0.02935 D49 -3.13682 -0.00004 -0.00121 -0.00090 -0.00211 -3.13893 D50 2.04457 -0.00003 -0.00131 -0.00018 -0.00150 2.04307 D51 -1.06427 -0.00005 -0.00159 -0.00064 -0.00223 -1.06650 D52 -2.12996 -0.00001 -0.00136 0.00000 -0.00136 -2.13132 D53 1.04438 -0.00003 -0.00163 -0.00046 -0.00209 1.04229 D54 1.00532 -0.00006 0.00099 -0.00032 0.00067 1.00598 D55 3.10183 -0.00006 0.00095 -0.00033 0.00062 3.10245 D56 -1.09010 -0.00009 0.00042 -0.00007 0.00035 -1.08975 D57 -1.13375 0.00008 0.00082 0.00007 0.00089 -1.13285 D58 0.96277 0.00008 0.00079 0.00005 0.00084 0.96361 D59 3.05402 0.00005 0.00026 0.00032 0.00057 3.05460 D60 3.08278 0.00002 0.00117 -0.00023 0.00093 3.08371 D61 -1.10389 0.00002 0.00113 -0.00025 0.00088 -1.10301 D62 0.98736 0.00000 0.00060 0.00001 0.00061 0.98798 D63 2.37188 0.00000 0.00406 -0.00376 0.00030 2.37218 D64 -0.78605 0.00004 0.00278 -0.00142 0.00136 -0.78469 D65 -1.76243 -0.00001 0.00457 -0.00429 0.00027 -1.76215 D66 1.36284 0.00003 0.00329 -0.00195 0.00133 1.36417 D67 0.31196 0.00000 0.00430 -0.00412 0.00017 0.31213 D68 -2.84597 0.00004 0.00301 -0.00178 0.00123 -2.84473 D69 -0.01439 -0.00002 0.00039 -0.00172 -0.00133 -0.01572 D70 3.13808 -0.00002 0.00014 -0.00109 -0.00095 3.13713 D71 3.10432 0.00000 0.00052 -0.00067 -0.00015 3.10417 D72 -0.02639 0.00000 0.00027 -0.00005 0.00022 -0.02617 D73 2.82981 0.00001 -0.00059 0.00134 0.00074 2.83055 D74 -0.30976 0.00001 -0.00054 0.00137 0.00082 -0.30893 D75 -0.32316 0.00001 -0.00033 0.00068 0.00035 -0.32281 D76 2.82046 0.00001 -0.00029 0.00071 0.00043 2.82089 D77 3.13215 0.00000 0.00023 -0.00008 0.00015 3.13230 D78 -0.02855 0.00001 0.00048 -0.00005 0.00043 -0.02812 D79 -0.01146 0.00000 0.00019 -0.00011 0.00007 -0.01139 D80 3.11103 0.00001 0.00044 -0.00009 0.00035 3.11138 D81 -3.13577 0.00000 -0.00021 0.00003 -0.00018 -3.13594 D82 -0.00045 -0.00001 -0.00035 0.00009 -0.00025 -0.00071 D83 0.00782 0.00000 -0.00016 0.00006 -0.00010 0.00772 D84 -3.14005 0.00000 -0.00030 0.00012 -0.00018 -3.14023 D85 0.00724 0.00000 -0.00001 0.00005 0.00004 0.00728 D86 3.13902 0.00000 0.00000 0.00012 0.00011 3.13914 D87 -3.11550 -0.00001 -0.00026 0.00003 -0.00024 -3.11574 D88 0.01628 -0.00001 -0.00025 0.00009 -0.00017 0.01611 D89 3.13834 -0.00001 -0.00032 0.00019 -0.00013 3.13821 D90 0.00071 -0.00001 -0.00019 0.00006 -0.00013 0.00058 D91 0.00654 -0.00001 -0.00033 0.00013 -0.00020 0.00634 D92 -3.13109 -0.00001 -0.00020 0.00000 -0.00020 -3.13129 D93 3.14125 0.00001 0.00035 -0.00024 0.00010 3.14136 D94 0.00269 0.00001 0.00037 -0.00020 0.00017 0.00286 D95 -0.00430 0.00000 0.00021 -0.00011 0.00010 -0.00420 D96 3.14032 0.00001 0.00024 -0.00006 0.00017 3.14049 D97 -0.00003 0.00000 -0.00004 0.00005 0.00001 -0.00001 D98 -3.13531 0.00000 0.00010 -0.00001 0.00009 -3.13523 D99 3.13853 0.00000 -0.00006 0.00000 -0.00006 3.13847 D100 0.00324 0.00000 0.00008 -0.00006 0.00002 0.00326 D101 -3.10940 0.00000 -0.00002 -0.00018 -0.00020 -3.10960 D102 0.02666 0.00000 0.00039 -0.00033 0.00006 0.02671 D103 0.00120 0.00002 0.00024 0.00025 0.00049 0.00170 D104 3.13725 0.00003 0.00065 0.00010 0.00075 3.13801 D105 -0.02263 -0.00001 -0.00028 0.00070 0.00042 -0.02221 D106 3.10831 0.00001 0.00022 0.00001 0.00023 3.10855 D107 -3.13245 -0.00004 -0.00054 0.00025 -0.00029 -3.13274 D108 -0.00150 -0.00002 -0.00004 -0.00044 -0.00048 -0.00198 D109 3.13948 -0.00001 -0.00013 -0.00010 -0.00022 3.13926 D110 -0.00004 -0.00001 -0.00032 0.00010 -0.00022 -0.00026 D111 0.00347 -0.00001 -0.00054 0.00006 -0.00049 0.00298 D112 -3.13605 -0.00001 -0.00074 0.00026 -0.00048 -3.13653 D113 -3.14041 -0.00001 -0.00001 -0.00009 -0.00009 -3.14050 D114 0.00049 0.00000 0.00001 0.00006 0.00007 0.00057 D115 -0.00090 0.00000 0.00019 -0.00029 -0.00010 -0.00100 D116 3.14000 0.00000 0.00021 -0.00014 0.00007 3.14007 D117 0.00062 0.00001 0.00001 0.00011 0.00012 0.00074 D118 3.14118 0.00001 0.00000 0.00009 0.00008 3.14126 D119 -3.14028 0.00000 -0.00001 -0.00004 -0.00005 -3.14032 D120 0.00028 0.00000 -0.00002 -0.00006 -0.00008 0.00020 D121 3.13172 0.00002 0.00041 -0.00042 -0.00001 3.13171 D122 0.00059 0.00001 -0.00009 0.00026 0.00017 0.00077 D123 -0.00886 0.00002 0.00042 -0.00040 0.00002 -0.00883 D124 -3.13999 0.00000 -0.00007 0.00028 0.00021 -3.13977 Item Value Threshold Converged? Maximum Force 0.000800 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.019232 0.000006 NO RMS Displacement 0.002784 0.000004 NO Predicted change in Energy=-5.728835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994113 7.923490 6.675151 2 9 0 -2.009239 10.812505 2.835468 3 9 0 2.408823 9.470843 -0.002431 4 8 0 1.072012 8.393788 4.468741 5 7 0 1.118690 11.166875 5.086911 6 7 0 2.149261 10.902554 5.921761 7 7 0 2.707327 12.542494 4.468580 8 7 0 -0.511213 7.359715 6.485893 9 7 0 3.792366 4.288101 11.979101 10 6 0 3.072964 11.752077 5.512348 11 6 0 1.471766 12.139865 4.229171 12 6 0 -0.105230 10.396312 5.144366 13 6 0 -0.065426 9.169436 4.192203 14 6 0 -1.365870 8.319895 4.371391 15 6 0 -1.374827 7.105006 3.432306 16 6 0 -1.499656 7.858691 5.799316 17 6 0 -2.210310 7.231195 8.038350 18 6 0 -0.891076 7.006655 7.764350 19 6 0 2.999382 4.749074 11.269317 20 6 0 0.110109 6.430213 8.680823 21 6 0 -0.108380 6.399544 10.063497 22 6 0 0.833223 5.845977 10.916026 23 6 0 2.018759 5.319963 10.389970 24 6 0 2.252885 5.353160 9.011013 25 6 0 1.301887 5.905517 8.167312 26 6 0 0.060642 9.652918 2.750085 27 6 0 1.185922 9.326326 1.995426 28 6 0 1.310535 9.800669 0.699809 29 6 0 0.349822 10.601189 0.104631 30 6 0 -0.778519 10.933163 0.846200 31 6 0 -0.901585 10.458128 2.140576 32 1 0 4.042272 11.807798 5.987243 33 1 0 0.806733 12.519382 3.466825 34 1 0 0.905892 7.949534 5.319600 35 1 0 -2.220514 8.957815 4.135726 36 1 0 -2.759021 7.015083 8.942849 37 1 0 -1.012205 6.825865 10.484642 38 1 0 0.658488 5.827677 11.985572 39 1 0 3.172426 4.945945 8.606471 40 1 0 1.477131 5.927618 7.098219 41 1 0 1.959715 8.706903 2.428385 42 1 0 0.481996 10.954852 -0.910585 43 1 0 -1.562248 11.556301 0.432395 44 1 0 -0.944763 11.047114 4.897958 45 1 0 -0.213445 10.061444 6.176364 46 1 0 -0.494791 6.484023 3.612407 47 1 0 -2.270683 6.502666 3.599443 48 1 0 -1.367278 7.427649 2.388787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905053 0.000000 3 F 8.727893 5.419686 0.000000 4 O 4.650032 4.244041 4.789415 0.000000 5 N 5.473316 3.870209 5.517461 2.841536 0.000000 6 N 5.991387 5.179424 6.100264 3.092837 1.352374 7 N 7.662282 5.282605 5.432686 4.459374 2.190532 8 N 2.553126 5.243228 7.421713 2.764924 4.371292 9 N 9.349023 12.642487 13.127533 8.981229 10.097937 10 C 7.267710 5.820418 6.004823 4.046113 2.083902 11 C 6.610953 3.977648 5.090010 3.774956 1.344281 12 C 4.099243 3.021503 5.802282 2.419188 1.447428 13 C 4.036659 2.884236 4.879315 1.404232 2.488452 14 C 2.848793 2.997680 5.890952 2.440944 3.845816 15 C 3.715918 3.808443 5.631217 2.953333 5.045208 16 C 1.733404 4.215340 7.178824 2.944526 4.278707 17 C 1.718118 6.319509 9.539737 4.986719 5.939933 18 C 2.539627 6.326821 8.791158 4.079080 5.339969 19 C 8.191780 11.531751 12.235039 7.952768 9.107541 20 C 3.986074 7.606858 9.483059 4.745789 6.030704 21 C 4.704334 8.679395 10.820910 6.055710 6.999967 22 C 6.078617 9.901586 11.611842 6.936558 7.897596 23 C 6.760704 10.171691 11.197498 6.738373 7.944742 24 C 6.292363 9.279413 9.910692 5.592147 7.105227 25 C 4.975377 7.966847 8.982292 4.463604 6.099534 26 C 5.265794 2.374097 3.622630 2.358402 2.978639 27 C 6.429655 3.622630 2.346871 2.645731 3.598530 28 C 7.599901 4.075015 1.344680 4.030020 4.598912 29 C 7.843705 3.614871 2.351303 4.943647 5.072896 30 C 6.924135 2.342309 3.608005 4.795383 4.651629 31 C 5.600485 1.354752 4.065220 3.684690 3.642076 32 H 8.066708 6.895294 6.633680 4.773234 3.125494 33 H 6.772149 3.352870 4.888355 4.253791 2.133371 34 H 4.128950 4.781788 5.735608 0.974124 3.232755 35 H 2.849028 2.274903 6.230433 3.357045 4.115213 36 H 2.454166 7.230677 10.618635 6.049404 6.866023 37 H 4.432264 8.683159 11.343635 6.556936 7.247108 38 H 6.777500 10.755914 12.651030 7.953532 8.735579 39 H 7.114912 9.724744 9.755562 5.781017 7.436740 40 H 4.914725 7.361246 7.990102 3.627708 5.623491 41 H 6.571847 4.511305 2.587309 2.247023 3.718407 42 H 8.877830 4.501047 2.596091 5.987013 6.034923 43 H 7.363392 2.554954 4.506397 5.764799 5.385499 44 H 4.137060 2.332813 6.143695 3.360320 2.075544 45 H 3.542845 3.866595 6.738146 2.710987 2.045352 46 H 4.207027 4.651122 5.515353 2.614456 5.167841 47 H 3.464400 4.384829 6.609187 3.937719 5.954432 48 H 4.611438 3.474030 4.914418 3.348099 5.238484 6 7 8 9 10 6 N 0.000000 7 N 2.261100 0.000000 8 N 4.466327 6.425710 0.000000 9 N 9.118232 11.212503 7.624365 0.000000 10 C 1.320051 1.359375 5.752127 9.901887 0.000000 11 C 2.203360 1.321378 5.645780 11.273721 2.088243 12 C 2.437899 3.601841 3.344464 9.960677 3.474827 13 C 3.301500 4.375164 2.955474 9.967234 4.273442 14 C 4.629247 5.867770 2.474571 10.036932 5.725811 15 C 5.747865 6.877799 3.183567 10.377020 6.760524 16 C 4.753387 6.434872 1.302836 8.885063 6.012459 17 C 6.079859 8.070707 2.305119 7.760376 7.398111 18 C 5.274165 7.379439 1.379638 6.862163 6.580590 19 C 8.196608 10.347595 6.482351 1.159790 9.065879 20 C 5.636701 7.864382 2.463277 5.387606 6.865856 21 C 6.521351 8.773092 3.726051 4.831516 7.712556 22 C 7.227974 9.482888 4.870831 3.509078 8.312532 23 C 7.151731 9.364931 5.079682 2.595333 8.140924 24 C 6.352165 8.516264 4.247674 3.509116 7.338892 25 C 5.543548 7.726924 2.868657 4.832003 6.660917 26 C 3.997930 4.278763 4.420640 11.308482 4.594633 27 C 4.339196 4.333001 5.187689 11.482640 4.670539 28 C 5.402443 4.865415 6.538791 12.797278 5.484039 29 C 6.096540 5.326401 7.208956 13.881975 6.163071 30 C 5.859534 5.278513 6.681849 13.747410 6.105528 31 C 4.878784 4.773723 5.351105 12.525932 5.370306 32 H 2.099344 2.151324 6.385008 9.618246 1.080828 33 H 3.231598 2.148559 6.121594 12.211749 3.147813 34 H 3.260198 5.006464 1.927774 8.129377 4.380946 35 H 5.105572 6.102814 3.316461 10.930667 6.141979 36 H 6.952025 8.969522 3.347843 7.718544 8.259510 37 H 6.887246 9.094382 4.065217 5.635384 8.104313 38 H 8.046527 10.285509 5.827677 3.491636 9.101146 39 H 6.613299 8.662910 4.887979 3.491664 7.477093 40 H 5.156142 7.223916 2.525739 5.645470 6.243876 41 H 4.130435 4.408296 4.937993 10.681788 4.474733 42 H 7.033026 6.033914 8.283680 14.884492 6.971567 43 H 6.658515 5.957570 7.440486 14.656910 6.879640 44 H 3.262216 3.969672 4.038119 10.875073 4.125116 45 H 2.520847 4.195598 2.735656 9.113164 3.754949 46 H 5.643363 6.905915 3.004002 9.654189 6.640109 47 H 6.654929 7.874993 3.487386 10.577501 7.731112 48 H 6.076423 6.862185 4.186136 11.333702 6.940681 11 12 13 14 15 11 C 0.000000 12 C 2.522791 0.000000 13 C 3.344813 1.553520 0.000000 14 C 4.760732 2.549160 1.563644 0.000000 15 C 5.838483 3.921189 2.560048 1.535550 0.000000 16 C 5.442715 2.968654 2.521483 1.506512 2.487239 17 C 7.222366 4.777496 4.811460 3.917261 4.682905 18 C 6.665610 4.355645 4.256707 3.669087 4.360080 19 C 10.320904 8.890722 8.889217 8.909970 9.279163 20 C 7.366915 5.318161 5.261355 4.931593 5.496118 21 C 8.335916 6.338139 6.492013 6.137516 6.787802 22 C 9.205150 7.409338 7.553988 7.334066 7.903588 23 C 9.206829 7.602434 7.587791 7.528519 7.944300 24 C 8.338797 6.778278 6.569586 6.589613 6.881223 25 C 7.375968 5.593337 5.322048 5.230217 5.569906 26 C 3.219296 2.512515 1.526222 2.537818 3.002974 27 C 3.603792 3.567600 2.533045 3.629016 3.681891 28 C 4.237243 4.702475 3.806382 4.778739 4.684475 29 C 4.542919 5.064384 4.350931 5.133532 5.125537 30 C 4.238443 4.383578 3.849022 4.427315 4.658144 31 C 3.580958 3.108176 2.563018 3.124762 3.624355 32 H 3.131867 4.461447 5.201568 6.635093 7.615046 33 H 1.080497 2.855389 3.536803 4.813952 5.837453 34 H 4.366705 2.653261 1.924225 2.489412 3.078439 35 H 4.875152 2.749738 2.166190 1.092197 2.154736 36 H 8.147497 5.736183 5.870718 4.953952 5.682444 37 H 8.575525 6.487622 6.781114 6.303098 7.067168 38 H 10.033290 8.261828 8.510465 8.263470 8.883936 39 H 8.591012 7.241250 6.914284 7.065096 7.218798 40 H 6.842768 5.127439 4.618852 4.608822 4.791537 41 H 3.907192 3.807185 2.725103 3.870990 3.833158 42 H 5.366655 6.108947 5.433768 6.185214 6.093423 43 H 4.895027 5.066670 4.698272 5.101821 5.371090 44 H 2.735141 1.090448 2.190205 2.809328 4.227683 45 H 3.309279 1.090351 2.180477 2.760255 4.197522 46 H 6.019658 4.219557 2.780640 2.169161 1.092025 47 H 6.795623 4.715555 3.510867 2.171845 1.092386 48 H 5.801048 4.242516 2.825058 2.174126 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431471 0.000000 18 C 2.226588 1.365970 0.000000 19 C 7.735112 6.613695 5.702379 0.000000 20 C 3.596522 2.537457 1.474645 4.227816 0.000000 21 C 4.716778 3.034959 2.503452 3.719710 1.400167 22 C 5.972776 4.411683 3.775373 2.453621 2.420818 23 C 6.316525 5.202687 4.266843 1.435544 2.792273 24 C 5.538433 4.938947 3.764665 2.453999 2.420859 25 C 4.155831 3.756273 2.486759 3.720387 1.399762 26 C 3.866729 6.244014 5.749029 10.259688 6.749957 27 C 4.882199 7.241609 6.555554 10.499758 7.364738 28 C 6.137868 8.535381 7.909573 11.835764 8.746289 29 C 6.585690 8.991943 8.551714 12.880902 9.539684 30 C 5.874161 8.214719 7.955559 12.694756 9.080061 31 C 4.527818 6.849058 6.598455 11.451844 7.747415 32 H 6.807623 8.015430 7.109643 8.877698 7.185798 33 H 5.699297 7.613561 7.193152 11.227835 8.046678 34 H 2.454595 4.197419 3.177250 7.072819 3.773516 35 H 2.120199 4.267528 4.329127 9.790247 5.698989 36 H 3.489911 1.079772 2.208654 6.611086 2.939837 37 H 4.822511 2.753923 2.728983 4.584932 2.160994 38 H 6.859473 5.077444 4.648640 2.675106 3.403695 39 H 6.180012 5.875285 4.633329 2.675715 3.403875 40 H 3.778551 4.022485 2.686346 4.593938 2.150810 41 H 4.904068 7.144126 6.284137 9.742043 6.906326 42 H 7.650878 10.059700 9.629542 13.899601 10.611586 43 H 6.517674 8.773658 8.654901 13.586231 9.854446 44 H 3.359522 5.101460 4.954230 9.788554 6.061236 45 H 2.578493 3.932527 3.508935 8.030050 4.422990 46 H 2.771649 4.805231 4.203429 8.593461 5.104669 47 H 2.696800 4.498699 4.416307 9.469722 5.611937 48 H 3.440208 5.715493 5.413010 10.252136 6.539668 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407655 1.399615 0.000000 24 C 2.788945 2.426392 1.399085 0.000000 25 C 2.414215 2.789017 2.407694 1.386119 0.000000 26 C 8.006186 9.042802 8.998698 7.905256 6.702989 27 C 8.679576 9.581979 9.338786 8.132830 7.057447 28 C 10.062784 10.965332 10.699417 9.473356 8.422345 29 C 10.818632 11.820828 11.681820 10.511285 9.378838 30 C 10.293752 11.396427 11.419996 10.343597 9.121622 31 C 8.937222 10.064294 10.147987 9.122186 7.867852 32 H 7.943109 8.374617 8.097569 7.348976 6.862896 33 H 9.044663 10.001281 10.061341 9.175190 8.129143 34 H 5.092718 5.979148 5.819087 4.709786 3.527645 35 H 6.792962 8.061099 8.385760 7.534803 6.162590 36 H 2.942896 4.261978 5.272075 5.280704 4.280604 37 H 1.084441 2.133513 3.385772 3.873145 3.401776 38 H 2.146973 1.083881 2.157327 3.408118 3.872872 39 H 3.872927 3.408221 2.156781 1.083990 2.147686 40 H 3.395502 3.872587 3.390904 2.142563 1.083586 41 H 8.239895 9.027399 8.652265 7.393547 6.419952 42 H 11.896632 12.887695 12.720698 11.530530 10.419991 43 H 11.021070 12.175902 12.282867 11.252861 9.998178 44 H 6.998730 8.150472 8.470237 7.717725 6.494007 45 H 5.341381 6.428847 6.724497 6.023783 4.850962 46 H 6.463205 7.450743 7.321772 6.162267 4.930505 47 H 6.816904 7.974827 8.118458 7.146267 5.829689 48 H 7.844934 8.947496 8.940163 7.827066 6.544668 26 27 28 29 30 26 C 0.000000 27 C 1.393710 0.000000 28 C 2.405763 1.385335 0.000000 29 C 2.825114 2.428878 1.384932 0.000000 30 C 2.442947 2.785978 2.380781 1.390427 0.000000 31 C 1.394899 2.379019 2.720576 2.394068 1.384273 32 H 5.565616 5.500094 6.280757 7.049484 7.101784 33 H 3.047455 3.536156 3.911725 3.897766 3.449172 34 H 3.196619 3.608893 4.993286 5.876768 5.634766 35 H 2.758050 4.039863 4.998423 5.055397 4.099064 36 H 7.297877 8.316917 9.605649 10.031908 9.210291 37 H 8.304614 9.118709 10.487495 11.128919 10.479698 38 H 10.014196 10.598196 11.982416 12.807751 12.337609 39 H 8.132408 8.175564 9.463102 10.593874 10.567807 40 H 5.898354 6.137957 7.481172 8.486659 8.320527 41 H 2.145906 1.081616 2.146097 3.402926 3.867488 42 H 3.908078 3.404777 2.147553 1.083148 2.162328 43 H 3.410033 3.868888 3.377371 2.162333 1.083406 44 H 2.750997 3.990692 4.925896 4.985057 4.056768 45 H 3.461417 4.469773 5.690621 6.121645 5.430455 46 H 3.330766 3.676698 4.768917 5.474388 5.246641 47 H 4.010059 4.742789 5.666553 5.989880 5.425514 48 H 2.668579 3.206016 3.956583 4.270499 3.874898 31 32 33 34 35 31 C 0.000000 32 H 6.407821 0.000000 33 H 2.987650 4.162640 0.000000 34 H 4.434660 5.016854 4.932151 0.000000 35 H 2.823320 7.125518 4.721908 3.491791 0.000000 36 H 7.847009 8.829684 8.543931 5.237625 5.212738 37 H 9.101044 8.402024 9.218158 5.623112 6.805436 38 H 10.990853 9.120954 10.833742 6.999905 8.927850 39 H 9.422819 7.396081 9.453540 4.996223 8.072575 40 H 7.124748 6.510816 7.555647 2.752807 5.624148 41 H 3.366996 5.159270 4.116154 3.169113 4.522420 42 H 3.386830 7.809168 4.659927 6.930139 6.062753 43 H 2.135496 7.894950 3.968294 6.556314 4.571663 44 H 2.819916 5.160979 2.698788 3.632864 2.563924 45 H 4.113208 4.603982 3.797871 2.539118 3.067659 46 H 4.257379 7.386973 6.175817 2.650311 3.061311 47 H 4.432652 8.584837 6.759360 3.891401 2.513538 48 H 3.076082 7.835676 5.640410 3.745575 2.474109 36 37 38 39 40 36 H 0.000000 37 H 2.337583 0.000000 38 H 4.727311 2.457720 0.000000 39 H 6.290990 4.957092 4.302983 0.000000 40 H 4.746602 4.297849 4.956449 2.472353 0.000000 41 H 8.219913 8.790557 10.065931 7.333773 5.455700 42 H 11.095771 12.211977 13.879119 11.572369 9.508118 43 H 9.720224 11.123275 13.085286 11.529504 9.238674 44 H 5.992491 7.002466 8.946911 8.241879 6.075850 45 H 4.838772 5.446857 7.240991 6.598323 4.560305 46 H 5.815701 6.900159 8.477662 6.383952 4.043384 47 H 5.390087 7.006725 8.908581 7.557853 5.159286 48 H 6.712890 8.125952 9.937904 8.088718 5.702588 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950482 2.518784 0.000000 44 H 4.473408 5.981917 4.536718 0.000000 45 H 4.539246 7.176814 6.086628 1.772200 0.000000 46 H 3.516775 6.434274 6.081113 4.762028 4.410326 47 H 4.911854 6.909382 6.005938 4.908789 4.851562 48 H 3.564679 5.171734 4.572882 4.424363 4.755412 46 47 48 46 H 0.000000 47 H 1.776037 0.000000 48 H 1.774516 1.771277 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318768 0.0730107 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5091259406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4666751071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000581 -0.000187 0.000151 Rot= 1.000000 0.000005 -0.000019 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2265 858. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680047 A.U. after 8 cycles NFock= 8 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 -0.000037505 -0.000091340 -0.000018833 2 9 0.000030566 -0.000015188 -0.000015461 3 9 0.000043099 -0.000017109 -0.000016294 4 8 0.000058090 -0.000004138 0.000028680 5 7 0.000158199 0.000072384 -0.000046163 6 7 -0.000033161 -0.000058062 0.000061667 7 7 0.000048330 0.000080224 -0.000066019 8 7 0.000053067 -0.000051783 -0.000006562 9 7 0.000024710 -0.000062785 0.000080472 10 6 -0.000114033 -0.000047270 -0.000011500 11 6 -0.000006497 -0.000003927 -0.000014843 12 6 -0.000062040 -0.000003104 0.000042291 13 6 0.000032887 0.000012079 -0.000049881 14 6 -0.000119195 -0.000028299 -0.000014563 15 6 0.000019918 -0.000007182 -0.000009560 16 6 -0.000019536 0.000139089 0.000033348 17 6 0.000025203 0.000104243 0.000009892 18 6 -0.000027645 -0.000046312 -0.000037582 19 6 -0.000017234 0.000100782 -0.000148933 20 6 -0.000020941 -0.000002073 -0.000006138 21 6 -0.000035879 0.000026358 0.000039814 22 6 -0.000010680 -0.000006060 0.000066631 23 6 -0.000034815 -0.000025715 0.000031209 24 6 0.000078477 -0.000038594 -0.000026899 25 6 0.000037602 -0.000004810 -0.000016487 26 6 -0.000030944 0.000047681 0.000025222 27 6 -0.000003232 0.000024446 -0.000010620 28 6 -0.000007585 0.000005332 0.000019811 29 6 -0.000045528 -0.000000126 0.000020864 30 6 -0.000010317 0.000016108 -0.000023409 31 6 0.000017333 0.000014463 0.000014593 32 1 -0.000008333 -0.000010656 -0.000003791 33 1 -0.000008728 -0.000007039 0.000022588 34 1 0.000018708 -0.000050829 0.000037244 35 1 0.000002285 -0.000045559 0.000025173 36 1 -0.000003892 0.000012944 0.000000176 37 1 0.000014530 -0.000015807 0.000000940 38 1 -0.000017273 0.000005220 -0.000010509 39 1 -0.000008571 -0.000000818 -0.000015394 40 1 0.000004933 -0.000010378 0.000011255 41 1 0.000005213 -0.000017423 -0.000011437 42 1 -0.000005422 0.000006324 -0.000007500 43 1 0.000012954 0.000000453 -0.000004250 44 1 0.000033979 -0.000021209 0.000033163 45 1 -0.000018263 0.000011975 -0.000015569 46 1 -0.000009023 -0.000017561 -0.000006409 47 1 0.000007797 0.000023246 -0.000000499 48 1 -0.000011605 0.000007807 0.000010070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158199 RMS 0.000041206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000106017 RMS 0.000026204 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.32D-06 DEPred=-5.73D-06 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 2.1213D-01 4.4581D-02 Trust test= 9.28D-01 RLast= 1.49D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00273 0.00297 0.00429 0.00756 0.00895 Eigenvalues --- 0.01088 0.01106 0.01291 0.01584 0.01602 Eigenvalues --- 0.01681 0.01797 0.01857 0.01990 0.02101 Eigenvalues --- 0.02107 0.02157 0.02163 0.02191 0.02191 Eigenvalues --- 0.02202 0.02209 0.02215 0.02219 0.02223 Eigenvalues --- 0.02241 0.02243 0.02253 0.02262 0.02272 Eigenvalues --- 0.02278 0.02376 0.02460 0.02507 0.02541 Eigenvalues --- 0.02894 0.03447 0.04423 0.04659 0.05093 Eigenvalues --- 0.05399 0.05574 0.05615 0.05700 0.05884 Eigenvalues --- 0.06915 0.08111 0.08390 0.09488 0.12677 Eigenvalues --- 0.15694 0.15932 0.15978 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16026 0.16038 0.16558 0.17349 Eigenvalues --- 0.18581 0.19252 0.20792 0.22023 0.22148 Eigenvalues --- 0.22431 0.22921 0.23156 0.23416 0.23612 Eigenvalues --- 0.23913 0.24091 0.24606 0.24954 0.24992 Eigenvalues --- 0.24999 0.25036 0.25245 0.25642 0.25878 Eigenvalues --- 0.26439 0.27927 0.28941 0.29525 0.30128 Eigenvalues --- 0.30774 0.32778 0.33461 0.34493 0.34565 Eigenvalues --- 0.34582 0.34633 0.34788 0.34977 0.35268 Eigenvalues --- 0.35404 0.35502 0.35504 0.35561 0.35567 Eigenvalues --- 0.35609 0.35804 0.35896 0.36039 0.36263 Eigenvalues --- 0.38679 0.39341 0.40119 0.41984 0.42595 Eigenvalues --- 0.43113 0.43471 0.44747 0.45855 0.46029 Eigenvalues --- 0.46802 0.46866 0.46989 0.47130 0.47550 Eigenvalues --- 0.47888 0.48139 0.48235 0.50345 0.52185 Eigenvalues --- 0.52822 0.53639 0.54021 0.56216 0.59777 Eigenvalues --- 0.64057 0.64934 1.28270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.09329785D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.61111 0.11526 0.15870 0.08710 0.02782 Iteration 1 RMS(Cart)= 0.00167359 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000145 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 3.27566 0.00000 0.00001 -0.00006 -0.00005 3.27561 R2 3.24677 -0.00002 -0.00005 -0.00001 -0.00006 3.24671 R3 2.56011 -0.00004 -0.00009 0.00003 -0.00006 2.56005 R4 2.54108 0.00005 0.00017 -0.00008 0.00009 2.54117 R5 2.65361 0.00011 0.00026 -0.00009 0.00017 2.65378 R6 1.84083 0.00005 0.00006 0.00005 0.00011 1.84094 R7 2.55562 -0.00007 -0.00001 -0.00011 -0.00011 2.55550 R8 2.54032 0.00000 -0.00008 0.00008 0.00000 2.54032 R9 2.73524 0.00004 0.00012 0.00003 0.00015 2.73539 R10 2.49454 -0.00002 -0.00002 0.00001 -0.00001 2.49452 R11 2.56885 0.00006 0.00004 0.00005 0.00008 2.56893 R12 2.49704 -0.00001 0.00006 -0.00005 0.00001 2.49705 R13 2.46200 0.00005 -0.00001 0.00010 0.00009 2.46209 R14 2.60714 0.00000 0.00002 -0.00002 0.00000 2.60714 R15 2.19169 0.00009 0.00002 0.00004 0.00006 2.19175 R16 2.04247 -0.00001 -0.00001 -0.00001 -0.00002 2.04245 R17 2.04184 -0.00001 -0.00001 -0.00003 -0.00003 2.04181 R18 2.93573 0.00002 -0.00006 0.00017 0.00011 2.93584 R19 2.06065 -0.00005 -0.00002 -0.00010 -0.00012 2.06053 R20 2.06047 -0.00002 -0.00001 -0.00005 -0.00006 2.06041 R21 2.95486 0.00010 -0.00002 0.00032 0.00030 2.95516 R22 2.88414 0.00003 -0.00010 0.00019 0.00009 2.88423 R23 2.90177 0.00000 0.00000 0.00001 0.00002 2.90179 R24 2.84690 -0.00002 -0.00004 0.00002 -0.00002 2.84688 R25 2.06395 -0.00003 0.00000 -0.00010 -0.00010 2.06385 R26 2.06363 0.00000 0.00000 0.00001 0.00001 2.06364 R27 2.06431 -0.00002 0.00002 -0.00009 -0.00007 2.06424 R28 2.06412 -0.00001 -0.00003 0.00003 0.00000 2.06412 R29 2.58131 0.00001 0.00000 0.00002 0.00002 2.58133 R30 2.04047 0.00000 -0.00001 0.00001 0.00000 2.04048 R31 2.78668 0.00003 0.00002 0.00003 0.00006 2.78673 R32 2.71278 -0.00005 0.00001 -0.00014 -0.00013 2.71266 R33 2.64593 0.00005 -0.00002 0.00014 0.00012 2.64606 R34 2.64517 0.00007 -0.00003 0.00019 0.00016 2.64532 R35 2.61839 0.00001 0.00007 -0.00008 -0.00002 2.61837 R36 2.04930 -0.00002 -0.00001 -0.00003 -0.00005 2.04925 R37 2.64489 0.00005 -0.00006 0.00018 0.00013 2.64502 R38 2.04824 -0.00001 -0.00002 0.00001 -0.00001 2.04823 R39 2.64389 0.00003 -0.00001 0.00009 0.00008 2.64396 R40 2.61939 0.00000 0.00006 -0.00008 -0.00002 2.61936 R41 2.04844 0.00000 -0.00003 0.00004 0.00001 2.04845 R42 2.04768 -0.00001 -0.00001 -0.00002 -0.00002 2.04766 R43 2.63373 0.00002 0.00002 0.00001 0.00003 2.63376 R44 2.63598 -0.00001 -0.00001 0.00000 -0.00001 2.63597 R45 2.61790 0.00000 -0.00006 0.00007 0.00001 2.61792 R46 2.04396 0.00001 0.00001 0.00002 0.00002 2.04398 R47 2.61714 0.00003 -0.00002 0.00007 0.00004 2.61719 R48 2.62753 -0.00002 0.00000 -0.00004 -0.00004 2.62748 R49 2.04685 0.00001 0.00000 0.00002 0.00002 2.04687 R50 2.61590 0.00001 0.00003 -0.00002 0.00002 2.61591 R51 2.04734 -0.00001 -0.00001 -0.00001 -0.00002 2.04732 A1 1.56331 -0.00002 -0.00006 0.00004 -0.00002 1.56330 A2 1.86062 0.00007 0.00018 -0.00007 0.00011 1.86073 A3 1.91262 0.00008 0.00014 0.00007 0.00021 1.91284 A4 2.11276 -0.00006 -0.00016 0.00005 -0.00011 2.11265 A5 2.25589 -0.00002 -0.00002 -0.00006 -0.00008 2.25581 A6 1.78851 -0.00008 -0.00023 -0.00005 -0.00028 1.78823 A7 1.78590 -0.00008 -0.00021 -0.00002 -0.00023 1.78567 A8 1.95784 -0.00003 -0.00001 -0.00009 -0.00010 1.95774 A9 2.00879 0.00009 0.00026 0.00004 0.00030 2.00909 A10 2.12287 -0.00005 -0.00011 -0.00009 -0.00020 2.12267 A11 2.15150 -0.00004 -0.00015 0.00005 -0.00010 2.15140 A12 1.92894 0.00000 0.00004 -0.00004 0.00000 1.92893 A13 2.14452 -0.00002 0.00002 -0.00009 -0.00007 2.14444 A14 2.20971 0.00002 -0.00006 0.00014 0.00007 2.20978 A15 1.95459 -0.00006 0.00002 -0.00014 -0.00013 1.95446 A16 1.90108 0.00000 -0.00017 0.00012 -0.00006 1.90103 A17 1.85980 0.00004 -0.00004 0.00027 0.00023 1.86002 A18 1.93110 0.00003 0.00016 -0.00002 0.00013 1.93124 A19 1.91782 0.00001 -0.00003 0.00003 0.00000 1.91783 A20 1.89733 -0.00002 0.00006 -0.00025 -0.00019 1.89714 A21 1.91376 0.00000 -0.00014 0.00005 -0.00009 1.91367 A22 1.92943 0.00000 0.00014 -0.00010 0.00005 1.92947 A23 1.86936 0.00001 -0.00001 0.00013 0.00012 1.86948 A24 1.91508 0.00000 -0.00011 0.00012 0.00001 1.91509 A25 1.90824 -0.00004 0.00003 -0.00021 -0.00017 1.90806 A26 1.92740 0.00003 0.00008 0.00000 0.00009 1.92748 A27 1.94402 0.00001 0.00023 -0.00023 0.00000 1.94402 A28 1.92709 -0.00005 0.00010 -0.00039 -0.00028 1.92681 A29 1.88465 0.00003 -0.00013 0.00042 0.00029 1.88494 A30 1.91445 0.00004 -0.00012 0.00038 0.00026 1.91471 A31 1.90242 -0.00002 0.00000 -0.00011 -0.00011 1.90231 A32 1.89002 -0.00001 -0.00010 -0.00005 -0.00015 1.88987 A33 1.92233 0.00004 0.00018 0.00002 0.00019 1.92253 A34 1.92566 -0.00002 -0.00008 -0.00006 -0.00014 1.92552 A35 1.92892 -0.00002 -0.00002 -0.00005 -0.00007 1.92885 A36 1.89875 -0.00001 -0.00005 0.00004 0.00000 1.89874 A37 1.89648 0.00000 0.00005 0.00003 0.00008 1.89656 A38 1.89095 0.00001 -0.00007 0.00002 -0.00005 1.89090 A39 1.98466 0.00002 0.00005 0.00002 0.00007 1.98473 A40 2.14603 -0.00001 -0.00026 0.00040 0.00014 2.14617 A41 2.15241 -0.00002 0.00020 -0.00042 -0.00021 2.15219 A42 1.92588 0.00002 0.00010 -0.00007 0.00003 1.92591 A43 2.11000 -0.00002 -0.00005 -0.00005 -0.00010 2.10990 A44 2.24710 0.00000 -0.00005 0.00010 0.00005 2.24715 A45 1.99295 0.00000 -0.00007 0.00010 0.00003 1.99299 A46 2.08175 0.00001 0.00007 -0.00007 -0.00001 2.08174 A47 2.20843 -0.00001 0.00001 -0.00003 -0.00002 2.20841 A48 2.11337 -0.00001 -0.00001 -0.00003 -0.00004 2.11333 A49 2.09046 0.00000 0.00004 -0.00006 -0.00002 2.09044 A50 2.07936 0.00001 -0.00003 0.00009 0.00006 2.07942 A51 2.10633 -0.00001 0.00002 -0.00006 -0.00004 2.10629 A52 2.10011 0.00001 -0.00002 0.00012 0.00010 2.10022 A53 2.07659 0.00000 0.00000 -0.00006 -0.00006 2.07653 A54 2.08807 -0.00002 -0.00001 -0.00009 -0.00010 2.08798 A55 2.09941 -0.00001 -0.00002 -0.00008 -0.00010 2.09931 A56 2.09566 0.00003 0.00002 0.00017 0.00019 2.09585 A57 2.09191 0.00000 0.00001 -0.00008 -0.00007 2.09184 A58 2.09309 -0.00004 -0.00003 -0.00011 -0.00014 2.09295 A59 2.09819 0.00005 0.00002 0.00019 0.00020 2.09839 A60 2.08813 -0.00004 -0.00003 -0.00013 -0.00016 2.08798 A61 2.09540 0.00003 0.00003 0.00016 0.00019 2.09559 A62 2.09965 0.00000 0.00000 -0.00003 -0.00003 2.09962 A63 2.10624 0.00001 0.00004 -0.00001 0.00003 2.10627 A64 2.08518 0.00001 -0.00001 0.00009 0.00008 2.08526 A65 2.09175 -0.00002 -0.00003 -0.00008 -0.00011 2.09164 A66 2.09913 0.00001 -0.00004 0.00007 0.00003 2.09917 A67 2.13976 0.00002 0.00003 0.00001 0.00004 2.13981 A68 2.04387 -0.00002 0.00000 -0.00007 -0.00007 2.04380 A69 2.09301 0.00001 -0.00002 0.00005 0.00004 2.09304 A70 2.08871 0.00001 0.00009 -0.00005 0.00003 2.08875 A71 2.10146 -0.00002 -0.00007 0.00000 -0.00007 2.10139 A72 2.06906 -0.00001 -0.00006 0.00002 -0.00005 2.06901 A73 2.07593 0.00002 0.00000 0.00007 0.00007 2.07600 A74 2.13819 -0.00001 0.00006 -0.00009 -0.00002 2.13817 A75 2.06205 0.00001 -0.00005 0.00007 0.00002 2.06207 A76 2.10236 0.00000 0.00009 -0.00006 0.00003 2.10240 A77 2.11877 -0.00001 -0.00004 -0.00001 -0.00005 2.11872 A78 2.08164 -0.00001 0.00002 -0.00006 -0.00004 2.08160 A79 2.11842 -0.00001 -0.00006 0.00001 -0.00004 2.11837 A80 2.08313 0.00002 0.00004 0.00005 0.00008 2.08321 A81 2.08389 -0.00002 0.00001 -0.00008 -0.00007 2.08381 A82 2.05165 0.00000 0.00001 -0.00002 -0.00001 2.05164 A83 2.14760 0.00002 -0.00002 0.00010 0.00008 2.14768 A84 3.14235 -0.00008 -0.00061 -0.00048 -0.00109 3.14126 A85 3.14107 0.00006 0.00037 0.00197 0.00234 3.14341 D1 -0.00085 0.00005 0.00058 0.00067 0.00125 0.00040 D2 3.12680 0.00003 -0.00028 0.00106 0.00078 3.12758 D3 0.00925 -0.00006 -0.00061 -0.00070 -0.00132 0.00793 D4 -3.11262 -0.00002 -0.00037 -0.00011 -0.00048 -3.11309 D5 1.26039 0.00002 -0.00014 0.00149 0.00135 1.26174 D6 -0.85327 0.00002 0.00000 0.00137 0.00137 -0.85191 D7 -2.95395 -0.00002 -0.00018 0.00134 0.00116 -2.95278 D8 0.00530 0.00000 0.00003 -0.00011 -0.00008 0.00523 D9 3.08631 0.00000 -0.00050 0.00081 0.00030 3.08661 D10 -0.00636 0.00000 -0.00006 0.00016 0.00010 -0.00626 D11 -3.14082 0.00001 0.00023 0.00008 0.00031 -3.14051 D12 -3.08091 0.00000 0.00054 -0.00087 -0.00032 -3.08123 D13 0.06781 0.00001 0.00083 -0.00094 -0.00011 0.06770 D14 -1.58507 0.00000 -0.00030 0.00087 0.00057 -1.58450 D15 2.55641 0.00000 -0.00038 0.00090 0.00052 2.55694 D16 0.51246 0.00000 -0.00035 0.00099 0.00065 0.51311 D17 1.48278 0.00000 -0.00094 0.00199 0.00105 1.48383 D18 -0.65892 0.00000 -0.00103 0.00203 0.00100 -0.65792 D19 -2.70287 0.00001 -0.00100 0.00212 0.00112 -2.70174 D20 -0.00274 0.00000 0.00000 0.00004 0.00004 -0.00270 D21 3.13185 0.00000 0.00002 0.00012 0.00014 3.13198 D22 -0.00090 0.00000 -0.00003 0.00005 0.00002 -0.00087 D23 -3.13535 0.00000 -0.00005 -0.00003 -0.00008 -3.13543 D24 0.00430 0.00000 0.00005 -0.00012 -0.00007 0.00423 D25 3.13844 -0.00001 -0.00025 -0.00005 -0.00030 3.13814 D26 -0.00781 -0.00003 -0.00038 -0.00045 -0.00082 -0.00863 D27 -3.13541 -0.00002 0.00049 -0.00084 -0.00035 -3.13576 D28 0.01539 -0.00001 -0.00012 -0.00012 -0.00023 0.01515 D29 -3.13657 0.00001 0.00007 0.00023 0.00030 -3.13627 D30 0.94858 0.00002 0.00045 0.00145 0.00190 0.95048 D31 3.07088 0.00002 0.00047 0.00144 0.00191 3.07278 D32 -1.09604 0.00003 0.00052 0.00138 0.00191 -1.09413 D33 3.07314 0.00000 0.00035 0.00148 0.00183 3.07498 D34 -1.08774 0.00000 0.00037 0.00147 0.00184 -1.08590 D35 1.02853 0.00001 0.00042 0.00142 0.00184 1.03037 D36 -1.11477 0.00000 0.00051 0.00118 0.00169 -1.11308 D37 1.00752 0.00000 0.00052 0.00117 0.00170 1.00922 D38 3.12379 0.00001 0.00058 0.00112 0.00170 3.12549 D39 -1.04206 -0.00002 -0.00018 0.00020 0.00002 -1.04203 D40 1.08950 0.00001 -0.00010 0.00025 0.00015 1.08965 D41 -3.13035 -0.00001 -0.00024 0.00021 -0.00002 -3.13038 D42 3.12825 -0.00002 -0.00003 0.00012 0.00009 3.12835 D43 -1.02338 0.00001 0.00005 0.00017 0.00022 -1.02316 D44 1.03996 -0.00001 -0.00009 0.00014 0.00005 1.04000 D45 1.02355 0.00001 -0.00005 0.00030 0.00025 1.02380 D46 -3.12808 0.00004 0.00003 0.00035 0.00038 -3.12770 D47 -1.06474 0.00002 -0.00011 0.00032 0.00020 -1.06454 D48 -0.02935 0.00002 0.00050 -0.00002 0.00048 -0.02888 D49 -3.13893 0.00002 0.00071 -0.00037 0.00033 -3.13859 D50 2.04307 0.00000 0.00035 0.00000 0.00035 2.04342 D51 -1.06650 0.00001 0.00056 -0.00036 0.00020 -1.06630 D52 -2.13132 0.00000 0.00028 0.00001 0.00030 -2.13102 D53 1.04229 0.00000 0.00050 -0.00034 0.00016 1.04245 D54 1.00598 -0.00001 0.00025 0.00012 0.00037 1.00635 D55 3.10245 -0.00001 0.00025 0.00014 0.00039 3.10284 D56 -1.08975 -0.00003 0.00009 0.00010 0.00019 -1.08956 D57 -1.13285 0.00001 0.00005 0.00050 0.00055 -1.13230 D58 0.96361 0.00002 0.00005 0.00053 0.00058 0.96419 D59 3.05460 0.00000 -0.00012 0.00049 0.00037 3.05497 D60 3.08371 0.00001 0.00024 0.00041 0.00065 3.08436 D61 -1.10301 0.00002 0.00024 0.00044 0.00068 -1.10233 D62 0.98798 0.00000 0.00008 0.00040 0.00048 0.98845 D63 2.37218 0.00001 0.00181 -0.00202 -0.00022 2.37196 D64 -0.78469 -0.00001 0.00087 -0.00160 -0.00073 -0.78542 D65 -1.76215 0.00001 0.00209 -0.00232 -0.00023 -1.76238 D66 1.36417 -0.00001 0.00115 -0.00189 -0.00075 1.36342 D67 0.31213 0.00001 0.00196 -0.00227 -0.00031 0.31182 D68 -2.84473 -0.00001 0.00102 -0.00185 -0.00083 -2.84556 D69 -0.01572 0.00005 0.00055 0.00062 0.00116 -0.01455 D70 3.13713 0.00003 0.00034 0.00024 0.00058 3.13771 D71 3.10417 0.00001 0.00028 -0.00004 0.00024 3.10441 D72 -0.02617 -0.00001 0.00007 -0.00041 -0.00034 -0.02651 D73 2.83055 -0.00001 -0.00052 0.00070 0.00018 2.83073 D74 -0.30893 0.00000 -0.00052 0.00080 0.00027 -0.30866 D75 -0.32281 0.00001 -0.00030 0.00109 0.00079 -0.32203 D76 2.82089 0.00001 -0.00031 0.00119 0.00088 2.82177 D77 3.13230 0.00000 0.00006 0.00005 0.00011 3.13241 D78 -0.02812 0.00001 0.00009 0.00018 0.00027 -0.02785 D79 -0.01139 0.00000 0.00007 -0.00005 0.00001 -0.01138 D80 3.11138 0.00000 0.00009 0.00008 0.00017 3.11155 D81 -3.13594 0.00000 -0.00004 -0.00009 -0.00013 -3.13608 D82 -0.00071 0.00000 -0.00008 -0.00010 -0.00018 -0.00089 D83 0.00772 0.00000 -0.00004 0.00000 -0.00004 0.00768 D84 -3.14023 0.00000 -0.00009 0.00000 -0.00009 -3.14032 D85 0.00728 0.00000 -0.00002 0.00009 0.00006 0.00735 D86 3.13914 0.00000 -0.00004 0.00010 0.00006 3.13920 D87 -3.11574 0.00000 -0.00005 -0.00005 -0.00010 -3.11584 D88 0.01611 0.00000 -0.00006 -0.00003 -0.00010 0.01602 D89 3.13821 -0.00001 -0.00010 -0.00007 -0.00017 3.13805 D90 0.00058 0.00000 -0.00004 -0.00007 -0.00012 0.00047 D91 0.00634 0.00000 -0.00008 -0.00008 -0.00017 0.00617 D92 -3.13129 0.00000 -0.00003 -0.00009 -0.00012 -3.13141 D93 3.14136 0.00001 0.00012 0.00002 0.00014 3.14150 D94 0.00286 0.00000 0.00011 0.00004 0.00015 0.00301 D95 -0.00420 0.00000 0.00006 0.00003 0.00009 -0.00411 D96 3.14049 0.00000 0.00005 0.00004 0.00010 3.14059 D97 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 D98 -3.13523 0.00000 0.00002 0.00001 0.00004 -3.13519 D99 3.13847 0.00000 -0.00001 -0.00001 -0.00002 3.13845 D100 0.00326 0.00000 0.00003 0.00000 0.00003 0.00329 D101 -3.10960 0.00000 0.00009 -0.00017 -0.00008 -3.10968 D102 0.02671 0.00001 0.00022 -0.00004 0.00017 0.02689 D103 0.00170 0.00000 -0.00011 0.00017 0.00006 0.00175 D104 3.13801 0.00000 0.00002 0.00029 0.00031 3.13832 D105 -0.02221 0.00000 -0.00022 0.00030 0.00008 -0.02213 D106 3.10855 0.00000 -0.00002 0.00011 0.00010 3.10864 D107 -3.13274 0.00000 -0.00001 -0.00005 -0.00006 -3.13280 D108 -0.00198 0.00000 0.00019 -0.00023 -0.00004 -0.00203 D109 3.13926 0.00000 0.00003 -0.00004 -0.00001 3.13925 D110 -0.00026 0.00000 -0.00005 -0.00002 -0.00007 -0.00033 D111 0.00298 -0.00001 -0.00009 -0.00017 -0.00026 0.00272 D112 -3.13653 -0.00001 -0.00018 -0.00015 -0.00033 -3.13686 D113 -3.14050 0.00000 0.00005 -0.00005 0.00000 -3.14050 D114 0.00057 0.00000 -0.00002 0.00000 -0.00002 0.00055 D115 -0.00100 0.00000 0.00014 -0.00007 0.00007 -0.00093 D116 3.14007 0.00000 0.00006 -0.00001 0.00005 3.14012 D117 0.00074 0.00000 -0.00006 0.00001 -0.00005 0.00069 D118 3.14126 0.00000 -0.00008 0.00003 -0.00005 3.14121 D119 -3.14032 0.00000 0.00002 -0.00005 -0.00003 -3.14035 D120 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D121 3.13171 0.00000 0.00009 -0.00004 0.00006 3.13177 D122 0.00077 0.00000 -0.00011 0.00014 0.00004 0.00081 D123 -0.00883 0.00000 0.00011 -0.00005 0.00006 -0.00877 D124 -3.13977 0.00000 -0.00009 0.00013 0.00004 -3.13973 Item Value Threshold Converged? Maximum Force 0.000106 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.010087 0.000006 NO RMS Displacement 0.001674 0.000004 NO Predicted change in Energy=-6.714633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994111 7.923629 6.675392 2 9 0 -2.008019 10.813076 2.836168 3 9 0 2.409786 9.470531 -0.001683 4 8 0 1.072293 8.392998 4.469428 5 7 0 1.118294 11.167345 5.085984 6 7 0 2.150371 10.903406 5.918995 7 7 0 2.704290 12.545284 4.466031 8 7 0 -0.511413 7.358772 6.485752 9 7 0 3.790558 4.286031 11.979751 10 6 0 3.072342 11.754324 5.508596 11 6 0 1.468766 12.141446 4.228437 12 6 0 -0.104900 10.395605 5.145062 13 6 0 -0.065078 9.168828 4.192675 14 6 0 -1.365815 8.319360 4.371459 15 6 0 -1.374680 7.104545 3.432263 16 6 0 -1.499771 7.858404 5.799440 17 6 0 -2.210007 7.232561 8.039001 18 6 0 -0.891136 7.006488 7.764468 19 6 0 2.999187 4.748648 11.269182 20 6 0 0.109977 6.429804 8.680913 21 6 0 -0.108289 6.399687 10.063701 22 6 0 0.833270 5.846020 10.916199 23 6 0 2.018535 5.319441 10.389916 24 6 0 2.252491 5.351979 9.010874 25 6 0 1.301490 5.904428 8.167257 26 6 0 0.061374 9.652790 2.750701 27 6 0 1.186579 9.325970 1.996000 28 6 0 1.311510 9.800650 0.700530 29 6 0 0.351116 10.601696 0.105490 30 6 0 -0.777135 10.933912 0.847046 31 6 0 -0.900458 10.458530 2.141279 32 1 0 4.042380 11.810622 5.981905 33 1 0 0.801863 12.520913 3.467727 34 1 0 0.905487 7.947612 5.319628 35 1 0 -2.220466 8.957157 4.135738 36 1 0 -2.758553 7.017499 8.943854 37 1 0 -1.011882 6.826343 10.484943 38 1 0 0.658640 5.828124 11.985764 39 1 0 3.171746 4.944260 8.606179 40 1 0 1.476533 5.926014 7.098134 41 1 0 1.960009 8.705894 2.428703 42 1 0 0.483459 10.955605 -0.909629 43 1 0 -1.560541 11.557487 0.433315 44 1 0 -0.945290 11.045667 4.899893 45 1 0 -0.211650 10.060535 6.177114 46 1 0 -0.495025 6.483094 3.612654 47 1 0 -2.270876 6.502646 3.598936 48 1 0 -1.366612 7.427346 2.388796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905194 0.000000 3 F 8.728021 5.419670 0.000000 4 O 4.649971 4.244129 4.789655 0.000000 5 N 5.473554 3.867946 5.516474 2.842404 0.000000 6 N 5.993072 5.177276 6.097118 3.092837 1.352314 7 N 7.662425 5.278528 5.431511 4.461492 2.190534 8 N 2.553197 5.243235 7.421573 2.764654 4.372703 9 N 9.348801 12.642425 13.127845 8.981152 10.100371 10 C 7.268940 5.817034 6.001488 4.047046 2.083614 11 C 6.610208 3.973791 5.090503 3.777053 1.344281 12 C 4.098795 3.021115 5.802447 2.419236 1.447507 13 C 4.036538 2.884212 4.879407 1.404320 2.488462 14 C 2.848870 2.998027 5.891072 2.441186 3.846084 15 C 3.716362 3.809153 5.631346 2.953557 5.045400 16 C 1.733378 4.215374 7.178901 2.944526 4.279296 17 C 1.718087 6.319048 9.539581 4.986177 5.939733 18 C 2.539633 6.326585 8.790944 4.078572 5.340863 19 C 8.191644 11.531050 12.234213 7.951784 9.108752 20 C 3.986100 7.606577 9.482753 4.745186 6.031957 21 C 4.704360 8.678952 10.820477 6.054994 7.000909 22 C 6.078631 9.901084 11.611315 6.935783 7.898680 23 C 6.760629 10.171149 11.196873 6.737530 7.946076 24 C 6.292431 9.279144 9.910267 5.591547 7.107014 25 C 4.975442 7.966692 8.982037 4.463122 6.101320 26 C 5.265852 2.374017 3.622688 2.358612 2.977332 27 C 6.429732 3.622544 2.346885 2.646005 3.597684 28 C 7.600037 4.074951 1.344728 4.030297 4.597542 29 C 7.843865 3.614804 2.351413 4.943925 5.070882 30 C 6.924335 2.342282 3.608086 4.795652 4.649273 31 C 5.600651 1.354720 4.065235 3.684894 3.639927 32 H 8.068572 6.891885 6.629081 4.773799 3.125181 33 H 6.770049 3.348285 4.891529 4.256315 2.133314 34 H 4.128624 4.781942 5.735726 0.974184 3.235206 35 H 2.848956 2.275621 6.230653 3.357363 4.115242 36 H 2.454073 7.230044 10.618462 6.048791 6.865445 37 H 4.432374 8.682746 11.343230 6.556265 7.247807 38 H 6.777446 10.755274 12.650397 7.952673 8.736449 39 H 7.114940 9.724504 9.755152 5.780502 7.438765 40 H 4.914859 7.361374 7.990116 3.627605 5.625712 41 H 6.571881 4.511263 2.587227 2.247332 3.718651 42 H 8.878002 4.500975 2.596256 5.987314 6.032846 43 H 7.363666 2.555013 4.506452 5.765068 5.382908 44 H 4.134875 2.332906 6.145163 3.360445 2.075527 45 H 3.543549 3.867192 6.737771 2.710237 2.045567 46 H 4.207248 4.651970 5.515989 2.615011 5.168724 47 H 3.465089 4.385284 6.609191 3.938015 5.954595 48 H 4.611936 3.474868 4.914283 3.348099 5.238051 6 7 8 9 10 6 N 0.000000 7 N 2.261348 0.000000 8 N 4.468863 6.428058 0.000000 9 N 9.122095 11.218343 7.624481 0.000000 10 C 1.320045 1.359419 5.754912 9.907930 0.000000 11 C 2.203478 1.321384 5.647173 11.277461 2.088091 12 C 2.437844 3.601910 3.344407 9.960646 3.474642 13 C 3.301084 4.375452 2.955287 9.967256 4.273154 14 C 4.629873 5.867975 2.474462 10.037032 5.726193 15 C 5.748144 6.878104 3.183341 10.377054 6.760740 16 C 4.754983 6.435756 1.302884 8.885138 6.013900 17 C 6.081318 8.071026 2.305154 7.760047 7.399493 18 C 5.276600 7.381398 1.379640 6.862052 6.583317 19 C 8.199148 10.351684 6.482149 1.159824 9.070237 20 C 5.639548 7.867323 2.463298 5.387464 6.869476 21 C 6.524079 8.775697 3.726133 4.831128 7.716056 22 C 7.230765 9.486070 4.870878 3.508598 8.316470 23 C 7.154522 9.368857 5.079568 2.595299 8.145276 24 C 6.355193 8.520760 4.247661 3.509434 7.343577 25 C 5.546626 7.730970 2.868657 4.832160 6.665259 26 C 3.995752 4.277135 4.420544 11.308593 4.592206 27 C 4.336714 4.332261 5.187574 11.482899 4.668119 28 C 5.399272 4.863317 6.538701 12.797559 5.480408 29 C 6.093044 5.322526 7.208902 13.882199 6.158504 30 C 5.856269 5.273888 6.681859 13.747555 6.100950 31 C 4.876127 4.770034 5.351103 12.526009 5.366660 32 H 2.099213 2.151299 6.388260 9.625852 1.080817 33 H 3.231643 2.148589 6.122162 12.214750 3.147678 34 H 3.262773 5.010280 1.927222 8.129455 4.384293 35 H 5.106085 6.102211 3.316363 10.930708 6.141881 36 H 6.953243 8.969390 3.347890 7.718060 8.260620 37 H 6.889860 9.096346 4.065400 5.634808 8.107398 38 H 8.049189 10.288406 5.827696 3.490989 9.104917 39 H 6.616311 8.668039 4.887917 3.492446 7.482103 40 H 5.159346 7.228422 2.525814 5.645745 6.248394 41 H 4.128854 4.409714 4.937845 10.682163 4.473919 42 H 7.029326 6.029668 8.283637 14.884765 6.966626 43 H 6.655177 5.952086 7.440556 14.657030 6.874651 44 H 3.262196 3.969448 4.036879 10.874066 4.124812 45 H 2.521151 4.195770 2.735808 9.112254 3.755055 46 H 5.644155 6.907534 3.003627 9.654099 6.641277 47 H 6.655583 7.875126 3.487458 10.577921 7.731552 48 H 6.075728 6.861519 4.185823 11.333608 6.939755 11 12 13 14 15 11 C 0.000000 12 C 2.522814 0.000000 13 C 3.345208 1.553580 0.000000 14 C 4.760635 2.549345 1.563802 0.000000 15 C 5.838617 3.921365 2.560185 1.535560 0.000000 16 C 5.442859 2.968377 2.521358 1.506503 2.487465 17 C 7.221560 4.776108 4.810829 3.917226 4.683610 18 C 6.666367 4.354947 4.256265 3.668986 4.360210 19 C 10.323165 8.889788 8.888457 8.909646 9.278915 20 C 7.368426 5.317517 5.260910 4.931508 5.496163 21 C 8.336978 6.337222 6.491452 6.137436 6.787970 22 C 9.206650 7.408435 7.553400 7.333962 7.903685 23 C 9.209008 7.601639 7.587162 7.528291 7.944146 24 C 8.341630 6.777902 6.569209 6.589511 6.881044 25 C 7.378529 5.593056 5.321759 5.230152 5.569771 26 C 3.218364 2.512447 1.526270 2.538063 3.003386 27 C 3.604207 3.567721 2.533125 3.629158 3.682069 28 C 4.236766 4.702558 3.806477 4.778913 4.684758 29 C 4.540778 5.064357 4.351024 5.133752 5.125998 30 C 4.235093 4.383448 3.849127 4.427631 4.658804 31 C 3.577941 3.107988 2.563087 3.125110 3.625016 32 H 3.131706 4.461223 5.201118 6.635587 7.615272 33 H 1.080479 2.855277 3.537458 4.813378 5.837434 34 H 4.369923 2.654058 1.924419 2.489183 3.077673 35 H 4.874292 2.750180 2.166505 1.092144 2.154623 36 H 8.146179 5.734483 5.869985 4.953923 5.683337 37 H 8.576002 6.486646 6.780583 6.303098 7.067483 38 H 10.034464 8.260756 8.509777 8.263311 8.884033 39 H 8.594431 7.241057 6.913973 7.064956 7.218465 40 H 6.845934 5.127638 4.618885 4.608883 4.791343 41 H 3.909396 3.807569 2.725231 3.871023 3.832963 42 H 5.364399 6.108932 5.433873 6.185426 6.093879 43 H 4.890875 5.066500 4.698393 5.102193 5.371864 44 H 2.734822 1.090386 2.190309 2.808707 4.227381 45 H 3.309280 1.090320 2.180510 2.761191 4.198181 46 H 6.021014 4.219978 2.781087 2.169316 1.092032 47 H 6.795386 4.715622 3.510926 2.171722 1.092351 48 H 5.800551 4.242580 2.825018 2.174084 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431409 0.000000 18 C 2.226551 1.365979 0.000000 19 C 7.734939 6.613591 5.702234 0.000000 20 C 3.596536 2.537478 1.474674 4.227642 0.000000 21 C 4.716778 3.034848 2.503504 3.719613 1.400232 22 C 5.972771 4.411609 3.775404 2.453572 2.420839 23 C 6.316430 5.202634 4.266767 1.435476 2.792166 24 C 5.538497 4.939131 3.764747 2.453878 2.420939 25 C 4.155917 3.756461 2.486843 3.720207 1.399845 26 C 3.866756 6.243621 5.748743 10.258941 6.749623 27 C 4.882252 7.241342 6.555313 10.499016 7.364436 28 C 6.137956 8.535182 7.909375 11.835007 8.746016 29 C 6.585781 8.991720 8.551530 12.880158 9.539429 30 C 5.874280 8.214460 7.955399 12.694054 9.079836 31 C 4.527910 6.848717 6.598252 11.451139 7.747156 32 H 6.809461 8.017645 7.113144 8.883413 7.190385 33 H 5.698543 7.611477 7.192851 11.229383 8.047212 34 H 2.454270 4.196735 3.176603 7.072068 3.772904 35 H 2.120039 4.267295 4.328961 9.789911 5.698868 36 H 3.489842 1.079774 2.208692 6.611082 2.939897 37 H 4.822564 2.753751 2.729105 4.584814 2.161096 38 H 6.859401 5.077255 4.648623 2.675242 3.403688 39 H 6.180056 5.875481 4.633387 2.675748 3.403947 40 H 3.778773 4.022795 2.686501 4.593725 2.150923 41 H 4.904099 7.143892 6.283900 9.741343 6.906036 42 H 7.650978 10.059513 9.629381 13.898872 10.611355 43 H 6.517838 8.773441 8.654796 13.585560 9.854270 44 H 3.357868 5.098361 4.952139 9.786684 6.059363 45 H 2.579006 3.931602 3.508361 8.028373 4.422065 46 H 2.771827 4.805769 4.203380 8.593035 5.104519 47 H 2.697202 4.500073 4.416921 9.470097 5.612509 48 H 3.440354 5.716124 5.413044 10.251677 6.539582 21 22 23 24 25 21 C 0.000000 22 C 1.385581 0.000000 23 C 2.407640 1.399683 0.000000 24 C 2.789161 2.426629 1.399125 0.000000 25 C 2.414385 2.789144 2.407608 1.386106 0.000000 26 C 8.005712 9.042272 8.998111 7.904918 6.702775 27 C 8.679148 9.581484 9.338215 8.132480 7.057236 28 C 10.062373 10.964840 10.698847 9.473011 8.422153 29 C 10.818221 11.820337 11.681264 10.510976 9.378680 30 C 10.293361 11.395960 11.419476 10.343341 9.121507 31 C 8.936806 10.063811 10.147452 9.121912 7.867708 32 H 7.947787 8.379864 8.103206 7.354755 6.868142 33 H 9.044592 10.001746 10.062713 9.177386 8.130995 34 H 5.092154 5.978587 5.818417 4.709249 3.527097 35 H 6.792841 8.060964 8.385515 7.534693 6.162506 36 H 2.942728 4.261890 5.272103 5.281005 4.280886 37 H 1.084417 2.133448 3.385736 3.873339 3.401953 38 H 2.146903 1.083876 2.157500 3.408379 3.872993 39 H 3.873147 3.408494 2.156936 1.083994 2.147657 40 H 3.395676 3.872701 3.390801 2.142476 1.083573 41 H 8.239517 9.026960 8.651729 7.393191 6.419725 42 H 11.896240 12.887220 12.720162 11.530242 10.419857 43 H 11.020720 12.175469 12.282383 11.252647 9.998108 44 H 6.996471 8.148346 8.468428 7.716478 6.492767 45 H 5.340229 6.427513 6.723051 6.022681 4.850103 46 H 6.463167 7.450638 7.321432 6.161903 4.930186 47 H 6.817665 7.975538 8.118893 7.146604 5.830028 48 H 7.844974 8.947440 8.939822 7.826683 6.544361 26 27 28 29 30 26 C 0.000000 27 C 1.393726 0.000000 28 C 2.405806 1.385341 0.000000 29 C 2.825158 2.428889 1.384956 0.000000 30 C 2.443005 2.785991 2.380795 1.390404 0.000000 31 C 1.394895 2.378974 2.720544 2.394028 1.384282 32 H 5.562852 5.496957 6.276190 7.044089 7.096698 33 H 3.047717 3.538594 3.913688 3.897590 3.446705 34 H 3.196802 3.609071 4.993463 5.876966 5.634997 35 H 2.758447 4.040107 4.998699 5.055734 4.099544 36 H 7.297390 8.316597 9.605401 10.031610 9.209919 37 H 8.304166 9.118307 10.487106 11.128527 10.479327 38 H 10.013550 10.597596 11.981808 12.807127 12.337000 39 H 8.132114 8.175252 9.462784 10.593595 10.567579 40 H 5.898449 6.138041 7.481268 8.486792 8.320707 41 H 2.145952 1.081629 2.146072 3.402928 3.867513 42 H 3.908132 3.404815 2.147604 1.083158 2.162284 43 H 3.410097 3.868892 3.377360 2.162277 1.083395 44 H 2.751819 3.991844 4.927257 4.986390 4.057873 45 H 3.461374 4.469491 5.690389 6.121616 5.430671 46 H 3.331593 3.677405 4.769718 5.475312 5.247662 47 H 4.010275 4.742844 5.666664 5.990094 5.425891 48 H 2.668842 3.205909 3.956659 4.270899 3.875627 31 32 33 34 35 31 C 0.000000 32 H 6.403921 0.000000 33 H 2.985094 4.162518 0.000000 34 H 4.434867 5.020115 4.935114 0.000000 35 H 2.823900 7.125576 4.720283 3.491756 0.000000 36 H 7.846543 8.831753 8.541200 5.236918 5.212465 37 H 9.100655 8.406304 9.217327 5.622634 6.805398 38 H 10.990238 9.126133 10.833785 6.999324 8.927654 39 H 9.422576 7.402144 9.456516 4.995745 8.072430 40 H 7.124900 6.515991 7.558288 2.752460 5.624182 41 H 3.366989 5.157601 4.120102 3.169300 4.522552 42 H 3.386790 7.803218 4.659702 6.930352 6.063063 43 H 2.135546 7.889465 3.964442 6.556565 4.572215 44 H 2.820761 5.160693 2.698146 3.633110 2.563568 45 H 4.113493 4.604094 3.797558 2.539236 3.069202 46 H 4.258334 7.388095 6.177231 2.649530 3.061331 47 H 4.433039 8.585473 6.758586 3.890757 2.513031 48 H 3.076790 7.834586 5.640106 3.744715 2.474104 36 37 38 39 40 36 H 0.000000 37 H 2.337168 0.000000 38 H 4.727054 2.457549 0.000000 39 H 6.291327 4.957290 4.303315 0.000000 40 H 4.746997 4.298055 4.956558 2.472203 0.000000 41 H 8.219654 8.790213 10.065414 7.333444 5.455737 42 H 11.095515 12.211598 13.878506 11.572111 9.508272 43 H 9.719877 11.122948 13.084703 11.529311 9.238892 44 H 5.988963 6.999993 8.944546 8.240976 6.075223 45 H 4.837524 5.445894 7.239553 6.597272 4.559880 46 H 5.816429 6.900240 8.477553 6.383456 4.043013 47 H 5.391757 7.007633 8.909317 7.557988 5.159454 48 H 6.713737 8.126169 9.937855 8.088156 5.702222 41 42 43 44 45 41 H 0.000000 42 H 4.287874 0.000000 43 H 4.950498 2.518670 0.000000 44 H 4.474604 5.983309 4.537711 0.000000 45 H 4.538915 7.176786 6.087003 1.772005 0.000000 46 H 3.517069 6.435202 6.082186 4.762015 4.410765 47 H 4.911633 6.909585 6.006427 4.908025 4.852421 48 H 3.564083 5.172135 4.573793 4.424405 4.755941 46 47 48 46 H 0.000000 47 H 1.776012 0.000000 48 H 1.774571 1.771215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319045 0.0730014 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5238415554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4813866467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000567 0.000102 -0.000149 Rot= 1.000000 -0.000003 0.000019 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3668 3507. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2907 1511. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680096 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 0.000001797 0.000020228 0.000007132 2 9 0.000003189 -0.000007215 -0.000000707 3 9 0.000005026 -0.000002735 -0.000003406 4 8 -0.000005805 -0.000000740 -0.000001511 5 7 -0.000022578 0.000012449 -0.000026145 6 7 0.000005202 0.000029912 -0.000013727 7 7 0.000012169 0.000002873 0.000002895 8 7 -0.000011463 -0.000012170 0.000016380 9 7 0.000037509 0.000035771 0.000008456 10 6 0.000036630 -0.000021890 0.000025347 11 6 -0.000011932 -0.000008447 0.000006486 12 6 -0.000011954 -0.000024682 0.000001083 13 6 0.000010933 0.000027728 -0.000024118 14 6 -0.000037211 -0.000030883 -0.000008917 15 6 0.000023387 0.000007651 0.000004822 16 6 0.000004591 0.000010896 -0.000014234 17 6 0.000001280 -0.000002983 -0.000018474 18 6 0.000009260 0.000003765 0.000007196 19 6 -0.000061730 -0.000083753 -0.000009204 20 6 0.000007329 0.000000569 0.000002520 21 6 -0.000005337 -0.000004863 -0.000024103 22 6 0.000030022 -0.000009240 0.000008820 23 6 0.000013599 0.000039816 -0.000001226 24 6 0.000014927 -0.000006791 0.000018117 25 6 -0.000026213 0.000009719 0.000001345 26 6 -0.000023378 0.000000171 0.000008420 27 6 -0.000002774 0.000008269 -0.000008035 28 6 0.000001237 -0.000000183 0.000013495 29 6 -0.000009164 -0.000003799 0.000003604 30 6 -0.000000753 0.000004402 -0.000008586 31 6 0.000009387 0.000002553 0.000025698 32 1 0.000006336 0.000000470 -0.000002217 33 1 -0.000007036 -0.000005013 0.000004641 34 1 0.000015910 -0.000003184 0.000008155 35 1 0.000002193 0.000003524 -0.000002457 36 1 0.000000067 0.000000312 -0.000002960 37 1 0.000001598 -0.000003306 -0.000002959 38 1 0.000005492 -0.000000966 -0.000006226 39 1 -0.000007086 0.000002009 0.000003345 40 1 -0.000007405 -0.000000745 0.000000730 41 1 0.000002452 -0.000004373 -0.000003617 42 1 -0.000000851 0.000002281 -0.000001250 43 1 0.000003484 0.000001512 -0.000000028 44 1 0.000006294 0.000004986 -0.000003380 45 1 0.000003668 0.000002286 0.000003138 46 1 -0.000009957 -0.000004570 -0.000006175 47 1 -0.000008767 0.000001515 0.000002260 48 1 -0.000003575 0.000006870 0.000009575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083753 RMS 0.000015449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000092195 RMS 0.000009822 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= -4.89D-07 DEPred=-6.71D-07 R= 7.28D-01 Trust test= 7.28D-01 RLast= 7.88D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00296 0.00384 0.00758 0.00900 Eigenvalues --- 0.01083 0.01105 0.01293 0.01586 0.01615 Eigenvalues --- 0.01776 0.01797 0.01957 0.02099 0.02100 Eigenvalues --- 0.02126 0.02159 0.02167 0.02189 0.02192 Eigenvalues --- 0.02205 0.02210 0.02217 0.02221 0.02224 Eigenvalues --- 0.02243 0.02252 0.02260 0.02272 0.02277 Eigenvalues --- 0.02323 0.02380 0.02458 0.02524 0.02561 Eigenvalues --- 0.02906 0.04189 0.04424 0.04781 0.05096 Eigenvalues --- 0.05395 0.05552 0.05619 0.05736 0.05916 Eigenvalues --- 0.06898 0.08066 0.08384 0.09484 0.12651 Eigenvalues --- 0.15549 0.15659 0.15945 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16025 0.16099 0.16429 0.17584 Eigenvalues --- 0.18624 0.19187 0.20692 0.22017 0.22195 Eigenvalues --- 0.22440 0.22843 0.23251 0.23453 0.23669 Eigenvalues --- 0.23842 0.24488 0.24692 0.24941 0.24983 Eigenvalues --- 0.25011 0.25034 0.25201 0.25549 0.25894 Eigenvalues --- 0.26472 0.27962 0.28937 0.29531 0.30553 Eigenvalues --- 0.30908 0.32770 0.33796 0.34480 0.34506 Eigenvalues --- 0.34591 0.34643 0.34808 0.35011 0.35252 Eigenvalues --- 0.35389 0.35503 0.35521 0.35554 0.35567 Eigenvalues --- 0.35607 0.35799 0.35898 0.36046 0.36334 Eigenvalues --- 0.38374 0.39941 0.40067 0.41972 0.42596 Eigenvalues --- 0.43140 0.43504 0.44412 0.45857 0.46386 Eigenvalues --- 0.46800 0.46893 0.47010 0.47217 0.47555 Eigenvalues --- 0.47859 0.48225 0.48726 0.50350 0.52202 Eigenvalues --- 0.52802 0.53650 0.53997 0.56125 0.59857 Eigenvalues --- 0.64078 0.65306 1.27948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.13848663D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79941 0.18419 -0.00027 -0.00019 0.01687 Iteration 1 RMS(Cart)= 0.00174867 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000123 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 3.27561 0.00000 0.00001 -0.00005 -0.00004 3.27557 R2 3.24671 0.00000 0.00001 -0.00003 -0.00003 3.24669 R3 2.56005 -0.00001 0.00000 -0.00002 -0.00002 2.56003 R4 2.54117 0.00001 0.00000 0.00002 0.00002 2.54119 R5 2.65378 0.00001 0.00000 0.00006 0.00005 2.65383 R6 1.84094 0.00001 -0.00001 0.00006 0.00005 1.84099 R7 2.55550 0.00002 0.00002 -0.00005 -0.00004 2.55547 R8 2.54032 -0.00002 -0.00001 0.00000 -0.00001 2.54031 R9 2.73539 0.00001 -0.00001 0.00008 0.00007 2.73546 R10 2.49452 0.00000 0.00000 -0.00001 0.00000 2.49452 R11 2.56893 0.00001 -0.00001 0.00006 0.00005 2.56898 R12 2.49705 0.00003 0.00000 0.00002 0.00003 2.49708 R13 2.46209 0.00002 -0.00002 0.00008 0.00006 2.46216 R14 2.60714 0.00000 0.00000 -0.00001 -0.00001 2.60714 R15 2.19175 0.00002 -0.00001 0.00004 0.00004 2.19178 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00001 -0.00002 -0.00001 2.04180 R18 2.93584 0.00000 -0.00002 0.00007 0.00005 2.93589 R19 2.06053 0.00000 0.00002 -0.00007 -0.00005 2.06048 R20 2.06041 0.00000 0.00001 -0.00003 -0.00002 2.06039 R21 2.95516 0.00002 -0.00006 0.00026 0.00019 2.95535 R22 2.88423 -0.00002 -0.00003 0.00003 0.00000 2.88423 R23 2.90179 -0.00001 0.00000 -0.00002 -0.00002 2.90177 R24 2.84688 0.00000 0.00000 -0.00002 -0.00002 2.84686 R25 2.06385 0.00000 0.00002 -0.00006 -0.00004 2.06381 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00001 0.00001 -0.00003 -0.00002 2.06422 R28 2.06412 -0.00001 0.00000 -0.00001 -0.00001 2.06411 R29 2.58133 0.00000 0.00000 0.00001 0.00001 2.58133 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78673 0.00001 -0.00001 0.00005 0.00005 2.78678 R32 2.71266 0.00000 0.00002 -0.00008 -0.00005 2.71260 R33 2.64606 -0.00001 -0.00002 0.00006 0.00004 2.64609 R34 2.64532 -0.00002 -0.00003 0.00007 0.00004 2.64536 R35 2.61837 0.00002 0.00001 0.00001 0.00002 2.61839 R36 2.04925 0.00000 0.00001 -0.00003 -0.00003 2.04923 R37 2.64502 -0.00002 -0.00003 0.00006 0.00003 2.64505 R38 2.04823 -0.00001 0.00000 -0.00001 -0.00001 2.04821 R39 2.64396 -0.00001 -0.00001 0.00003 0.00002 2.64398 R40 2.61936 0.00002 0.00001 0.00001 0.00002 2.61938 R41 2.04845 -0.00001 0.00000 -0.00001 -0.00001 2.04844 R42 2.04766 0.00000 0.00000 -0.00002 -0.00002 2.04764 R43 2.63376 0.00000 0.00000 0.00002 0.00001 2.63377 R44 2.63597 -0.00002 0.00000 -0.00003 -0.00003 2.63594 R45 2.61792 -0.00001 -0.00001 0.00001 0.00000 2.61791 R46 2.04398 0.00000 0.00000 0.00002 0.00002 2.04400 R47 2.61719 0.00000 -0.00001 0.00004 0.00003 2.61722 R48 2.62748 0.00000 0.00001 -0.00003 -0.00002 2.62746 R49 2.04687 0.00000 0.00000 0.00002 0.00001 2.04689 R50 2.61591 0.00001 0.00000 0.00001 0.00001 2.61593 R51 2.04732 0.00000 0.00000 -0.00002 -0.00001 2.04731 A1 1.56330 0.00000 0.00000 -0.00001 -0.00002 1.56328 A2 1.86073 0.00003 -0.00001 0.00019 0.00018 1.86091 A3 1.91284 -0.00001 -0.00002 0.00005 0.00003 1.91287 A4 2.11265 0.00001 0.00001 0.00000 0.00001 2.11266 A5 2.25581 0.00001 0.00001 -0.00003 -0.00002 2.25579 A6 1.78823 0.00003 0.00002 -0.00004 -0.00001 1.78821 A7 1.78567 0.00001 0.00002 -0.00005 -0.00004 1.78564 A8 1.95774 0.00001 0.00001 -0.00004 -0.00003 1.95771 A9 2.00909 -0.00003 -0.00002 0.00004 0.00002 2.00911 A10 2.12267 0.00002 0.00002 -0.00004 -0.00002 2.12265 A11 2.15140 0.00001 0.00000 0.00000 0.00000 2.15140 A12 1.92893 0.00000 0.00001 0.00000 0.00000 1.92893 A13 2.14444 -0.00001 0.00002 -0.00011 -0.00009 2.14435 A14 2.20978 0.00001 -0.00002 0.00012 0.00009 2.20987 A15 1.95446 0.00001 0.00003 -0.00008 -0.00005 1.95441 A16 1.90103 -0.00001 -0.00001 -0.00008 -0.00009 1.90094 A17 1.86002 0.00000 -0.00005 0.00018 0.00013 1.86016 A18 1.93124 0.00000 0.00000 0.00002 0.00002 1.93125 A19 1.91783 0.00000 -0.00001 0.00006 0.00005 1.91788 A20 1.89714 0.00000 0.00004 -0.00011 -0.00007 1.89707 A21 1.91367 0.00000 -0.00001 -0.00002 -0.00002 1.91365 A22 1.92947 0.00001 0.00000 0.00010 0.00009 1.92957 A23 1.86948 0.00000 -0.00002 0.00011 0.00009 1.86958 A24 1.91509 0.00000 -0.00001 0.00001 0.00000 1.91510 A25 1.90806 0.00000 0.00005 -0.00018 -0.00013 1.90793 A26 1.92748 -0.00001 -0.00001 -0.00003 -0.00004 1.92745 A27 1.94402 0.00000 0.00002 -0.00001 0.00001 1.94403 A28 1.92681 0.00001 0.00004 -0.00017 -0.00013 1.92668 A29 1.88494 -0.00001 -0.00006 0.00010 0.00004 1.88498 A30 1.91471 0.00000 -0.00006 0.00026 0.00020 1.91491 A31 1.90231 0.00000 0.00002 -0.00008 -0.00006 1.90225 A32 1.88987 0.00000 0.00003 -0.00009 -0.00006 1.88981 A33 1.92253 0.00002 -0.00002 0.00019 0.00017 1.92270 A34 1.92552 -0.00001 0.00002 -0.00011 -0.00009 1.92543 A35 1.92885 -0.00001 0.00001 -0.00012 -0.00011 1.92875 A36 1.89874 0.00000 -0.00001 0.00001 0.00000 1.89874 A37 1.89656 0.00000 -0.00001 0.00005 0.00004 1.89660 A38 1.89090 0.00000 0.00000 -0.00002 -0.00002 1.89088 A39 1.98473 -0.00001 0.00000 0.00003 0.00002 1.98475 A40 2.14617 -0.00002 -0.00004 0.00011 0.00007 2.14624 A41 2.15219 0.00003 0.00004 -0.00014 -0.00009 2.15210 A42 1.92591 0.00001 0.00000 0.00004 0.00004 1.92595 A43 2.10990 -0.00001 0.00001 -0.00008 -0.00007 2.10983 A44 2.24715 0.00000 -0.00001 0.00004 0.00003 2.24718 A45 1.99299 -0.00001 -0.00001 -0.00001 -0.00002 1.99296 A46 2.08174 0.00001 0.00001 0.00001 0.00002 2.08176 A47 2.20841 0.00000 0.00001 0.00000 0.00001 2.20842 A48 2.11333 0.00001 0.00001 0.00001 0.00001 2.11334 A49 2.09044 0.00000 0.00001 -0.00001 -0.00001 2.09043 A50 2.07942 -0.00001 -0.00001 0.00000 -0.00001 2.07941 A51 2.10629 0.00001 0.00001 0.00000 0.00000 2.10630 A52 2.10022 -0.00001 -0.00002 0.00005 0.00003 2.10025 A53 2.07653 0.00000 0.00001 -0.00004 -0.00003 2.07650 A54 2.08798 0.00000 0.00002 -0.00005 -0.00003 2.08795 A55 2.09931 0.00000 0.00001 -0.00004 -0.00003 2.09929 A56 2.09585 0.00000 -0.00003 0.00009 0.00006 2.09591 A57 2.09184 0.00000 0.00001 -0.00005 -0.00003 2.09181 A58 2.09295 0.00001 0.00002 -0.00005 -0.00003 2.09292 A59 2.09839 -0.00001 -0.00003 0.00010 0.00006 2.09845 A60 2.08798 0.00000 0.00002 -0.00008 -0.00005 2.08792 A61 2.09559 0.00000 -0.00003 0.00009 0.00006 2.09565 A62 2.09962 0.00000 0.00001 -0.00002 -0.00001 2.09960 A63 2.10627 0.00001 0.00000 0.00003 0.00003 2.10629 A64 2.08526 -0.00001 -0.00001 0.00001 0.00000 2.08526 A65 2.09164 0.00000 0.00002 -0.00004 -0.00003 2.09162 A66 2.09917 0.00000 -0.00001 0.00004 0.00003 2.09920 A67 2.13981 -0.00001 0.00000 -0.00001 -0.00001 2.13979 A68 2.04380 0.00001 0.00001 -0.00004 -0.00002 2.04378 A69 2.09304 0.00000 -0.00001 0.00003 0.00002 2.09306 A70 2.08875 0.00000 0.00000 0.00002 0.00002 2.08877 A71 2.10139 0.00000 0.00001 -0.00005 -0.00004 2.10135 A72 2.06901 0.00000 0.00000 -0.00001 -0.00001 2.06900 A73 2.07600 0.00000 -0.00001 0.00005 0.00004 2.07604 A74 2.13817 0.00000 0.00001 -0.00004 -0.00003 2.13814 A75 2.06207 0.00000 -0.00001 0.00004 0.00003 2.06210 A76 2.10240 0.00000 0.00000 -0.00001 0.00000 2.10239 A77 2.11872 0.00000 0.00000 -0.00003 -0.00002 2.11869 A78 2.08160 0.00000 0.00001 -0.00004 -0.00003 2.08158 A79 2.11837 0.00000 0.00000 -0.00002 -0.00002 2.11835 A80 2.08321 0.00000 -0.00001 0.00006 0.00005 2.08326 A81 2.08381 0.00000 0.00001 -0.00006 -0.00005 2.08377 A82 2.05164 0.00001 0.00000 0.00001 0.00001 2.05166 A83 2.14768 0.00000 -0.00002 0.00005 0.00003 2.14771 A84 3.14126 0.00001 0.00015 0.00019 0.00033 3.14159 A85 3.14341 -0.00009 -0.00048 -0.00293 -0.00341 3.13999 D1 0.00040 -0.00001 -0.00029 0.00049 0.00020 0.00060 D2 3.12758 -0.00001 -0.00021 0.00032 0.00011 3.12769 D3 0.00793 0.00001 0.00029 -0.00051 -0.00022 0.00771 D4 -3.11309 0.00000 0.00009 -0.00011 -0.00002 -3.11311 D5 1.26174 0.00000 -0.00019 0.00071 0.00051 1.26225 D6 -0.85191 -0.00001 -0.00017 0.00064 0.00046 -0.85144 D7 -2.95278 -0.00001 -0.00015 0.00054 0.00039 -2.95239 D8 0.00523 -0.00001 0.00003 -0.00025 -0.00022 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0.00001 0.00012 -0.00016 -0.00003 -3.13579 D28 0.01515 0.00000 0.00004 -0.00008 -0.00005 0.01511 D29 -3.13627 0.00000 -0.00007 0.00012 0.00004 -3.13623 D30 0.95048 0.00000 -0.00039 0.00170 0.00131 0.95178 D31 3.07278 0.00001 -0.00041 0.00182 0.00141 3.07419 D32 -1.09413 0.00000 -0.00040 0.00168 0.00128 -1.09285 D33 3.07498 -0.00001 -0.00038 0.00155 0.00118 3.07615 D34 -1.08590 0.00001 -0.00039 0.00167 0.00128 -1.08462 D35 1.03037 0.00000 -0.00038 0.00154 0.00115 1.03152 D36 -1.11308 0.00000 -0.00034 0.00148 0.00114 -1.11195 D37 1.00922 0.00001 -0.00036 0.00160 0.00124 1.01046 D38 3.12549 0.00000 -0.00035 0.00146 0.00111 3.12660 D39 -1.04203 0.00000 -0.00007 0.00017 0.00010 -1.04193 D40 1.08965 0.00000 -0.00010 0.00037 0.00027 1.08992 D41 -3.13038 0.00000 -0.00008 0.00022 0.00015 -3.13023 D42 3.12835 0.00000 -0.00005 0.00012 0.00007 3.12842 D43 -1.02316 0.00000 -0.00008 0.00032 0.00024 -1.02292 D44 1.04000 0.00000 -0.00006 0.00017 0.00011 1.04012 D45 1.02380 0.00000 -0.00010 0.00036 0.00026 1.02406 D46 -3.12770 0.00001 -0.00013 0.00056 0.00043 -3.12728 D47 -1.06454 0.00000 -0.00011 0.00041 0.00030 -1.06424 D48 -0.02888 0.00000 -0.00011 -0.00009 -0.00020 -0.02908 D49 -3.13859 0.00000 -0.00009 -0.00013 -0.00021 -3.13881 D50 2.04342 0.00000 -0.00010 -0.00015 -0.00025 2.04317 D51 -1.06630 0.00000 -0.00007 -0.00018 -0.00026 -1.06656 D52 -2.13102 -0.00001 -0.00009 -0.00026 -0.00035 -2.13137 D53 1.04245 -0.00001 -0.00006 -0.00030 -0.00036 1.04208 D54 1.00635 0.00001 -0.00005 0.00041 0.00036 1.00671 D55 3.10284 0.00001 -0.00006 0.00048 0.00042 3.10326 D56 -1.08956 0.00000 -0.00004 0.00030 0.00027 -1.08929 D57 -1.13230 0.00000 -0.00008 0.00046 0.00038 -1.13192 D58 0.96419 0.00000 -0.00009 0.00052 0.00044 0.96462 D59 3.05497 -0.00001 -0.00007 0.00035 0.00029 3.05526 D60 3.08436 0.00000 -0.00009 0.00047 0.00038 3.08474 D61 -1.10233 0.00000 -0.00010 0.00053 0.00043 -1.10190 D62 0.98845 -0.00001 -0.00008 0.00036 0.00028 0.98874 D63 2.37196 -0.00001 0.00020 -0.00154 -0.00134 2.37062 D64 -0.78542 -0.00001 0.00028 -0.00172 -0.00144 -0.78686 D65 -1.76238 0.00000 0.00022 -0.00149 -0.00128 -1.76366 D66 1.36342 0.00000 0.00030 -0.00168 -0.00138 1.36204 D67 0.31182 0.00000 0.00023 -0.00150 -0.00127 0.31055 D68 -2.84556 0.00000 0.00031 -0.00169 -0.00138 -2.84694 D69 -0.01455 -0.00001 -0.00025 0.00045 0.00020 -0.01435 D70 3.13771 0.00000 -0.00013 0.00023 0.00010 3.13782 D71 3.10441 0.00000 -0.00003 0.00001 -0.00003 3.10438 D72 -0.02651 0.00000 0.00009 -0.00021 -0.00013 -0.02664 D73 2.83073 0.00000 -0.00005 0.00056 0.00051 2.83124 D74 -0.30866 0.00000 -0.00007 0.00059 0.00052 -0.30814 D75 -0.32203 0.00000 -0.00018 0.00079 0.00061 -0.32141 D76 2.82177 0.00000 -0.00019 0.00082 0.00062 2.82239 D77 3.13241 0.00000 -0.00001 0.00009 0.00008 3.13248 D78 -0.02785 0.00000 -0.00004 0.00017 0.00014 -0.02771 D79 -0.01138 0.00000 0.00000 0.00007 0.00007 -0.01131 D80 3.11155 0.00000 -0.00002 0.00015 0.00013 3.11169 D81 -3.13608 0.00000 0.00002 -0.00009 -0.00007 -3.13614 D82 -0.00089 0.00000 0.00003 -0.00012 -0.00010 -0.00098 D83 0.00768 0.00000 0.00000 -0.00006 -0.00006 0.00762 D84 -3.14032 0.00000 0.00001 -0.00010 -0.00009 -3.14041 D85 0.00735 0.00000 -0.00001 -0.00004 -0.00006 0.00729 D86 3.13920 0.00000 -0.00001 0.00003 0.00002 3.13922 D87 -3.11584 0.00000 0.00001 -0.00013 -0.00012 -3.11595 D88 0.01602 0.00000 0.00001 -0.00005 -0.00004 0.01598 D89 3.13805 0.00000 0.00002 0.00008 0.00011 3.13815 D90 0.00047 0.00000 0.00002 0.00002 0.00004 0.00050 D91 0.00617 0.00000 0.00002 0.00001 0.00003 0.00620 D92 -3.13141 0.00000 0.00002 -0.00006 -0.00004 -3.13145 D93 3.14150 0.00000 -0.00002 -0.00008 -0.00010 3.14140 D94 0.00301 0.00000 -0.00002 -0.00003 -0.00005 0.00297 D95 -0.00411 0.00000 -0.00001 -0.00002 -0.00003 -0.00414 D96 3.14059 0.00000 -0.00001 0.00004 0.00002 3.14062 D97 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D98 -3.13519 0.00000 0.00000 0.00007 0.00007 -3.13512 D99 3.13845 0.00000 0.00000 -0.00001 -0.00001 3.13844 D100 0.00329 0.00000 0.00000 0.00002 0.00002 0.00330 D101 -3.10968 0.00000 0.00002 -0.00001 0.00001 -3.10967 D102 0.02689 0.00000 -0.00002 0.00014 0.00012 0.02701 D103 0.00175 0.00000 -0.00001 0.00003 0.00002 0.00177 D104 3.13832 0.00000 -0.00004 0.00017 0.00013 3.13845 D105 -0.02213 -0.00001 -0.00003 -0.00012 -0.00014 -0.02227 D106 3.10864 0.00000 -0.00001 0.00006 0.00004 3.10869 D107 -3.13280 0.00000 0.00000 -0.00016 -0.00016 -3.13296 D108 -0.00203 0.00000 0.00001 0.00002 0.00003 -0.00199 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00033 0.00000 0.00000 -0.00008 -0.00008 -0.00041 D111 0.00272 0.00000 0.00004 -0.00015 -0.00012 0.00261 D112 -3.13686 0.00000 0.00004 -0.00023 -0.00019 -3.13705 D113 -3.14050 0.00000 0.00000 0.00001 0.00001 -3.14049 D114 0.00055 0.00000 0.00000 -0.00003 -0.00003 0.00052 D115 -0.00093 0.00000 0.00000 0.00009 0.00009 -0.00084 D116 3.14012 0.00000 0.00000 0.00005 0.00005 3.14017 D117 0.00069 0.00000 0.00001 -0.00004 -0.00003 0.00066 D118 3.14121 0.00000 0.00001 -0.00003 -0.00002 3.14119 D119 -3.14035 0.00000 0.00001 0.00000 0.00000 -3.14035 D120 0.00017 0.00000 0.00000 0.00001 0.00002 0.00018 D121 3.13177 0.00000 0.00000 0.00016 0.00016 3.13193 D122 0.00081 0.00000 -0.00001 -0.00001 -0.00002 0.00078 D123 -0.00877 0.00000 0.00000 0.00015 0.00015 -0.00863 D124 -3.13973 0.00000 -0.00001 -0.00003 -0.00004 -3.13977 Item Value Threshold Converged? Maximum Force 0.000092 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.008618 0.000006 NO RMS Displacement 0.001749 0.000004 NO Predicted change in Energy=-2.163978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993355 7.925915 6.676264 2 9 0 -2.007917 10.811924 2.836189 3 9 0 2.410863 9.471272 -0.001041 4 8 0 1.073059 8.393141 4.470030 5 7 0 1.117947 11.168571 5.084784 6 7 0 2.151233 10.905496 5.916538 7 7 0 2.701762 12.548364 4.463351 8 7 0 -0.511339 7.358146 6.486036 9 7 0 3.790421 4.284874 11.979620 10 6 0 3.071880 11.757397 5.505213 11 6 0 1.466333 12.143358 4.227174 12 6 0 -0.104512 10.395703 5.145235 13 6 0 -0.064437 9.168752 4.193039 14 6 0 -1.365214 8.319146 4.371768 15 6 0 -1.373796 7.104129 3.432847 16 6 0 -1.499362 7.858784 5.799909 17 6 0 -2.209558 7.234554 8.039883 18 6 0 -0.891063 7.006719 7.764983 19 6 0 2.997742 4.745470 11.269166 20 6 0 0.109666 6.429133 8.681320 21 6 0 -0.108461 6.399162 10.064154 22 6 0 0.832766 5.844731 10.916539 23 6 0 2.017519 5.317163 10.390055 24 6 0 2.251366 5.349498 9.010981 25 6 0 1.300684 5.902735 8.167506 26 6 0 0.062016 9.652687 2.751055 27 6 0 1.187445 9.326307 1.996484 28 6 0 1.312347 9.800981 0.701012 29 6 0 0.351628 10.601544 0.105813 30 6 0 -0.776835 10.933335 0.847214 31 6 0 -0.900064 10.457983 2.141475 32 1 0 4.042444 11.814487 5.977344 33 1 0 0.798010 12.522374 3.467496 34 1 0 0.906209 7.947422 5.320080 35 1 0 -2.219885 8.956753 4.135711 36 1 0 -2.758109 7.020450 8.944958 37 1 0 -1.011670 6.826462 10.485530 38 1 0 0.658212 5.826951 11.986112 39 1 0 3.170200 4.940999 8.606132 40 1 0 1.475582 5.924125 7.098363 41 1 0 1.961053 8.706474 2.429242 42 1 0 0.483909 10.955445 -0.909324 43 1 0 -1.560452 11.556531 0.433326 44 1 0 -0.945649 11.044981 4.900677 45 1 0 -0.210128 10.060801 6.177448 46 1 0 -0.494369 6.482482 3.613662 47 1 0 -2.270201 6.502487 3.599258 48 1 0 -1.365285 7.426804 2.389351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903704 0.000000 3 F 8.728121 5.419671 0.000000 4 O 4.649891 4.244097 4.789839 0.000000 5 N 5.472699 3.867092 5.515257 2.843052 0.000000 6 N 5.993487 5.176469 6.094435 3.093020 1.352295 7 N 7.661487 5.276738 5.429909 4.463025 2.190543 8 N 2.553223 5.243063 7.422043 2.765106 4.374634 9 N 9.348924 12.642209 13.127762 8.980861 10.102780 10 C 7.269023 5.815663 5.998511 4.047852 2.083585 11 C 6.608607 3.972149 5.090185 3.778594 1.344276 12 C 4.097477 3.021239 5.802227 2.419262 1.447545 13 C 4.036039 2.884123 4.879439 1.404348 2.488477 14 C 2.848890 2.997501 5.891316 2.441374 3.846258 15 C 3.717265 3.808655 5.631926 2.953710 5.045529 16 C 1.733355 4.214653 7.179205 2.944735 4.279766 17 C 1.718072 6.317964 9.539793 4.986156 5.939815 18 C 2.539658 6.326133 8.791351 4.078805 5.342340 19 C 8.191655 11.531417 12.234998 7.952242 9.112433 20 C 3.986144 7.606482 9.483328 4.745568 6.034399 21 C 4.704401 8.678933 10.820952 6.055259 7.003247 22 C 6.078689 9.901240 11.611880 6.936110 7.901517 23 C 6.760671 10.171402 11.197598 6.737977 7.949472 24 C 6.292529 9.279420 9.911155 5.592173 7.110645 25 C 4.975523 7.966801 8.982878 4.463772 6.104555 26 C 5.265387 2.373963 3.622709 2.358716 2.976438 27 C 6.429660 3.622500 2.346885 2.646188 3.596715 28 C 7.599907 4.074941 1.344738 4.030481 4.596254 29 C 7.843388 3.614785 2.351464 4.944077 5.069410 30 C 6.923537 2.342291 3.608127 4.795779 4.647853 31 C 5.599781 1.354711 4.065244 3.684963 3.638732 32 H 8.069197 6.890490 6.625239 4.774395 3.125148 33 H 6.767428 3.346253 4.892981 4.258085 2.133252 34 H 4.128716 4.781968 5.735889 0.974212 3.236665 35 H 2.848736 2.274939 6.230671 3.357515 4.115094 36 H 2.454013 7.228770 10.618648 6.048728 6.865250 37 H 4.432423 8.682674 11.343584 6.556433 7.249637 38 H 6.777468 10.755430 12.650876 7.952918 8.739141 39 H 7.115020 9.724859 9.756197 5.781230 7.442733 40 H 4.914949 7.361486 7.991153 3.628526 5.629087 41 H 6.572110 4.511236 2.587183 2.247560 3.718152 42 H 8.877532 4.500963 2.596324 5.987483 6.031315 43 H 7.362667 2.555076 4.506475 5.765188 5.381486 44 H 4.132116 2.333418 6.145695 3.360490 2.075476 45 H 3.543009 3.867848 6.737274 2.709785 2.045691 46 H 4.208082 4.651813 5.517184 2.615496 5.169448 47 H 3.466564 4.384326 6.609704 3.938300 5.954719 48 H 4.612737 3.474432 4.914582 3.347918 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261382 0.000000 8 N 4.471836 6.430679 0.000000 9 N 9.125818 11.223402 7.624278 0.000000 10 C 1.320043 1.359445 5.758028 9.913267 0.000000 11 C 2.203483 1.321399 5.649062 11.280850 2.088092 12 C 2.437865 3.601956 3.345147 9.961002 3.474659 13 C 3.300898 4.375695 2.955647 9.967098 4.273098 14 C 4.630434 5.868131 2.474419 10.036699 5.726610 15 C 5.748473 6.878358 3.182816 10.376159 6.761038 16 C 4.756354 6.436458 1.302919 8.885014 6.015171 17 C 6.082838 8.071508 2.305139 7.760277 7.400963 18 C 5.279468 7.383698 1.379637 6.862062 6.586381 19 C 8.204458 10.358179 6.482134 1.159842 9.077212 20 C 5.643567 7.871164 2.463328 5.387448 6.874065 21 C 6.528092 8.779467 3.726244 4.831201 7.720699 22 C 7.235311 9.490811 4.870976 3.508706 8.322002 23 C 7.159588 9.374661 5.079577 2.595288 8.151685 24 C 6.360402 8.526867 4.247653 3.509264 7.350158 25 C 5.551388 7.736160 2.868622 4.832027 6.670983 26 C 3.994326 4.276116 4.420830 11.308441 4.590694 27 C 4.334691 4.331309 5.188024 11.482793 4.666098 28 C 5.396795 4.861459 6.539096 12.797472 5.477578 29 C 6.090607 5.319904 7.209132 13.882108 6.155428 30 C 5.854264 5.271186 6.681974 13.747448 6.098249 31 C 4.874606 4.768014 5.351196 12.525854 5.364657 32 H 2.099199 2.151320 6.391767 9.632544 1.080816 33 H 3.231611 2.148645 6.123334 12.217495 3.147691 34 H 3.264361 5.012651 1.927730 8.129109 4.386379 35 H 5.106429 6.101609 3.316429 10.930560 6.141817 36 H 6.954607 8.969550 3.347882 7.718536 8.261917 37 H 6.893342 9.099252 4.065584 5.634896 8.111292 38 H 8.053599 10.292979 5.827799 3.491243 9.110325 39 H 6.621740 8.674910 4.887856 3.492220 7.489236 40 H 5.164037 7.233765 2.525711 5.645556 6.254068 41 H 4.127118 4.409804 4.938450 10.682081 4.472546 42 H 7.026724 6.026765 8.283865 14.884704 6.963261 43 H 6.653274 5.949059 7.440589 14.656935 6.871890 44 H 3.262225 3.969260 4.036674 10.873860 4.124747 45 H 2.521430 4.195855 2.736841 9.112131 3.755251 46 H 5.644954 6.908846 3.002932 9.652883 6.642351 47 H 6.656227 7.875259 3.487009 10.577307 7.732048 48 H 6.075216 6.860956 4.185303 11.332532 6.939096 11 12 13 14 15 11 C 0.000000 12 C 2.522833 0.000000 13 C 3.345550 1.553606 0.000000 14 C 4.760584 2.549453 1.563904 0.000000 15 C 5.838760 3.921456 2.560270 1.535550 0.000000 16 C 5.443015 2.968192 2.521321 1.506491 2.487620 17 C 7.221169 4.775256 4.810497 3.917183 4.684046 18 C 6.667718 4.355107 4.256346 3.668950 4.360037 19 C 10.327808 8.891099 8.888979 8.909581 9.278012 20 C 7.371047 5.318218 5.261226 4.931496 5.495703 21 C 8.339431 6.337833 6.491731 6.137510 6.787657 22 C 9.209871 7.409305 7.553778 7.334022 7.903205 23 C 9.213134 7.602810 7.587641 7.528251 7.943362 24 C 8.346114 6.779258 6.569796 6.589443 6.880124 25 C 7.382346 5.594235 5.322294 5.230074 5.568948 26 C 3.217838 2.512350 1.526270 2.538115 3.003589 27 C 3.604100 3.567547 2.533157 3.629382 3.682549 28 C 4.236067 4.702373 3.806508 4.779082 4.685222 29 C 4.539315 5.064209 4.351025 5.133737 5.126222 30 C 4.233213 4.383384 3.849131 4.427489 4.658828 31 C 3.576376 3.107951 2.563065 3.124931 3.624968 32 H 3.131709 4.461233 5.200974 6.636116 7.615615 33 H 1.080472 2.855185 3.537938 4.812937 5.837407 34 H 4.371964 2.654470 1.924584 2.489344 3.077533 35 H 4.873502 2.750367 2.166606 1.092121 2.154553 36 H 8.145402 5.733394 5.869566 4.953871 5.683898 37 H 8.577698 6.487000 6.780783 6.303267 7.067430 38 H 10.037488 8.261527 8.510102 8.263384 8.883613 39 H 8.599559 7.242606 6.914634 7.064820 7.217334 40 H 6.850013 5.128979 4.619543 4.608749 4.790341 41 H 3.910177 3.807450 2.725306 3.871367 3.833530 42 H 5.362827 6.108784 5.433881 6.185407 6.094108 43 H 4.888668 5.066495 4.698402 5.101970 5.371764 44 H 2.734538 1.090358 2.190324 2.808194 4.227073 45 H 3.309249 1.090311 2.180564 2.761895 4.198675 46 H 6.022148 4.220309 2.781468 2.169431 1.092030 47 H 6.795248 4.715654 3.510974 2.171641 1.092340 48 H 5.800132 4.242500 2.824867 2.173994 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431363 0.000000 18 C 2.226558 1.365983 0.000000 19 C 7.734949 6.613606 5.702223 0.000000 20 C 3.596582 2.537508 1.474699 4.227606 0.000000 21 C 4.716873 3.034825 2.503553 3.719576 1.400253 22 C 5.972867 4.411632 3.775461 2.453537 2.420869 23 C 6.316465 5.202680 4.266784 1.435446 2.792160 24 C 5.538543 4.939262 3.764804 2.453839 2.420985 25 C 4.155948 3.756571 2.486877 3.720157 1.399866 26 C 3.866717 6.243326 5.748824 10.259507 6.749935 27 C 4.882478 7.241390 6.555628 10.499708 7.364934 28 C 6.138126 8.535186 7.909653 11.835735 8.746492 29 C 6.585714 8.991428 8.551604 12.880838 9.539753 30 C 5.874019 8.213901 7.955306 12.694652 9.080030 31 C 4.527596 6.848101 6.598117 11.451656 7.747306 32 H 6.811070 8.019812 7.116865 8.891894 7.195850 33 H 5.697994 7.610074 7.193317 11.233214 8.048935 34 H 2.454560 4.196846 3.176894 7.072385 3.773277 35 H 2.119963 4.267158 4.328974 9.790031 5.698968 36 H 3.489783 1.079773 2.208708 6.611149 2.939948 37 H 4.822715 2.753664 2.729178 4.584757 2.161120 38 H 6.859488 5.077221 4.648659 2.675259 3.403700 39 H 6.180062 5.875613 4.633420 2.675766 3.403978 40 H 3.778780 4.022927 2.686522 4.593669 2.150933 41 H 4.904533 7.144217 6.284414 9.742101 6.906692 42 H 7.650914 10.059230 9.629465 13.899596 10.611692 43 H 6.517459 8.772715 8.654598 13.586136 9.854385 44 H 3.356645 5.096218 4.951241 9.787329 6.059125 45 H 2.579446 3.931166 3.508754 8.029244 4.422743 46 H 2.771983 4.806133 4.203053 8.591786 5.103808 47 H 2.697517 4.500972 4.416961 9.469204 5.612175 48 H 3.440419 5.716491 5.412834 10.250691 6.539090 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407638 1.399698 0.000000 24 C 2.789220 2.426693 1.399134 0.000000 25 C 2.414415 2.789175 2.407586 1.386116 0.000000 26 C 8.005992 9.042661 8.998615 7.905527 6.703311 27 C 8.679565 9.581991 9.338858 8.133271 7.057986 28 C 10.062778 10.965351 10.699507 9.473808 8.422885 29 C 10.818515 11.820769 11.681845 10.511661 9.379254 30 C 10.293563 11.396316 11.419966 10.343903 9.121935 31 C 8.936974 10.064122 10.147876 9.122403 7.868076 32 H 7.953475 8.386636 8.110952 7.362539 6.874799 33 H 9.046066 10.004018 10.065986 9.181101 8.134027 34 H 5.092436 5.978885 5.818756 4.709714 3.527632 35 H 6.793072 8.061203 8.385644 7.534761 6.162532 36 H 2.942657 4.261904 5.272202 5.281219 4.281065 37 H 1.084403 2.133426 3.385718 3.873386 3.401983 38 H 2.146889 1.083868 2.157544 3.408446 3.873017 39 H 3.873200 3.408565 2.156978 1.083988 2.147654 40 H 3.395699 3.872724 3.390772 2.142462 1.083565 41 H 8.240052 9.027559 8.652465 7.394109 6.420647 42 H 11.896548 12.887675 12.720776 11.530958 10.420453 43 H 11.020870 12.175792 12.282835 11.253149 9.998452 44 H 6.996143 8.148372 8.468856 7.717125 6.493140 45 H 5.340826 6.428208 6.723880 6.023640 4.851020 46 H 6.462562 7.449834 7.320317 6.160663 4.929078 47 H 6.817528 7.975190 8.118156 7.145677 5.829220 48 H 7.844632 8.946917 8.938971 7.825685 6.543489 26 27 28 29 30 26 C 0.000000 27 C 1.393733 0.000000 28 C 2.405826 1.385340 0.000000 29 C 2.825157 2.428881 1.384971 0.000000 30 C 2.443019 2.785994 2.380816 1.390392 0.000000 31 C 1.394879 2.378951 2.720542 2.394005 1.384289 32 H 5.561127 5.494479 6.272744 7.040472 7.093668 33 H 3.047963 3.539828 3.914582 3.897404 3.445440 34 H 3.196948 3.609252 4.993638 5.877117 5.635144 35 H 2.758381 4.040143 4.998654 5.055501 4.099205 36 H 7.297000 8.316589 9.605343 10.031211 9.209211 37 H 8.304364 9.118620 10.487403 11.128717 10.479441 38 H 10.013889 10.598029 11.982249 12.807507 12.337324 39 H 8.132818 8.176165 9.463718 10.594411 10.568253 40 H 5.899105 6.138976 7.482163 8.487478 8.321204 41 H 2.145979 1.081638 2.146053 3.402920 3.867526 42 H 3.908139 3.404817 2.147622 1.083165 2.162266 43 H 3.410116 3.868889 3.377364 2.162247 1.083389 44 H 2.752226 3.992276 4.927806 4.987012 4.058513 45 H 3.461328 4.469133 5.690061 6.121497 5.430826 46 H 3.332245 3.678465 4.770765 5.476074 5.248154 47 H 4.010292 4.743222 5.666970 5.990026 5.425523 48 H 2.668815 3.206070 3.956883 4.270985 3.875593 31 32 33 34 35 31 C 0.000000 32 H 6.401748 0.000000 33 H 2.983873 4.162547 0.000000 34 H 4.434982 5.022167 4.936999 0.000000 35 H 2.823578 7.125659 4.718882 3.491982 0.000000 36 H 7.845785 8.833857 8.539305 5.237007 5.212276 37 H 9.100750 8.411194 9.217980 5.622872 6.805742 38 H 10.990521 9.132847 10.835822 6.999563 8.927928 39 H 9.423160 7.410544 9.460978 4.996236 8.072419 40 H 7.125328 6.522410 7.561692 2.753218 5.624110 41 H 3.366984 5.155673 4.122103 3.169511 4.522711 42 H 3.386772 7.799188 4.659450 6.930513 6.062809 43 H 2.135578 7.886388 3.962497 6.556710 4.571799 44 H 2.821319 5.160661 2.697600 3.633201 2.563112 45 H 4.113739 4.604326 3.797305 2.539224 3.070299 46 H 4.258700 7.389177 6.178341 2.649439 3.061365 47 H 4.432646 8.586159 6.757982 3.890841 2.512715 48 H 3.076673 7.833836 5.639776 3.744315 2.474036 36 37 38 39 40 36 H 0.000000 37 H 2.336887 0.000000 38 H 4.726976 2.457493 0.000000 39 H 6.291563 4.957332 4.303401 0.000000 40 H 4.747208 4.298085 4.956574 2.472172 0.000000 41 H 8.219959 8.790637 10.065923 7.334494 5.456908 42 H 11.095123 12.211796 13.878908 11.572969 9.508977 43 H 9.718965 11.123017 13.085007 11.529921 9.239276 44 H 5.986490 6.999345 8.944472 8.241917 6.075800 45 H 4.836843 5.446374 7.240171 6.598294 4.560898 46 H 5.816927 6.899890 8.476796 6.382005 4.041733 47 H 5.392852 7.007825 8.909055 7.556784 5.158404 48 H 6.714244 8.126104 9.937398 8.086916 5.701172 41 42 43 44 45 41 H 0.000000 42 H 4.287872 0.000000 43 H 4.950505 2.518616 0.000000 44 H 4.474989 5.983959 4.538380 0.000000 45 H 4.538422 7.176658 6.087324 1.771933 0.000000 46 H 3.518251 6.435980 6.082519 4.761980 4.411140 47 H 4.912230 6.909506 6.005849 4.907380 4.853099 48 H 3.564221 5.172242 4.573704 4.424257 4.756260 46 47 48 46 H 0.000000 47 H 1.776003 0.000000 48 H 1.774592 1.771189 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319285 0.0729814 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 3126.4756475847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4331911504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000860 0.000407 -0.000204 Rot= 1.000000 -0.000006 -0.000005 0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1332 711. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680089 A.U. after 8 cycles NFock= 8 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 0.000008330 0.000036346 0.000011873 2 9 -0.000001739 0.000016311 0.000000331 3 9 -0.000007717 0.000002909 -0.000000601 4 8 -0.000031521 -0.000009787 0.000003654 5 7 -0.000063926 0.000010910 0.000011610 6 7 0.000029376 0.000014261 -0.000027639 7 7 -0.000005861 -0.000020192 0.000012641 8 7 -0.000023626 0.000014397 0.000003209 9 7 -0.000055769 -0.000057273 -0.000019879 10 6 0.000038367 0.000003034 0.000024306 11 6 0.000006072 -0.000014453 0.000009653 12 6 0.000013810 -0.000032263 -0.000021170 13 6 -0.000019983 0.000031210 -0.000005302 14 6 0.000013700 -0.000014176 0.000009668 15 6 0.000017257 0.000014868 0.000016137 16 6 0.000037024 -0.000043065 -0.000022980 17 6 -0.000010797 -0.000025534 -0.000011882 18 6 0.000014653 0.000012261 0.000013455 19 6 0.000107963 0.000102956 0.000032272 20 6 0.000011421 -0.000002310 0.000005128 21 6 0.000014195 -0.000002536 -0.000035409 22 6 0.000022199 -0.000017624 -0.000027906 23 6 -0.000048329 -0.000050121 0.000000858 24 6 -0.000019389 -0.000005437 0.000023157 25 6 -0.000031003 0.000020738 0.000011889 26 6 -0.000004476 -0.000024867 -0.000000783 27 6 0.000002991 -0.000000592 -0.000001992 28 6 -0.000006887 -0.000002230 0.000012531 29 6 0.000013214 -0.000000145 -0.000006995 30 6 0.000004600 -0.000002167 0.000001768 31 6 -0.000006383 -0.000007796 0.000018708 32 1 0.000007101 0.000003633 -0.000002463 33 1 -0.000000273 0.000001804 -0.000005478 34 1 -0.000000336 0.000019663 -0.000024776 35 1 0.000003732 0.000013051 -0.000008164 36 1 0.000001413 -0.000000880 0.000000627 37 1 -0.000003851 0.000005216 -0.000001973 38 1 0.000008513 -0.000006368 -0.000001350 39 1 -0.000004734 -0.000003128 0.000006878 40 1 -0.000007248 0.000004980 -0.000005296 41 1 -0.000000129 0.000002659 0.000000422 42 1 -0.000000257 0.000000101 0.000002774 43 1 -0.000002099 0.000002129 0.000001661 44 1 -0.000011669 0.000017182 -0.000017134 45 1 0.000011867 -0.000005265 0.000009974 46 1 -0.000007056 0.000002994 -0.000002461 47 1 -0.000012618 -0.000007818 0.000003147 48 1 -0.000000121 0.000002413 0.000003304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107963 RMS 0.000021682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000131360 RMS 0.000013580 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= 6.80D-08 DEPred=-2.16D-07 R=-3.14D-01 Trust test=-3.14D-01 RLast= 6.67D-03 DXMaxT set to 6.31D-02 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00195 0.00296 0.00336 0.00733 0.00901 Eigenvalues --- 0.01079 0.01104 0.01299 0.01615 0.01639 Eigenvalues --- 0.01797 0.01855 0.01984 0.02093 0.02104 Eigenvalues --- 0.02155 0.02163 0.02183 0.02192 0.02196 Eigenvalues --- 0.02209 0.02214 0.02219 0.02221 0.02242 Eigenvalues --- 0.02249 0.02252 0.02261 0.02273 0.02278 Eigenvalues --- 0.02380 0.02456 0.02503 0.02539 0.02895 Eigenvalues --- 0.03468 0.04415 0.04673 0.05078 0.05343 Eigenvalues --- 0.05534 0.05613 0.05725 0.05901 0.06313 Eigenvalues --- 0.06909 0.08196 0.08410 0.09487 0.12637 Eigenvalues --- 0.15114 0.15656 0.15947 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16024 0.16139 0.16457 0.17492 Eigenvalues --- 0.18644 0.19135 0.20533 0.22013 0.22349 Eigenvalues --- 0.22500 0.22830 0.23236 0.23472 0.23683 Eigenvalues --- 0.23960 0.24483 0.24755 0.24943 0.24977 Eigenvalues --- 0.25014 0.25036 0.25233 0.25718 0.25891 Eigenvalues --- 0.26482 0.28099 0.28928 0.29624 0.30598 Eigenvalues --- 0.31072 0.32748 0.33829 0.34503 0.34582 Eigenvalues --- 0.34603 0.34677 0.34860 0.35019 0.35260 Eigenvalues --- 0.35382 0.35502 0.35540 0.35561 0.35566 Eigenvalues --- 0.35607 0.35794 0.35900 0.36048 0.36412 Eigenvalues --- 0.38007 0.40011 0.40148 0.41989 0.42596 Eigenvalues --- 0.43175 0.43506 0.44604 0.45856 0.46471 Eigenvalues --- 0.46802 0.46956 0.47044 0.47326 0.47565 Eigenvalues --- 0.47838 0.48220 0.49352 0.50402 0.52359 Eigenvalues --- 0.52788 0.53695 0.53995 0.56202 0.60041 Eigenvalues --- 0.64006 0.66048 1.27882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.21305341D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.40896 0.52679 0.07936 0.00066 -0.01577 Iteration 1 RMS(Cart)= 0.00042149 RMS(Int)= 0.00000022 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 3.27557 0.00000 0.00003 -0.00002 0.00001 3.27557 R2 3.24669 0.00000 0.00002 -0.00002 0.00000 3.24669 R3 2.56003 0.00001 0.00002 0.00000 0.00001 2.56004 R4 2.54119 -0.00001 -0.00002 0.00000 -0.00002 2.54117 R5 2.65383 -0.00003 -0.00005 0.00000 -0.00005 2.65379 R6 1.84099 -0.00003 -0.00004 0.00000 -0.00003 1.84096 R7 2.55547 0.00004 0.00003 0.00001 0.00003 2.55550 R8 2.54031 -0.00001 0.00001 -0.00001 -0.00001 2.54031 R9 2.73546 0.00000 -0.00005 0.00004 -0.00001 2.73545 R10 2.49452 0.00000 0.00000 0.00000 0.00000 2.49452 R11 2.56898 -0.00001 -0.00003 0.00003 -0.00001 2.56897 R12 2.49708 0.00001 -0.00002 0.00002 0.00001 2.49709 R13 2.46216 -0.00002 -0.00004 0.00003 -0.00001 2.46215 R14 2.60714 0.00000 0.00000 -0.00001 0.00000 2.60713 R15 2.19178 -0.00003 -0.00002 0.00001 -0.00001 2.19177 R16 2.04245 0.00000 0.00000 0.00000 0.00001 2.04245 R17 2.04180 0.00001 0.00001 0.00000 0.00001 2.04181 R18 2.93589 -0.00002 -0.00003 0.00000 -0.00003 2.93586 R19 2.06048 0.00002 0.00004 -0.00001 0.00003 2.06051 R20 2.06039 0.00001 0.00001 0.00000 0.00002 2.06041 R21 2.95535 -0.00003 -0.00013 0.00007 -0.00005 2.95529 R22 2.88423 -0.00003 0.00000 -0.00005 -0.00005 2.88418 R23 2.90177 -0.00002 0.00001 -0.00004 -0.00003 2.90174 R24 2.84686 -0.00001 0.00002 -0.00004 -0.00002 2.84683 R25 2.06381 0.00001 0.00003 -0.00002 0.00001 2.06382 R26 2.06364 -0.00001 0.00000 -0.00001 -0.00001 2.06363 R27 2.06422 0.00001 0.00001 0.00001 0.00002 2.06425 R28 2.06411 0.00000 0.00001 -0.00001 -0.00001 2.06410 R29 2.58133 0.00000 -0.00001 0.00001 0.00000 2.58133 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78678 -0.00001 -0.00003 0.00003 0.00000 2.78677 R32 2.71260 0.00003 0.00004 -0.00001 0.00003 2.71263 R33 2.64609 -0.00003 -0.00003 -0.00001 -0.00004 2.64606 R34 2.64536 -0.00004 -0.00003 -0.00002 -0.00005 2.64531 R35 2.61839 0.00001 -0.00001 0.00003 0.00002 2.61841 R36 2.04923 0.00001 0.00002 -0.00001 0.00001 2.04923 R37 2.64505 -0.00004 -0.00002 -0.00002 -0.00004 2.64500 R38 2.04821 0.00000 0.00001 -0.00001 0.00000 2.04821 R39 2.64398 -0.00002 -0.00001 -0.00001 -0.00003 2.64395 R40 2.61938 0.00002 -0.00001 0.00003 0.00002 2.61940 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 2.63377 0.00000 -0.00001 0.00001 0.00000 2.63377 R44 2.63594 0.00000 0.00002 -0.00003 -0.00001 2.63593 R45 2.61791 -0.00001 0.00000 -0.00002 -0.00001 2.61790 R46 2.04400 0.00000 -0.00001 0.00001 0.00000 2.04400 R47 2.61722 -0.00001 -0.00002 0.00001 -0.00001 2.61721 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 2.61593 0.00000 -0.00001 0.00001 0.00000 2.61593 R51 2.04731 0.00000 0.00001 -0.00001 0.00000 2.04731 A1 1.56328 0.00000 0.00001 -0.00002 0.00000 1.56328 A2 1.86091 -0.00001 -0.00012 0.00013 0.00001 1.86092 A3 1.91287 -0.00003 -0.00004 -0.00003 -0.00007 1.91280 A4 2.11266 0.00002 0.00001 0.00002 0.00003 2.11269 A5 2.25579 0.00001 0.00001 0.00002 0.00003 2.25582 A6 1.78821 0.00003 0.00003 0.00006 0.00009 1.78830 A7 1.78564 0.00003 0.00004 0.00002 0.00006 1.78570 A8 1.95771 0.00001 0.00002 0.00000 0.00002 1.95774 A9 2.00911 -0.00003 -0.00004 -0.00005 -0.00009 2.00902 A10 2.12265 0.00002 0.00003 0.00004 0.00007 2.12272 A11 2.15140 0.00001 0.00001 0.00001 0.00002 2.15143 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14435 0.00000 0.00006 -0.00007 -0.00001 2.14434 A14 2.20987 0.00000 -0.00006 0.00006 0.00000 2.20988 A15 1.95441 0.00004 0.00004 0.00002 0.00006 1.95448 A16 1.90094 -0.00001 0.00006 -0.00007 -0.00001 1.90093 A17 1.86016 -0.00002 -0.00009 0.00003 -0.00006 1.86009 A18 1.93125 -0.00001 -0.00002 -0.00001 -0.00003 1.93122 A19 1.91788 -0.00001 -0.00003 0.00003 -0.00001 1.91787 A20 1.89707 0.00001 0.00005 0.00001 0.00005 1.89713 A21 1.91365 0.00001 0.00002 0.00000 0.00002 1.91367 A22 1.92957 -0.00001 -0.00006 0.00000 -0.00006 1.92951 A23 1.86958 -0.00001 -0.00006 0.00003 -0.00003 1.86955 A24 1.91510 -0.00001 0.00000 -0.00001 0.00000 1.91509 A25 1.90793 0.00001 0.00009 -0.00004 0.00005 1.90798 A26 1.92745 0.00001 0.00001 0.00001 0.00002 1.92747 A27 1.94403 0.00001 -0.00001 0.00002 0.00000 1.94403 A28 1.92668 0.00000 0.00009 -0.00010 -0.00001 1.92667 A29 1.88498 -0.00001 -0.00003 -0.00003 -0.00007 1.88491 A30 1.91491 -0.00001 -0.00013 0.00011 -0.00002 1.91489 A31 1.90225 0.00000 0.00004 0.00000 0.00004 1.90229 A32 1.88981 0.00001 0.00005 0.00001 0.00006 1.88986 A33 1.92270 0.00000 -0.00012 0.00013 0.00001 1.92271 A34 1.92543 0.00000 0.00006 -0.00005 0.00001 1.92544 A35 1.92875 0.00000 0.00007 -0.00009 -0.00002 1.92872 A36 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A37 1.89660 0.00000 -0.00003 0.00002 -0.00001 1.89660 A38 1.89088 0.00000 0.00002 -0.00001 0.00001 1.89089 A39 1.98475 0.00000 -0.00002 0.00001 -0.00001 1.98474 A40 2.14624 -0.00002 -0.00004 0.00000 -0.00004 2.14620 A41 2.15210 0.00002 0.00006 -0.00001 0.00005 2.15215 A42 1.92595 0.00000 -0.00003 0.00003 0.00000 1.92596 A43 2.10983 0.00000 0.00005 -0.00004 0.00001 2.10984 A44 2.24718 0.00000 -0.00001 0.00001 -0.00001 2.24717 A45 1.99296 0.00000 0.00001 -0.00003 -0.00002 1.99295 A46 2.08176 0.00000 -0.00001 0.00002 0.00000 2.08176 A47 2.20842 0.00000 0.00000 0.00001 0.00001 2.20843 A48 2.11334 0.00001 -0.00001 0.00004 0.00003 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 -0.00001 0.00000 -0.00003 -0.00003 2.07938 A51 2.10630 0.00001 0.00000 0.00002 0.00002 2.10632 A52 2.10025 -0.00001 -0.00002 -0.00001 -0.00003 2.10022 A53 2.07650 0.00000 0.00002 -0.00001 0.00001 2.07651 A54 2.08795 0.00001 0.00002 0.00000 0.00003 2.08797 A55 2.09929 0.00000 0.00002 0.00000 0.00002 2.09931 A56 2.09591 -0.00001 -0.00005 -0.00001 -0.00005 2.09586 A57 2.09181 0.00001 0.00002 0.00000 0.00003 2.09183 A58 2.09292 0.00001 0.00002 0.00001 0.00003 2.09295 A59 2.09845 -0.00002 -0.00005 -0.00001 -0.00006 2.09839 A60 2.08792 0.00001 0.00004 0.00000 0.00004 2.08796 A61 2.09565 -0.00001 -0.00005 0.00000 -0.00005 2.09561 A62 2.09960 0.00000 0.00001 0.00000 0.00001 2.09961 A63 2.10629 0.00000 -0.00002 0.00002 0.00000 2.10630 A64 2.08526 -0.00001 0.00000 -0.00004 -0.00004 2.08522 A65 2.09162 0.00001 0.00002 0.00001 0.00003 2.09165 A66 2.09920 -0.00002 -0.00002 -0.00001 -0.00003 2.09917 A67 2.13979 0.00001 0.00000 0.00000 0.00000 2.13980 A68 2.04378 0.00001 0.00002 0.00000 0.00002 2.04380 A69 2.09306 0.00000 -0.00001 0.00001 0.00000 2.09306 A70 2.08877 0.00000 -0.00002 0.00002 0.00000 2.08876 A71 2.10135 0.00000 0.00003 -0.00003 0.00000 2.10135 A72 2.06900 0.00000 0.00001 0.00000 0.00001 2.06901 A73 2.07604 -0.00001 -0.00003 0.00002 -0.00001 2.07603 A74 2.13814 0.00000 0.00002 -0.00002 0.00000 2.13814 A75 2.06210 0.00000 -0.00002 0.00002 0.00000 2.06210 A76 2.10239 0.00000 0.00000 -0.00001 -0.00001 2.10238 A77 2.11869 0.00000 0.00002 -0.00001 0.00001 2.11870 A78 2.08158 0.00000 0.00002 -0.00001 0.00001 2.08159 A79 2.11835 0.00000 0.00002 -0.00001 0.00000 2.11835 A80 2.08326 0.00000 -0.00003 0.00002 -0.00001 2.08325 A81 2.08377 0.00002 0.00003 0.00000 0.00003 2.08380 A82 2.05166 0.00000 -0.00001 0.00000 0.00000 2.05165 A83 2.14771 -0.00001 -0.00002 0.00000 -0.00002 2.14769 A84 3.14159 -0.00002 -0.00021 0.00002 -0.00019 3.14140 A85 3.13999 0.00013 0.00181 0.00030 0.00212 3.14211 D1 0.00060 -0.00002 -0.00025 -0.00023 -0.00048 0.00012 D2 3.12769 -0.00001 -0.00012 -0.00009 -0.00021 3.12748 D3 0.00771 0.00002 0.00027 0.00021 0.00048 0.00819 D4 -3.11311 0.00001 0.00006 0.00014 0.00020 -3.11291 D5 1.26225 -0.00001 -0.00034 0.00007 -0.00027 1.26198 D6 -0.85144 0.00000 -0.00032 0.00008 -0.00024 -0.85169 D7 -2.95239 0.00000 -0.00026 0.00004 -0.00022 -2.95261 D8 0.00500 0.00001 0.00014 -0.00008 0.00006 0.00506 D9 3.08673 0.00000 -0.00007 0.00004 -0.00003 3.08671 D10 -0.00607 0.00000 -0.00012 0.00007 -0.00005 -0.00612 D11 -3.14032 0.00000 -0.00013 0.00005 -0.00008 -3.14040 D12 -3.08142 0.00000 0.00011 -0.00006 0.00005 -3.08138 D13 0.06751 0.00000 0.00010 -0.00008 0.00002 0.06753 D14 -1.58414 0.00000 -0.00022 0.00026 0.00003 -1.58410 D15 2.55737 0.00000 -0.00026 0.00031 0.00004 2.55741 D16 0.51360 0.00000 -0.00030 0.00032 0.00002 0.51362 D17 1.48461 0.00000 -0.00047 0.00039 -0.00008 1.48454 D18 -0.65706 0.00000 -0.00052 0.00045 -0.00007 -0.65713 D19 -2.70084 0.00000 -0.00055 0.00046 -0.00009 -2.70093 D20 -0.00251 -0.00001 -0.00012 0.00006 -0.00006 -0.00256 D21 3.13210 0.00000 -0.00008 0.00004 -0.00004 3.13206 D22 -0.00095 0.00000 0.00005 -0.00002 0.00003 -0.00093 D23 -3.13543 0.00000 0.00001 0.00000 0.00001 -3.13542 D24 0.00416 0.00000 0.00004 -0.00003 0.00002 0.00418 D25 3.13808 0.00000 0.00006 -0.00001 0.00005 3.13812 D26 -0.00876 0.00001 0.00016 0.00018 0.00034 -0.00842 D27 -3.13579 0.00000 0.00003 0.00004 0.00007 -3.13572 D28 0.01511 0.00000 0.00005 -0.00001 0.00005 0.01515 D29 -3.13623 0.00000 -0.00005 -0.00009 -0.00014 -3.13637 D30 0.95178 0.00000 -0.00093 0.00050 -0.00043 0.95136 D31 3.07419 -0.00002 -0.00099 0.00050 -0.00049 3.07370 D32 -1.09285 0.00000 -0.00092 0.00048 -0.00043 -1.09328 D33 3.07615 0.00000 -0.00084 0.00042 -0.00042 3.07573 D34 -1.08462 -0.00001 -0.00090 0.00042 -0.00048 -1.08511 D35 1.03152 0.00000 -0.00083 0.00040 -0.00043 1.03109 D36 -1.11195 0.00000 -0.00082 0.00044 -0.00038 -1.11233 D37 1.01046 -0.00001 -0.00088 0.00044 -0.00044 1.01002 D38 3.12660 0.00000 -0.00080 0.00042 -0.00039 3.12622 D39 -1.04193 0.00001 -0.00007 0.00019 0.00013 -1.04180 D40 1.08992 0.00000 -0.00017 0.00027 0.00010 1.09002 D41 -3.13023 0.00000 -0.00008 0.00021 0.00013 -3.13010 D42 3.12842 0.00001 -0.00005 0.00020 0.00015 3.12856 D43 -1.02292 0.00000 -0.00016 0.00028 0.00012 -1.02280 D44 1.04012 0.00001 -0.00007 0.00021 0.00014 1.04026 D45 1.02406 0.00000 -0.00018 0.00025 0.00007 1.02413 D46 -3.12728 -0.00001 -0.00028 0.00032 0.00004 -3.12724 D47 -1.06424 -0.00001 -0.00019 0.00026 0.00007 -1.06418 D48 -0.02908 -0.00001 0.00010 -0.00004 0.00006 -0.02902 D49 -3.13881 0.00000 0.00011 0.00010 0.00021 -3.13860 D50 2.04317 0.00000 0.00014 -0.00004 0.00009 2.04327 D51 -1.06656 0.00001 0.00014 0.00010 0.00024 -1.06632 D52 -2.13137 0.00001 0.00021 -0.00007 0.00014 -2.13124 D53 1.04208 0.00001 0.00021 0.00007 0.00028 1.04237 D54 1.00671 0.00000 -0.00024 0.00024 0.00000 1.00672 D55 3.10326 0.00000 -0.00027 0.00029 0.00001 3.10328 D56 -1.08929 0.00000 -0.00017 0.00019 0.00002 -1.08927 D57 -1.13192 0.00000 -0.00025 0.00028 0.00002 -1.13190 D58 0.96462 0.00000 -0.00029 0.00033 0.00004 0.96466 D59 3.05526 0.00000 -0.00018 0.00022 0.00004 3.05530 D60 3.08474 0.00000 -0.00026 0.00021 -0.00006 3.08469 D61 -1.10190 0.00000 -0.00030 0.00026 -0.00004 -1.10194 D62 0.98874 0.00000 -0.00019 0.00015 -0.00004 0.98870 D63 2.37062 -0.00001 0.00074 -0.00123 -0.00049 2.37013 D64 -0.78686 0.00000 0.00088 -0.00108 -0.00020 -0.78706 D65 -1.76366 -0.00001 0.00070 -0.00120 -0.00050 -1.76416 D66 1.36204 0.00000 0.00084 -0.00105 -0.00021 1.36183 D67 0.31055 0.00000 0.00070 -0.00114 -0.00044 0.31011 D68 -2.84694 0.00000 0.00084 -0.00099 -0.00015 -2.84708 D69 -0.01435 -0.00002 -0.00024 -0.00016 -0.00040 -0.01476 D70 3.13782 -0.00001 -0.00013 -0.00007 -0.00020 3.13762 D71 3.10438 0.00000 -0.00001 -0.00008 -0.00009 3.10429 D72 -0.02664 0.00000 0.00010 0.00001 0.00011 -0.02652 D73 2.83124 0.00001 -0.00028 0.00052 0.00024 2.83147 D74 -0.30814 0.00000 -0.00029 0.00048 0.00019 -0.30795 D75 -0.32141 0.00000 -0.00040 0.00042 0.00002 -0.32139 D76 2.82239 0.00000 -0.00041 0.00039 -0.00002 2.82237 D77 3.13248 0.00000 -0.00005 0.00002 -0.00003 3.13245 D78 -0.02771 0.00000 -0.00010 0.00004 -0.00006 -0.02777 D79 -0.01131 0.00000 -0.00004 0.00005 0.00001 -0.01130 D80 3.11169 0.00000 -0.00009 0.00007 -0.00001 3.11167 D81 -3.13614 0.00000 0.00005 0.00000 0.00005 -3.13610 D82 -0.00098 0.00000 0.00007 -0.00002 0.00005 -0.00094 D83 0.00762 0.00000 0.00004 -0.00004 0.00000 0.00762 D84 -3.14041 0.00000 0.00006 -0.00005 0.00001 -3.14040 D85 0.00729 0.00000 0.00003 -0.00003 0.00000 0.00729 D86 3.13922 0.00000 -0.00001 -0.00002 -0.00003 3.13919 D87 -3.11595 0.00000 0.00007 -0.00005 0.00003 -3.11593 D88 0.01598 0.00000 0.00003 -0.00004 -0.00001 0.01597 D89 3.13815 -0.00001 -0.00005 -0.00003 -0.00008 3.13807 D90 0.00050 0.00000 -0.00001 -0.00002 -0.00003 0.00047 D91 0.00620 0.00000 0.00000 -0.00005 -0.00005 0.00615 D92 -3.13145 0.00000 0.00003 -0.00003 0.00000 -3.13144 D93 3.14140 0.00001 0.00004 0.00005 0.00010 3.14150 D94 0.00297 0.00000 0.00001 0.00003 0.00005 0.00302 D95 -0.00414 0.00000 0.00001 0.00004 0.00005 -0.00409 D96 3.14062 0.00000 -0.00002 0.00002 0.00000 3.14061 D97 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 D98 -3.13512 0.00000 -0.00004 0.00001 -0.00003 -3.13515 D99 3.13844 0.00000 0.00001 0.00001 0.00002 3.13846 D100 0.00330 0.00000 -0.00001 0.00003 0.00002 0.00332 D101 -3.10967 0.00000 0.00000 0.00009 0.00009 -3.10958 D102 0.02701 0.00000 -0.00009 0.00013 0.00004 0.02705 D103 0.00177 0.00000 -0.00001 -0.00004 -0.00005 0.00172 D104 3.13845 0.00000 -0.00009 0.00000 -0.00010 3.13835 D105 -0.02227 0.00000 0.00010 -0.00013 -0.00004 -0.02231 D106 3.10869 0.00000 -0.00003 -0.00005 -0.00008 3.10861 D107 -3.13296 0.00001 0.00011 0.00000 0.00011 -3.13285 D108 -0.00199 0.00000 -0.00002 0.00009 0.00006 -0.00193 D109 3.13925 0.00000 0.00000 0.00001 0.00001 3.13925 D110 -0.00041 0.00000 0.00005 -0.00004 0.00002 -0.00039 D111 0.00261 0.00000 0.00008 -0.00003 0.00005 0.00266 D112 -3.13705 0.00000 0.00014 -0.00008 0.00006 -3.13699 D113 -3.14049 0.00000 -0.00001 0.00003 0.00003 -3.14047 D114 0.00052 0.00000 0.00002 -0.00002 0.00000 0.00052 D115 -0.00084 0.00000 -0.00006 0.00008 0.00001 -0.00083 D116 3.14017 0.00000 -0.00003 0.00002 -0.00002 3.14015 D117 0.00066 0.00000 0.00003 -0.00003 -0.00001 0.00065 D118 3.14119 0.00000 0.00001 -0.00005 -0.00003 3.14116 D119 -3.14035 0.00000 0.00000 0.00002 0.00002 -3.14033 D120 0.00018 0.00000 -0.00001 0.00001 0.00000 0.00018 D121 3.13193 -0.00001 -0.00011 0.00004 -0.00008 3.13185 D122 0.00078 0.00000 0.00002 -0.00005 -0.00003 0.00075 D123 -0.00863 -0.00001 -0.00010 0.00005 -0.00005 -0.00868 D124 -3.13977 0.00000 0.00003 -0.00003 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000131 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003234 0.000006 NO RMS Displacement 0.000421 0.000004 NO Predicted change in Energy=-2.033467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993067 7.926581 6.676432 2 9 0 -2.008046 10.812086 2.836010 3 9 0 2.410586 9.471096 -0.001305 4 8 0 1.073018 8.393404 4.469814 5 7 0 1.117769 11.168596 5.084918 6 7 0 2.150788 10.905447 5.917010 7 7 0 2.702007 12.548146 4.464003 8 7 0 -0.511178 7.358347 6.486067 9 7 0 3.789610 4.283163 11.979578 10 6 0 3.071710 11.757219 5.506037 11 6 0 1.466611 12.143284 4.227386 12 6 0 -0.104773 10.395841 5.144951 13 6 0 -0.064557 9.168858 4.192827 14 6 0 -1.365156 8.319063 4.371690 15 6 0 -1.373514 7.103890 3.432995 16 6 0 -1.499201 7.858902 5.799894 17 6 0 -2.209384 7.234816 8.039914 18 6 0 -0.890873 7.007028 7.765052 19 6 0 2.997917 4.745484 11.269154 20 6 0 0.109834 6.429378 8.681368 21 6 0 -0.108308 6.399231 10.064175 22 6 0 0.832900 5.844696 10.916529 23 6 0 2.017662 5.317194 10.390061 24 6 0 2.251495 5.349682 9.011003 25 6 0 1.300843 5.903036 8.167552 26 6 0 0.061797 9.652650 2.750814 27 6 0 1.187211 9.326222 1.996245 28 6 0 1.312102 9.800842 0.700759 29 6 0 0.351398 10.601410 0.105553 30 6 0 -0.777034 10.933278 0.846973 31 6 0 -0.900259 10.457986 2.141260 32 1 0 4.042118 11.814241 5.978506 33 1 0 0.798626 12.522321 3.467414 34 1 0 0.906359 7.947902 5.319995 35 1 0 -2.219902 8.956534 4.135500 36 1 0 -2.757942 7.020703 8.944982 37 1 0 -1.011527 6.826506 10.485567 38 1 0 0.658351 5.826804 11.986098 39 1 0 3.170344 4.941234 8.606152 40 1 0 1.475749 5.924570 7.098411 41 1 0 1.960832 8.706427 2.429033 42 1 0 0.483684 10.955277 -0.909594 43 1 0 -1.560627 11.556509 0.433092 44 1 0 -0.945772 11.045204 4.900070 45 1 0 -0.210717 10.060983 6.177154 46 1 0 -0.493987 6.482426 3.613917 47 1 0 -2.269826 6.502110 3.599489 48 1 0 -1.365035 7.426403 2.389452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903596 0.000000 3 F 8.727953 5.419679 0.000000 4 O 4.649746 4.244089 4.789720 0.000000 5 N 5.471979 3.867222 5.515664 2.842894 0.000000 6 N 5.992462 5.176599 6.095188 3.092947 1.352314 7 N 7.660781 5.277202 5.430667 4.462681 2.190549 8 N 2.553213 5.243267 7.422022 2.765194 4.374321 9 N 9.348933 12.642962 13.128515 8.981676 10.103675 10 C 7.268090 5.816033 5.999522 4.047688 2.083675 11 C 6.608112 3.972563 5.090532 3.778265 1.344272 12 C 4.096941 3.021078 5.802252 2.419246 1.447537 13 C 4.035805 2.884146 4.879387 1.404324 2.488508 14 C 2.848854 2.997797 5.891222 2.441280 3.846226 15 C 3.717480 3.809166 5.631829 2.953534 5.045511 16 C 1.733359 4.214834 7.179103 2.944676 4.279462 17 C 1.718074 6.318071 9.539721 4.986192 5.939409 18 C 2.539663 6.326294 8.791335 4.078909 5.341948 19 C 8.191725 11.531749 12.235179 7.952583 9.112414 20 C 3.986148 7.606692 9.483371 4.745768 6.034118 21 C 4.704406 8.679209 10.821048 6.055504 7.003078 22 C 6.078708 9.901552 11.612019 6.936404 7.901440 23 C 6.760721 10.171718 11.197758 6.738304 7.949418 24 C 6.292540 9.279660 9.911259 5.592446 7.110502 25 C 4.975523 7.966986 8.982917 4.463978 6.104283 26 C 5.265167 2.373984 3.622697 2.358650 2.976779 27 C 6.429453 3.622522 2.346879 2.646079 3.597091 28 C 7.599737 4.074960 1.344728 4.030362 4.596669 29 C 7.843253 3.614797 2.351443 4.943966 5.069823 30 C 6.923411 2.342295 3.608112 4.795688 4.648207 31 C 5.599612 1.354717 4.065247 3.684900 3.639028 32 H 8.068136 6.890869 6.626490 4.774288 3.125247 33 H 6.767241 3.346787 4.892893 4.257704 2.133247 34 H 4.128668 4.781996 5.735769 0.974194 3.236174 35 H 2.848670 2.275222 6.230517 3.357410 4.115174 36 H 2.454020 7.228863 10.618576 6.048775 6.864855 37 H 4.432400 8.682950 11.343686 6.556659 7.249459 38 H 6.777497 10.755781 12.651048 7.953232 8.739112 39 H 7.115037 9.725079 9.756290 5.781483 7.442593 40 H 4.914919 7.361570 7.991104 3.628616 5.628687 41 H 6.571885 4.511255 2.587188 2.247439 3.718434 42 H 8.877420 4.500975 2.596292 5.987365 6.031728 43 H 7.362578 2.555066 4.506460 5.765105 5.381799 44 H 4.131911 2.333048 6.145440 3.360458 2.075475 45 H 3.542093 3.867530 6.737399 2.709945 2.045644 46 H 4.208323 4.652255 5.517112 2.615321 5.169312 47 H 3.466955 4.384898 6.609603 3.938155 5.954695 48 H 4.612902 3.475015 4.914448 3.347701 5.237734 6 7 8 9 10 6 N 0.000000 7 N 2.261312 0.000000 8 N 4.471220 6.430188 0.000000 9 N 9.126616 11.223934 7.624447 0.000000 10 C 1.320043 1.359441 5.757397 9.913810 0.000000 11 C 2.203444 1.321402 5.648797 11.281591 2.088141 12 C 2.437894 3.601961 3.345165 9.962087 3.474734 13 C 3.300954 4.375728 2.955736 9.967854 4.273207 14 C 4.630255 5.868175 2.474438 10.036935 5.726556 15 C 5.748293 6.878429 3.182707 10.375858 6.760991 16 C 4.755793 6.436129 1.302912 8.885152 6.014687 17 C 6.082052 8.070959 2.305125 7.760228 7.400177 18 C 5.278695 7.383068 1.379636 6.862113 6.585554 19 C 8.204158 10.357566 6.482185 1.159837 9.076530 20 C 5.642904 7.870505 2.463328 5.387502 6.873233 21 C 6.527517 8.778892 3.726267 4.831178 7.719921 22 C 7.234862 9.490253 4.871004 3.508645 8.321276 23 C 7.159223 9.374068 5.079617 2.595300 8.150989 24 C 6.359989 8.526198 4.247634 3.509373 7.349427 25 C 5.550807 7.735439 2.868578 4.832131 6.670165 26 C 3.994769 4.276637 4.420887 11.309203 4.591301 27 C 4.335300 4.331886 5.188021 11.483547 4.666875 28 C 5.397482 4.862255 6.539108 12.798226 5.478533 29 C 6.091246 5.320830 7.209193 13.882868 6.156397 30 C 5.854757 5.272042 6.682080 13.748205 6.099064 31 C 4.874976 4.768671 5.351308 12.526604 5.365283 32 H 2.099242 2.151333 6.391018 9.632952 1.080819 33 H 3.231585 2.148654 6.123273 12.218291 3.147741 34 H 3.263756 5.011917 1.927878 8.129791 4.385687 35 H 5.106365 6.101867 3.316489 10.930882 6.141935 36 H 6.953810 8.968993 3.347866 7.718377 8.261099 37 H 6.892729 9.098721 4.065612 5.634854 8.110516 38 H 8.053186 10.292467 5.827843 3.491082 9.109627 39 H 6.621390 8.674206 4.887822 3.492356 7.488531 40 H 5.163383 7.232951 2.525582 5.645703 6.253203 41 H 4.127681 4.410130 4.938388 10.682818 4.473179 42 H 7.027392 6.027747 8.283928 14.885463 6.964288 43 H 6.653708 5.949927 7.440727 14.657692 6.872670 44 H 3.262266 3.969292 4.036976 10.875131 4.124842 45 H 2.521408 4.195810 2.736776 9.113394 3.755255 46 H 5.644660 6.908689 3.002795 9.652473 6.642120 47 H 6.655983 7.875345 3.486878 10.576690 7.731954 48 H 6.075230 6.861257 4.185207 11.332292 6.939292 11 12 13 14 15 11 C 0.000000 12 C 2.522842 0.000000 13 C 3.345576 1.553590 0.000000 14 C 4.760714 2.549412 1.563875 0.000000 15 C 5.838910 3.921408 2.560236 1.535534 0.000000 16 C 5.442862 2.968070 2.521280 1.506480 2.487580 17 C 7.220898 4.775173 4.810498 3.917165 4.683965 18 C 6.667378 4.355104 4.256419 3.668963 4.359937 19 C 10.327576 8.891517 8.889285 8.909651 9.277763 20 C 7.370721 5.318377 5.261385 4.931514 5.495517 21 C 8.339222 6.338112 6.491955 6.137574 6.787477 22 C 9.209692 7.409674 7.554049 7.334089 7.902982 23 C 9.212910 7.603194 7.587929 7.528311 7.943119 24 C 8.345781 6.779534 6.570009 6.589432 6.879834 25 C 7.381943 5.594387 5.322438 5.230039 5.568686 26 C 3.218234 2.512363 1.526244 2.538088 3.003609 27 C 3.604427 3.567583 2.533112 3.629282 3.682434 28 C 4.236509 4.702382 3.806459 4.779029 4.685211 29 C 4.539889 5.064176 4.350980 5.133770 5.126387 30 C 4.233822 4.383307 3.849095 4.427599 4.659132 31 C 3.576902 3.107864 2.563040 3.125051 3.625261 32 H 3.131760 4.461320 5.201103 6.636018 7.615518 33 H 1.080477 2.855201 3.537940 4.813216 5.837703 34 H 4.371373 2.654323 1.924556 2.489342 3.077490 35 H 4.873828 2.750339 2.166536 1.092128 2.154571 36 H 8.145145 5.733332 5.869571 4.953845 5.683798 37 H 8.577536 6.487260 6.780999 6.303354 7.067302 38 H 10.037370 8.261946 8.510405 8.263482 8.883411 39 H 8.599175 7.242861 6.914826 7.064783 7.217013 40 H 6.849472 5.128969 4.619564 4.608617 4.790029 41 H 3.910283 3.807499 2.725253 3.871197 3.833266 42 H 5.363401 6.108745 5.433834 6.185450 6.094296 43 H 4.889289 5.066386 4.698373 5.102138 5.372173 44 H 2.734570 1.090375 2.190299 2.808365 4.227202 45 H 3.309230 1.090320 2.180551 2.761651 4.198441 46 H 6.022093 4.220233 2.781450 2.169422 1.092025 47 H 6.795444 4.715617 3.510956 2.171645 1.092352 48 H 5.800447 4.242475 2.824811 2.173962 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431365 0.000000 18 C 2.226567 1.365983 0.000000 19 C 7.735002 6.613679 5.702280 0.000000 20 C 3.596586 2.537512 1.474696 4.227666 0.000000 21 C 4.716918 3.034857 2.503556 3.719608 1.400232 22 C 5.972912 4.411671 3.775476 2.453550 2.420872 23 C 6.316506 5.202729 4.266824 1.435464 2.792202 24 C 5.538513 4.939250 3.764793 2.453864 2.420974 25 C 4.155895 3.756544 2.486850 3.720205 1.399838 26 C 3.866670 6.243298 5.748867 10.259785 6.750057 27 C 4.882375 7.241324 6.555625 10.499936 7.365006 28 C 6.138056 8.535137 7.909661 11.835945 8.746562 29 C 6.585711 8.991421 8.551651 12.881068 9.539854 30 C 5.874073 8.213930 7.955388 12.694916 9.080165 31 C 4.527646 6.848121 6.598200 11.451939 7.747451 32 H 6.810494 8.018841 7.115858 8.890930 7.194795 33 H 5.698065 7.610098 7.193229 11.233130 8.048832 34 H 2.454576 4.196940 3.177041 7.072665 3.773487 35 H 2.120002 4.267185 4.329034 9.790178 5.699044 36 H 3.489782 1.079772 2.208703 6.611226 2.939948 37 H 4.822779 2.753688 2.729166 4.584790 2.161086 38 H 6.859561 5.077280 4.648683 2.675225 3.403704 39 H 6.180010 5.875595 4.633404 2.675749 3.403961 40 H 3.778640 4.022857 2.686452 4.593728 2.150885 41 H 4.904368 7.144111 6.284367 9.742297 6.906724 42 H 7.650921 10.059232 9.629515 13.899813 10.611790 43 H 6.517563 8.772779 8.654708 13.586413 9.854541 44 H 3.356857 5.096508 4.951565 9.787971 6.059569 45 H 2.579084 3.930874 3.508656 8.029839 4.422940 46 H 2.771938 4.806051 4.202933 8.591450 5.103574 47 H 2.697504 4.500876 4.416828 9.468823 5.611913 48 H 3.440374 5.716411 5.412742 10.250453 6.538922 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407645 1.399674 0.000000 24 C 2.789157 2.426619 1.399119 0.000000 25 C 2.414352 2.789131 2.407610 1.386127 0.000000 26 C 8.006180 9.042899 8.998871 7.905712 6.703424 27 C 8.679697 9.582172 9.339063 8.133412 7.058055 28 C 10.062906 10.965523 10.699696 9.473935 8.422946 29 C 10.818678 11.820972 11.682058 10.511806 9.379339 30 C 10.293764 11.396557 11.420212 10.344076 9.122049 31 C 8.937185 10.064375 10.148139 9.122593 7.868203 32 H 7.952425 8.385620 8.109985 7.361582 6.873780 33 H 9.046105 10.004057 10.065929 9.180901 8.133784 34 H 5.092659 5.979136 5.819037 4.709956 3.527843 35 H 6.793218 8.061357 8.385778 7.534805 6.162543 36 H 2.942683 4.261941 5.272247 5.281205 4.281041 37 H 1.084407 2.133446 3.385724 3.873327 3.401918 38 H 2.146911 1.083866 2.157490 3.408364 3.872971 39 H 3.873131 3.408479 2.156931 1.083982 2.147665 40 H 3.395629 3.872681 3.390802 2.142495 1.083567 41 H 8.240139 9.027698 8.652635 7.394224 6.420684 42 H 11.896706 12.887869 12.720977 11.531093 10.420531 43 H 11.021093 12.176051 12.283095 11.253334 9.998581 44 H 6.996741 8.149033 8.469477 7.717594 6.493505 45 H 5.341147 6.428677 6.724417 6.024080 4.851290 46 H 6.462313 7.449528 7.319991 6.160301 4.928762 47 H 6.817251 7.974846 8.117786 7.145272 5.828873 48 H 7.844477 8.946718 8.938744 7.825407 6.543240 26 27 28 29 30 26 C 0.000000 27 C 1.393731 0.000000 28 C 2.405816 1.385333 0.000000 29 C 2.825141 2.428869 1.384967 0.000000 30 C 2.443001 2.785985 2.380815 1.390395 0.000000 31 C 1.394874 2.378960 2.720556 2.394017 1.384292 32 H 5.561783 5.495374 6.273864 7.041587 7.094572 33 H 3.048187 3.539829 3.914650 3.897695 3.445936 34 H 3.196895 3.609149 4.993531 5.877031 5.635086 35 H 2.758275 4.039987 4.998535 5.055460 4.099243 36 H 7.296971 8.316525 9.605292 10.031199 9.209233 37 H 8.304548 9.118751 10.487535 11.128888 10.479649 38 H 10.014162 10.598244 11.982455 12.807749 12.337605 39 H 8.132987 8.176295 9.463830 10.594538 10.568407 40 H 5.899105 6.138940 7.482127 8.487465 8.321217 41 H 2.145976 1.081637 2.146049 3.402910 3.867516 42 H 3.908121 3.404801 2.147611 1.083164 2.162273 43 H 3.410099 3.868881 3.377364 2.162252 1.083390 44 H 2.752036 3.992082 4.927540 4.986682 4.058151 45 H 3.461330 4.469236 5.690128 6.121468 5.430694 46 H 3.332291 3.678378 4.770780 5.476251 5.248445 47 H 4.010314 4.743111 5.666964 5.990214 5.425866 48 H 2.668821 3.205913 3.956856 4.271183 3.875972 31 32 33 34 35 31 C 0.000000 32 H 6.402419 0.000000 33 H 2.984355 4.162595 0.000000 34 H 4.434946 5.021474 4.936493 0.000000 35 H 2.823617 7.125731 4.719395 3.491972 0.000000 36 H 7.845797 8.832825 8.539363 5.237110 5.212297 37 H 9.100961 8.410138 9.218103 5.623073 6.805919 38 H 10.990812 9.131836 10.835939 6.999821 8.928126 39 H 9.423332 7.409638 9.460684 4.996450 8.072429 40 H 7.125351 6.521400 7.561280 2.753333 5.624009 41 H 3.366988 5.156454 4.121893 3.169374 4.522512 42 H 3.386784 7.800397 4.659723 6.930421 6.062782 43 H 2.135574 7.887255 3.963077 6.556666 4.571907 44 H 2.820981 5.160764 2.697647 3.633181 2.563302 45 H 4.113578 4.604343 3.797321 2.539230 3.070013 46 H 4.258974 7.388896 6.178401 2.649394 3.061379 47 H 4.432957 8.585982 6.758386 3.890836 2.512767 48 H 3.077030 7.834011 5.640196 3.744232 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336896 0.000000 38 H 4.727033 2.457537 0.000000 39 H 6.291547 4.957267 4.303299 0.000000 40 H 4.747154 4.298006 4.956529 2.472222 0.000000 41 H 8.219858 8.790720 10.066090 7.334603 5.456842 42 H 11.095119 12.211965 13.879143 11.573084 9.508962 43 H 9.719020 11.123250 13.085309 11.530084 9.239307 44 H 5.986809 6.999965 8.945205 8.242324 6.075966 45 H 4.836582 5.446610 7.240675 6.598744 4.561008 46 H 5.816827 6.899696 8.476504 6.381614 4.041381 47 H 5.392725 7.007611 8.908730 7.556352 5.158036 48 H 6.714145 8.126003 9.937224 8.086599 5.700864 41 42 43 44 45 41 H 0.000000 42 H 4.287857 0.000000 43 H 4.950497 2.518630 0.000000 44 H 4.474846 5.983613 4.537992 0.000000 45 H 4.538596 7.176625 6.087126 1.771988 0.000000 46 H 3.517992 6.436179 6.082902 4.762063 4.410951 47 H 4.911970 6.909728 6.006328 4.907580 4.852820 48 H 3.563905 5.172467 4.574208 4.424332 4.756064 46 47 48 46 H 0.000000 47 H 1.776007 0.000000 48 H 1.774580 1.771201 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319400 0.0729775 0.0655424 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721724966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4297171951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.001061 0.000142 -0.000080 Rot= 1.000000 -0.000003 -0.000013 0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3653 732. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2370 82. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680110 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 -0.000003080 -0.000006382 -0.000000302 2 9 0.000000975 0.000006173 -0.000001043 3 9 0.000000321 -0.000000057 -0.000003746 4 8 -0.000009089 -0.000010223 0.000009267 5 7 -0.000012271 0.000016810 0.000007018 6 7 0.000015930 -0.000009058 0.000002278 7 7 -0.000001177 -0.000000881 -0.000003379 8 7 -0.000014179 -0.000000502 -0.000008418 9 7 -0.000008211 0.000006620 -0.000010671 10 6 -0.000006991 -0.000004531 0.000001628 11 6 0.000009149 -0.000010117 0.000004352 12 6 0.000005969 -0.000020046 -0.000008373 13 6 -0.000013115 0.000023102 -0.000005316 14 6 0.000008422 -0.000002171 0.000009138 15 6 0.000006951 0.000010275 0.000010631 16 6 0.000027274 -0.000005846 -0.000000813 17 6 -0.000002543 0.000010035 0.000003680 18 6 0.000003251 -0.000004256 0.000001645 19 6 0.000013822 -0.000020540 0.000014041 20 6 0.000002979 -0.000002292 0.000001482 21 6 0.000005139 -0.000004351 -0.000013700 22 6 0.000008640 -0.000003573 -0.000012174 23 6 -0.000006068 0.000005274 -0.000001766 24 6 -0.000008155 0.000002123 0.000006107 25 6 -0.000009953 0.000003494 0.000004556 26 6 0.000001264 -0.000007885 0.000003510 27 6 0.000004346 -0.000001854 -0.000003284 28 6 -0.000011253 -0.000001084 0.000010969 29 6 0.000006760 0.000002530 -0.000005048 30 6 0.000003377 -0.000000757 0.000000326 31 6 -0.000006540 -0.000003154 0.000010038 32 1 0.000002307 0.000000273 -0.000002349 33 1 0.000002144 0.000003088 -0.000002417 34 1 -0.000001024 0.000009084 -0.000016005 35 1 -0.000001333 0.000006057 -0.000004005 36 1 0.000001187 0.000003513 0.000002948 37 1 -0.000001540 0.000001874 0.000000803 38 1 0.000003087 -0.000001957 0.000000037 39 1 -0.000001490 -0.000002128 0.000000580 40 1 -0.000002713 0.000000857 -0.000003072 41 1 -0.000001315 0.000001671 -0.000001206 42 1 -0.000001561 0.000000580 0.000001777 43 1 -0.000001291 0.000002082 0.000001002 44 1 -0.000002785 0.000008937 -0.000006094 45 1 0.000006954 -0.000001798 0.000004187 46 1 -0.000004914 0.000002166 -0.000000626 47 1 -0.000006548 -0.000002542 0.000001775 48 1 -0.000001104 0.000001365 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027274 RMS 0.000007256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017900 RMS 0.000004068 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.03D-07 DEPred=-2.03D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 2.96D-03 DXMaxT set to 6.31D-02 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00292 0.00313 0.00755 0.00900 Eigenvalues --- 0.01066 0.01102 0.01302 0.01604 0.01628 Eigenvalues --- 0.01797 0.01868 0.02016 0.02102 0.02108 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02199 Eigenvalues --- 0.02209 0.02217 0.02220 0.02229 0.02242 Eigenvalues --- 0.02251 0.02261 0.02271 0.02278 0.02303 Eigenvalues --- 0.02380 0.02461 0.02514 0.02542 0.02922 Eigenvalues --- 0.03934 0.04410 0.04740 0.05094 0.05429 Eigenvalues --- 0.05552 0.05610 0.05736 0.05923 0.06602 Eigenvalues --- 0.06916 0.08160 0.08406 0.09488 0.12682 Eigenvalues --- 0.15519 0.15717 0.15952 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16012 0.16023 0.16082 0.16501 0.17619 Eigenvalues --- 0.18679 0.19210 0.20464 0.22024 0.22307 Eigenvalues --- 0.22485 0.22927 0.23211 0.23477 0.23698 Eigenvalues --- 0.24014 0.24503 0.24731 0.24973 0.24985 Eigenvalues --- 0.25010 0.25047 0.25256 0.25813 0.25912 Eigenvalues --- 0.26464 0.27948 0.28887 0.29588 0.30388 Eigenvalues --- 0.31015 0.32809 0.34071 0.34499 0.34576 Eigenvalues --- 0.34606 0.34666 0.34839 0.35028 0.35256 Eigenvalues --- 0.35404 0.35504 0.35525 0.35560 0.35567 Eigenvalues --- 0.35609 0.35798 0.35902 0.36051 0.36377 Eigenvalues --- 0.38586 0.40062 0.40268 0.41995 0.42599 Eigenvalues --- 0.43172 0.43560 0.44913 0.45859 0.46658 Eigenvalues --- 0.46795 0.46862 0.47033 0.47165 0.47550 Eigenvalues --- 0.47825 0.48221 0.48809 0.50390 0.52297 Eigenvalues --- 0.53001 0.53639 0.54071 0.56173 0.59857 Eigenvalues --- 0.64429 0.65960 1.28301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.20582200D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80717 0.05617 0.08949 0.03820 0.00897 Iteration 1 RMS(Cart)= 0.00032825 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27557 0.00000 0.00001 0.00000 0.00001 3.27558 R2 3.24669 0.00000 0.00001 -0.00001 -0.00001 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 -0.00001 0.00001 0.00000 2.54117 R5 2.65379 -0.00001 -0.00001 -0.00001 -0.00002 2.65377 R6 1.84096 -0.00002 -0.00001 -0.00002 -0.00003 1.84093 R7 2.55550 0.00001 0.00000 0.00002 0.00002 2.55552 R8 2.54031 0.00000 0.00000 -0.00001 -0.00001 2.54030 R9 2.73545 0.00000 -0.00002 0.00002 0.00000 2.73545 R10 2.49452 0.00000 0.00000 -0.00001 -0.00001 2.49451 R11 2.56897 0.00000 -0.00001 0.00001 0.00000 2.56897 R12 2.49709 -0.00001 -0.00001 0.00000 -0.00001 2.49708 R13 2.46215 -0.00001 -0.00001 0.00000 -0.00002 2.46213 R14 2.60713 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19177 -0.00001 -0.00001 0.00000 -0.00001 2.19177 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93586 -0.00001 -0.00001 -0.00002 -0.00003 2.93583 R19 2.06051 0.00001 0.00001 0.00002 0.00002 2.06053 R20 2.06041 0.00000 0.00000 0.00001 0.00001 2.06042 R21 2.95529 -0.00001 -0.00003 0.00000 -0.00003 2.95526 R22 2.88418 -0.00001 0.00000 -0.00005 -0.00004 2.88414 R23 2.90174 -0.00001 0.00001 -0.00005 -0.00004 2.90170 R24 2.84683 -0.00001 0.00001 -0.00003 -0.00002 2.84681 R25 2.06382 0.00000 0.00001 0.00000 0.00001 2.06383 R26 2.06363 0.00000 0.00000 -0.00001 -0.00001 2.06362 R27 2.06425 0.00001 0.00000 0.00001 0.00002 2.06426 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58133 0.00000 0.00000 0.00001 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 -0.00001 -0.00001 0.00000 -0.00001 2.78676 R32 2.71263 0.00001 0.00001 0.00001 0.00002 2.71266 R33 2.64606 -0.00001 -0.00001 -0.00002 -0.00002 2.64603 R34 2.64531 -0.00001 0.00000 -0.00002 -0.00003 2.64528 R35 2.61841 0.00000 -0.00001 0.00001 0.00001 2.61841 R36 2.04923 0.00000 0.00000 0.00000 0.00001 2.04924 R37 2.64500 -0.00001 0.00000 -0.00002 -0.00002 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64395 -0.00001 0.00000 -0.00001 -0.00001 2.64394 R40 2.61940 0.00000 -0.00001 0.00001 0.00001 2.61941 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 2.63377 0.00000 0.00000 0.00001 0.00000 2.63377 R44 2.63593 0.00000 0.00001 -0.00001 0.00000 2.63593 R45 2.61790 -0.00001 0.00000 -0.00002 -0.00001 2.61789 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61721 0.00000 0.00000 0.00000 -0.00001 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61593 0.00000 0.00000 0.00001 0.00001 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00001 1.56328 A2 1.86092 -0.00001 -0.00003 0.00000 -0.00003 1.86089 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78830 -0.00001 0.00000 0.00000 0.00000 1.78831 A7 1.78570 0.00000 0.00001 0.00000 0.00000 1.78570 A8 1.95774 0.00000 0.00001 0.00000 0.00000 1.95774 A9 2.00902 0.00000 0.00000 0.00000 0.00000 2.00902 A10 2.12272 0.00000 0.00000 0.00002 0.00002 2.12274 A11 2.15143 0.00000 0.00000 -0.00002 -0.00002 2.15141 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14434 0.00000 0.00002 -0.00002 0.00000 2.14434 A14 2.20988 0.00000 -0.00002 0.00001 -0.00001 2.20987 A15 1.95448 0.00001 0.00000 0.00004 0.00004 1.95451 A16 1.90093 0.00000 0.00002 -0.00003 -0.00002 1.90091 A17 1.86009 -0.00001 -0.00002 -0.00003 -0.00005 1.86004 A18 1.93122 0.00000 -0.00001 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89713 0.00000 0.00001 0.00003 0.00004 1.89717 A21 1.91367 0.00000 0.00001 0.00000 0.00001 1.91368 A22 1.92951 -0.00001 0.00000 -0.00008 -0.00009 1.92942 A23 1.86955 0.00000 -0.00001 -0.00001 -0.00003 1.86952 A24 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A25 1.90798 0.00000 0.00001 0.00005 0.00007 1.90805 A26 1.92747 0.00000 0.00000 0.00004 0.00004 1.92751 A27 1.94403 0.00000 0.00000 -0.00001 -0.00001 1.94402 A28 1.92667 0.00000 0.00004 -0.00006 -0.00003 1.92664 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91489 -0.00001 -0.00004 0.00002 -0.00002 1.91487 A31 1.90229 0.00000 0.00001 0.00001 0.00002 1.90230 A32 1.88986 0.00000 0.00001 0.00005 0.00006 1.88992 A33 1.92271 0.00000 -0.00004 0.00005 0.00001 1.92273 A34 1.92544 0.00000 0.00002 -0.00002 0.00000 1.92544 A35 1.92872 0.00000 0.00002 -0.00003 -0.00001 1.92871 A36 1.89874 0.00000 0.00000 -0.00001 -0.00001 1.89873 A37 1.89660 0.00000 -0.00001 0.00001 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 -0.00001 0.00000 0.00000 1.98474 A40 2.14620 -0.00001 -0.00001 -0.00001 -0.00002 2.14618 A41 2.15215 0.00001 0.00002 0.00001 0.00002 2.15218 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10984 0.00000 0.00001 -0.00001 0.00000 2.10984 A44 2.24717 0.00000 -0.00001 0.00001 0.00000 2.24717 A45 1.99295 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11337 0.00000 -0.00001 0.00002 0.00002 2.11339 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09043 A50 2.07938 0.00000 0.00000 -0.00002 -0.00001 2.07937 A51 2.10632 0.00000 0.00000 0.00001 0.00001 2.10632 A52 2.10022 0.00000 0.00000 0.00000 -0.00001 2.10021 A53 2.07651 0.00000 0.00001 -0.00001 0.00000 2.07651 A54 2.08797 0.00000 0.00001 0.00001 0.00001 2.08799 A55 2.09931 0.00000 0.00001 0.00000 0.00001 2.09932 A56 2.09586 0.00000 -0.00001 -0.00001 -0.00002 2.09584 A57 2.09183 0.00000 0.00000 0.00001 0.00001 2.09185 A58 2.09295 0.00000 0.00001 0.00001 0.00002 2.09297 A59 2.09839 -0.00001 -0.00001 -0.00002 -0.00003 2.09836 A60 2.08796 0.00000 0.00001 0.00001 0.00002 2.08798 A61 2.09561 0.00000 -0.00001 -0.00001 -0.00002 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09962 A63 2.10630 0.00000 -0.00001 0.00001 0.00000 2.10630 A64 2.08522 0.00000 0.00000 -0.00002 -0.00002 2.08520 A65 2.09165 0.00000 0.00000 0.00001 0.00002 2.09167 A66 2.09917 0.00000 0.00000 -0.00002 -0.00002 2.09915 A67 2.13980 0.00000 0.00000 0.00001 0.00001 2.13980 A68 2.04380 0.00000 0.00000 0.00001 0.00001 2.04381 A69 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A70 2.08876 0.00000 -0.00001 0.00001 0.00001 2.08877 A71 2.10135 0.00000 0.00001 -0.00001 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07603 0.00000 -0.00001 0.00000 -0.00001 2.07602 A74 2.13814 0.00000 0.00001 0.00000 0.00001 2.13815 A75 2.06210 0.00000 0.00000 0.00000 -0.00001 2.06209 A76 2.10238 0.00000 0.00000 0.00001 0.00001 2.10239 A77 2.11870 0.00000 0.00000 0.00000 0.00000 2.11870 A78 2.08159 0.00000 0.00000 0.00001 0.00001 2.08160 A79 2.11835 0.00000 0.00001 -0.00001 0.00000 2.11835 A80 2.08325 0.00000 -0.00001 0.00000 -0.00001 2.08324 A81 2.08380 0.00001 0.00000 0.00002 0.00002 2.08382 A82 2.05165 0.00000 0.00000 -0.00001 -0.00001 2.05165 A83 2.14769 -0.00001 0.00000 -0.00001 -0.00002 2.14767 A84 3.14140 0.00000 -0.00005 0.00005 0.00000 3.14140 A85 3.14211 -0.00001 -0.00006 -0.00006 -0.00011 3.14200 D1 0.00012 0.00001 0.00002 0.00015 0.00017 0.00030 D2 3.12748 0.00001 0.00000 0.00021 0.00021 3.12768 D3 0.00819 -0.00001 -0.00002 -0.00016 -0.00018 0.00802 D4 -3.11291 0.00000 -0.00002 -0.00007 -0.00009 -3.11299 D5 1.26198 0.00000 -0.00011 0.00012 0.00000 1.26198 D6 -0.85169 0.00000 -0.00011 0.00016 0.00005 -0.85164 D7 -2.95261 0.00000 -0.00010 0.00017 0.00007 -2.95254 D8 0.00506 0.00000 0.00002 0.00010 0.00012 0.00519 D9 3.08671 0.00000 -0.00003 0.00004 0.00001 3.08671 D10 -0.00612 0.00000 -0.00002 -0.00009 -0.00011 -0.00622 D11 -3.14040 0.00000 -0.00003 -0.00004 -0.00007 -3.14047 D12 -3.08138 0.00000 0.00004 -0.00001 0.00003 -3.08135 D13 0.06753 0.00000 0.00003 0.00003 0.00006 0.06759 D14 -1.58410 0.00000 -0.00010 0.00025 0.00015 -1.58395 D15 2.55741 0.00000 -0.00010 0.00025 0.00014 2.55756 D16 0.51362 0.00000 -0.00011 0.00024 0.00013 0.51375 D17 1.48454 0.00000 -0.00016 0.00017 0.00001 1.48454 D18 -0.65713 0.00000 -0.00017 0.00016 0.00000 -0.65713 D19 -2.70093 0.00000 -0.00018 0.00016 -0.00001 -2.70094 D20 -0.00256 0.00000 -0.00001 -0.00009 -0.00011 -0.00267 D21 3.13206 0.00000 -0.00002 -0.00004 -0.00005 3.13201 D22 -0.00093 0.00000 0.00000 0.00004 0.00005 -0.00088 D23 -3.13542 0.00000 0.00000 -0.00001 -0.00001 -3.13543 D24 0.00418 0.00000 0.00001 0.00003 0.00004 0.00422 D25 3.13812 0.00000 0.00002 -0.00002 0.00000 3.13812 D26 -0.00842 0.00000 -0.00002 -0.00010 -0.00012 -0.00854 D27 -3.13572 0.00000 0.00000 -0.00016 -0.00015 -3.13587 D28 0.01515 0.00000 0.00001 -0.00004 -0.00003 0.01512 D29 -3.13637 0.00000 0.00001 0.00000 0.00001 -3.13637 D30 0.95136 0.00000 -0.00018 -0.00012 -0.00030 0.95106 D31 3.07370 -0.00001 -0.00018 -0.00022 -0.00040 3.07330 D32 -1.09328 0.00000 -0.00018 -0.00013 -0.00031 -1.09359 D33 3.07573 0.00000 -0.00016 -0.00013 -0.00030 3.07544 D34 -1.08511 -0.00001 -0.00016 -0.00023 -0.00040 -1.08550 D35 1.03109 0.00000 -0.00016 -0.00014 -0.00030 1.03079 D36 -1.11233 0.00000 -0.00016 -0.00009 -0.00025 -1.11258 D37 1.01002 0.00000 -0.00016 -0.00020 -0.00035 1.00966 D38 3.12622 0.00000 -0.00015 -0.00011 -0.00026 3.12596 D39 -1.04180 0.00000 -0.00003 0.00015 0.00012 -1.04168 D40 1.09002 0.00000 -0.00006 0.00012 0.00007 1.09009 D41 -3.13010 0.00000 -0.00003 0.00015 0.00011 -3.12999 D42 3.12856 0.00000 -0.00004 0.00020 0.00016 3.12872 D43 -1.02280 0.00000 -0.00006 0.00017 0.00011 -1.02269 D44 1.04026 0.00000 -0.00004 0.00020 0.00016 1.04042 D45 1.02413 0.00000 -0.00005 0.00010 0.00005 1.02418 D46 -3.12724 -0.00001 -0.00008 0.00008 0.00000 -3.12724 D47 -1.06418 0.00000 -0.00005 0.00010 0.00005 -1.06413 D48 -0.02902 0.00000 0.00001 -0.00006 -0.00005 -0.02907 D49 -3.13860 0.00000 -0.00001 0.00001 0.00001 -3.13860 D50 2.04327 0.00000 0.00001 -0.00004 -0.00002 2.04324 D51 -1.06632 0.00000 0.00000 0.00003 0.00003 -1.06628 D52 -2.13124 0.00000 0.00002 0.00003 0.00005 -2.13119 D53 1.04237 0.00000 0.00001 0.00010 0.00011 1.04247 D54 1.00672 0.00000 -0.00007 0.00011 0.00004 1.00675 D55 3.10328 0.00000 -0.00008 0.00012 0.00004 3.10331 D56 -1.08927 0.00000 -0.00005 0.00009 0.00004 -1.08924 D57 -1.13190 0.00000 -0.00009 0.00018 0.00009 -1.13181 D58 0.96466 0.00000 -0.00010 0.00019 0.00009 0.96475 D59 3.05530 0.00000 -0.00007 0.00016 0.00009 3.05539 D60 3.08469 0.00000 -0.00008 0.00010 0.00003 3.08471 D61 -1.10194 0.00000 -0.00009 0.00012 0.00003 -1.10191 D62 0.98870 0.00000 -0.00006 0.00008 0.00002 0.98872 D63 2.37013 0.00000 0.00028 -0.00059 -0.00031 2.36982 D64 -0.78706 0.00000 0.00026 -0.00053 -0.00027 -0.78733 D65 -1.76416 0.00000 0.00028 -0.00063 -0.00035 -1.76452 D66 1.36183 0.00000 0.00025 -0.00057 -0.00031 1.36151 D67 0.31011 0.00000 0.00027 -0.00058 -0.00031 0.30980 D68 -2.84708 0.00000 0.00024 -0.00052 -0.00027 -2.84736 D69 -0.01476 0.00000 0.00001 0.00015 0.00016 -0.01460 D70 3.13762 0.00000 0.00001 0.00011 0.00012 3.13774 D71 3.10429 0.00000 0.00001 0.00004 0.00005 3.10434 D72 -0.02652 0.00000 0.00001 0.00001 0.00002 -0.02651 D73 2.83147 0.00000 -0.00013 0.00034 0.00021 2.83168 D74 -0.30795 0.00000 -0.00013 0.00033 0.00020 -0.30775 D75 -0.32139 0.00000 -0.00013 0.00037 0.00024 -0.32115 D76 2.82237 0.00000 -0.00013 0.00036 0.00024 2.82260 D77 3.13245 0.00000 -0.00001 0.00001 -0.00001 3.13244 D78 -0.02777 0.00000 -0.00002 0.00001 -0.00001 -0.02778 D79 -0.01130 0.00000 -0.00001 0.00001 0.00000 -0.01129 D80 3.11167 0.00000 -0.00003 0.00002 0.00000 3.11167 D81 -3.13610 0.00000 0.00001 0.00000 0.00001 -3.13609 D82 -0.00094 0.00000 0.00001 0.00000 0.00002 -0.00092 D83 0.00762 0.00000 0.00001 -0.00001 0.00000 0.00762 D84 -3.14040 0.00000 0.00002 -0.00001 0.00001 -3.14040 D85 0.00729 0.00000 0.00000 -0.00001 -0.00001 0.00729 D86 3.13919 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11593 0.00000 0.00002 -0.00002 0.00000 -3.11593 D88 0.01597 0.00000 0.00001 -0.00001 0.00000 0.01597 D89 3.13807 0.00000 0.00001 0.00000 0.00001 3.13808 D90 0.00047 0.00000 0.00001 0.00000 0.00001 0.00048 D91 0.00615 0.00000 0.00002 -0.00001 0.00000 0.00616 D92 -3.13144 0.00000 0.00001 -0.00001 0.00001 -3.13144 D93 3.14150 0.00000 -0.00001 0.00001 0.00000 3.14150 D94 0.00302 0.00000 -0.00001 0.00001 0.00000 0.00302 D95 -0.00409 0.00000 -0.00001 0.00000 -0.00001 -0.00410 D96 3.14061 0.00000 -0.00001 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13515 0.00000 -0.00001 0.00000 -0.00001 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00332 0.00000 -0.00001 0.00000 -0.00001 0.00331 D101 -3.10958 0.00000 -0.00001 0.00006 0.00005 -3.10954 D102 0.02705 0.00000 -0.00003 0.00005 0.00002 0.02707 D103 0.00172 0.00000 0.00000 -0.00001 -0.00001 0.00171 D104 3.13835 0.00000 -0.00002 -0.00001 -0.00003 3.13832 D105 -0.02231 0.00000 0.00002 0.00001 0.00002 -0.02229 D106 3.10861 0.00000 0.00000 -0.00006 -0.00005 3.10855 D107 -3.13285 0.00000 0.00001 0.00007 0.00008 -3.13277 D108 -0.00193 0.00000 -0.00001 0.00001 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D110 -0.00039 0.00000 0.00001 0.00000 0.00002 -0.00038 D111 0.00266 0.00000 0.00002 -0.00001 0.00002 0.00267 D112 -3.13699 0.00000 0.00003 0.00001 0.00004 -3.13694 D113 -3.14047 0.00000 -0.00001 0.00001 0.00001 -3.14046 D114 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D115 -0.00083 0.00000 -0.00002 0.00000 -0.00002 -0.00085 D116 3.14015 0.00000 -0.00001 -0.00001 -0.00002 3.14014 D117 0.00065 0.00000 0.00001 0.00001 0.00002 0.00067 D118 3.14116 0.00000 0.00001 -0.00002 -0.00001 3.14115 D119 -3.14033 0.00000 0.00000 0.00001 0.00001 -3.14032 D120 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D121 3.13185 0.00000 -0.00001 -0.00007 -0.00008 3.13177 D122 0.00075 0.00000 0.00001 -0.00001 -0.00001 0.00075 D123 -0.00868 0.00000 -0.00001 -0.00005 -0.00006 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001924 0.000006 NO RMS Displacement 0.000328 0.000004 NO Predicted change in Energy=-1.563571D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992967 7.926868 6.676459 2 9 0 -2.008217 10.812085 2.835765 3 9 0 2.410594 9.471161 -0.001311 4 8 0 1.072864 8.393485 4.469667 5 7 0 1.117615 11.168459 5.085183 6 7 0 2.150441 10.905038 5.917446 7 7 0 2.702187 12.547854 4.464777 8 7 0 -0.511186 7.358248 6.485931 9 7 0 3.789772 4.283194 11.979382 10 6 0 3.071542 11.756782 5.506825 11 6 0 1.466808 12.143158 4.227811 12 6 0 -0.105028 10.395833 5.144822 13 6 0 -0.064726 9.168893 4.192674 14 6 0 -1.365207 8.318956 4.371570 15 6 0 -1.373350 7.103703 3.433009 16 6 0 -1.499182 7.858891 5.799799 17 6 0 -2.209215 7.235375 8.040033 18 6 0 -0.890793 7.007231 7.765025 19 6 0 2.998032 4.745466 11.268986 20 6 0 0.109915 6.429538 8.681305 21 6 0 -0.108134 6.399444 10.064115 22 6 0 0.833085 5.844857 10.916429 23 6 0 2.017765 5.317240 10.389927 24 6 0 2.251498 5.349681 9.010859 25 6 0 1.300839 5.903089 8.167444 26 6 0 0.061639 9.652632 2.750667 27 6 0 1.187109 9.326239 1.996166 28 6 0 1.312054 9.800855 0.700690 29 6 0 0.351368 10.601397 0.105426 30 6 0 -0.777120 10.933221 0.846780 31 6 0 -0.900414 10.457933 2.141066 32 1 0 4.041847 11.813654 5.979524 33 1 0 0.799062 12.522356 3.467705 34 1 0 0.906175 7.947966 5.319814 35 1 0 -2.220020 8.956304 4.135277 36 1 0 -2.757689 7.021582 8.945228 37 1 0 -1.011293 6.826807 10.485552 38 1 0 0.658607 5.827010 11.986010 39 1 0 3.170289 4.941148 8.605968 40 1 0 1.475672 5.924592 7.098288 41 1 0 1.960742 8.706499 2.429006 42 1 0 0.483706 10.955274 -0.909709 43 1 0 -1.560702 11.556439 0.432855 44 1 0 -0.945885 11.045325 4.899739 45 1 0 -0.211247 10.060936 6.176990 46 1 0 -0.493773 6.482352 3.614052 47 1 0 -2.269612 6.501832 3.599495 48 1 0 -1.364826 7.426122 2.389437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903585 0.000000 3 F 8.727883 5.419683 0.000000 4 O 4.649586 4.244093 4.789630 0.000000 5 N 5.471468 3.867520 5.515890 2.842770 0.000000 6 N 5.991681 5.176855 6.095520 3.092755 1.352324 7 N 7.660276 5.277734 5.431115 4.462455 2.190548 8 N 2.553208 5.243454 7.421961 2.765185 4.374105 9 N 9.348952 12.643134 13.128372 8.981754 10.103330 10 C 7.267362 5.816439 6.000040 4.047491 2.083683 11 C 6.607766 3.973077 5.090754 3.778060 1.344270 12 C 4.096570 3.021116 5.802246 2.419228 1.447538 13 C 4.035643 2.884171 4.879353 1.404313 2.488527 14 C 2.848833 2.997975 5.891209 2.441182 3.846208 15 C 3.717624 3.809443 5.631842 2.953330 5.045476 16 C 1.733363 4.214971 7.179042 2.944565 4.279199 17 C 1.718070 6.318043 9.539633 4.986058 5.938694 18 C 2.539655 6.326387 8.791251 4.078852 5.341449 19 C 8.191745 11.531939 12.235067 7.952676 9.112091 20 C 3.986136 7.606810 9.483271 4.745762 6.033650 21 C 4.704413 8.679330 10.820917 6.055478 7.002552 22 C 6.078716 9.901692 11.611877 6.936408 7.900958 23 C 6.760728 10.171884 11.197643 6.738368 7.949047 24 C 6.292514 9.279807 9.911161 5.592526 7.110190 25 C 4.975489 7.967114 8.982831 4.464034 6.103935 26 C 5.265047 2.374000 3.622694 2.358598 2.977042 27 C 6.429341 3.622537 2.346877 2.645995 3.597309 28 C 7.599661 4.074964 1.344728 4.030271 4.596947 29 C 7.843224 3.614800 2.351433 4.943888 5.070175 30 C 6.923387 2.342292 3.608102 4.795624 4.648593 31 C 5.599541 1.354717 4.065252 3.684855 3.639384 32 H 8.067306 6.891272 6.627115 4.774106 3.125260 33 H 6.767133 3.347415 4.892944 4.257520 2.133249 34 H 4.128467 4.781983 5.735658 0.974178 3.235944 35 H 2.848648 2.275416 6.230492 3.357331 4.115308 36 H 2.454019 7.228774 10.618482 6.048628 6.864002 37 H 4.432421 8.683061 11.343555 6.556605 7.248874 38 H 6.777517 10.755925 12.650896 7.953227 8.738602 39 H 7.115002 9.725229 9.756199 5.781593 7.442365 40 H 4.914854 7.361670 7.991029 3.628683 5.628404 41 H 6.571752 4.511273 2.587183 2.247355 3.718519 42 H 8.877412 4.500973 2.596281 5.987283 6.032082 43 H 7.362592 2.555055 4.506448 5.765049 5.382199 44 H 4.131834 2.333012 6.145262 3.360441 2.075472 45 H 3.541424 3.867443 6.737454 2.710034 2.045611 46 H 4.208436 4.652511 5.517171 2.615120 5.169177 47 H 3.467230 4.385191 6.609618 3.937981 5.954661 48 H 4.613041 3.475329 4.914434 3.347458 5.237809 6 7 8 9 10 6 N 0.000000 7 N 2.261308 0.000000 8 N 4.470699 6.429840 0.000000 9 N 9.125968 11.223045 7.624447 0.000000 10 C 1.320040 1.359442 5.756882 9.912838 0.000000 11 C 2.203443 1.321398 5.648622 11.281048 2.088141 12 C 2.437904 3.601960 3.345214 9.962180 3.474741 13 C 3.300909 4.375754 2.955806 9.967950 4.273212 14 C 4.630047 5.868216 2.474437 10.036931 5.726447 15 C 5.748015 6.878468 3.182523 10.375625 6.760837 16 C 4.755271 6.435850 1.302903 8.885150 6.014226 17 C 6.080987 8.070115 2.305133 7.760263 7.399099 18 C 5.277836 7.382387 1.379637 6.862133 6.584664 19 C 8.203518 10.356738 6.482194 1.159832 9.075596 20 C 5.642053 7.869738 2.463318 5.387527 6.872270 21 C 6.526592 8.778009 3.726279 4.831193 7.718828 22 C 7.233996 9.489338 4.871009 3.508655 8.320179 23 C 7.158504 9.373240 5.079615 2.595308 8.150021 24 C 6.359356 8.525472 4.247590 3.509389 7.348583 25 C 5.550118 7.734754 2.868520 4.832154 6.669333 26 C 3.995009 4.277029 4.420918 11.309245 4.591663 27 C 4.335557 4.332240 5.187985 11.483500 4.667264 28 C 5.397838 4.862800 6.539078 12.798146 5.479086 29 C 6.091669 5.321558 7.209220 13.882836 6.157059 30 C 5.855173 5.272809 6.682153 13.748243 6.099710 31 C 4.875312 4.769291 5.351392 12.526680 5.365797 32 H 2.099251 2.151324 6.390399 9.631701 1.080819 33 H 3.231590 2.148648 6.123271 12.217888 3.147742 34 H 3.263378 5.011559 1.927824 8.129916 4.385302 35 H 5.106331 6.102124 3.316546 10.930945 6.142023 36 H 6.952585 8.967964 3.347875 7.718426 8.259823 37 H 6.891743 9.097804 4.065650 5.634866 8.109372 38 H 8.052292 10.291497 5.827862 3.491075 9.108473 39 H 6.620894 8.673556 4.887759 3.492360 7.487811 40 H 5.162804 7.232380 2.525461 5.645735 6.252519 41 H 4.127805 4.410228 4.938304 10.682727 4.473374 42 H 7.027842 6.028521 8.283954 14.885409 6.965000 43 H 6.654144 5.950758 7.440834 14.657760 6.873354 44 H 3.262305 3.969283 4.037265 10.875394 4.124856 45 H 2.521396 4.195775 2.736774 9.113627 3.755225 46 H 5.644257 6.908560 3.002530 9.652140 6.641812 47 H 6.655673 7.875397 3.486693 10.576436 7.731775 48 H 6.075097 6.861470 4.185041 11.332030 6.939315 11 12 13 14 15 11 C 0.000000 12 C 2.522840 0.000000 13 C 3.345607 1.553574 0.000000 14 C 4.760830 2.549390 1.563857 0.000000 15 C 5.839034 3.921360 2.560195 1.535514 0.000000 16 C 5.442719 2.967951 2.521234 1.506469 2.487536 17 C 7.220285 4.774761 4.810354 3.917158 4.684088 18 C 6.666927 4.354941 4.256391 3.668955 4.359878 19 C 10.327082 8.891625 8.889397 8.909659 9.277542 20 C 7.370225 5.318309 5.261405 4.931501 5.495379 21 C 8.338653 6.338026 6.491961 6.137576 6.787365 22 C 9.209116 7.409648 7.554083 7.334088 7.902824 23 C 9.212404 7.603255 7.588014 7.528308 7.942910 24 C 8.345335 6.779609 6.570097 6.589397 6.879573 25 C 7.381512 5.594413 5.322503 5.229998 5.568450 26 C 3.218567 2.512390 1.526222 2.538091 3.003635 27 C 3.604651 3.567589 2.533081 3.629254 3.682409 28 C 4.236852 4.702386 3.806422 4.779028 4.685252 29 C 4.540407 5.064195 4.350953 5.133824 5.126531 30 C 4.234446 4.383339 3.849073 4.427682 4.659322 31 C 3.577462 3.107901 2.563024 3.125125 3.625417 32 H 3.131756 4.461336 5.201109 6.635862 7.615296 33 H 1.080480 2.855206 3.537997 4.813482 5.838012 34 H 4.371089 2.654281 1.924515 2.489172 3.077181 35 H 4.874146 2.750385 2.166514 1.092132 2.154568 36 H 8.144381 5.732823 5.869392 4.953840 5.683986 37 H 8.576940 6.487115 6.780979 6.303376 7.067257 38 H 10.036760 8.261908 8.510434 8.263493 8.883278 39 H 8.598783 7.242984 6.914935 7.064732 7.216703 40 H 6.849108 5.129000 4.619622 4.608532 4.789729 41 H 3.910281 3.807482 2.725226 3.871135 3.833164 42 H 5.363923 6.108759 5.433806 6.185512 6.094461 43 H 4.889964 5.066421 4.698357 5.102253 5.372418 44 H 2.734558 1.090388 2.190292 2.808538 4.227341 45 H 3.309201 1.090325 2.180532 2.761460 4.198231 46 H 6.022068 4.220155 2.781436 2.169410 1.092020 47 H 6.795600 4.715581 3.510926 2.171633 1.092361 48 H 5.800707 4.242454 2.824743 2.173937 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431372 0.000000 18 C 2.226562 1.365985 0.000000 19 C 7.735008 6.613713 5.702304 0.000000 20 C 3.596571 2.537512 1.474691 4.227695 0.000000 21 C 4.716926 3.034836 2.503552 3.719626 1.400219 22 C 5.972914 4.411664 3.775475 2.453559 2.420869 23 C 6.316501 5.202750 4.266836 1.435476 2.792219 24 C 5.538469 4.939261 3.764779 2.453880 2.420966 25 C 4.155842 3.756554 2.486829 3.720230 1.399823 26 C 3.866636 6.243180 5.748831 10.259845 6.750047 27 C 4.882305 7.241206 6.555549 10.499910 7.364939 28 C 6.138011 8.535044 7.909595 11.835892 8.746492 29 C 6.585724 8.991367 8.551635 12.881064 9.539833 30 C 5.874119 8.213882 7.955403 12.694977 9.080186 31 C 4.527679 6.848041 6.598209 11.452034 7.747481 32 H 6.809953 8.017613 7.114819 8.889726 7.193637 33 H 5.698114 7.609736 7.192995 11.232785 8.048539 34 H 2.454397 4.196789 3.176969 7.072801 3.773497 35 H 2.120038 4.267182 4.329066 9.790252 5.699081 36 H 3.489792 1.079772 2.208707 6.611269 2.939953 37 H 4.822812 2.753635 2.729165 4.584805 2.161073 38 H 6.859577 5.077266 4.648685 2.675214 3.403700 39 H 6.179949 5.875612 4.633386 2.675747 3.403949 40 H 3.778537 4.022863 2.686410 4.593760 2.150862 41 H 4.904260 7.143975 6.284256 9.742227 6.906618 42 H 7.650943 10.059193 9.629502 13.899789 10.611765 43 H 6.517648 8.772760 8.654755 13.586505 9.854593 44 H 3.357024 5.096388 4.951677 9.788258 6.059740 45 H 2.578770 3.930217 3.508383 8.030075 4.422872 46 H 2.771857 4.806152 4.202821 8.591128 5.103360 47 H 2.697501 4.501124 4.416811 9.468579 5.611789 48 H 3.440335 5.716521 5.412682 10.250211 6.538780 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789124 2.426581 1.399112 0.000000 25 C 2.414319 2.789105 2.407620 1.386132 0.000000 26 C 8.006159 9.042895 8.998908 7.905749 6.703444 27 C 8.679608 9.582091 9.339020 8.133379 7.058015 28 C 10.062815 10.965430 10.699633 9.473880 8.422892 29 C 10.818643 11.820936 11.682044 10.511791 9.379325 30 C 10.293782 11.396580 11.420258 10.344111 9.122076 31 C 8.937212 10.064418 10.148212 9.122656 7.868250 32 H 7.951094 8.384255 8.108758 7.360523 6.872765 33 H 9.045755 10.003682 10.065590 9.180599 8.133513 34 H 5.092655 5.979174 5.819141 4.710073 3.527928 35 H 6.793285 8.061426 8.385837 7.534820 6.162544 36 H 2.942636 4.261921 5.272277 5.281242 4.281078 37 H 1.084410 2.133451 3.385725 3.873297 3.401887 38 H 2.146917 1.083865 2.157465 3.408324 3.872944 39 H 3.873096 3.408437 2.156911 1.083980 2.147668 40 H 3.395593 3.872658 3.390815 2.142511 1.083569 41 H 8.240003 9.027567 8.652549 7.394157 6.420612 42 H 11.896667 12.887823 12.720949 11.531064 10.420508 43 H 11.021149 12.176112 12.283172 11.253393 9.998632 44 H 6.996915 8.149243 8.469731 7.717831 6.493709 45 H 5.341058 6.428704 6.724581 6.024272 4.851392 46 H 6.462113 7.449273 7.319686 6.159950 4.928444 47 H 6.817169 7.974702 8.117563 7.144981 5.828617 48 H 7.844363 8.946553 8.938520 7.825128 6.542993 26 27 28 29 30 26 C 0.000000 27 C 1.393732 0.000000 28 C 2.405808 1.385326 0.000000 29 C 2.825137 2.428865 1.384964 0.000000 30 C 2.442992 2.785978 2.380808 1.390395 0.000000 31 C 1.394873 2.378966 2.720560 2.394028 1.384296 32 H 5.562157 5.495808 6.274489 7.042317 7.095256 33 H 3.048484 3.539940 3.914857 3.898132 3.446584 34 H 3.196817 3.609044 4.993419 5.876933 5.635003 35 H 2.758257 4.039948 4.998520 5.055498 4.099313 36 H 7.296822 8.316390 9.605184 10.031122 9.209149 37 H 8.304512 9.118652 10.487441 11.128854 10.479666 38 H 10.014155 10.598156 11.982357 12.807710 12.337631 39 H 8.133040 8.176278 9.463784 10.594525 10.568443 40 H 5.899117 6.138903 7.482075 8.487443 8.321225 41 H 2.145980 1.081636 2.146039 3.402903 3.867508 42 H 3.908116 3.404796 2.147610 1.083163 2.162273 43 H 3.410091 3.868875 3.377357 2.162250 1.083390 44 H 2.751946 3.991949 4.927373 4.986519 4.058020 45 H 3.461339 4.469281 5.690162 6.121480 5.430675 46 H 3.332355 3.678399 4.770864 5.476427 5.248649 47 H 4.010334 4.743086 5.667005 5.990366 5.426065 48 H 2.668827 3.205851 3.956881 4.271347 3.876201 31 32 33 34 35 31 C 0.000000 32 H 6.402944 0.000000 33 H 2.984968 4.162589 0.000000 34 H 4.434878 5.021076 4.936277 0.000000 35 H 2.823673 7.125775 4.719876 3.491844 0.000000 36 H 7.845674 8.831367 8.538867 5.236957 5.212281 37 H 9.100979 8.408755 9.217746 5.623036 6.806011 38 H 10.990856 9.130394 10.835539 6.999851 8.928213 39 H 9.423402 7.408723 9.460401 4.996597 8.072422 40 H 7.125379 6.520578 7.561047 2.753423 5.623954 41 H 3.366994 5.156703 4.121791 3.169267 4.522448 42 H 3.386792 7.801199 4.660144 6.930320 6.062829 43 H 2.135574 7.887981 3.963811 6.556594 4.572015 44 H 2.820883 5.160787 2.697625 3.633211 2.563559 45 H 4.113544 4.604326 3.797307 2.539296 3.069849 46 H 4.259142 7.388511 6.178550 2.649056 3.061379 47 H 4.433109 8.585716 6.758760 3.890556 2.512759 48 H 3.077214 7.833982 5.640627 3.743911 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336758 0.000000 38 H 4.726990 2.457546 0.000000 39 H 6.291599 4.957235 4.303252 0.000000 40 H 4.747201 4.297970 4.956505 2.472243 0.000000 41 H 8.219714 8.790573 10.065950 7.334558 5.456785 42 H 11.095060 12.211930 13.879094 11.573053 9.508932 43 H 9.718961 11.123308 13.085376 11.530140 9.239332 44 H 5.986579 7.000106 8.945414 8.242572 6.076139 45 H 4.835823 5.446409 7.240683 6.599011 4.561121 46 H 5.817002 6.899565 8.476269 6.381214 4.041004 47 H 5.393072 7.007622 8.908619 7.555993 5.157705 48 H 6.714321 8.125961 9.937085 8.086261 5.700553 41 42 43 44 45 41 H 0.000000 42 H 4.287848 0.000000 43 H 4.950489 2.518627 0.000000 44 H 4.474719 5.983438 4.537873 0.000000 45 H 4.538658 7.176636 6.087088 1.772028 0.000000 46 H 3.517927 6.436374 6.083149 4.762155 4.410752 47 H 4.911874 6.909908 6.006597 4.907772 4.852584 48 H 3.563753 5.172655 4.574505 4.424450 4.755896 46 47 48 46 H 0.000000 47 H 1.776005 0.000000 48 H 1.774575 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319408 0.0729792 0.0655449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4863992733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4439446052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000150 0.000082 -0.000089 Rot= 1.000000 -0.000003 -0.000003 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2357 1318. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000997 0.000009073 0.000004472 2 9 0.000001857 -0.000001891 0.000001031 3 9 0.000001493 -0.000001365 -0.000003381 4 8 0.000004523 -0.000005947 0.000007098 5 7 0.000000843 0.000003118 -0.000005444 6 7 0.000002730 0.000001555 0.000012325 7 7 0.000002299 0.000001508 -0.000002473 8 7 -0.000008371 0.000004412 -0.000003995 9 7 -0.000003719 -0.000000901 -0.000005301 10 6 -0.000004814 -0.000009800 -0.000007782 11 6 0.000001115 -0.000003351 0.000002589 12 6 0.000004042 -0.000007737 -0.000002471 13 6 -0.000005030 0.000009789 -0.000004330 14 6 0.000001772 0.000002234 0.000003057 15 6 -0.000002603 0.000003380 0.000000922 16 6 0.000004253 -0.000009960 0.000001646 17 6 -0.000002298 -0.000003147 -0.000003105 18 6 0.000002154 0.000002062 0.000004045 19 6 0.000005123 -0.000005983 0.000003083 20 6 -0.000000408 0.000000591 0.000000021 21 6 0.000001585 -0.000002397 -0.000000431 22 6 -0.000001013 0.000000180 -0.000003800 23 6 -0.000000913 -0.000000943 -0.000001642 24 6 -0.000003814 -0.000000128 -0.000002174 25 6 0.000002124 -0.000001551 -0.000000110 26 6 0.000000078 0.000003098 0.000002675 27 6 0.000003526 -0.000001946 -0.000003023 28 6 -0.000007422 0.000000964 0.000005725 29 6 0.000000674 0.000001343 -0.000003212 30 6 0.000001919 0.000000297 0.000000181 31 6 -0.000002039 0.000005354 0.000004212 32 1 0.000001840 -0.000001844 -0.000001425 33 1 0.000002182 0.000001751 0.000000091 34 1 0.000005747 -0.000000855 -0.000001330 35 1 -0.000003225 0.000003370 0.000000858 36 1 0.000000679 0.000001192 0.000000934 37 1 0.000000792 0.000000072 0.000001763 38 1 0.000000434 -0.000001077 0.000000390 39 1 -0.000000202 -0.000002543 -0.000002086 40 1 -0.000000276 -0.000000779 -0.000000940 41 1 -0.000001928 0.000000797 -0.000001262 42 1 -0.000001454 0.000000746 0.000000970 43 1 -0.000000974 0.000002058 0.000001213 44 1 0.000001774 0.000002244 0.000000158 45 1 0.000002434 0.000000736 0.000001249 46 1 -0.000002672 0.000001370 -0.000000152 47 1 -0.000002281 0.000000933 0.000000286 48 1 -0.000001539 -0.000000081 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012325 RMS 0.000003431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013684 RMS 0.000002274 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.02D-08 DEPred=-1.56D-08 R= 6.50D-01 Trust test= 6.50D-01 RLast= 1.50D-03 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00296 0.00347 0.00743 0.00894 Eigenvalues --- 0.01015 0.01115 0.01298 0.01544 0.01635 Eigenvalues --- 0.01798 0.01872 0.02050 0.02103 0.02112 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02198 Eigenvalues --- 0.02205 0.02217 0.02221 0.02225 0.02243 Eigenvalues --- 0.02252 0.02263 0.02274 0.02278 0.02375 Eigenvalues --- 0.02404 0.02462 0.02534 0.02586 0.03031 Eigenvalues --- 0.04279 0.04576 0.04806 0.05093 0.05386 Eigenvalues --- 0.05553 0.05617 0.05921 0.06034 0.06536 Eigenvalues --- 0.06922 0.08386 0.08459 0.09472 0.12679 Eigenvalues --- 0.15604 0.15710 0.15904 0.15966 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16025 0.16155 0.16876 0.17695 Eigenvalues --- 0.18758 0.19235 0.20618 0.22022 0.22273 Eigenvalues --- 0.22554 0.22881 0.23328 0.23378 0.23711 Eigenvalues --- 0.23939 0.24590 0.24647 0.24964 0.24974 Eigenvalues --- 0.25011 0.25091 0.25322 0.25668 0.25917 Eigenvalues --- 0.27333 0.27664 0.28860 0.29766 0.30150 Eigenvalues --- 0.31076 0.32792 0.34220 0.34510 0.34582 Eigenvalues --- 0.34605 0.34622 0.34836 0.35060 0.35289 Eigenvalues --- 0.35396 0.35503 0.35550 0.35561 0.35570 Eigenvalues --- 0.35608 0.35812 0.35891 0.36054 0.36460 Eigenvalues --- 0.38687 0.39790 0.40318 0.42015 0.42592 Eigenvalues --- 0.43122 0.43620 0.45604 0.45838 0.46649 Eigenvalues --- 0.46796 0.46859 0.46991 0.47128 0.47620 Eigenvalues --- 0.47822 0.48225 0.49419 0.50394 0.52232 Eigenvalues --- 0.52914 0.53546 0.54051 0.56161 0.59755 Eigenvalues --- 0.64233 0.66688 1.28016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.94768339D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77678 0.29401 -0.02959 -0.05173 0.01053 Iteration 1 RMS(Cart)= 0.00021583 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 3.27558 0.00000 0.00000 0.00001 0.00001 3.27559 R2 3.24668 0.00000 0.00000 -0.00001 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00000 0.00001 0.00001 2.54117 R5 2.65377 0.00001 0.00000 0.00001 0.00002 2.65378 R6 1.84093 0.00000 0.00001 -0.00002 -0.00001 1.84092 R7 2.55552 0.00000 0.00000 0.00001 0.00001 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 -0.00001 0.00000 -0.00001 -0.00001 2.73544 R10 2.49451 0.00000 0.00000 -0.00001 -0.00001 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 -0.00001 -0.00001 2.49707 R13 2.46213 -0.00001 0.00000 -0.00002 -0.00002 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19177 -0.00001 0.00000 -0.00001 -0.00001 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93583 -0.00001 0.00001 -0.00003 -0.00003 2.93580 R19 2.06053 0.00000 0.00000 0.00001 0.00001 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00001 0.00000 0.00001 2.95527 R22 2.88414 0.00000 0.00000 -0.00002 -0.00002 2.88413 R23 2.90170 0.00000 0.00001 -0.00002 -0.00001 2.90169 R24 2.84681 0.00000 0.00000 -0.00001 -0.00001 2.84681 R25 2.06383 0.00000 0.00000 0.00001 0.00001 2.06384 R26 2.06362 0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 -0.00001 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64602 R34 2.64528 0.00000 0.00000 -0.00001 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 -0.00001 -0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00000 0.00000 0.00001 0.00001 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63592 R45 2.61789 0.00000 0.00000 -0.00001 -0.00001 2.61788 R46 2.04400 0.00000 0.00000 -0.00001 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00001 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86089 0.00001 0.00001 0.00002 0.00004 1.86093 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11269 0.00000 0.00000 -0.00001 -0.00001 2.11268 A5 2.25582 0.00000 0.00000 -0.00001 -0.00001 2.25582 A6 1.78831 -0.00001 0.00001 -0.00003 -0.00002 1.78829 A7 1.78570 0.00000 0.00000 -0.00001 -0.00001 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00902 0.00001 -0.00001 0.00003 0.00002 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15141 0.00000 0.00001 -0.00002 -0.00002 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14434 0.00000 0.00000 0.00001 0.00001 2.14435 A14 2.20987 0.00000 0.00001 -0.00001 -0.00001 2.20986 A15 1.95451 -0.00001 0.00000 -0.00001 -0.00001 1.95450 A16 1.90091 0.00000 0.00000 -0.00002 -0.00002 1.90089 A17 1.86004 0.00000 0.00001 -0.00001 0.00000 1.86004 A18 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93121 A19 1.91786 0.00000 0.00000 0.00002 0.00002 1.91788 A20 1.89717 0.00000 -0.00001 0.00003 0.00002 1.89719 A21 1.91368 0.00000 0.00000 0.00001 0.00001 1.91368 A22 1.92942 0.00000 0.00002 -0.00001 0.00001 1.92943 A23 1.86952 0.00000 0.00001 -0.00001 0.00000 1.86952 A24 1.91510 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 -0.00001 0.00000 -0.00001 1.90803 A26 1.92751 0.00000 -0.00001 0.00001 0.00000 1.92751 A27 1.94402 0.00000 0.00000 0.00000 0.00000 1.94402 A28 1.92664 0.00000 0.00000 0.00002 0.00002 1.92666 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91487 0.00000 0.00001 -0.00001 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 -0.00001 1.90230 A32 1.88992 0.00000 -0.00001 0.00001 0.00000 1.88992 A33 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92871 0.00000 0.00000 0.00001 0.00001 1.92872 A36 1.89873 0.00000 0.00000 -0.00001 -0.00001 1.89873 A37 1.89659 0.00000 0.00000 -0.00001 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14618 0.00000 0.00000 -0.00002 -0.00001 2.14616 A41 2.15218 0.00000 0.00000 0.00002 0.00001 2.15219 A42 1.92595 0.00000 0.00000 -0.00001 0.00000 1.92595 A43 2.10984 0.00000 0.00000 0.00001 0.00000 2.10985 A44 2.24717 0.00000 0.00000 0.00000 0.00000 2.24717 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11339 0.00000 0.00000 0.00001 0.00001 2.11340 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09042 A50 2.07937 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A52 2.10021 0.00000 0.00000 0.00001 0.00001 2.10022 A53 2.07651 0.00000 0.00000 -0.00001 -0.00001 2.07650 A54 2.08799 0.00000 0.00000 0.00001 0.00001 2.08799 A55 2.09932 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 -0.00001 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 -0.00001 -0.00001 2.09836 A60 2.08798 0.00000 0.00000 0.00001 0.00001 2.08798 A61 2.09559 0.00000 0.00000 -0.00001 0.00000 2.09558 A62 2.09962 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.09915 0.00001 0.00000 0.00001 0.00001 2.09917 A67 2.13980 -0.00001 0.00000 -0.00001 -0.00002 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09306 0.00000 0.00000 -0.00001 -0.00001 2.09305 A70 2.08877 0.00000 0.00000 0.00001 0.00001 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07602 0.00000 0.00000 -0.00001 -0.00001 2.07601 A74 2.13815 0.00000 0.00000 0.00001 0.00001 2.13815 A75 2.06209 0.00000 0.00000 -0.00001 -0.00001 2.06209 A76 2.10239 0.00000 0.00000 0.00001 0.00001 2.10239 A77 2.11870 0.00000 0.00000 0.00000 0.00000 2.11870 A78 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0.30980 0.00000 -0.00001 -0.00018 -0.00019 0.30961 D68 -2.84736 0.00000 0.00000 -0.00007 -0.00007 -2.84742 D69 -0.01460 0.00000 -0.00007 -0.00001 -0.00008 -0.01468 D70 3.13774 0.00000 -0.00004 -0.00001 -0.00005 3.13768 D71 3.10434 0.00000 -0.00002 0.00003 0.00001 3.10435 D72 -0.02651 0.00000 0.00000 0.00003 0.00004 -0.02647 D73 2.83168 0.00000 -0.00001 0.00019 0.00018 2.83186 D74 -0.30775 0.00000 -0.00001 0.00019 0.00018 -0.30757 D75 -0.32115 0.00000 -0.00004 0.00018 0.00015 -0.32100 D76 2.82260 0.00000 -0.00004 0.00019 0.00015 2.82276 D77 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D78 -0.02778 0.00000 0.00000 0.00000 0.00000 -0.02778 D79 -0.01129 0.00000 0.00000 -0.00001 0.00000 -0.01130 D80 3.11167 0.00000 0.00000 -0.00001 0.00000 3.11167 D81 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13609 D82 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D83 0.00762 0.00000 0.00000 0.00001 0.00000 0.00762 D84 -3.14040 0.00000 0.00000 0.00002 0.00001 -3.14038 D85 0.00729 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11593 0.00000 0.00000 0.00000 0.00000 -3.11593 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14150 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00302 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 -0.00001 -0.00001 -3.13517 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 -0.00001 -0.00001 0.00330 D101 -3.10954 0.00000 0.00000 0.00000 -0.00001 -3.10954 D102 0.02707 0.00000 0.00000 -0.00001 -0.00001 0.02706 D103 0.00171 0.00000 0.00000 0.00000 -0.00001 0.00171 D104 3.13832 0.00000 0.00000 -0.00001 -0.00001 3.13831 D105 -0.02229 0.00000 -0.00001 0.00000 -0.00002 -0.02230 D106 3.10855 0.00000 0.00001 0.00000 0.00001 3.10856 D107 -3.13277 0.00000 -0.00002 0.00000 -0.00002 -3.13279 D108 -0.00193 0.00000 0.00001 0.00000 0.00000 -0.00193 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00038 0.00000 -0.00001 0.00001 0.00001 -0.00037 D111 0.00267 0.00000 0.00000 0.00001 0.00001 0.00268 D112 -3.13694 0.00000 -0.00001 0.00002 0.00001 -3.13693 D113 -3.14046 0.00000 0.00000 -0.00001 -0.00001 -3.14046 D114 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 D115 -0.00085 0.00000 0.00001 -0.00002 -0.00001 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 -0.00001 0.00001 0.00001 0.00067 D118 3.14115 0.00000 0.00000 0.00002 0.00002 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13177 0.00000 0.00002 0.00000 0.00002 3.13178 D122 0.00075 0.00000 0.00000 0.00000 -0.00001 0.00074 D123 -0.00874 0.00000 0.00002 -0.00001 0.00001 -0.00873 D124 -3.13976 0.00000 -0.00001 -0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001332 0.000006 NO RMS Displacement 0.000216 0.000004 NO Predicted change in Energy=-5.151600D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992880 7.927120 6.676562 2 9 0 -2.008211 10.811957 2.835835 3 9 0 2.410675 9.471300 -0.001247 4 8 0 1.072965 8.393505 4.469734 5 7 0 1.117577 11.168607 5.085026 6 7 0 2.150529 10.905350 5.917191 7 7 0 2.701981 12.548002 4.464206 8 7 0 -0.511174 7.358184 6.485999 9 7 0 3.789593 4.282832 11.979418 10 6 0 3.071534 11.757053 5.506279 11 6 0 1.466584 12.143225 4.227490 12 6 0 -0.104967 10.395844 5.144859 13 6 0 -0.064643 9.168902 4.192738 14 6 0 -1.365121 8.318955 4.371637 15 6 0 -1.373256 7.103705 3.433082 16 6 0 -1.499123 7.858890 5.799860 17 6 0 -2.209208 7.235494 8.040113 18 6 0 -0.890803 7.007240 7.765107 19 6 0 2.997892 4.745180 11.269032 20 6 0 0.109864 6.429472 8.681381 21 6 0 -0.108244 6.399239 10.064175 22 6 0 0.832944 5.844582 10.916476 23 6 0 2.017654 5.317032 10.389983 24 6 0 2.251444 5.349615 9.010929 25 6 0 1.300818 5.903093 8.167525 26 6 0 0.061716 9.652639 2.750739 27 6 0 1.187208 9.326310 1.996236 28 6 0 1.312118 9.800932 0.700764 29 6 0 0.351393 10.601425 0.105497 30 6 0 -0.777113 10.933181 0.846853 31 6 0 -0.900382 10.457887 2.141141 32 1 0 4.041908 11.814043 5.978819 33 1 0 0.798709 12.522297 3.467431 34 1 0 0.906333 7.948005 5.319894 35 1 0 -2.219934 8.956304 4.135326 36 1 0 -2.757694 7.021779 8.945319 37 1 0 -1.011426 6.826548 10.485622 38 1 0 0.658417 5.826629 11.986048 39 1 0 3.170260 4.941137 8.606040 40 1 0 1.475704 5.924714 7.098380 41 1 0 1.960881 8.706620 2.429073 42 1 0 0.483707 10.955307 -0.909638 43 1 0 -1.560737 11.556346 0.432927 44 1 0 -0.945916 11.045248 4.899841 45 1 0 -0.211011 10.060980 6.177056 46 1 0 -0.493705 6.482334 3.614161 47 1 0 -2.269539 6.501850 3.599536 48 1 0 -1.364683 7.426110 2.389505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903370 0.000000 3 F 8.727888 5.419682 0.000000 4 O 4.649591 4.244076 4.789653 0.000000 5 N 5.471387 3.867378 5.515716 2.842844 0.000000 6 N 5.991757 5.176736 6.095251 3.092837 1.352329 7 N 7.660190 5.277438 5.430582 4.462462 2.190545 8 N 2.553207 5.243411 7.422049 2.765268 4.374343 9 N 9.348960 12.643145 13.128516 8.981818 10.103772 10 C 7.267397 5.816209 5.999520 4.047488 2.083668 11 C 6.607595 3.972805 5.090452 3.778097 1.344267 12 C 4.096432 3.021106 5.802209 2.419231 1.447534 13 C 4.035589 2.884142 4.879359 1.404321 2.488502 14 C 2.848827 2.997884 5.891234 2.441197 3.846196 15 C 3.717708 3.809331 5.631896 2.953342 5.045453 16 C 1.733370 4.214881 7.179083 2.944603 4.279291 17 C 1.718068 6.317910 9.539686 4.986106 5.938806 18 C 2.539653 6.326310 8.791337 4.078922 5.341667 19 C 8.191756 11.531941 12.235204 7.952740 9.112515 20 C 3.986134 7.606762 9.483379 4.745836 6.033959 21 C 4.704410 8.679335 10.821055 6.055586 7.002959 22 C 6.078714 9.901704 11.612019 6.936505 7.901397 23 C 6.760733 10.171870 11.197770 6.738433 7.949443 24 C 6.292514 9.279743 9.911254 5.592543 7.110488 25 C 4.975490 7.967028 8.982912 4.464049 6.104180 26 C 5.264984 2.373996 3.622695 2.358599 2.976894 27 C 6.429332 3.622538 2.346877 2.646009 3.597156 28 C 7.599628 4.074959 1.344731 4.030283 4.596753 29 C 7.843147 3.614803 2.351429 4.943899 5.069954 30 C 6.923260 2.342295 3.608097 4.795624 4.648374 31 C 5.599408 1.354715 4.065252 3.684849 3.639194 32 H 8.067420 6.891043 6.626504 4.774101 3.125247 33 H 6.766855 3.347086 4.892723 4.257552 2.133252 34 H 4.128540 4.781980 5.735678 0.974170 3.236057 35 H 2.848604 2.275291 6.230489 3.357344 4.115239 36 H 2.454020 7.228622 10.618533 6.048673 6.864093 37 H 4.432421 8.683105 11.343717 6.556749 7.249316 38 H 6.777512 10.755966 12.651058 7.953344 8.739088 39 H 7.115004 9.725141 9.756266 5.781568 7.442610 40 H 4.914855 7.361528 7.991066 3.628623 5.628522 41 H 6.571798 4.511274 2.587181 2.247383 3.718417 42 H 8.877331 4.500975 2.596278 5.987295 6.031856 43 H 7.362425 2.555057 4.506445 5.765047 5.381982 44 H 4.131528 2.333027 6.145297 3.360448 2.075454 45 H 3.541421 3.867513 6.737387 2.709984 2.045608 46 H 4.208513 4.652435 5.517293 2.615155 5.169219 47 H 3.467377 4.385037 6.609665 3.938012 5.954649 48 H 4.613122 3.475240 4.914450 3.347437 5.237722 6 7 8 9 10 6 N 0.000000 7 N 2.261321 0.000000 8 N 4.471084 6.430103 0.000000 9 N 9.126603 11.223830 7.624437 0.000000 10 C 1.320037 1.359444 5.757230 9.913683 0.000000 11 C 2.203453 1.321395 5.648806 11.281602 2.088132 12 C 2.437899 3.601947 3.345301 9.962315 3.474718 13 C 3.300906 4.375639 2.955864 9.968009 4.273116 14 C 4.630116 5.868111 2.474436 10.036917 5.726416 15 C 5.748075 6.878309 3.182490 10.375557 6.760765 16 C 4.755486 6.435917 1.302895 8.885136 6.014380 17 C 6.081279 8.070293 2.305134 7.760280 7.399395 18 C 5.278234 7.382689 1.379637 6.862136 6.585070 19 C 8.204140 10.357473 6.482186 1.159830 9.076404 20 C 5.642566 7.870200 2.463311 5.387533 6.872837 21 C 6.527218 8.778628 3.726295 4.831197 7.719558 22 C 7.234657 9.490044 4.871014 3.508658 8.320987 23 C 7.159108 9.373904 5.079603 2.595311 8.150773 24 C 6.359842 8.525987 4.247550 3.509395 7.349175 25 C 5.550548 7.735157 2.868473 4.832160 6.669821 26 C 3.994853 4.276692 4.420961 11.309307 4.591358 27 C 4.335348 4.331825 5.188062 11.483596 4.666861 28 C 5.397572 4.862264 6.539140 12.798256 5.478589 29 C 6.091391 5.320974 7.209260 13.882933 6.156548 30 C 5.854928 5.272284 6.682162 13.748307 6.099270 31 C 4.875124 4.768881 5.351395 12.526726 5.365454 32 H 2.099247 2.151315 6.390812 9.632756 1.080819 33 H 3.231603 2.148642 6.123366 12.218350 3.147734 34 H 3.263538 5.011639 1.927956 8.129942 4.385394 35 H 5.106346 6.101943 3.316551 10.930944 6.141933 36 H 6.952865 8.968142 3.347877 7.718455 8.260128 37 H 6.892399 9.098456 4.065695 5.634865 8.110136 38 H 8.053001 10.292284 5.827877 3.491076 9.109361 39 H 6.621299 8.674012 4.887704 3.492366 7.488323 40 H 5.163074 7.232605 2.525377 5.645741 6.252810 41 H 4.127632 4.409898 4.938419 10.682845 4.473017 42 H 7.027545 6.027903 8.283992 14.885516 6.964455 43 H 6.653905 5.950240 7.440822 14.657814 6.872927 44 H 3.262291 3.969282 4.037244 10.875464 4.124844 45 H 2.521380 4.195790 2.736905 9.113683 3.755223 46 H 5.644377 6.908496 3.002477 9.652045 6.641814 47 H 6.655775 7.875253 3.486663 10.576367 7.731745 48 H 6.075063 6.861189 4.185015 11.331954 6.939119 11 12 13 14 15 11 C 0.000000 12 C 2.522831 0.000000 13 C 3.345514 1.553560 0.000000 14 C 4.760711 2.549378 1.563860 0.000000 15 C 5.838882 3.921341 2.560192 1.535508 0.000000 16 C 5.442729 2.967969 2.521251 1.506466 2.487526 17 C 7.220344 4.774740 4.810356 3.917153 4.684114 18 C 6.667110 4.354984 4.256424 3.668953 4.359875 19 C 10.327598 8.891751 8.889453 8.909647 9.277483 20 C 7.370537 5.318388 5.261449 4.931493 5.495351 21 C 8.339086 6.338181 6.492050 6.137593 6.787336 22 C 9.209611 7.409806 7.554166 7.334094 7.902778 23 C 9.212867 7.603367 7.588064 7.528294 7.942855 24 C 8.345683 6.779646 6.570097 6.589352 6.879510 25 C 7.381775 5.594422 5.322493 5.229952 5.568402 26 C 3.218302 2.512359 1.526214 2.538087 3.003631 27 C 3.604380 3.567554 2.533086 3.629280 3.682455 28 C 4.236508 4.702343 3.806418 4.779035 4.685278 29 C 4.540002 5.064157 4.350947 5.133813 5.126527 30 C 4.234039 4.383305 3.849057 4.427644 4.659276 31 C 3.577114 3.107870 2.563004 3.125079 3.625363 32 H 3.131742 4.461317 5.201021 6.635860 7.615252 33 H 1.080482 2.855205 3.537896 4.813297 5.837787 34 H 4.371167 2.654295 1.924542 2.489236 3.077243 35 H 4.873949 2.750368 2.166512 1.092137 2.154561 36 H 8.144425 5.732781 5.869386 4.953837 5.684025 37 H 8.577402 6.487319 6.781108 6.303428 7.067253 38 H 10.037317 8.262103 8.510540 8.263513 8.883234 39 H 8.599087 7.242977 6.914899 7.064666 7.216629 40 H 6.849231 5.128915 4.619543 4.608449 4.789676 41 H 3.910100 3.807452 2.725245 3.871192 3.833254 42 H 5.363514 6.108720 5.433799 6.185498 6.094454 43 H 4.889562 5.066393 4.698337 5.102196 5.372345 44 H 2.734550 1.090392 2.190277 2.808453 4.227264 45 H 3.309211 1.090326 2.180539 2.761551 4.198296 46 H 6.022009 4.220156 2.781455 2.169404 1.092017 47 H 6.795444 4.715568 3.510928 2.171631 1.092364 48 H 5.800469 4.242426 2.824726 2.173941 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431373 0.000000 18 C 2.226557 1.365987 0.000000 19 C 7.734996 6.613734 5.702311 0.000000 20 C 3.596559 2.537517 1.474689 4.227704 0.000000 21 C 4.716939 3.034832 2.503553 3.719633 1.400216 22 C 5.972916 4.411665 3.775473 2.453565 2.420865 23 C 6.316486 5.202764 4.266837 1.435481 2.792223 24 C 5.538427 4.939276 3.764772 2.453885 2.420963 25 C 4.155797 3.756570 2.486822 3.720237 1.399820 26 C 3.866639 6.243169 5.748854 10.259903 6.750085 27 C 4.882341 7.241243 6.555615 10.500003 7.365019 28 C 6.138028 8.535061 7.909648 11.835994 8.746566 29 C 6.585718 8.991346 8.551658 12.881152 9.539880 30 C 5.874082 8.213816 7.955387 12.695032 9.080196 31 C 4.527638 6.847971 6.598186 11.452071 7.747481 32 H 6.810161 8.018011 7.115323 8.890734 7.194333 33 H 5.698037 7.609683 7.193075 11.233206 8.048745 34 H 2.454491 4.196887 3.177075 7.072832 3.773580 35 H 2.120038 4.267161 4.329059 9.790252 5.699075 36 H 3.489795 1.079773 2.208708 6.611301 2.939962 37 H 4.822857 2.753622 2.729176 4.584807 2.161075 38 H 6.859590 5.077261 4.648684 2.675217 3.403697 39 H 6.179892 5.875630 4.633377 2.675750 3.403946 40 H 3.778463 4.022882 2.686399 4.593767 2.150859 41 H 4.904333 7.144062 6.284366 9.742344 6.906738 42 H 7.650933 10.059167 9.629524 13.899885 10.611814 43 H 6.517588 8.772660 8.654713 13.586547 9.854580 44 H 3.356926 5.096219 4.951596 9.788313 6.059712 45 H 2.578898 3.930286 3.508469 8.030131 4.422946 46 H 2.771831 4.806168 4.202805 8.591041 5.103313 47 H 2.697503 4.501177 4.416822 9.468521 5.611769 48 H 3.440334 5.716549 5.412681 10.250144 6.538753 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407647 1.399658 0.000000 24 C 2.789116 2.426571 1.399110 0.000000 25 C 2.414311 2.789097 2.407621 1.386130 0.000000 26 C 8.006239 9.042973 8.998958 7.905752 6.703436 27 C 8.679722 9.582202 9.339107 8.133425 7.058054 28 C 10.062923 10.965541 10.699725 9.473933 8.422933 29 C 10.818729 11.821028 11.682118 10.511823 9.379340 30 C 10.293835 11.396641 11.420297 10.344105 9.122052 31 C 8.937258 10.064467 10.148237 9.122633 7.868210 32 H 7.951981 8.385248 8.109694 7.361269 6.873379 33 H 9.046073 10.004065 10.065952 9.180859 8.133687 34 H 5.092765 5.979257 5.819181 4.710064 3.527930 35 H 6.793311 8.061444 8.385833 7.534782 6.162502 36 H 2.942615 4.261916 5.272301 5.281278 4.281115 37 H 1.084412 2.133446 3.385722 3.873290 3.401885 38 H 2.146915 1.083866 2.157461 3.408315 3.872937 39 H 3.873088 3.408427 2.156908 1.083980 2.147666 40 H 3.395586 3.872650 3.390817 2.142512 1.083570 41 H 8.240150 9.027708 8.652665 7.394236 6.420691 42 H 11.896754 12.887919 12.721029 11.531103 10.420529 43 H 11.021182 12.176156 12.283196 11.253371 9.998589 44 H 6.996960 8.149305 8.469762 7.717797 6.493638 45 H 5.341218 6.428838 6.724637 6.024241 4.851352 46 H 6.462056 7.449196 7.319604 6.159870 4.928383 47 H 6.817132 7.974648 8.117511 7.144936 5.828592 48 H 7.844340 8.946509 8.938460 7.825054 6.542935 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405804 1.385322 0.000000 29 C 2.825139 2.428868 1.384964 0.000000 30 C 2.442990 2.785979 2.380803 1.390395 0.000000 31 C 1.394871 2.378970 2.720558 2.394032 1.384298 32 H 5.561844 5.495370 6.273934 7.041751 7.094784 33 H 3.048236 3.539729 3.914571 3.897748 3.446148 34 H 3.196828 3.609060 4.993432 5.876949 5.635012 35 H 2.758241 4.039954 4.998501 5.055459 4.099247 36 H 7.296802 8.316422 9.605194 10.031089 9.209067 37 H 8.304628 9.118798 10.487577 11.128970 10.479752 38 H 10.014257 10.598288 11.982489 12.807827 12.337718 39 H 8.133010 8.176291 9.463810 10.594532 10.568412 40 H 5.899048 6.138888 7.482066 8.487409 8.321148 41 H 2.145984 1.081634 2.146035 3.402902 3.867507 42 H 3.908117 3.404799 2.147613 1.083162 2.162272 43 H 3.410089 3.868877 3.377354 2.162251 1.083391 44 H 2.751967 3.991978 4.927402 4.986554 4.058049 45 H 3.461326 4.469230 5.690108 6.121455 5.430679 46 H 3.332390 3.678498 4.770951 5.476480 5.248653 47 H 4.010321 4.743126 5.667018 5.990334 5.425983 48 H 2.668807 3.205865 3.956879 4.271327 3.876153 31 32 33 34 35 31 C 0.000000 32 H 6.402590 0.000000 33 H 2.984585 4.162575 0.000000 34 H 4.434883 5.021182 4.936329 0.000000 35 H 2.823605 7.125715 4.719597 3.491907 0.000000 36 H 7.845590 8.831790 8.538792 5.237050 5.212256 37 H 9.101062 8.409672 9.218089 5.623186 6.806072 38 H 10.990932 9.131481 10.835981 6.999951 8.928248 39 H 9.423352 7.409380 9.460631 4.996537 8.072363 40 H 7.125282 6.520968 7.561098 2.753344 5.623874 41 H 3.366996 5.156302 4.121677 3.169292 4.522484 42 H 3.386795 7.800581 4.659766 6.930335 6.062784 43 H 2.135575 7.887520 3.963366 6.556600 4.571927 44 H 2.820902 5.160778 2.697626 3.633205 2.563454 45 H 4.113560 4.604329 3.797326 2.539261 3.069975 46 H 4.259131 7.388540 6.178432 2.649117 3.061374 47 H 4.433027 8.585730 6.758504 3.890650 2.512742 48 H 3.077162 7.833796 5.640329 3.743937 2.474033 36 37 38 39 40 36 H 0.000000 37 H 2.336685 0.000000 38 H 4.726968 2.457538 0.000000 39 H 6.291647 4.957228 4.303244 0.000000 40 H 4.747251 4.297968 4.956499 2.472243 0.000000 41 H 8.219799 8.790749 10.066108 7.334601 5.456814 42 H 11.095022 12.212045 13.879214 11.573070 9.508905 43 H 9.718839 11.123373 13.085447 11.530096 9.239238 44 H 5.986380 7.000192 8.945513 8.242511 6.075992 45 H 4.835868 5.446647 7.240857 6.598921 4.560980 46 H 5.817035 6.899528 8.476191 6.381127 4.040951 47 H 5.393146 7.007600 8.908560 7.555946 5.157697 48 H 6.714363 8.125970 9.937047 8.086168 5.700481 41 42 43 44 45 41 H 0.000000 42 H 4.287847 0.000000 43 H 4.950489 2.518627 0.000000 44 H 4.474744 5.983473 4.537901 0.000000 45 H 4.538588 7.176607 6.087110 1.772046 0.000000 46 H 3.518078 6.436427 6.083126 4.762106 4.410789 47 H 4.911970 6.909869 6.006475 4.907671 4.852686 48 H 3.563797 5.172632 4.574438 4.424400 4.755949 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774570 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319503 0.0729770 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4911922153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4487366376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000237 0.000032 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003186 0.000001042 0.000000452 2 9 0.000001083 0.000001151 0.000000497 3 9 0.000000152 -0.000001206 -0.000001688 4 8 0.000004324 -0.000000889 0.000002134 5 7 -0.000001899 0.000002755 0.000002001 6 7 0.000004408 -0.000002368 -0.000002459 7 7 0.000004240 -0.000002764 -0.000000944 8 7 -0.000001697 0.000001268 -0.000002740 9 7 0.000001062 -0.000002800 -0.000001437 10 6 0.000002161 0.000001850 0.000001728 11 6 0.000000745 -0.000003979 -0.000001209 12 6 0.000001400 0.000001170 -0.000000722 13 6 -0.000004110 0.000000541 0.000001015 14 6 -0.000000090 0.000003269 0.000000001 15 6 -0.000004863 -0.000000028 -0.000001393 16 6 0.000000664 0.000004465 0.000003585 17 6 0.000001688 0.000003776 0.000000072 18 6 -0.000000399 -0.000002294 0.000001565 19 6 -0.000003089 -0.000002839 -0.000003321 20 6 -0.000001302 0.000000719 -0.000001378 21 6 -0.000000292 -0.000001230 0.000002537 22 6 -0.000001853 0.000000281 0.000000457 23 6 0.000002261 -0.000002048 -0.000000571 24 6 -0.000000768 -0.000001414 -0.000003162 25 6 0.000003862 -0.000002253 -0.000001687 26 6 0.000000327 0.000000378 -0.000001467 27 6 -0.000000361 -0.000000834 -0.000000492 28 6 -0.000003107 0.000001497 0.000001394 29 6 -0.000001234 0.000000751 -0.000000673 30 6 -0.000000108 0.000001423 0.000001058 31 6 -0.000001099 0.000003037 -0.000000520 32 1 0.000002614 -0.000002567 -0.000000783 33 1 0.000002257 0.000001202 0.000001376 34 1 -0.000000235 -0.000001801 0.000000759 35 1 -0.000000697 0.000000610 0.000002591 36 1 0.000000376 0.000001466 0.000000572 37 1 0.000001589 -0.000000485 0.000000967 38 1 0.000000272 -0.000000915 -0.000000173 39 1 -0.000000367 -0.000002420 -0.000002248 40 1 -0.000000349 -0.000001664 0.000000120 41 1 -0.000001323 -0.000000447 -0.000000379 42 1 -0.000001037 0.000000838 0.000000491 43 1 -0.000000355 0.000002023 0.000001426 44 1 0.000001407 -0.000000943 0.000002600 45 1 0.000000360 -0.000000134 -0.000000223 46 1 -0.000000857 0.000000255 0.000000076 47 1 -0.000000773 0.000002254 0.000000183 48 1 -0.000001803 0.000000301 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005840 RMS 0.000001029 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -4.62D-09 DEPred=-5.15D-09 R= 8.96D-01 Trust test= 8.96D-01 RLast= 8.00D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00215 0.00296 0.00342 0.00703 0.00880 Eigenvalues --- 0.00932 0.01105 0.01334 0.01492 0.01633 Eigenvalues --- 0.01798 0.01873 0.02037 0.02104 0.02115 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02198 Eigenvalues --- 0.02212 0.02218 0.02222 0.02234 0.02243 Eigenvalues --- 0.02252 0.02267 0.02276 0.02286 0.02366 Eigenvalues --- 0.02420 0.02463 0.02533 0.02717 0.03053 Eigenvalues --- 0.04393 0.04675 0.04966 0.05147 0.05527 Eigenvalues --- 0.05561 0.05629 0.05910 0.06082 0.06590 Eigenvalues --- 0.06948 0.08386 0.08457 0.09512 0.12674 Eigenvalues --- 0.15522 0.15648 0.15878 0.15960 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16029 0.16185 0.16825 0.17811 Eigenvalues --- 0.18786 0.19407 0.20607 0.22019 0.22199 Eigenvalues --- 0.22582 0.22938 0.23246 0.23371 0.23799 Eigenvalues --- 0.24081 0.24419 0.24702 0.24973 0.25008 Eigenvalues --- 0.25028 0.25120 0.25480 0.25886 0.26020 Eigenvalues --- 0.27391 0.27937 0.29161 0.29830 0.30329 Eigenvalues --- 0.31114 0.32812 0.34484 0.34526 0.34591 Eigenvalues --- 0.34623 0.34704 0.34831 0.35061 0.35346 Eigenvalues --- 0.35437 0.35504 0.35559 0.35571 0.35603 Eigenvalues --- 0.35608 0.35811 0.35921 0.36063 0.36472 Eigenvalues --- 0.39147 0.40230 0.40453 0.42076 0.42582 Eigenvalues --- 0.43079 0.43701 0.44896 0.45847 0.46602 Eigenvalues --- 0.46806 0.46984 0.47095 0.47589 0.47684 Eigenvalues --- 0.47826 0.48234 0.50158 0.50585 0.52218 Eigenvalues --- 0.52957 0.53472 0.54107 0.55996 0.59727 Eigenvalues --- 0.63858 0.66959 1.28190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.39578911D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.89532 0.08677 0.02274 0.00611 -0.01092 Iteration 1 RMS(Cart)= 0.00005204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00000 0.00001 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00000 0.00001 0.00001 2.54118 R5 2.65378 0.00001 0.00000 0.00002 0.00002 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00001 0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73544 0.00000 0.00000 0.00000 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49707 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 -0.00001 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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-0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-7.968227D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.927194 6.676587 2 9 0 -2.008214 10.811943 2.835813 3 9 0 2.410665 9.471265 -0.001265 4 8 0 1.072989 8.393547 4.469766 5 7 0 1.117565 11.168654 5.085025 6 7 0 2.150519 10.905408 5.917197 7 7 0 2.701997 12.548002 4.464160 8 7 0 -0.511170 7.358209 6.486011 9 7 0 3.789573 4.282752 11.979397 10 6 0 3.071525 11.757108 5.506284 11 6 0 1.466596 12.143229 4.227451 12 6 0 -0.104973 10.395877 5.144849 13 6 0 -0.064635 9.168926 4.192742 14 6 0 -1.365110 8.318974 4.371651 15 6 0 -1.373244 7.103700 3.433120 16 6 0 -1.499110 7.858941 5.799883 17 6 0 -2.209195 7.235555 8.040132 18 6 0 -0.890797 7.007262 7.765120 19 6 0 2.997869 4.745106 11.269019 20 6 0 0.109865 6.429467 8.681386 21 6 0 -0.108276 6.399153 10.064175 22 6 0 0.832905 5.844478 10.916470 23 6 0 2.017642 5.316984 10.389977 24 6 0 2.251466 5.349644 9.010930 25 6 0 1.300849 5.903143 8.167532 26 6 0 0.061722 9.652643 2.750733 27 6 0 1.187212 9.326306 1.996230 28 6 0 1.312110 9.800909 0.700749 29 6 0 0.351378 10.601385 0.105470 30 6 0 -0.777124 10.933149 0.846828 31 6 0 -0.900382 10.457877 2.141125 32 1 0 4.041897 11.814107 5.978828 33 1 0 0.798734 12.522292 3.467378 34 1 0 0.906360 7.948045 5.319925 35 1 0 -2.219932 8.956310 4.135336 36 1 0 -2.757680 7.021853 8.945341 37 1 0 -1.011478 6.826412 10.485629 38 1 0 0.658348 5.826465 11.986036 39 1 0 3.170302 4.941206 8.606041 40 1 0 1.475765 5.924819 7.098394 41 1 0 1.960890 8.706628 2.429072 42 1 0 0.483683 10.955248 -0.909672 43 1 0 -1.560757 11.556301 0.432896 44 1 0 -0.945931 11.045266 4.899826 45 1 0 -0.211023 10.061017 6.177047 46 1 0 -0.493689 6.482336 3.614210 47 1 0 -2.269521 6.501842 3.599593 48 1 0 -1.364678 7.426070 2.389531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903352 0.000000 3 F 8.727887 5.419679 0.000000 4 O 4.649594 4.244084 4.789673 0.000000 5 N 5.471360 3.867388 5.515757 2.842842 0.000000 6 N 5.991731 5.176748 6.095295 3.092826 1.352332 7 N 7.660168 5.277453 5.430581 4.462420 2.190548 8 N 2.553210 5.243411 7.422053 2.765272 4.374361 9 N 9.348971 12.643173 13.128531 8.981817 10.103844 10 C 7.267372 5.816227 5.999575 4.047476 2.083674 11 C 6.607573 3.972818 5.090452 3.778063 1.344266 12 C 4.096406 3.021106 5.802226 2.419226 1.447537 13 C 4.035583 2.884140 4.879365 1.404329 2.488509 14 C 2.848827 2.997879 5.891234 2.441211 3.846200 15 C 3.717715 3.809335 5.631903 2.953371 5.045471 16 C 1.733372 4.214869 7.179084 2.944607 4.279277 17 C 1.718069 6.317901 9.539684 4.986100 5.938792 18 C 2.539661 6.326317 8.791342 4.078922 5.341687 19 C 8.191766 11.531970 12.235223 7.952744 9.112590 20 C 3.986145 7.606778 9.483387 4.745837 6.034001 21 C 4.704416 8.679384 10.821091 6.055610 7.003054 22 C 6.078720 9.901751 11.612056 6.936526 7.901496 23 C 6.760744 10.171897 11.197787 6.738436 7.949510 24 C 6.292532 9.279745 9.911244 5.592525 7.110510 25 C 4.975510 7.967023 8.982897 4.464025 6.104184 26 C 5.264980 2.373995 3.622696 2.358613 2.976914 27 C 6.429333 3.622537 2.346877 2.646028 3.597187 28 C 7.599623 4.074953 1.344735 4.030301 4.596786 29 C 7.843140 3.614801 2.351431 4.943920 5.069990 30 C 6.923249 2.342293 3.608098 4.795641 4.648400 31 C 5.599398 1.354713 4.065252 3.684863 3.639212 32 H 8.067395 6.891061 6.626563 4.774088 3.125255 33 H 6.766844 3.347107 4.892705 4.257526 2.133253 34 H 4.128551 4.781994 5.735694 0.974171 3.236064 35 H 2.848590 2.275293 6.230495 3.357360 4.115247 36 H 2.454017 7.228611 10.618530 6.048665 6.864075 37 H 4.432429 8.683181 11.343776 6.556793 7.249443 38 H 6.777514 10.756028 12.651109 7.953375 8.739212 39 H 7.115024 9.725128 9.756238 5.781536 7.442607 40 H 4.914885 7.361500 7.991024 3.628572 5.628479 41 H 6.571804 4.511273 2.587181 2.247403 3.718448 42 H 8.877322 4.500972 2.596280 5.987315 6.031894 43 H 7.362407 2.555053 4.506447 5.765062 5.382005 44 H 4.131488 2.333031 6.145316 3.360446 2.075461 45 H 3.541383 3.867510 6.737402 2.709972 2.045609 46 H 4.208522 4.652438 5.517302 2.615183 5.169237 47 H 3.467385 4.385045 6.609674 3.938035 5.954662 48 H 4.613130 3.475262 4.914463 3.347478 5.237762 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471103 6.430107 0.000000 9 N 9.126683 11.223902 7.624443 0.000000 10 C 1.320036 1.359443 5.757247 9.913768 0.000000 11 C 2.203450 1.321396 5.648811 11.281666 2.088133 12 C 2.437906 3.601953 3.345316 9.962372 3.474727 13 C 3.300912 4.375623 2.955871 9.968030 4.273123 14 C 4.630119 5.868100 2.474429 10.036915 5.726420 15 C 5.748089 6.878304 3.182466 10.375514 6.760784 16 C 4.755471 6.435895 1.302892 8.885139 6.014367 17 C 6.081264 8.070283 2.305130 7.760289 7.399380 18 C 5.278254 7.382703 1.379638 6.862139 6.585087 19 C 8.204226 10.357550 6.482193 1.159830 9.076493 20 C 5.642610 7.870236 2.463315 5.387534 6.872879 21 C 6.527321 8.778733 3.726308 4.831196 7.719663 22 C 7.234767 9.490155 4.871025 3.508660 8.321102 23 C 7.159183 9.373968 5.079611 2.595310 8.150849 24 C 6.359866 8.525987 4.247554 3.509392 7.349193 25 C 5.550550 7.735136 2.868475 4.832156 6.669816 26 C 3.994870 4.276681 4.420965 11.309326 4.591378 27 C 4.335378 4.331810 5.188067 11.483612 4.666895 28 C 5.397608 4.862260 6.539142 12.798272 5.478633 29 C 6.091428 5.320988 7.209263 13.882956 6.156597 30 C 5.854955 5.272298 6.682164 13.748331 6.099306 31 C 4.875141 4.768884 5.351398 12.526750 5.365477 32 H 2.099249 2.151315 6.390828 9.632850 1.080819 33 H 3.231602 2.148639 6.123377 12.218413 3.147733 34 H 3.263535 5.011612 1.927966 8.129937 4.385389 35 H 5.106353 6.101947 3.316544 10.930946 6.141944 36 H 6.952846 8.968131 3.347872 7.718465 8.260108 37 H 6.892533 9.098603 4.065718 5.634860 8.110275 38 H 8.053139 10.292433 5.827890 3.491083 9.109509 39 H 6.621294 8.673974 4.887706 3.492362 7.488309 40 H 5.163021 7.232523 2.525377 5.645732 6.252749 41 H 4.127664 4.409874 4.938428 10.682859 4.473050 42 H 7.027586 6.027924 8.283994 14.885538 6.964510 43 H 6.653930 5.950264 7.440820 14.657839 6.872963 44 H 3.262301 3.969308 4.037250 10.875520 4.124860 45 H 2.521388 4.195803 2.736918 9.113747 3.755232 46 H 5.644390 6.908482 3.002448 9.651988 6.641830 47 H 6.655782 7.875248 3.486627 10.576300 7.731757 48 H 6.075099 6.861205 4.185000 11.331915 6.939160 11 12 13 14 15 11 C 0.000000 12 C 2.522833 0.000000 13 C 3.345497 1.553558 0.000000 14 C 4.760702 2.549374 1.563862 0.000000 15 C 5.838880 3.921347 2.560204 1.535512 0.000000 16 C 5.442709 2.967950 2.521246 1.506464 2.487530 17 C 7.220335 4.774730 4.810351 3.917146 4.684097 18 C 6.667126 4.355003 4.256433 3.668951 4.359849 19 C 10.327667 8.891811 8.889478 8.909647 9.277441 20 C 7.370572 5.318426 5.261465 4.931491 5.495317 21 C 8.339184 6.338264 6.492094 6.137604 6.787299 22 C 9.209712 7.409889 7.554207 7.334102 7.902738 23 C 9.212926 7.603422 7.588087 7.528294 7.942816 24 C 8.345687 6.779666 6.570097 6.589345 6.879478 25 C 7.381761 5.594427 5.322485 5.229942 5.568373 26 C 3.218290 2.512365 1.526217 2.538089 3.003646 27 C 3.604367 3.567566 2.533092 3.629282 3.682468 28 C 4.236503 4.702354 3.806421 4.779033 4.685287 29 C 4.540013 5.064171 4.350953 5.133812 5.126537 30 C 4.234051 4.383313 3.849060 4.427642 4.659286 31 C 3.577116 3.107873 2.563006 3.125079 3.625376 32 H 3.131744 4.461326 5.201028 6.635865 7.615269 33 H 1.080482 2.855212 3.537883 4.813295 5.837791 34 H 4.371148 2.654304 1.924557 2.489254 3.077263 35 H 4.873954 2.750367 2.166519 1.092136 2.154566 36 H 8.144415 5.732768 5.869380 4.953829 5.684008 37 H 8.577540 6.487432 6.781174 6.303454 7.067224 38 H 10.037451 8.262205 8.510593 8.263526 8.883191 39 H 8.599058 7.242977 6.914885 7.064654 7.216599 40 H 6.849162 5.128882 4.619510 4.608435 4.789660 41 H 3.910080 3.807466 2.725252 3.871197 3.833268 42 H 5.363530 6.108735 5.433804 6.185495 6.094460 43 H 4.889581 5.066398 4.698338 5.102191 5.372351 44 H 2.734575 1.090391 2.190275 2.808442 4.227265 45 H 3.309220 1.090326 2.180533 2.761537 4.198288 46 H 6.022000 4.220161 2.781466 2.169407 1.092018 47 H 6.795442 4.715569 3.510939 2.171636 1.092363 48 H 5.800488 4.242451 2.824753 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226558 1.365988 0.000000 19 C 7.735001 6.613740 5.702313 0.000000 20 C 3.596561 2.537523 1.474691 4.227704 0.000000 21 C 4.716947 3.034828 2.503555 3.719631 1.400218 22 C 5.972923 4.411664 3.775476 2.453565 2.420867 23 C 6.316491 5.202772 4.266840 1.435480 2.792224 24 C 5.538431 4.939292 3.764778 2.453884 2.420966 25 C 4.155801 3.756589 2.486831 3.720234 1.399824 26 C 3.866637 6.243166 5.748862 10.259926 6.750098 27 C 4.882342 7.241241 6.555622 10.500023 7.365030 28 C 6.138026 8.535055 7.909652 11.836015 8.746575 29 C 6.585715 8.991340 8.551664 12.881178 9.539893 30 C 5.874076 8.213808 7.955393 12.695059 9.080209 31 C 4.527632 6.847965 6.598194 11.452099 7.747496 32 H 6.810148 8.017996 7.115340 8.890831 7.194375 33 H 5.698026 7.609685 7.193098 11.233273 8.048785 34 H 2.454503 4.196886 3.177078 7.072832 3.773580 35 H 2.120028 4.267147 4.329055 9.790256 5.699075 36 H 3.489788 1.079772 2.208708 6.611308 2.939967 37 H 4.822874 2.753612 2.729183 4.584801 2.161080 38 H 6.859597 5.077253 4.648684 2.675221 3.403698 39 H 6.179895 5.875651 4.633384 2.675751 3.403949 40 H 3.778470 4.022913 2.686414 4.593761 2.150864 41 H 4.904339 7.144064 6.284375 9.742363 6.906749 42 H 7.650929 10.059160 9.629528 13.899911 10.611825 43 H 6.517578 8.772648 8.654716 13.586575 9.854592 44 H 3.356899 5.096200 4.951609 9.788371 6.059744 45 H 2.578867 3.930268 3.508488 8.030198 4.422989 46 H 2.771837 4.806151 4.202773 8.590986 5.103268 47 H 2.697505 4.501152 4.416781 9.468454 5.611715 48 H 3.440342 5.716537 5.412663 10.250107 6.538725 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399659 0.000000 24 C 2.789118 2.426573 1.399111 0.000000 25 C 2.414315 2.789099 2.407620 1.386129 0.000000 26 C 8.006281 9.043014 8.998979 7.905748 6.703425 27 C 8.679761 9.582241 9.339126 8.133419 7.058040 28 C 10.062961 10.965579 10.699743 9.473925 8.422918 29 C 10.818773 11.821072 11.682141 10.511819 9.379329 30 C 10.293880 11.396686 11.420321 10.344103 9.122042 31 C 8.937304 10.064512 10.148261 9.122632 7.868202 32 H 7.952089 8.385368 8.109775 7.361288 6.873373 33 H 9.046173 10.004166 10.066012 9.180865 8.133677 34 H 5.092786 5.979273 5.819181 4.710045 3.527905 35 H 6.793326 8.061456 8.385837 7.534776 6.162494 36 H 2.942599 4.261908 5.272310 5.281300 4.281140 37 H 1.084411 2.133440 3.385718 3.873292 3.401890 38 H 2.146913 1.083867 2.157465 3.408319 3.872940 39 H 3.873091 3.408432 2.156911 1.083981 2.147665 40 H 3.395591 3.872651 3.390814 2.142507 1.083569 41 H 8.240187 9.027745 8.652683 7.394230 6.420678 42 H 11.896796 12.887962 12.721051 11.531098 10.420517 43 H 11.021226 12.176200 12.283220 11.253369 9.998579 44 H 6.997038 8.149384 8.469814 7.717814 6.493640 45 H 5.341308 6.428928 6.724699 6.024266 4.851361 46 H 6.462005 7.449142 7.319553 6.159826 4.928344 47 H 6.817063 7.974576 8.117449 7.144891 5.828556 48 H 7.844314 8.946479 8.938426 7.825022 6.542908 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405803 1.385322 0.000000 29 C 2.825142 2.428872 1.384964 0.000000 30 C 2.442993 2.785981 2.380800 1.390394 0.000000 31 C 1.394872 2.378970 2.720554 2.394032 1.384298 32 H 5.561864 5.495404 6.273980 7.041801 7.094821 33 H 3.048221 3.539706 3.914551 3.897747 3.446155 34 H 3.196844 3.609076 4.993448 5.876968 5.635030 35 H 2.758251 4.039963 4.998505 5.055465 4.099253 36 H 7.296798 8.316419 9.605188 10.031082 9.209058 37 H 8.304695 9.118860 10.487639 11.129039 10.479823 38 H 10.014311 10.598340 11.982542 12.807886 12.337778 39 H 8.132990 8.176267 9.463784 10.594510 10.568393 40 H 5.899012 6.138848 7.482026 8.487373 8.321115 41 H 2.145985 1.081633 2.146035 3.402905 3.867508 42 H 3.908120 3.404802 2.147615 1.083161 2.162271 43 H 3.410091 3.868879 3.377353 2.162251 1.083392 44 H 2.751975 3.991991 4.927415 4.986570 4.058060 45 H 3.461327 4.469238 5.690116 6.121465 5.430683 46 H 3.332404 3.678512 4.770963 5.476491 5.248664 47 H 4.010337 4.743140 5.667029 5.990347 5.425997 48 H 2.668841 3.205890 3.956898 4.271348 3.876179 31 32 33 34 35 31 C 0.000000 32 H 6.402613 0.000000 33 H 2.984586 4.162574 0.000000 34 H 4.434900 5.021173 4.936319 0.000000 35 H 2.823613 7.125726 4.719612 3.491926 0.000000 36 H 7.845583 8.831769 8.538793 5.237047 5.212240 37 H 9.101133 8.409813 9.218230 5.623225 6.806103 38 H 10.990992 9.131638 10.836113 6.999975 8.928265 39 H 9.423336 7.409364 9.460605 4.996506 8.072352 40 H 7.125251 6.520903 7.561038 2.753292 5.623862 41 H 3.366997 5.156335 4.121648 3.169308 4.522494 42 H 3.386795 7.800639 4.659769 6.930354 6.062788 43 H 2.135574 7.887558 3.963384 6.556617 4.571928 44 H 2.820909 5.160794 2.697660 3.633214 2.563446 45 H 4.113560 4.604340 3.797340 2.539262 3.069963 46 H 4.259143 7.388554 6.178428 2.649132 3.061377 47 H 4.433044 8.585740 6.758512 3.890664 2.512747 48 H 3.077195 7.833836 5.640353 3.743966 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336644 0.000000 38 H 4.726947 2.457527 0.000000 39 H 6.291676 4.957231 4.303250 0.000000 40 H 4.747289 4.297977 4.956500 2.472236 0.000000 41 H 8.219801 8.790807 10.066157 7.334577 5.456773 42 H 11.095014 12.212113 13.879274 11.573047 9.508868 43 H 9.718825 11.123444 13.085507 11.530077 9.239205 44 H 5.986358 7.000302 8.945612 8.242509 6.075960 45 H 4.835849 5.446768 7.240967 6.598926 4.560950 46 H 5.817018 6.899485 8.476133 6.381088 4.040929 47 H 5.393120 7.007533 8.908479 7.555910 5.157686 48 H 6.714350 8.125955 9.937016 8.086135 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950490 2.518628 0.000000 44 H 4.474758 5.983491 4.537910 0.000000 45 H 4.538600 7.176619 6.087112 1.772042 0.000000 46 H 3.518093 6.436436 6.083133 4.762106 4.410781 47 H 4.911983 6.909879 6.006486 4.907667 4.852671 48 H 3.563818 5.172648 4.574459 4.424422 4.755958 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774568 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319503 0.0729765 0.0655435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4880660828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4456105485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000113 0.000009 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 3666 3478. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000378 0.000001481 0.000001493 2 9 0.000000229 0.000001978 0.000001330 3 9 -0.000001450 -0.000000486 -0.000000509 4 8 0.000000697 0.000000910 -0.000001847 5 7 0.000001595 -0.000001430 0.000000357 6 7 0.000000192 0.000000845 0.000002633 7 7 0.000001003 0.000000342 0.000001479 8 7 0.000000236 0.000000274 -0.000000927 9 7 0.000000729 -0.000003554 -0.000001277 10 6 0.000003029 -0.000003971 -0.000004013 11 6 0.000002222 -0.000001116 -0.000001848 12 6 0.000002392 0.000002031 0.000000224 13 6 -0.000000978 -0.000001286 0.000001886 14 6 0.000000256 0.000002661 -0.000000290 15 6 -0.000002933 0.000000695 -0.000000234 16 6 -0.000000872 0.000001113 0.000001012 17 6 0.000001199 0.000001825 0.000001364 18 6 -0.000000756 -0.000000228 0.000001169 19 6 -0.000001745 -0.000001718 -0.000002885 20 6 -0.000000596 0.000000231 -0.000001225 21 6 0.000000121 -0.000000597 0.000000832 22 6 -0.000000712 -0.000000664 0.000000188 23 6 0.000001302 -0.000002443 -0.000000639 24 6 -0.000000575 -0.000001652 -0.000001978 25 6 0.000000465 -0.000001003 -0.000001133 26 6 0.000000788 -0.000000061 -0.000000472 27 6 -0.000001421 -0.000000138 0.000000268 28 6 -0.000000864 0.000000364 -0.000001150 29 6 -0.000000956 0.000000638 0.000000637 30 6 -0.000000509 0.000001437 0.000001121 31 6 -0.000000353 0.000001466 -0.000000531 32 1 0.000002027 -0.000002630 -0.000000594 33 1 0.000001917 0.000000467 0.000000752 34 1 -0.000002059 -0.000000872 -0.000000049 35 1 0.000000121 0.000001445 0.000001143 36 1 0.000000084 0.000001419 0.000000848 37 1 0.000001203 -0.000000209 0.000000353 38 1 0.000000741 -0.000001145 -0.000000542 39 1 -0.000000835 -0.000002208 -0.000001739 40 1 -0.000000813 -0.000001196 -0.000000536 41 1 -0.000000994 -0.000000708 -0.000000196 42 1 -0.000000757 0.000000815 0.000000277 43 1 -0.000000108 0.000001898 0.000001440 44 1 0.000001629 0.000000273 0.000002091 45 1 0.000000816 0.000000074 0.000000161 46 1 -0.000001176 0.000000699 0.000000272 47 1 -0.000001373 0.000002323 0.000000708 48 1 -0.000001779 0.000001612 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004013 RMS 0.000001361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002313 RMS 0.000000448 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -9.33D-10 DEPred=-7.97D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.58D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00208 0.00296 0.00330 0.00566 0.00806 Eigenvalues --- 0.00904 0.01101 0.01305 0.01518 0.01633 Eigenvalues --- 0.01798 0.01867 0.02076 0.02102 0.02125 Eigenvalues --- 0.02156 0.02164 0.02190 0.02192 0.02203 Eigenvalues --- 0.02213 0.02219 0.02222 0.02238 0.02243 Eigenvalues --- 0.02252 0.02268 0.02276 0.02291 0.02340 Eigenvalues --- 0.02426 0.02474 0.02545 0.02993 0.03719 Eigenvalues --- 0.04397 0.04703 0.04987 0.05261 0.05535 Eigenvalues --- 0.05556 0.05639 0.05953 0.06088 0.06601 Eigenvalues --- 0.07114 0.08395 0.08496 0.09525 0.12708 Eigenvalues --- 0.15340 0.15750 0.15916 0.15975 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16016 0.16043 0.16135 0.17093 0.18068 Eigenvalues --- 0.18934 0.19474 0.20609 0.22026 0.22337 Eigenvalues --- 0.22581 0.22937 0.23336 0.23405 0.24035 Eigenvalues --- 0.24101 0.24576 0.24698 0.24976 0.24988 Eigenvalues --- 0.25019 0.25263 0.25451 0.25894 0.26124 Eigenvalues --- 0.27568 0.28161 0.29087 0.30173 0.30477 Eigenvalues --- 0.31170 0.32860 0.34501 0.34523 0.34589 Eigenvalues --- 0.34635 0.34755 0.34835 0.35060 0.35389 Eigenvalues --- 0.35416 0.35505 0.35541 0.35568 0.35586 Eigenvalues --- 0.35607 0.35836 0.35909 0.36070 0.36487 Eigenvalues --- 0.39781 0.40188 0.40456 0.42051 0.42600 Eigenvalues --- 0.43109 0.43632 0.45784 0.46091 0.46686 Eigenvalues --- 0.46806 0.46984 0.47052 0.47170 0.47746 Eigenvalues --- 0.48056 0.48243 0.49293 0.50553 0.52247 Eigenvalues --- 0.53022 0.53476 0.54096 0.56098 0.59796 Eigenvalues --- 0.63857 0.67128 1.28380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.46638491D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.97099 0.09291 -0.04690 -0.02516 0.00815 Iteration 1 RMS(Cart)= 0.00005364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00001 0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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-0.02231 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.850160D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992862 7.927264 6.676618 2 9 0 -2.008219 10.811947 2.835777 3 9 0 2.410671 9.471208 -0.001254 4 8 0 1.072980 8.393578 4.469788 5 7 0 1.117544 11.168683 5.085042 6 7 0 2.150478 10.905448 5.917246 7 7 0 2.702016 12.547981 4.464164 8 7 0 -0.511179 7.358224 6.486011 9 7 0 3.789585 4.282704 11.979353 10 6 0 3.071520 11.757092 5.506300 11 6 0 1.466613 12.143221 4.227442 12 6 0 -0.104996 10.395907 5.144847 13 6 0 -0.064648 9.168950 4.192747 14 6 0 -1.365119 8.318993 4.371658 15 6 0 -1.373241 7.103704 3.433142 16 6 0 -1.499115 7.858977 5.799897 17 6 0 -2.209182 7.235623 8.040158 18 6 0 -0.890794 7.007289 7.765129 19 6 0 2.997875 4.745067 11.268985 20 6 0 0.109870 6.429477 8.681383 21 6 0 -0.108301 6.399072 10.064167 22 6 0 0.832880 5.844384 10.916451 23 6 0 2.017650 5.316963 10.389956 24 6 0 2.251505 5.349711 9.010915 25 6 0 1.300888 5.903224 8.167527 26 6 0 0.061717 9.652644 2.750730 27 6 0 1.187210 9.326290 1.996239 28 6 0 1.312113 9.800869 0.700750 29 6 0 0.351385 10.601335 0.105450 30 6 0 -0.777119 10.933116 0.846797 31 6 0 -0.900384 10.457869 2.141102 32 1 0 4.041887 11.814084 5.978858 33 1 0 0.798770 12.522289 3.467355 34 1 0 0.906329 7.948056 5.319933 35 1 0 -2.219946 8.956317 4.135338 36 1 0 -2.757661 7.021942 8.945375 37 1 0 -1.011528 6.826267 10.485630 38 1 0 0.658297 5.826301 11.986013 39 1 0 3.170365 4.941331 8.606023 40 1 0 1.475830 5.924963 7.098395 41 1 0 1.960884 8.706619 2.429097 42 1 0 0.483694 10.955177 -0.909699 43 1 0 -1.560751 11.556260 0.432852 44 1 0 -0.945952 11.045293 4.899816 45 1 0 -0.211062 10.061048 6.177044 46 1 0 -0.493674 6.482356 3.614239 47 1 0 -2.269506 6.501834 3.599627 48 1 0 -1.364682 7.426055 2.389548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903364 0.000000 3 F 8.727882 5.419679 0.000000 4 O 4.649583 4.244089 4.789669 0.000000 5 N 5.471321 3.867409 5.515797 2.842839 0.000000 6 N 5.991676 5.176771 6.095358 3.092834 1.352335 7 N 7.660132 5.277478 5.430595 4.462382 2.190549 8 N 2.553212 5.243429 7.422030 2.765262 4.374363 9 N 9.348979 12.643201 13.128478 8.981803 10.103862 10 C 7.267322 5.816249 5.999595 4.047437 2.083676 11 C 6.607546 3.972843 5.090459 3.778028 1.344266 12 C 4.096375 3.021118 5.802242 2.419225 1.447537 13 C 4.035571 2.884142 4.879366 1.404333 2.488514 14 C 2.848832 2.997888 5.891227 2.441212 3.846202 15 C 3.717737 3.809345 5.631886 2.953372 5.045477 16 C 1.733374 4.214881 7.179072 2.944598 4.279261 17 C 1.718070 6.317916 9.539664 4.986079 5.938752 18 C 2.539666 6.326340 8.791318 4.078906 5.341675 19 C 8.191774 11.532000 12.235176 7.952732 9.112609 20 C 3.986151 7.606803 9.483354 4.745819 6.033999 21 C 4.704419 8.679446 10.821088 6.055622 7.003112 22 C 6.078724 9.901810 11.612044 6.936534 7.901553 23 C 6.760753 10.171926 11.197744 6.738423 7.949524 24 C 6.292544 9.279742 9.911169 5.592484 7.110470 25 C 4.975525 7.967014 8.982823 4.463976 6.104129 26 C 5.264977 2.373995 3.622696 2.358614 2.976938 27 C 6.429326 3.622537 2.346878 2.646025 3.597218 28 C 7.599619 4.074951 1.344737 4.030298 4.596824 29 C 7.843143 3.614800 2.351432 4.943919 5.070032 30 C 6.923256 2.342291 3.608098 4.795642 4.648437 31 C 5.599404 1.354712 4.065252 3.684866 3.639241 32 H 8.067337 6.891083 6.626588 4.774051 3.125256 33 H 6.766838 3.347140 4.892706 4.257501 2.133256 34 H 4.128525 4.781997 5.735684 0.974171 3.236082 35 H 2.848588 2.275313 6.230500 3.357364 4.115258 36 H 2.454014 7.228623 10.618510 6.048642 6.864026 37 H 4.432431 8.683276 11.343804 6.556827 7.249543 38 H 6.777513 10.756105 12.651116 7.953396 8.739299 39 H 7.115039 9.725102 9.756134 5.781477 7.442533 40 H 4.914908 7.361462 7.990920 3.628488 5.628371 41 H 6.571791 4.511273 2.587182 2.247396 3.718472 42 H 8.877326 4.500971 2.596281 5.987314 6.031938 43 H 7.362416 2.555050 4.506449 5.765063 5.382041 44 H 4.131462 2.333050 6.145336 3.360446 2.075464 45 H 3.541330 3.867517 6.737415 2.709970 2.045609 46 H 4.208547 4.652441 5.517268 2.615175 5.169231 47 H 3.467415 4.385067 6.609659 3.938031 5.954666 48 H 4.613150 3.475274 4.914456 3.347491 5.237787 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471097 6.430091 0.000000 9 N 9.126694 11.223889 7.624447 0.000000 10 C 1.320036 1.359443 5.757223 9.913754 0.000000 11 C 2.203450 1.321397 5.648804 11.281669 2.088133 12 C 2.437908 3.601954 3.345328 9.962403 3.474727 13 C 3.300925 4.375608 2.955872 9.968036 4.273108 14 C 4.630120 5.868091 2.474425 10.036913 5.726405 15 C 5.748097 6.878290 3.182443 10.375477 6.760762 16 C 4.755448 6.435872 1.302891 8.885142 6.014334 17 C 6.081201 8.070238 2.305128 7.760295 7.399320 18 C 5.278224 7.382677 1.379639 6.862141 6.585050 19 C 8.204236 10.357538 6.482198 1.159830 9.076479 20 C 5.642592 7.870213 2.463317 5.387535 6.872846 21 C 6.527362 8.778781 3.726323 4.831197 7.719702 22 C 7.234811 9.490200 4.871038 3.508661 8.321140 23 C 7.159185 9.373953 5.079616 2.595309 8.150829 24 C 6.359811 8.525901 4.247551 3.509390 7.349101 25 C 5.550478 7.735041 2.868468 4.832154 6.669711 26 C 3.994905 4.276682 4.420961 11.309320 4.591381 27 C 4.335427 4.331811 5.188051 11.483583 4.666900 28 C 5.397664 4.862277 6.539125 12.798238 5.478652 29 C 6.091486 5.321023 7.209255 13.882935 6.156630 30 C 5.855002 5.272335 6.682164 13.748329 6.099338 31 C 4.875177 4.768906 5.351403 12.526757 5.365497 32 H 2.099248 2.151315 6.390799 9.632823 1.080819 33 H 3.231604 2.148636 6.123383 12.218423 3.147732 34 H 3.263565 5.011601 1.927944 8.129935 4.385379 35 H 5.106361 6.101958 3.316542 10.930951 6.141946 36 H 6.952770 8.968079 3.347871 7.718476 8.260039 37 H 6.892614 9.098707 4.065744 5.634856 8.110367 38 H 8.053214 10.292521 5.827905 3.491088 9.109589 39 H 6.621207 8.673838 4.887698 3.492360 7.488168 40 H 5.162896 7.232363 2.525363 5.645726 6.252578 41 H 4.127709 4.409857 4.938403 10.682816 4.473039 42 H 7.027647 6.027966 8.283983 14.885512 6.964550 43 H 6.653974 5.950309 7.440823 14.657844 6.873001 44 H 3.262300 3.969324 4.037267 10.875558 4.124871 45 H 2.521384 4.195810 2.736931 9.113793 3.755238 46 H 5.644388 6.908445 3.002420 9.651938 6.641788 47 H 6.655782 7.875236 3.486593 10.576243 7.731733 48 H 6.075128 6.861209 4.184983 11.331879 6.939158 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345482 1.553559 0.000000 14 C 4.760696 2.549373 1.563861 0.000000 15 C 5.838871 3.921349 2.560206 1.535514 0.000000 16 C 5.442692 2.967940 2.521240 1.506465 2.487531 17 C 7.220303 4.774706 4.810337 3.917145 4.684100 18 C 6.667113 4.355007 4.256431 3.668950 4.359835 19 C 10.327671 8.891843 8.889485 8.909646 9.277406 20 C 7.370564 5.318441 5.261465 4.931490 5.495292 21 C 8.339242 6.338329 6.492126 6.137617 6.787273 22 C 9.209767 7.409952 7.554237 7.334113 7.902707 23 C 9.212926 7.603450 7.588093 7.528294 7.942785 24 C 8.345624 6.779651 6.570075 6.589333 6.879450 25 C 7.381687 5.594399 5.322455 5.229929 5.568350 26 C 3.218289 2.512375 1.526218 2.538088 3.003645 27 C 3.604363 3.567578 2.533092 3.629276 3.682457 28 C 4.236512 4.702368 3.806421 4.779026 4.685274 29 C 4.540041 5.064189 4.350955 5.133810 5.126528 30 C 4.234082 4.383329 3.849062 4.427644 4.659285 31 C 3.577135 3.107887 2.563008 3.125084 3.625380 32 H 3.131745 4.461327 5.201015 6.635847 7.615245 33 H 1.080481 2.855219 3.537876 4.813302 5.837796 34 H 4.371140 2.654318 1.924559 2.489235 3.077230 35 H 4.873967 2.750372 2.166522 1.092136 2.154569 36 H 8.144377 5.732738 5.869364 4.953827 5.684015 37 H 8.577651 6.487533 6.781232 6.303484 7.067205 38 H 10.037543 8.262291 8.510637 8.263542 8.883158 39 H 8.598951 7.242936 6.914845 7.064634 7.216572 40 H 6.849028 5.128811 4.619449 4.608412 4.789646 41 H 3.910062 3.807473 2.725251 3.871188 3.833253 42 H 5.363562 6.108754 5.433806 6.185492 6.094450 43 H 4.889619 5.066413 4.698339 5.102192 5.372351 44 H 2.734593 1.090390 2.190275 2.808446 4.227273 45 H 3.309227 1.090326 2.180529 2.761525 4.198278 46 H 6.021971 4.220155 2.781460 2.169408 1.092019 47 H 6.795438 4.715571 3.510939 2.171638 1.092363 48 H 5.800495 4.242465 2.824766 2.173959 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431365 0.000000 18 C 2.226559 1.365988 0.000000 19 C 7.735004 6.613746 5.702315 0.000000 20 C 3.596563 2.537527 1.474692 4.227706 0.000000 21 C 4.716957 3.034820 2.503557 3.719630 1.400220 22 C 5.972932 4.411661 3.775478 2.453565 2.420869 23 C 6.316495 5.202779 4.266844 1.435479 2.792227 24 C 5.538430 4.939308 3.764783 2.453884 2.420968 25 C 4.155799 3.756608 2.486836 3.720233 1.399826 26 C 3.866633 6.243157 5.748859 10.259922 6.750094 27 C 4.882332 7.241224 6.555606 10.499998 7.365008 28 C 6.138016 8.535040 7.909636 11.835984 8.746552 29 C 6.585712 8.991335 8.551659 12.881161 9.539882 30 C 5.874079 8.213811 7.955398 12.695060 9.080212 31 C 4.527637 6.847969 6.598202 11.452108 7.747504 32 H 6.810110 8.017925 7.115292 8.890805 7.194330 33 H 5.698026 7.609674 7.193102 11.233285 8.048791 34 H 2.454478 4.196855 3.177055 7.072831 3.773562 35 H 2.120026 4.267145 4.329058 9.790262 5.699078 36 H 3.489785 1.079772 2.208708 6.611318 2.939974 37 H 4.822896 2.753594 2.729188 4.584796 2.161084 38 H 6.859608 5.077243 4.648685 2.675224 3.403700 39 H 6.179891 5.875670 4.633389 2.675751 3.403952 40 H 3.778466 4.022941 2.686423 4.593757 2.150867 41 H 4.904323 7.144038 6.284348 9.742324 6.906714 42 H 7.650926 10.059155 9.629522 13.899890 10.611812 43 H 6.517582 8.772655 8.654726 13.586582 9.854600 44 H 3.356895 5.096184 4.951621 9.788409 6.059767 45 H 2.578844 3.930229 3.508489 8.030243 4.423010 46 H 2.771840 4.806156 4.202754 8.590939 5.103235 47 H 2.697503 4.501155 4.416756 9.468400 5.611676 48 H 3.440345 5.716541 5.412653 10.250074 6.538705 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399660 0.000000 24 C 2.789118 2.426575 1.399112 0.000000 25 C 2.414316 2.789100 2.407621 1.386128 0.000000 26 C 8.006310 9.043038 8.998976 7.905714 6.703386 27 C 8.679771 9.582245 9.339101 8.133363 7.057982 28 C 10.062970 10.965582 10.699715 9.473864 8.422857 29 C 10.818797 11.821090 11.682127 10.511771 9.379280 30 C 10.293920 11.396720 11.420323 10.344071 9.122007 31 C 8.937347 10.064551 10.148271 9.122609 7.868175 32 H 7.952117 8.385397 8.109741 7.361179 6.873253 33 H 9.046242 10.004230 10.066022 9.180816 8.133619 34 H 5.092797 5.979285 5.819176 4.710015 3.527862 35 H 6.793347 8.061475 8.385843 7.534769 6.162484 36 H 2.942579 4.261898 5.272320 5.281326 4.281169 37 H 1.084411 2.133435 3.385716 3.873291 3.401893 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873092 3.408434 2.156912 1.083982 2.147664 40 H 3.395593 3.872652 3.390812 2.142503 1.083568 41 H 8.240181 9.027733 8.652644 7.394161 6.420607 42 H 11.896819 12.887978 12.721033 11.531045 10.420464 43 H 11.021272 12.176242 12.283228 11.253343 9.998550 44 H 6.997111 8.149455 8.469849 7.717806 6.493620 45 H 5.341382 6.429001 6.724740 6.024264 4.851342 46 H 6.461967 7.449098 7.319510 6.159789 4.928314 47 H 6.817011 7.974519 8.117400 7.144856 5.828530 48 H 7.844295 8.946454 8.938398 7.824993 6.542883 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405801 1.385322 0.000000 29 C 2.825143 2.428873 1.384964 0.000000 30 C 2.442993 2.785982 2.380799 1.390394 0.000000 31 C 1.394873 2.378971 2.720552 2.394032 1.384298 32 H 5.561868 5.495412 6.274003 7.041839 7.094855 33 H 3.048222 3.539700 3.914556 3.897772 3.446189 34 H 3.196841 3.609067 4.993438 5.876962 5.635027 35 H 2.758260 4.039968 4.998510 5.055475 4.099266 36 H 7.296788 8.316401 9.605173 10.031077 9.209061 37 H 8.304753 9.118899 10.487680 11.129097 10.479897 38 H 10.014352 10.598361 11.982563 12.807924 12.337832 39 H 8.132934 8.176186 9.463696 10.594434 10.568335 40 H 5.898941 6.138756 7.481932 8.487291 8.321049 41 H 2.145984 1.081633 2.146036 3.402907 3.867509 42 H 3.908120 3.404803 2.147615 1.083161 2.162271 43 H 3.410091 3.868880 3.377353 2.162253 1.083392 44 H 2.751988 3.992006 4.927433 4.986595 4.058084 45 H 3.461333 4.469247 5.690127 6.121480 5.430695 46 H 3.332391 3.678485 4.770934 5.476469 5.248651 47 H 4.010340 4.743131 5.667020 5.990346 5.426007 48 H 2.668851 3.205891 3.956894 4.271345 3.876182 31 32 33 34 35 31 C 0.000000 32 H 6.402634 0.000000 33 H 2.984610 4.162573 0.000000 34 H 4.434899 5.021163 4.936317 0.000000 35 H 2.823628 7.125725 4.719640 3.491912 0.000000 36 H 7.845585 8.831687 8.538778 5.237016 5.212236 37 H 9.101210 8.409894 9.218353 5.623256 6.806144 38 H 10.991049 9.131710 10.836213 6.999999 8.928291 39 H 9.423289 7.409203 9.460513 4.996463 8.072336 40 H 7.125193 6.520718 7.560924 2.753210 5.623840 41 H 3.366997 5.156328 4.121630 3.169296 4.522494 42 H 3.386795 7.800684 4.659798 6.930347 6.062797 43 H 2.135572 7.887598 3.963428 6.556614 4.571941 44 H 2.820930 5.160804 2.697687 3.633224 2.563457 45 H 4.113569 4.604344 3.797352 2.539279 3.069953 46 H 4.259136 7.388508 6.178412 2.649089 3.061379 47 H 4.433057 8.585710 6.758527 3.890621 2.512753 48 H 3.077205 7.833833 5.640372 3.743946 2.474058 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726923 2.457519 0.000000 39 H 6.291709 4.957231 4.303254 0.000000 40 H 4.747331 4.297983 4.956501 2.472230 0.000000 41 H 8.219774 8.790829 10.066161 7.334483 5.456668 42 H 11.095009 12.212170 13.879310 11.572965 9.508783 43 H 9.718832 11.123526 13.085570 11.530025 9.239145 44 H 5.986334 7.000414 8.945707 8.242475 6.075900 45 H 4.835803 5.446877 7.241062 6.598901 4.560887 46 H 5.817027 6.899453 8.476086 6.381054 4.040913 47 H 5.393128 7.007481 8.908414 7.555883 5.157683 48 H 6.714356 8.125946 9.936991 8.086103 5.700441 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474768 5.983517 4.537933 0.000000 45 H 4.538605 7.176634 6.087123 1.772036 0.000000 46 H 3.518062 6.436411 6.083122 4.762106 4.410768 47 H 4.911967 6.909877 6.006498 4.907678 4.852656 48 H 3.563818 5.172643 4.574461 4.424440 4.755960 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774568 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729765 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4880201096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4455645591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000098 0.000004 0.000011 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 3666 3665. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3666 3665. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000001373 0.000001897 0.000001748 2 9 0.000000039 0.000001984 0.000002004 3 9 -0.000002555 -0.000000076 0.000000167 4 8 -0.000001308 0.000001809 -0.000002393 5 7 0.000002032 -0.000001698 0.000001316 6 7 0.000001078 -0.000003850 -0.000002239 7 7 0.000002284 -0.000003588 -0.000002053 8 7 0.000000872 -0.000000425 0.000000827 9 7 0.000000295 -0.000003696 -0.000001397 10 6 0.000000287 0.000001464 0.000001301 11 6 0.000002263 0.000001526 -0.000000376 12 6 0.000001901 0.000002505 0.000000939 13 6 0.000001978 -0.000002016 0.000001000 14 6 -0.000000086 0.000001823 -0.000000017 15 6 -0.000001632 0.000000900 0.000000317 16 6 -0.000002534 -0.000000047 -0.000000068 17 6 0.000000695 0.000000434 0.000001568 18 6 -0.000000494 0.000001135 0.000000389 19 6 -0.000000672 -0.000001469 -0.000002397 20 6 0.000000062 -0.000000313 -0.000000738 21 6 0.000000575 -0.000000319 -0.000000199 22 6 0.000000211 -0.000001159 -0.000000339 23 6 0.000000371 -0.000002353 -0.000000999 24 6 -0.000000463 -0.000001865 -0.000001028 25 6 -0.000001593 -0.000000389 -0.000000578 26 6 -0.000000128 0.000000925 0.000000129 27 6 -0.000001664 0.000000335 0.000000471 28 6 0.000000586 -0.000000269 -0.000002494 29 6 -0.000000844 0.000000623 0.000001312 30 6 -0.000000724 0.000001417 0.000001059 31 6 0.000000454 0.000000764 -0.000000149 32 1 0.000001994 -0.000002703 -0.000000766 33 1 0.000001570 -0.000000259 0.000000409 34 1 -0.000001387 -0.000000738 0.000000423 35 1 0.000000225 0.000002025 0.000000541 36 1 -0.000000028 0.000001367 0.000000950 37 1 0.000000849 0.000000088 0.000000066 38 1 0.000000967 -0.000001227 -0.000000724 39 1 -0.000001151 -0.000002123 -0.000001497 40 1 -0.000001040 -0.000000957 -0.000000994 41 1 -0.000000968 -0.000000687 -0.000000464 42 1 -0.000000700 0.000000839 0.000000101 43 1 0.000000075 0.000001868 0.000001252 44 1 0.000001194 0.000000973 0.000001316 45 1 0.000001321 0.000000119 0.000000355 46 1 -0.000001843 0.000001065 0.000000212 47 1 -0.000001899 0.000002179 0.000000932 48 1 -0.000001838 0.000002166 0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003850 RMS 0.000001373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002691 RMS 0.000000496 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.85D-10 DEPred=-3.85D-10 R= 7.41D-01 Trust test= 7.41D-01 RLast= 2.80D-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 --- 0.00185 0.00294 0.00337 0.00461 0.00797 Eigenvalues --- 0.00904 0.01103 0.01326 0.01563 0.01634 Eigenvalues --- 0.01799 0.01863 0.02072 0.02100 0.02120 Eigenvalues --- 0.02156 0.02164 0.02190 0.02192 0.02203 Eigenvalues --- 0.02215 0.02218 0.02224 0.02238 0.02243 Eigenvalues --- 0.02252 0.02269 0.02277 0.02294 0.02372 Eigenvalues --- 0.02452 0.02514 0.02558 0.02999 0.04344 Eigenvalues --- 0.04565 0.04961 0.05160 0.05436 0.05549 Eigenvalues --- 0.05629 0.05893 0.06006 0.06200 0.06610 Eigenvalues --- 0.07118 0.08402 0.08491 0.09522 0.12705 Eigenvalues --- 0.15345 0.15702 0.15903 0.15988 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16008 Eigenvalues --- 0.16016 0.16063 0.16230 0.17152 0.17902 Eigenvalues --- 0.18968 0.19480 0.20574 0.22022 0.22374 Eigenvalues --- 0.22717 0.22938 0.23353 0.23434 0.24050 Eigenvalues --- 0.24099 0.24687 0.24816 0.24943 0.24979 Eigenvalues --- 0.25039 0.25269 0.25516 0.25902 0.26319 Eigenvalues --- 0.27573 0.27965 0.29248 0.30107 0.30503 Eigenvalues --- 0.31058 0.32891 0.34465 0.34504 0.34586 Eigenvalues --- 0.34632 0.34654 0.34833 0.35061 0.35401 Eigenvalues --- 0.35475 0.35504 0.35544 0.35576 0.35609 Eigenvalues --- 0.35649 0.35844 0.35907 0.36090 0.36482 Eigenvalues --- 0.39921 0.40202 0.40641 0.42162 0.42616 Eigenvalues --- 0.43147 0.43839 0.45704 0.45917 0.46661 Eigenvalues --- 0.46773 0.47010 0.47120 0.47276 0.47706 Eigenvalues --- 0.48138 0.48243 0.49599 0.51337 0.52481 Eigenvalues --- 0.53037 0.53853 0.54401 0.56456 0.59837 Eigenvalues --- 0.64503 0.67512 1.28543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.25816413D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.65327 0.37390 -0.00972 -0.01294 -0.00451 Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 2.04322 D51 -1.06631 0.00000 0.00000 0.00000 0.00000 -1.06632 D52 -2.13122 0.00000 0.00000 0.00001 0.00000 -2.13122 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00679 0.00000 0.00001 -0.00001 -0.00001 1.00678 D55 3.10333 0.00000 0.00001 -0.00001 -0.00001 3.10333 D56 -1.08920 0.00000 0.00001 -0.00001 0.00000 -1.08921 D57 -1.13179 0.00000 0.00000 -0.00001 -0.00001 -1.13180 D58 0.96476 0.00000 0.00000 -0.00001 -0.00001 0.96475 D59 3.05541 0.00000 0.00000 -0.00001 -0.00001 3.05540 D60 3.08475 0.00000 0.00000 -0.00001 -0.00001 3.08474 D61 -1.10189 0.00000 0.00000 -0.00001 -0.00001 -1.10190 D62 0.98876 0.00000 0.00000 -0.00001 -0.00001 0.98875 D63 2.36960 0.00000 0.00000 -0.00001 0.00000 2.36960 D64 -0.78749 0.00000 0.00001 0.00000 0.00001 -0.78747 D65 -1.76473 0.00000 0.00001 -0.00001 0.00000 -1.76473 D66 1.36137 0.00000 0.00001 0.00000 0.00001 1.36138 D67 0.30957 0.00000 0.00001 -0.00001 0.00000 0.30957 D68 -2.84751 0.00000 0.00001 0.00000 0.00001 -2.84750 D69 -0.01465 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D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02231 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.730538D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.927254 6.676618 2 9 0 -2.008214 10.811953 2.835791 3 9 0 2.410666 9.471206 -0.001253 4 8 0 1.072978 8.393573 4.469788 5 7 0 1.117551 11.168676 5.085039 6 7 0 2.150482 10.905447 5.917247 7 7 0 2.702028 12.547956 4.464138 8 7 0 -0.511185 7.358214 6.486010 9 7 0 3.789590 4.282724 11.979357 10 6 0 3.071520 11.757096 5.506300 11 6 0 1.466622 12.143200 4.227423 12 6 0 -0.104989 10.395904 5.144855 13 6 0 -0.064647 9.168948 4.192753 14 6 0 -1.365120 8.318995 4.371658 15 6 0 -1.373245 7.103716 3.433132 16 6 0 -1.499122 7.858966 5.799894 17 6 0 -2.209188 7.235610 8.040157 18 6 0 -0.890799 7.007280 7.765128 19 6 0 2.997880 4.745084 11.268988 20 6 0 0.109867 6.429475 8.681382 21 6 0 -0.108308 6.399062 10.064166 22 6 0 0.832875 5.844379 10.916451 23 6 0 2.017652 5.316973 10.389957 24 6 0 2.251511 5.349730 9.010918 25 6 0 1.300892 5.903236 8.167529 26 6 0 0.061718 9.652645 2.750736 27 6 0 1.187208 9.326288 1.996242 28 6 0 1.312110 9.800868 0.700753 29 6 0 0.351383 10.601338 0.105457 30 6 0 -0.777119 10.933122 0.846807 31 6 0 -0.900382 10.457872 2.141112 32 1 0 4.041884 11.814093 5.978862 33 1 0 0.798783 12.522255 3.467326 34 1 0 0.906318 7.948043 5.319928 35 1 0 -2.219944 8.956326 4.135340 36 1 0 -2.757668 7.021928 8.945374 37 1 0 -1.011542 6.826246 10.485627 38 1 0 0.658289 5.826291 11.986012 39 1 0 3.170377 4.941361 8.606027 40 1 0 1.475836 5.924981 7.098397 41 1 0 1.960881 8.706614 2.429099 42 1 0 0.483692 10.955182 -0.909692 43 1 0 -1.560750 11.556269 0.432865 44 1 0 -0.945947 11.045291 4.899832 45 1 0 -0.211047 10.061044 6.177052 46 1 0 -0.493675 6.482369 3.614220 47 1 0 -2.269509 6.501844 3.599615 48 1 0 -1.364690 7.426079 2.389542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903364 0.000000 3 F 8.727882 5.419679 0.000000 4 O 4.649586 4.244085 4.789667 0.000000 5 N 5.471332 3.867399 5.515789 2.842837 0.000000 6 N 5.991688 5.176762 6.095358 3.092841 1.352334 7 N 7.660143 5.277462 5.430562 4.462369 2.190548 8 N 2.553210 5.243425 7.422030 2.765265 4.374371 9 N 9.348977 12.643187 13.128473 8.981798 10.103849 10 C 7.267333 5.816237 5.999597 4.047447 2.083674 11 C 6.607557 3.972826 5.090430 3.778016 1.344266 12 C 4.096385 3.021115 5.802242 2.419225 1.447535 13 C 4.035575 2.884140 4.879367 1.404331 2.488510 14 C 2.848835 2.997882 5.891223 2.441211 3.846199 15 C 3.717741 3.809335 5.631873 2.953370 5.045470 16 C 1.733374 4.214880 7.179072 2.944602 4.279273 17 C 1.718070 6.317915 9.539665 4.986083 5.938764 18 C 2.539665 6.326335 8.791319 4.078909 5.341682 19 C 8.191772 11.531985 12.235170 7.952725 9.112595 20 C 3.986149 7.606794 9.483352 4.745818 6.033999 21 C 4.704416 8.679439 10.821089 6.055624 7.003118 22 C 6.078722 9.901800 11.612044 6.936534 7.901553 23 C 6.760751 10.171914 11.197739 6.738418 7.949514 24 C 6.292543 9.279727 9.911161 5.592475 7.110452 25 C 4.975523 7.967001 8.982817 4.463968 6.104114 26 C 5.264980 2.373995 3.622695 2.358611 2.976928 27 C 6.429327 3.622536 2.346878 2.646023 3.597209 28 C 7.599620 4.074952 1.344736 4.030296 4.596816 29 C 7.843143 3.614800 2.351432 4.943916 5.070022 30 C 6.923256 2.342292 3.608099 4.795639 4.648426 31 C 5.599406 1.354712 4.065252 3.684863 3.639231 32 H 8.067349 6.891072 6.626596 4.774062 3.125253 33 H 6.766846 3.347118 4.892659 4.257479 2.133256 34 H 4.128521 4.781989 5.735683 0.974171 3.236089 35 H 2.848595 2.275304 6.230493 3.357362 4.115251 36 H 2.454014 7.228622 10.618511 6.048647 6.864039 37 H 4.432428 8.683271 11.343808 6.556832 7.249557 38 H 6.777511 10.756096 12.651117 7.953397 8.739304 39 H 7.115037 9.725085 9.756123 5.781463 7.442506 40 H 4.914907 7.361448 7.990911 3.628475 5.628350 41 H 6.571792 4.511271 2.587184 2.247394 3.718464 42 H 8.877326 4.500973 2.596280 5.987311 6.031928 43 H 7.362415 2.555051 4.506450 5.765060 5.382030 44 H 4.131465 2.333050 6.145342 3.360447 2.075463 45 H 3.541349 3.867518 6.737414 2.709969 2.045608 46 H 4.208555 4.652427 5.517245 2.615166 5.169220 47 H 3.467418 4.385059 6.609644 3.938027 5.954660 48 H 4.613151 3.475257 4.914444 3.347491 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471110 6.430095 0.000000 9 N 9.126682 11.223875 7.624446 0.000000 10 C 1.320036 1.359443 5.757237 9.913745 0.000000 11 C 2.203452 1.321396 5.648807 11.281655 2.088133 12 C 2.437904 3.601951 3.345333 9.962386 3.474723 13 C 3.300925 4.375596 2.955872 9.968026 4.273110 14 C 4.630123 5.868080 2.474426 10.036912 5.726407 15 C 5.748099 6.878269 3.182449 10.375492 6.760763 16 C 4.755463 6.435879 1.302891 8.885142 6.014349 17 C 6.081215 8.070252 2.305128 7.760294 7.399334 18 C 5.278235 7.382685 1.379640 6.862141 6.585061 19 C 8.204224 10.357525 6.482197 1.159830 9.076470 20 C 5.642596 7.870214 2.463316 5.387535 6.872852 21 C 6.527372 8.778793 3.726323 4.831196 7.719714 22 C 7.234815 9.490207 4.871038 3.508660 8.321147 23 C 7.159178 9.373943 5.079615 2.595309 8.150824 24 C 6.359796 8.525880 4.247548 3.509390 7.349089 25 C 5.550467 7.735023 2.868465 4.832155 6.669703 26 C 3.994901 4.276658 4.420961 11.309312 4.591378 27 C 4.335426 4.331782 5.188051 11.483576 4.666902 28 C 5.397663 4.862246 6.539125 12.798232 5.478653 29 C 6.091481 5.320992 7.209253 13.882927 6.156625 30 C 5.854995 5.272309 6.682162 13.748320 6.099330 31 C 4.875171 4.768885 5.351401 12.526746 5.365490 32 H 2.099246 2.151316 6.390814 9.632815 1.080819 33 H 3.231605 2.148636 6.123380 12.218407 3.147732 34 H 3.263583 5.011602 1.927942 8.129934 4.385399 35 H 5.106357 6.101944 3.316544 10.930950 6.141941 36 H 6.952785 8.968096 3.347872 7.718477 8.260054 37 H 6.892632 9.098730 4.065745 5.634856 8.110387 38 H 8.053222 10.292533 5.827906 3.491087 9.109600 39 H 6.621181 8.673804 4.887694 3.492361 7.488146 40 H 5.162878 7.232335 2.525358 5.645727 6.252564 41 H 4.127710 4.409829 4.938402 10.682809 4.473045 42 H 7.027642 6.027934 8.283982 14.885504 6.964544 43 H 6.653965 5.950284 7.440820 14.657833 6.872990 44 H 3.262294 3.969326 4.037265 10.875537 4.124865 45 H 2.521376 4.195809 2.736938 9.113772 3.755230 46 H 5.644388 6.908417 3.002430 9.651959 6.641787 47 H 6.655784 7.875218 3.486595 10.576259 7.731734 48 H 6.075125 6.861179 4.184988 11.331895 6.939154 11 12 13 14 15 11 C 0.000000 12 C 2.522833 0.000000 13 C 3.345469 1.553559 0.000000 14 C 4.760684 2.549375 1.563860 0.000000 15 C 5.838848 3.921348 2.560202 1.535514 0.000000 16 C 5.442698 2.967952 2.521244 1.506466 2.487531 17 C 7.220316 4.774713 4.810340 3.917149 4.684109 18 C 6.667118 4.355009 4.256431 3.668953 4.359845 19 C 10.327657 8.891826 8.889474 8.909645 9.277420 20 C 7.370563 5.318435 5.261460 4.931490 5.495303 21 C 8.339250 6.338326 6.492124 6.137619 6.787283 22 C 9.209771 7.409945 7.554232 7.334114 7.902719 23 C 9.212916 7.603436 7.588084 7.528294 7.942799 24 C 8.345604 6.779632 6.570063 6.589331 6.879464 25 C 7.381669 5.594383 5.322444 5.229927 5.568363 26 C 3.218264 2.512375 1.526218 2.538086 3.003635 27 C 3.604336 3.567578 2.533092 3.629273 3.682445 28 C 4.236484 4.702369 3.806422 4.779022 4.685259 29 C 4.540011 5.064189 4.350955 5.133804 5.126512 30 C 4.234056 4.383329 3.849062 4.427638 4.659269 31 C 3.577112 3.107887 2.563008 3.125079 3.625367 32 H 3.131744 4.461321 5.201017 6.635851 7.615249 33 H 1.080481 2.855219 3.537856 4.813282 5.837760 34 H 4.371138 2.654320 1.924553 2.489227 3.077222 35 H 4.873952 2.750370 2.166520 1.092136 2.154568 36 H 8.144392 5.732745 5.869367 4.953831 5.684024 37 H 8.577669 6.487537 6.781233 6.303485 7.067213 38 H 10.037552 8.262287 8.510633 8.263543 8.883170 39 H 8.598920 7.242912 6.914829 7.064632 7.216587 40 H 6.849002 5.128790 4.619435 4.608410 4.789661 41 H 3.910036 3.807473 2.725251 3.871184 3.833244 42 H 5.363533 6.108753 5.433806 6.185487 6.094434 43 H 4.889595 5.066412 4.698338 5.102186 5.372336 44 H 2.734598 1.090390 2.190277 2.808445 4.227270 45 H 3.309229 1.090326 2.180530 2.761533 4.198285 46 H 6.021942 4.220151 2.781451 2.169406 1.092020 47 H 6.795419 4.715571 3.510936 2.171637 1.092362 48 H 5.800463 4.242459 2.824761 2.173956 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613745 5.702315 0.000000 20 C 3.596563 2.537526 1.474691 4.227706 0.000000 21 C 4.716958 3.034818 2.503557 3.719630 1.400220 22 C 5.972933 4.411659 3.775477 2.453565 2.420870 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538428 4.939307 3.764781 2.453883 2.420967 25 C 4.155797 3.756607 2.486835 3.720233 1.399826 26 C 3.866635 6.243160 5.748858 10.259913 6.750090 27 C 4.882333 7.241226 6.555605 10.499990 7.365005 28 C 6.138017 8.535042 7.909636 11.835977 8.746550 29 C 6.585710 8.991335 8.551656 12.881152 9.539878 30 C 5.874078 8.213811 7.955395 12.695049 9.080206 31 C 4.527636 6.847969 6.598200 11.452097 7.747498 32 H 6.810126 8.017939 7.115305 8.890796 7.194338 33 H 5.698026 7.609684 7.193103 11.233269 8.048786 34 H 2.454474 4.196854 3.177054 7.072828 3.773561 35 H 2.120029 4.267151 4.329061 9.790259 5.699079 36 H 3.489787 1.079773 2.208709 6.611319 2.939975 37 H 4.822897 2.753590 2.729188 4.584796 2.161084 38 H 6.859610 5.077241 4.648685 2.675223 3.403700 39 H 6.179888 5.875670 4.633388 2.675751 3.403951 40 H 3.778463 4.022942 2.686422 4.593757 2.150867 41 H 4.904323 7.144039 6.284347 9.742316 6.906712 42 H 7.650924 10.059155 9.629520 13.899881 10.611808 43 H 6.517580 8.772654 8.654722 13.586571 9.854594 44 H 3.356900 5.096183 4.951615 9.788387 6.059754 45 H 2.578863 3.930242 3.508493 8.030222 4.423003 46 H 2.771843 4.806170 4.202770 8.590960 5.103253 47 H 2.697499 4.501162 4.416764 9.468414 5.611686 48 H 3.440344 5.716547 5.412661 10.250089 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399660 0.000000 24 C 2.789118 2.426575 1.399112 0.000000 25 C 2.414316 2.789100 2.407621 1.386129 0.000000 26 C 8.006308 9.043034 8.998968 7.905703 6.703376 27 C 8.679770 9.582243 9.339095 8.133353 7.057973 28 C 10.062970 10.965581 10.699709 9.473856 8.422850 29 C 10.818795 11.821086 11.682119 10.511760 9.379271 30 C 10.293916 11.396715 11.420314 10.344059 9.121997 31 C 8.937344 10.064546 10.148262 9.122597 7.868165 32 H 7.952130 8.385405 8.109737 7.361167 6.873247 33 H 9.046248 10.004232 10.066009 9.180792 8.133598 34 H 5.092799 5.979287 5.819174 4.710009 3.527854 35 H 6.793348 8.061475 8.385842 7.534766 6.162482 36 H 2.942578 4.261898 5.272322 5.281328 4.281171 37 H 1.084411 2.133435 3.385716 3.873291 3.401893 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873092 3.408434 2.156912 1.083982 2.147664 40 H 3.395593 3.872652 3.390812 2.142503 1.083569 41 H 8.240181 9.027731 8.652638 7.394151 6.420599 42 H 11.896816 12.887974 12.721025 11.531035 10.420455 43 H 11.021267 12.176235 12.283218 11.253330 9.998539 44 H 6.997101 8.149441 8.469830 7.717783 6.493600 45 H 5.341379 6.428992 6.724722 6.024240 4.851322 46 H 6.461985 7.449117 7.319530 6.159810 4.928335 47 H 6.817020 7.974530 8.117414 7.144871 5.828544 48 H 7.844305 8.946466 8.938412 7.825009 6.542898 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385322 0.000000 29 C 2.825142 2.428873 1.384964 0.000000 30 C 2.442993 2.785982 2.380800 1.390395 0.000000 31 C 1.394873 2.378971 2.720553 2.394032 1.384297 32 H 5.561868 5.495418 6.274008 7.041837 7.094850 33 H 3.048184 3.539657 3.914509 3.897724 3.446147 34 H 3.196836 3.609065 4.993436 5.876958 5.635021 35 H 2.758255 4.039962 4.998504 5.055466 4.099257 36 H 7.296790 8.316403 9.605174 10.031077 9.209060 37 H 8.304755 9.118902 10.487683 11.129097 10.479896 38 H 10.014350 10.598360 11.982563 12.807921 12.337828 39 H 8.132920 8.176173 9.463684 10.594421 10.568321 40 H 5.898929 6.138745 7.481922 8.487280 8.321037 41 H 2.145983 1.081634 2.146037 3.402907 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162254 1.083392 44 H 2.751993 3.992012 4.927441 4.986601 4.058090 45 H 3.461333 4.469246 5.690127 6.121479 5.430696 46 H 3.332374 3.678464 4.770910 5.476445 5.248630 47 H 4.010332 4.743119 5.667006 5.990331 5.425993 48 H 2.668839 3.205880 3.956879 4.271325 3.876160 31 32 33 34 35 31 C 0.000000 32 H 6.402629 0.000000 33 H 2.984574 4.162573 0.000000 34 H 4.434894 5.021187 4.936306 0.000000 35 H 2.823620 7.125720 4.719619 3.491904 0.000000 36 H 7.845585 8.831702 8.538791 5.237017 5.212242 37 H 9.101209 8.409914 9.218369 5.623261 6.806146 38 H 10.991045 9.131722 10.836221 7.000002 8.928292 39 H 9.423274 7.409181 9.460478 4.996453 8.072332 40 H 7.125180 6.520706 7.560893 2.753195 5.623838 41 H 3.366997 5.156338 4.121590 3.169294 4.522489 42 H 3.386795 7.800681 4.659752 6.930343 6.062789 43 H 2.135572 7.887589 3.963392 6.556607 4.571932 44 H 2.820935 5.160797 2.697699 3.633223 2.563452 45 H 4.113571 4.604333 3.797358 2.539280 3.069960 46 H 4.259118 7.388512 6.178369 2.649079 3.061378 47 H 4.433047 8.585714 6.758496 3.890610 2.512756 48 H 3.077186 7.833833 5.640323 3.743940 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336585 0.000000 38 H 4.726922 2.457519 0.000000 39 H 6.291712 4.957230 4.303253 0.000000 40 H 4.747334 4.297982 4.956501 2.472231 0.000000 41 H 8.219776 8.790832 10.066161 7.334470 5.456656 42 H 11.095009 12.212171 13.879307 11.572951 9.508772 43 H 9.718830 11.123523 13.085564 11.530010 9.239133 44 H 5.986333 7.000410 8.945696 8.242449 6.075878 45 H 4.835815 5.446882 7.241057 6.598871 4.560863 46 H 5.817043 6.899468 8.476105 6.381075 4.040934 47 H 5.393137 7.007487 8.908424 7.555900 5.157698 48 H 6.714363 8.125953 9.937002 8.086121 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474772 5.983524 4.537937 0.000000 45 H 4.538602 7.176634 6.087124 1.772035 0.000000 46 H 3.518043 6.436387 6.083102 4.762101 4.410771 47 H 4.911956 6.909861 6.006485 4.907677 4.852664 48 H 3.563812 5.172622 4.574439 4.424432 4.755961 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774568 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729767 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4892706607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4468150183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000002 -0.000006 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 3004 2533. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2709 2644. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000908 0.000001684 0.000001291 2 9 0.000000113 0.000002047 0.000001609 3 9 -0.000002247 -0.000000221 -0.000000127 4 8 -0.000001165 0.000000865 -0.000000691 5 7 0.000001891 -0.000001564 0.000000408 6 7 0.000000464 -0.000000723 -0.000000456 7 7 0.000001608 -0.000000923 0.000000503 8 7 0.000000722 -0.000000115 0.000000371 9 7 -0.000000002 -0.000003327 -0.000001806 10 6 0.000002829 -0.000001969 -0.000001286 11 6 0.000002354 0.000000010 -0.000000371 12 6 0.000001124 0.000001224 0.000000590 13 6 0.000001131 -0.000000926 0.000000307 14 6 -0.000000595 0.000000996 0.000000534 15 6 -0.000001416 0.000000961 0.000000365 16 6 -0.000001851 0.000001447 0.000000241 17 6 0.000000411 0.000001097 0.000001088 18 6 -0.000000382 0.000000614 0.000000278 19 6 -0.000000188 -0.000002149 -0.000001742 20 6 0.000000192 -0.000000477 -0.000000401 21 6 0.000000587 -0.000000354 -0.000000131 22 6 0.000000318 -0.000001079 -0.000000545 23 6 0.000000004 -0.000001982 -0.000001245 24 6 -0.000000404 -0.000001880 -0.000001041 25 6 -0.000001207 -0.000000688 -0.000000609 26 6 -0.000000515 0.000000690 0.000000129 27 6 -0.000001235 0.000000221 0.000000140 28 6 -0.000000031 -0.000000045 -0.000001411 29 6 -0.000000770 0.000000682 0.000000918 30 6 -0.000000549 0.000001465 0.000000744 31 6 0.000000281 0.000000943 0.000000318 32 1 0.000002141 -0.000002453 -0.000000871 33 1 0.000001576 -0.000000234 0.000000397 34 1 -0.000000533 -0.000000664 0.000000135 35 1 -0.000000038 0.000001829 0.000000935 36 1 0.000000183 0.000001417 0.000000860 37 1 0.000000832 0.000000100 0.000000146 38 1 0.000000894 -0.000001219 -0.000000633 39 1 -0.000001105 -0.000002187 -0.000001573 40 1 -0.000000996 -0.000000949 -0.000000956 41 1 -0.000001033 -0.000000588 -0.000000618 42 1 -0.000000880 0.000000860 0.000000208 43 1 0.000000035 0.000001892 0.000001125 44 1 0.000001162 0.000000984 0.000001025 45 1 0.000001373 0.000000012 0.000000362 46 1 -0.000002098 0.000000938 0.000000042 47 1 -0.000002002 0.000001962 0.000000806 48 1 -0.000001889 0.000001780 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001124 RMS 0.000000196 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= -9.32D-11 DEPred=-1.73D-10 R= 5.39D-01 Trust test= 5.39D-01 RLast= 8.94D-05 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 --- 0.00189 0.00290 0.00334 0.00602 0.00832 Eigenvalues --- 0.00907 0.01086 0.01329 0.01529 0.01635 Eigenvalues --- 0.01799 0.01865 0.02035 0.02102 0.02111 Eigenvalues --- 0.02156 0.02163 0.02190 0.02193 0.02203 Eigenvalues --- 0.02215 0.02218 0.02224 0.02239 0.02243 Eigenvalues --- 0.02253 0.02269 0.02277 0.02294 0.02379 Eigenvalues --- 0.02427 0.02499 0.02567 0.03063 0.04345 Eigenvalues --- 0.04722 0.04973 0.05215 0.05439 0.05555 Eigenvalues --- 0.05631 0.05934 0.06119 0.06603 0.07093 Eigenvalues --- 0.07266 0.08399 0.08506 0.09507 0.12718 Eigenvalues --- 0.15408 0.15661 0.15850 0.15961 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16020 0.16040 0.16221 0.17117 0.17997 Eigenvalues --- 0.19027 0.19662 0.20559 0.22009 0.22200 Eigenvalues --- 0.22710 0.22944 0.23308 0.23394 0.23920 Eigenvalues --- 0.24138 0.24680 0.24705 0.24877 0.24982 Eigenvalues --- 0.25027 0.25109 0.25515 0.25909 0.26383 Eigenvalues --- 0.27316 0.28019 0.29219 0.30060 0.30393 Eigenvalues --- 0.31408 0.32901 0.34412 0.34550 0.34597 Eigenvalues --- 0.34645 0.34750 0.34862 0.35060 0.35387 Eigenvalues --- 0.35447 0.35504 0.35558 0.35581 0.35610 Eigenvalues --- 0.35619 0.35843 0.35907 0.36084 0.36478 Eigenvalues --- 0.39587 0.40189 0.40822 0.42107 0.42597 Eigenvalues --- 0.43095 0.43914 0.45377 0.45853 0.46713 Eigenvalues --- 0.46772 0.47007 0.47124 0.47286 0.47673 Eigenvalues --- 0.47870 0.48242 0.49800 0.50947 0.52381 Eigenvalues --- 0.53047 0.53685 0.54063 0.56156 0.59734 Eigenvalues --- 0.64318 0.67325 1.28368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.08662549D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.92286 0.03358 -0.04663 0.07232 0.01788 Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90090 0.00000 0.00000 0.00000 0.00000 1.90090 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93121 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92943 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24717 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 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-1.06632 0.00000 0.00000 0.00000 0.00000 -1.06632 D52 -2.13122 0.00000 0.00000 0.00000 0.00000 -2.13122 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00678 0.00000 0.00000 0.00000 0.00000 1.00678 D55 3.10333 0.00000 0.00000 0.00000 0.00000 3.10333 D56 -1.08921 0.00000 0.00000 0.00000 0.00000 -1.08921 D57 -1.13180 0.00000 0.00000 0.00000 0.00000 -1.13180 D58 0.96475 0.00000 0.00000 0.00000 0.00000 0.96475 D59 3.05540 0.00000 0.00000 0.00000 0.00000 3.05540 D60 3.08474 0.00000 0.00000 0.00000 -0.00001 3.08473 D61 -1.10190 0.00000 0.00000 0.00000 0.00000 -1.10190 D62 0.98875 0.00000 0.00000 0.00000 0.00000 0.98874 D63 2.36960 0.00000 0.00001 -0.00003 -0.00003 2.36957 D64 -0.78747 0.00000 0.00001 -0.00002 -0.00002 -0.78749 D65 -1.76473 0.00000 0.00001 -0.00003 -0.00003 -1.76476 D66 1.36138 0.00000 0.00001 -0.00002 -0.00001 1.36137 D67 0.30957 0.00000 0.00001 -0.00003 -0.00003 0.30955 D68 -2.84750 0.00000 0.00001 -0.00002 -0.00001 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10435 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83203 0.00000 -0.00001 0.00001 0.00000 2.83203 D74 -0.30740 0.00000 -0.00001 0.00001 0.00000 -0.30740 D75 -0.32080 0.00000 -0.00002 0.00002 0.00000 -0.32080 D76 2.82295 0.00000 -0.00002 0.00002 0.00000 2.82295 D77 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11167 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13609 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13179 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.370291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992856 7.927283 6.676624 2 9 0 -2.008216 10.811943 2.835794 3 9 0 2.410668 9.471222 -0.001257 4 8 0 1.072984 8.393573 4.469788 5 7 0 1.117546 11.168674 5.085038 6 7 0 2.150477 10.905446 5.917245 7 7 0 2.702010 12.547977 4.464157 8 7 0 -0.511185 7.358201 6.486004 9 7 0 3.789579 4.282703 11.979354 10 6 0 3.071509 11.757108 5.506309 11 6 0 1.466611 12.143209 4.227432 12 6 0 -0.104991 10.395898 5.144852 13 6 0 -0.064642 9.168941 4.192749 14 6 0 -1.365113 8.318984 4.371652 15 6 0 -1.373230 7.103702 3.433129 16 6 0 -1.499119 7.858961 5.799890 17 6 0 -2.209178 7.235642 8.040166 18 6 0 -0.890796 7.007288 7.765129 19 6 0 2.997873 4.745070 11.268985 20 6 0 0.109868 6.429478 8.681382 21 6 0 -0.108298 6.399084 10.064168 22 6 0 0.832883 5.844396 10.916452 23 6 0 2.017648 5.316964 10.389955 24 6 0 2.251497 5.349702 9.010913 25 6 0 1.300880 5.903215 8.167525 26 6 0 0.061721 9.652642 2.750733 27 6 0 1.187212 9.326293 1.996238 28 6 0 1.312111 9.800876 0.700749 29 6 0 0.351379 10.601342 0.105456 30 6 0 -0.777125 10.933118 0.846807 31 6 0 -0.900384 10.457866 2.141110 32 1 0 4.041870 11.814108 5.978876 33 1 0 0.798769 12.522263 3.467337 34 1 0 0.906322 7.948036 5.319925 35 1 0 -2.219937 8.956313 4.135327 36 1 0 -2.757658 7.021978 8.945387 37 1 0 -1.011521 6.826288 10.485630 38 1 0 0.658305 5.826322 11.986014 39 1 0 3.170353 4.941314 8.606020 40 1 0 1.475816 5.924944 7.098392 41 1 0 1.960888 8.706622 2.429094 42 1 0 0.483687 10.955189 -0.909692 43 1 0 -1.560758 11.556263 0.432867 44 1 0 -0.945953 11.045281 4.899833 45 1 0 -0.211046 10.061034 6.177048 46 1 0 -0.493657 6.482361 3.614221 47 1 0 -2.269491 6.501827 3.599613 48 1 0 -1.364674 7.426066 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903342 0.000000 3 F 8.727882 5.419680 0.000000 4 O 4.649582 4.244084 4.789673 0.000000 5 N 5.471304 3.867395 5.515787 2.842833 0.000000 6 N 5.991660 5.176756 6.095356 3.092835 1.352333 7 N 7.660113 5.277462 5.430582 4.462379 2.190548 8 N 2.553210 5.243421 7.422037 2.765269 4.374376 9 N 9.348974 12.643184 13.128487 8.981799 10.103858 10 C 7.267305 5.816235 5.999606 4.047448 2.083673 11 C 6.607528 3.972826 5.090439 3.778021 1.344267 12 C 4.096358 3.021110 5.802241 2.419223 1.447534 13 C 4.035565 2.884140 4.879367 1.404329 2.488509 14 C 2.848837 2.997880 5.891224 2.441212 3.846199 15 C 3.717759 3.809340 5.631878 2.953370 5.045469 16 C 1.733373 4.214872 7.179076 2.944605 4.279269 17 C 1.718069 6.317896 9.539669 4.986080 5.938738 18 C 2.539663 6.326324 8.791325 4.078908 5.341671 19 C 8.191769 11.531981 12.235182 7.952726 9.112602 20 C 3.986147 7.606785 9.483360 4.745818 6.033994 21 C 4.704415 8.679424 10.821090 6.055617 7.003100 22 C 6.078720 9.901788 11.612048 6.936529 7.901541 23 C 6.760749 10.171908 11.197750 6.738418 7.949517 24 C 6.292540 9.279727 9.911180 5.592482 7.110469 25 C 4.975520 7.967000 8.982835 4.463976 6.104129 26 C 5.264972 2.373995 3.622695 2.358614 2.976927 27 C 6.429325 3.622536 2.346878 2.646028 3.597208 28 C 7.599617 4.074954 1.344735 4.030302 4.596816 29 C 7.843134 3.614801 2.351431 4.943920 5.070021 30 C 6.923242 2.342293 3.608099 4.795642 4.648426 31 C 5.599391 1.354713 4.065252 3.684865 3.639231 32 H 8.067319 6.891069 6.626607 4.774064 3.125253 33 H 6.766816 3.347119 4.892669 4.257486 2.133256 34 H 4.128517 4.781987 5.735689 0.974172 3.236092 35 H 2.848596 2.275297 6.230487 3.357360 4.115250 36 H 2.454013 7.228598 10.618514 6.048643 6.864007 37 H 4.432426 8.683250 11.343803 6.556821 7.249526 38 H 6.777509 10.756081 12.651117 7.953389 8.739285 39 H 7.115035 9.725090 9.756147 5.781476 7.442536 40 H 4.914903 7.361452 7.990936 3.628493 5.628379 41 H 6.571793 4.511271 2.587184 2.247400 3.718463 42 H 8.877317 4.500974 2.596279 5.987315 6.031926 43 H 7.362399 2.555052 4.506449 5.765062 5.382029 44 H 4.131430 2.333046 6.145343 3.360446 2.075465 45 H 3.541318 3.867514 6.737412 2.709963 2.045607 46 H 4.208575 4.652431 5.517253 2.615165 5.169216 47 H 3.467446 4.385064 6.609649 3.938026 5.954659 48 H 4.613165 3.475263 4.914447 3.347490 5.237771 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471116 6.430106 0.000000 9 N 9.126695 11.223892 7.624445 0.000000 10 C 1.320036 1.359443 5.757245 9.913761 0.000000 11 C 2.203451 1.321396 5.648816 11.281668 2.088133 12 C 2.437902 3.601950 3.345337 9.962392 3.474722 13 C 3.300922 4.375604 2.955875 9.968027 4.273112 14 C 4.630121 5.868086 2.474425 10.036909 5.726409 15 C 5.748095 6.878279 3.182441 10.375480 6.760766 16 C 4.755460 6.435879 1.302892 8.885141 6.014348 17 C 6.081188 8.070224 2.305129 7.760292 7.399306 18 C 5.278224 7.382676 1.379640 6.862140 6.585052 19 C 8.204232 10.357537 6.482195 1.159830 9.076482 20 C 5.642591 7.870211 2.463315 5.387535 6.872849 21 C 6.527352 8.778772 3.726323 4.831195 7.719693 22 C 7.234802 9.490192 4.871037 3.508660 8.321133 23 C 7.159183 9.373952 5.079614 2.595309 8.150832 24 C 6.359818 8.525908 4.247546 3.509391 7.349117 25 C 5.550486 7.735048 2.868463 4.832155 6.669727 26 C 3.994899 4.276671 4.420964 11.309316 4.591383 27 C 4.335425 4.331800 5.188057 11.483585 4.666909 28 C 5.397663 4.862265 6.539131 12.798242 5.478661 29 C 6.091479 5.321008 7.209255 13.882934 6.156631 30 C 5.854994 5.272321 6.682162 13.748324 6.099336 31 C 4.875169 4.768895 5.351401 12.526748 5.365494 32 H 2.099246 2.151316 6.390821 9.632832 1.080819 33 H 3.231604 2.148637 6.123387 12.218418 3.147732 34 H 3.263585 5.011615 1.927945 8.129935 4.385407 35 H 5.106355 6.101946 3.316545 10.930950 6.141941 36 H 6.952752 8.968058 3.347873 7.718478 8.260018 37 H 6.892598 9.098691 4.065744 5.634856 8.110348 38 H 8.053200 10.292508 5.827905 3.491086 9.109574 39 H 6.621218 8.673851 4.887692 3.492362 7.488192 40 H 5.162914 7.232380 2.525355 5.645728 6.252607 41 H 4.127708 4.409848 4.938411 10.682820 4.473053 42 H 7.027640 6.027950 8.283984 14.885513 6.964550 43 H 6.653964 5.950293 7.440820 14.657836 6.872994 44 H 3.262293 3.969325 4.037266 10.875539 4.124865 45 H 2.521373 4.195805 2.736941 9.113774 3.755226 46 H 5.644382 6.908428 3.002422 9.651945 6.641788 47 H 6.655779 7.875226 3.486584 10.576242 7.731736 48 H 6.075120 6.861191 4.184981 11.331884 6.939157 11 12 13 14 15 11 C 0.000000 12 C 2.522833 0.000000 13 C 3.345476 1.553560 0.000000 14 C 4.760689 2.549376 1.563860 0.000000 15 C 5.838856 3.921349 2.560202 1.535514 0.000000 16 C 5.442698 2.967948 2.521244 1.506466 2.487533 17 C 7.220290 4.774690 4.810332 3.917150 4.684122 18 C 6.667110 4.354999 4.256427 3.668952 4.359846 19 C 10.327666 8.891829 8.889474 8.909641 9.277409 20 C 7.370560 5.318430 5.261458 4.931488 5.495299 21 C 8.339232 6.338312 6.492116 6.137616 6.787283 22 C 9.209758 7.409935 7.554226 7.334111 7.902715 23 C 9.212923 7.603437 7.588084 7.528291 7.942789 24 C 8.345626 6.779643 6.570068 6.589328 6.879450 25 C 7.381689 5.594392 5.322449 5.229925 5.568351 26 C 3.218272 2.512375 1.526219 2.538085 3.003638 27 C 3.604345 3.567578 2.533093 3.629274 3.682449 28 C 4.236494 4.702370 3.806423 4.779024 4.685265 29 C 4.540019 5.064187 4.350955 5.133803 5.126516 30 C 4.234063 4.383327 3.849062 4.427636 4.659274 31 C 3.577119 3.107886 2.563009 3.125077 3.625370 32 H 3.131745 4.461320 5.201019 6.635852 7.615251 33 H 1.080481 2.855218 3.537863 4.813287 5.837770 34 H 4.371148 2.654323 1.924553 2.489225 3.077215 35 H 4.873954 2.750371 2.166518 1.092135 2.154567 36 H 8.144358 5.732717 5.869357 4.953833 5.684040 37 H 8.577636 6.487513 6.781220 6.303483 7.067217 38 H 10.037531 8.262272 8.510625 8.263540 8.883168 39 H 8.598957 7.242931 6.914838 7.064629 7.216569 40 H 6.849038 5.128811 4.619447 4.608407 4.789643 41 H 3.910046 3.807473 2.725251 3.871186 3.833246 42 H 5.363540 6.108752 5.433806 6.185486 6.094439 43 H 4.889600 5.066410 4.698339 5.102184 5.372341 44 H 2.734599 1.090390 2.190280 2.808445 4.227272 45 H 3.309228 1.090326 2.180529 2.761533 4.198282 46 H 6.021949 4.220149 2.781449 2.169406 1.092020 47 H 6.795425 4.715571 3.510936 2.171636 1.092362 48 H 5.800471 4.242458 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735002 6.613743 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716958 3.034817 2.503556 3.719629 1.400220 22 C 5.972932 4.411658 3.775477 2.453564 2.420869 23 C 6.316494 5.202777 4.266843 1.435479 2.792227 24 C 5.538427 4.939306 3.764781 2.453883 2.420967 25 C 4.155796 3.756606 2.486834 3.720233 1.399825 26 C 3.866635 6.243154 5.748857 10.259915 6.750089 27 C 4.882336 7.241226 6.555609 10.499997 7.365010 28 C 6.138020 8.535042 7.909639 11.835986 8.746555 29 C 6.585709 8.991329 8.551655 12.881157 9.539879 30 C 5.874074 8.213800 7.955391 12.695051 9.080204 31 C 4.527632 6.847958 6.598194 11.452097 7.747495 32 H 6.810124 8.017910 7.115294 8.890808 7.194333 33 H 5.698025 7.609657 7.193094 11.233277 8.048782 34 H 2.454475 4.196851 3.177053 7.072828 3.773560 35 H 2.120030 4.267152 4.329062 9.790259 5.699079 36 H 3.489788 1.079773 2.208710 6.611320 2.939976 37 H 4.822896 2.753588 2.729187 4.584796 2.161083 38 H 6.859609 5.077240 4.648684 2.675223 3.403700 39 H 6.179887 5.875669 4.633387 2.675751 3.403951 40 H 3.778462 4.022940 2.686421 4.593757 2.150867 41 H 4.904329 7.144044 6.284354 9.742325 6.906719 42 H 7.650923 10.059150 9.629519 13.899887 10.611809 43 H 6.517575 8.772640 8.654715 13.586571 9.854589 44 H 3.356893 5.096154 4.951601 9.788387 6.059746 45 H 2.578858 3.930214 3.508479 8.030222 4.422994 46 H 2.771845 4.806186 4.202773 8.590947 5.103250 47 H 2.697499 4.501181 4.416766 9.468399 5.611681 48 H 3.440343 5.716557 5.412661 10.250078 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399112 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006302 9.043030 8.998970 7.905711 6.703384 27 C 8.679769 9.582243 9.339102 8.133367 7.057987 28 C 10.062969 10.965582 10.699717 9.473870 8.422864 29 C 10.818789 11.821083 11.682123 10.511771 9.379281 30 C 10.293907 11.396709 11.420315 10.344067 9.122003 31 C 8.937334 10.064539 10.148261 9.122603 7.868169 32 H 7.952106 8.385387 8.109745 7.361197 6.873272 33 H 9.046230 10.004219 10.066014 9.180811 8.133615 34 H 5.092794 5.979282 5.819175 4.710014 3.527861 35 H 6.793349 8.061476 8.385842 7.534766 6.162481 36 H 2.942580 4.261899 5.272323 5.281329 4.281172 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240183 9.027734 8.652647 7.394167 6.420615 42 H 11.896811 12.887972 12.721030 11.531046 10.420466 43 H 11.021257 12.176227 12.283218 11.253336 9.998544 44 H 6.997083 8.149428 8.469828 7.717790 6.493606 45 H 5.341361 6.428980 6.724720 6.024248 4.851328 46 H 6.461984 7.449113 7.319519 6.159795 4.928321 47 H 6.817021 7.974527 8.117401 7.144851 5.828525 48 H 7.844303 8.946462 8.938404 7.824997 6.542887 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561873 5.495426 6.274018 7.041845 7.094856 33 H 3.048194 3.539668 3.914521 3.897735 3.446157 34 H 3.196838 3.609070 4.993442 5.876961 5.635023 35 H 2.758249 4.039957 4.998497 5.055457 4.099248 36 H 7.296782 8.316402 9.605174 10.031069 9.209046 37 H 8.304743 9.118894 10.487675 11.129085 10.479881 38 H 10.014342 10.598357 11.982560 12.807914 12.337818 39 H 8.132933 8.176192 9.463705 10.594438 10.568334 40 H 5.898944 6.138766 7.481944 8.487297 8.321049 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751995 3.992014 4.927444 4.986602 4.058090 45 H 3.461332 4.469245 5.690127 6.121477 5.430695 46 H 3.332377 3.678470 4.770918 5.476451 5.248635 47 H 4.010334 4.743123 5.667011 5.990335 5.425997 48 H 2.668840 3.205881 3.956882 4.271329 3.876165 31 32 33 34 35 31 C 0.000000 32 H 6.402633 0.000000 33 H 2.984583 4.162574 0.000000 34 H 4.434894 5.021194 4.936315 0.000000 35 H 2.823611 7.125720 4.719619 3.491902 0.000000 36 H 7.845570 8.831664 8.538756 5.237014 5.212243 37 H 9.101193 8.409872 9.218337 5.623251 6.806146 38 H 10.991034 9.131692 10.836200 6.999995 8.928292 39 H 9.423285 7.409232 9.460511 4.996463 8.072331 40 H 7.125191 6.520752 7.560925 2.753212 5.623836 41 H 3.366997 5.156347 4.121600 3.169300 4.522485 42 H 3.386794 7.800690 4.659761 6.930346 6.062780 43 H 2.135572 7.887594 3.963399 6.556609 4.571922 44 H 2.820936 5.160795 2.697698 3.633225 2.563453 45 H 4.113570 4.604328 3.797356 2.539278 3.069963 46 H 4.259122 7.388512 6.178378 2.649069 3.061377 47 H 4.433049 8.585715 6.758504 3.890601 2.512757 48 H 3.077189 7.833835 5.640334 3.743933 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336587 0.000000 38 H 4.726924 2.457520 0.000000 39 H 6.291713 4.957230 4.303253 0.000000 40 H 4.747334 4.297982 4.956501 2.472231 0.000000 41 H 8.219780 8.790827 10.066160 7.334492 5.456681 42 H 11.095001 12.212159 13.879301 11.572970 9.508790 43 H 9.718813 11.123506 13.085553 11.530022 9.239143 44 H 5.986297 7.000381 8.945677 8.242464 6.075893 45 H 4.835783 5.446854 7.241039 6.598887 4.560880 46 H 5.817063 6.899473 8.476103 6.381054 4.040913 47 H 5.393160 7.007496 8.908424 7.555873 5.157671 48 H 6.714375 8.125954 9.936999 8.086105 5.700442 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474774 5.983524 4.537937 0.000000 45 H 4.538601 7.176632 6.087122 1.772035 0.000000 46 H 3.518046 6.436395 6.083108 4.762101 4.410765 47 H 4.911959 6.909866 6.006489 4.907678 4.852662 48 H 3.563811 5.172628 4.574445 4.424434 4.755958 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319502 0.0729766 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 3126.4895468795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4470912498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000009 0.000008 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3634 3540. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3660 3600. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000040 0.000001809 0.000001000 2 9 0.000000350 0.000001886 0.000001108 3 9 -0.000001634 -0.000000459 -0.000000584 4 8 -0.000000750 -0.000000042 -0.000000550 5 7 0.000001861 -0.000000665 -0.000000140 6 7 0.000001022 -0.000000579 -0.000000117 7 7 0.000002376 -0.000001575 -0.000000519 8 7 -0.000000146 0.000000378 0.000000657 9 7 -0.000000081 -0.000003079 -0.000001950 10 6 0.000002290 -0.000001804 -0.000000619 11 6 0.000001565 -0.000000254 0.000000459 12 6 0.000000815 0.000000368 0.000000597 13 6 -0.000000021 0.000000416 0.000000072 14 6 -0.000000624 0.000001032 0.000000569 15 6 -0.000001426 0.000001383 0.000000444 16 6 -0.000000332 0.000001371 0.000000738 17 6 0.000000301 0.000001009 0.000000788 18 6 0.000000192 0.000000513 -0.000000306 19 6 -0.000000147 -0.000002515 -0.000001608 20 6 0.000000024 -0.000000465 -0.000000257 21 6 0.000000468 -0.000000453 -0.000000203 22 6 0.000000554 -0.000001282 -0.000000623 23 6 -0.000000088 -0.000001746 -0.000001228 24 6 -0.000000451 -0.000001669 -0.000000967 25 6 -0.000000873 -0.000000899 -0.000000725 26 6 -0.000000426 0.000000431 0.000000364 27 6 -0.000001119 -0.000000008 0.000000091 28 6 -0.000000746 0.000000065 -0.000000379 29 6 -0.000000798 0.000000769 0.000000345 30 6 -0.000000453 0.000001400 0.000001019 31 6 0.000000167 0.000001255 0.000000830 32 1 0.000002266 -0.000002346 -0.000000939 33 1 0.000001681 -0.000000105 0.000000359 34 1 -0.000000391 -0.000000427 -0.000000332 35 1 -0.000000245 0.000001768 0.000001052 36 1 0.000000325 0.000001338 0.000000923 37 1 0.000000788 0.000000022 0.000000224 38 1 0.000000819 -0.000001262 -0.000000544 39 1 -0.000000999 -0.000002118 -0.000001608 40 1 -0.000000956 -0.000000855 -0.000000811 41 1 -0.000000982 -0.000000636 -0.000000606 42 1 -0.000000962 0.000000878 0.000000265 43 1 0.000000000 0.000001936 0.000001122 44 1 0.000001456 0.000000957 0.000000926 45 1 0.000001339 0.000000127 0.000000431 46 1 -0.000002059 0.000000775 -0.000000008 47 1 -0.000002031 0.000001838 0.000000715 48 1 -0.000001880 0.000001519 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003079 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000965 RMS 0.000000203 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= 8.69D-11 DEPred=-3.37D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00130 0.00279 0.00331 0.00542 0.00810 Eigenvalues --- 0.00905 0.01208 0.01392 0.01629 0.01706 Eigenvalues --- 0.01802 0.01857 0.01992 0.02104 0.02111 Eigenvalues --- 0.02156 0.02167 0.02190 0.02200 0.02205 Eigenvalues --- 0.02216 0.02225 0.02229 0.02241 0.02248 Eigenvalues --- 0.02253 0.02270 0.02279 0.02291 0.02424 Eigenvalues --- 0.02490 0.02501 0.02885 0.03248 0.04290 Eigenvalues --- 0.04609 0.05170 0.05299 0.05553 0.05625 Eigenvalues --- 0.05749 0.05951 0.06550 0.06660 0.07179 Eigenvalues --- 0.08168 0.08410 0.08800 0.09467 0.12718 Eigenvalues --- 0.14202 0.15653 0.15756 0.15944 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16018 0.16053 0.16224 0.17261 0.18373 Eigenvalues --- 0.19057 0.19471 0.20479 0.21638 0.22050 Eigenvalues --- 0.22694 0.22953 0.23375 0.23658 0.23822 Eigenvalues --- 0.24200 0.24684 0.24714 0.24979 0.24993 Eigenvalues --- 0.25044 0.25194 0.25793 0.25925 0.26416 Eigenvalues --- 0.27715 0.28196 0.29299 0.30167 0.30687 Eigenvalues --- 0.31434 0.32932 0.34390 0.34550 0.34597 Eigenvalues --- 0.34673 0.34814 0.34896 0.35056 0.35345 Eigenvalues --- 0.35454 0.35506 0.35559 0.35582 0.35608 Eigenvalues --- 0.35634 0.35869 0.35927 0.36077 0.36446 Eigenvalues --- 0.39041 0.40238 0.40846 0.42076 0.42571 Eigenvalues --- 0.43025 0.43946 0.44846 0.45852 0.46727 Eigenvalues --- 0.46783 0.47010 0.47116 0.47601 0.47697 Eigenvalues --- 0.47891 0.48257 0.50158 0.50911 0.52261 Eigenvalues --- 0.53007 0.53348 0.54112 0.55932 0.59615 Eigenvalues --- 0.63994 0.67301 1.28282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.99507006D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.42868 0.84934 -0.14419 -0.19521 0.06138 Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90090 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.511702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927260 6.676617 2 9 0 -2.008215 10.811958 2.835801 3 9 0 2.410648 9.471208 -0.001269 4 8 0 1.072980 8.393576 4.469786 5 7 0 1.117557 11.168663 5.085046 6 7 0 2.150472 10.905432 5.917271 7 7 0 2.702051 12.547933 4.464167 8 7 0 -0.511188 7.358209 6.486003 9 7 0 3.789592 4.282741 11.979357 10 6 0 3.071523 11.757073 5.506335 11 6 0 1.466648 12.143181 4.227430 12 6 0 -0.104989 10.395901 5.144852 13 6 0 -0.064646 9.168945 4.192749 14 6 0 -1.365119 8.318991 4.371652 15 6 0 -1.373239 7.103711 3.433126 16 6 0 -1.499125 7.858962 5.799888 17 6 0 -2.209186 7.235620 8.040158 18 6 0 -0.890800 7.007284 7.765125 19 6 0 2.997884 4.745102 11.268986 20 6 0 0.109867 6.429482 8.681379 21 6 0 -0.108313 6.399059 10.064162 22 6 0 0.832871 5.844379 10.916448 23 6 0 2.017655 5.316986 10.389955 24 6 0 2.251519 5.349753 9.010917 25 6 0 1.300897 5.903256 8.167527 26 6 0 0.061714 9.652645 2.750732 27 6 0 1.187200 9.326288 1.996231 28 6 0 1.312096 9.800869 0.700741 29 6 0 0.351366 10.601340 0.105453 30 6 0 -0.777133 10.933123 0.846808 31 6 0 -0.900389 10.457873 2.141112 32 1 0 4.041879 11.814065 5.978915 33 1 0 0.798823 12.522235 3.467321 34 1 0 0.906315 7.948036 5.319921 35 1 0 -2.219940 8.956322 4.135330 36 1 0 -2.757669 7.021944 8.945375 37 1 0 -1.011552 6.826233 10.485621 38 1 0 0.658280 5.826282 11.986007 39 1 0 3.170390 4.941395 8.606027 40 1 0 1.475846 5.925008 7.098396 41 1 0 1.960874 8.706612 2.429085 42 1 0 0.483672 10.955184 -0.909696 43 1 0 -1.560764 11.556273 0.432870 44 1 0 -0.945944 11.045293 4.899833 45 1 0 -0.211051 10.061036 6.177047 46 1 0 -0.493665 6.482371 3.614212 47 1 0 -2.269499 6.501835 3.599612 48 1 0 -1.364690 7.426079 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903355 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649587 4.244083 4.789675 0.000000 5 N 5.471322 3.867401 5.515799 2.842823 0.000000 6 N 5.991664 5.176763 6.095392 3.092835 1.352332 7 N 7.660133 5.277480 5.430587 4.462353 2.190548 8 N 2.553210 5.243419 7.422034 2.765267 4.374362 9 N 9.348974 12.643175 13.128484 8.981793 10.103822 10 C 7.267313 5.816247 5.999637 4.047435 2.083673 11 C 6.607554 3.972841 5.090430 3.777996 1.344268 12 C 4.096380 3.021108 5.802245 2.419221 1.447534 13 C 4.035574 2.884139 4.879368 1.404329 2.488507 14 C 2.848838 2.997882 5.891219 2.441212 3.846198 15 C 3.717749 3.809342 5.631866 2.953371 5.045467 16 C 1.733372 4.214875 7.179073 2.944606 4.279269 17 C 1.718069 6.317904 9.539668 4.986083 5.938748 18 C 2.539663 6.326325 8.791323 4.078908 5.341666 19 C 8.191769 11.531972 12.235178 7.952719 9.112568 20 C 3.986146 7.606783 9.483358 4.745816 6.033978 21 C 4.704413 8.679430 10.821098 6.055625 7.003105 22 C 6.078718 9.901791 11.612055 6.936534 7.901537 23 C 6.760749 10.171902 11.197747 6.738413 7.949488 24 C 6.292541 9.279713 9.911166 5.592466 7.110418 25 C 4.975521 7.966987 8.982820 4.463959 6.104081 26 C 5.264978 2.373995 3.622695 2.358614 2.976934 27 C 6.429326 3.622536 2.346878 2.646029 3.597217 28 C 7.599619 4.074954 1.344734 4.030304 4.596828 29 C 7.843137 3.614801 2.351431 4.943921 5.070035 30 C 6.923248 2.342293 3.608099 4.795643 4.648439 31 C 5.599399 1.354713 4.065252 3.684865 3.639241 32 H 8.067321 6.891082 6.626650 4.774052 3.125253 33 H 6.766852 3.347137 4.892633 4.257455 2.133257 34 H 4.128519 4.781986 5.735690 0.974173 3.236082 35 H 2.848601 2.275299 6.230482 3.357360 4.115252 36 H 2.454012 7.228608 10.618513 6.048647 6.864022 37 H 4.432423 8.683265 11.343818 6.556837 7.249553 38 H 6.777507 10.756088 12.651129 7.953399 8.739293 39 H 7.115036 9.725069 9.756124 5.781450 7.442465 40 H 4.914905 7.361432 7.990910 3.628460 5.628310 41 H 6.571792 4.511271 2.587185 2.247401 3.718468 42 H 8.877319 4.500974 2.596278 5.987316 6.031941 43 H 7.362406 2.555053 4.506449 5.765063 5.382042 44 H 4.131462 2.333043 6.145344 3.360446 2.075466 45 H 3.541337 3.867507 6.737418 2.709963 2.045606 46 H 4.208567 4.652430 5.517234 2.615164 5.169208 47 H 3.467427 4.385070 6.609637 3.938026 5.954657 48 H 4.613155 3.475263 4.914436 3.347494 5.237771 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471094 6.430083 0.000000 9 N 9.126645 11.223825 7.624444 0.000000 10 C 1.320036 1.359443 5.757219 9.913692 0.000000 11 C 2.203451 1.321396 5.648800 11.281621 2.088133 12 C 2.437899 3.601950 3.345334 9.962377 3.474721 13 C 3.300926 4.375596 2.955872 9.968019 4.273111 14 C 4.630118 5.868082 2.474425 10.036909 5.726404 15 C 5.748095 6.878269 3.182446 10.375489 6.760761 16 C 4.755451 6.435875 1.302892 8.885141 6.014339 17 C 6.081183 8.070231 2.305130 7.760292 7.399303 18 C 5.278206 7.382662 1.379640 6.862140 6.585031 19 C 8.204185 10.357474 6.482194 1.159830 9.076416 20 C 5.642561 7.870181 2.463315 5.387535 6.872812 21 C 6.527344 8.778767 3.726325 4.831195 7.719680 22 C 7.234784 9.490174 4.871038 3.508660 8.321108 23 C 7.159139 9.373898 5.079614 2.595308 8.150773 24 C 6.359750 8.525826 4.247544 3.509391 7.349031 25 C 5.550423 7.734975 2.868460 4.832155 6.669650 26 C 3.994916 4.276673 4.420962 11.309309 4.591396 27 C 4.335452 4.331799 5.188054 11.483581 4.666928 28 C 5.397695 4.862274 6.539129 12.798238 5.478691 29 C 6.091509 5.321028 7.209252 13.882928 6.156663 30 C 5.855017 5.272344 6.682160 13.748317 6.099364 31 C 4.875186 4.768911 5.351399 12.526741 5.365513 32 H 2.099246 2.151317 6.390790 9.632746 1.080819 33 H 3.231604 2.148637 6.123376 12.218377 3.147732 34 H 3.263579 5.011590 1.927941 8.129930 4.385389 35 H 5.106354 6.101951 3.316545 10.930948 6.141942 36 H 6.952751 8.968072 3.347874 7.718479 8.260020 37 H 6.892611 9.098715 4.065748 5.634855 8.110362 38 H 8.053196 10.292506 5.827907 3.491085 9.109565 39 H 6.621131 8.673740 4.887689 3.492362 7.488079 40 H 5.162830 7.232281 2.525350 5.645728 6.252506 41 H 4.127735 4.409836 4.938407 10.682816 4.473067 42 H 7.027672 6.027973 8.283981 14.885507 6.964586 43 H 6.653985 5.950322 7.440818 14.657829 6.873023 44 H 3.262290 3.969333 4.037268 10.875527 4.124866 45 H 2.521364 4.195805 2.736934 9.113761 3.755221 46 H 5.644378 6.908405 3.002430 9.651960 6.641775 47 H 6.655776 7.875219 3.486587 10.576251 7.731729 48 H 6.075127 6.861185 4.184986 11.331895 6.939159 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345466 1.553561 0.000000 14 C 4.760686 2.549377 1.563860 0.000000 15 C 5.838847 3.921350 2.560202 1.535514 0.000000 16 C 5.442699 2.967954 2.521246 1.506467 2.487532 17 C 7.220305 4.774706 4.810338 3.917151 4.684117 18 C 6.667105 4.355003 4.256428 3.668952 4.359847 19 C 10.327622 8.891815 8.889467 8.909641 9.277417 20 C 7.370541 5.318428 5.261456 4.931488 5.495303 21 C 8.339237 6.338325 6.492123 6.137619 6.787283 22 C 9.209752 7.409943 7.554231 7.334113 7.902718 23 C 9.212885 7.603427 7.588078 7.528290 7.942797 24 C 8.345563 6.779616 6.570052 6.589326 6.879462 25 C 7.381632 5.594367 5.322433 5.229922 5.568362 26 C 3.218268 2.512376 1.526220 2.538084 3.003634 27 C 3.604334 3.567581 2.533094 3.629270 3.682439 28 C 4.236490 4.702374 3.806424 4.779020 4.685255 29 C 4.540025 5.064189 4.350955 5.133799 5.126507 30 C 4.234076 4.383329 3.849063 4.427634 4.659268 31 C 3.577129 3.107886 2.563009 3.125076 3.625367 32 H 3.131745 4.461318 5.201018 6.635846 7.615246 33 H 1.080481 2.855220 3.537850 4.813286 5.837758 34 H 4.371127 2.654323 1.924552 2.489223 3.077215 35 H 4.873960 2.750372 2.166518 1.092135 2.154567 36 H 8.144380 5.732737 5.869364 4.953833 5.684032 37 H 8.577667 6.487542 6.781237 6.303487 7.067213 38 H 10.037539 8.262288 8.510634 8.263543 8.883168 39 H 8.598870 7.242891 6.914814 7.064625 7.216584 40 H 6.848957 5.128768 4.619419 4.608402 4.789659 41 H 3.910026 3.807476 2.725251 3.871181 3.833236 42 H 5.363548 6.108754 5.433806 6.185482 6.094429 43 H 4.889619 5.066411 4.698339 5.102183 5.372337 44 H 2.734609 1.090390 2.190282 2.808452 4.227277 45 H 3.309231 1.090326 2.180528 2.761530 4.198280 46 H 6.021929 4.220148 2.781445 2.169405 1.092020 47 H 6.795420 4.715573 3.510935 2.171636 1.092362 48 H 5.800463 4.242459 2.824760 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735002 6.613743 5.702313 0.000000 20 C 3.596563 2.537525 1.474690 4.227705 0.000000 21 C 4.716959 3.034814 2.503556 3.719629 1.400220 22 C 5.972933 4.411656 3.775476 2.453564 2.420870 23 C 6.316494 5.202777 4.266843 1.435478 2.792227 24 C 5.538426 4.939307 3.764781 2.453883 2.420967 25 C 4.155794 3.756608 2.486834 3.720233 1.399825 26 C 3.866636 6.243158 5.748857 10.259909 6.750088 27 C 4.882335 7.241227 6.555608 10.499992 7.365008 28 C 6.138018 8.535043 7.909639 11.835982 8.746553 29 C 6.585708 8.991331 8.551654 12.881152 9.539876 30 C 5.874074 8.213805 7.955391 12.695045 9.080202 31 C 4.527633 6.847963 6.598195 11.452091 7.747493 32 H 6.810111 8.017898 7.115265 8.890727 7.194287 33 H 5.698030 7.609682 7.193096 11.233239 8.048771 34 H 2.454474 4.196852 3.177052 7.072823 3.773558 35 H 2.120030 4.267155 4.329062 9.790257 5.699078 36 H 3.489788 1.079773 2.208711 6.611322 2.939978 37 H 4.822898 2.753582 2.729186 4.584796 2.161083 38 H 6.859611 5.077236 4.648684 2.675222 3.403700 39 H 6.179885 5.875671 4.633387 2.675751 3.403951 40 H 3.778459 4.022944 2.686422 4.593757 2.150867 41 H 4.904326 7.144043 6.284352 9.742321 6.906717 42 H 7.650922 10.059152 9.629518 13.899881 10.611807 43 H 6.517575 8.772646 8.654716 13.586565 9.854588 44 H 3.356905 5.096178 4.951611 9.788376 6.059748 45 H 2.578859 3.930229 3.508483 8.030210 4.422992 46 H 2.771847 4.806183 4.202777 8.590960 5.103257 47 H 2.697496 4.501168 4.416762 9.468407 5.611682 48 H 3.440342 5.716551 5.412662 10.250088 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399112 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006309 9.043035 8.998965 7.905697 6.703370 27 C 8.679777 9.582249 9.339098 8.133352 7.057972 28 C 10.062977 10.965588 10.699714 9.473857 8.422850 29 C 10.818796 11.821089 11.682119 10.511757 9.379267 30 C 10.293914 11.396713 11.420311 10.344053 9.121990 31 C 8.937341 10.064543 10.148256 9.122589 7.868156 32 H 7.952083 8.385351 8.109673 7.361097 6.873184 33 H 9.046242 10.004220 10.065984 9.180756 8.133566 34 H 5.092801 5.979287 5.819170 4.709999 3.527843 35 H 6.793351 8.061477 8.385840 7.534762 6.162477 36 H 2.942577 4.261897 5.272325 5.281333 4.281176 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142503 1.083569 41 H 8.240190 9.027741 8.652644 7.394152 6.420599 42 H 11.896818 12.887977 12.721026 11.531032 10.420452 43 H 11.021263 12.176231 12.283213 11.253322 9.998531 44 H 6.997100 8.149438 8.469820 7.717769 6.493586 45 H 5.341375 6.428988 6.724710 6.024222 4.851302 46 H 6.461988 7.449120 7.319532 6.159812 4.928337 47 H 6.817014 7.974523 8.117408 7.144866 5.828539 48 H 7.844305 8.946466 8.938412 7.825009 6.542898 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561889 5.495452 6.274056 7.041885 7.094889 33 H 3.048175 3.539635 3.914492 3.897719 3.446157 34 H 3.196839 3.609071 4.993443 5.876961 5.635023 35 H 2.758247 4.039953 4.998494 5.055453 4.099245 36 H 7.296788 8.316404 9.605175 10.031071 9.209051 37 H 8.304759 9.118910 10.487691 11.129100 10.479896 38 H 10.014353 10.598369 11.982573 12.807925 12.337828 39 H 8.132910 8.176168 9.463682 10.594415 10.568312 40 H 5.898918 6.138739 7.481918 8.487273 8.321027 41 H 2.145982 1.081634 2.146038 3.402906 3.867510 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377355 2.162254 1.083392 44 H 2.751995 3.992014 4.927444 4.986601 4.058089 45 H 3.461332 4.469248 5.690131 6.121479 5.430694 46 H 3.332368 3.678454 4.770902 5.476437 5.248626 47 H 4.010331 4.743114 5.667001 5.990328 5.425994 48 H 2.668836 3.205873 3.956873 4.271319 3.876158 31 32 33 34 35 31 C 0.000000 32 H 6.402655 0.000000 33 H 2.984583 4.162574 0.000000 34 H 4.434894 5.021176 4.936292 0.000000 35 H 2.823610 7.125719 4.719629 3.491901 0.000000 36 H 7.845577 8.831656 8.538789 5.237016 5.212246 37 H 9.101208 8.409877 9.218375 5.623265 6.806150 38 H 10.991044 9.131672 10.836215 7.000005 8.928295 39 H 9.423263 7.409102 9.460431 4.996440 8.072325 40 H 7.125168 6.520641 7.560852 2.753177 5.623830 41 H 3.366996 5.156368 4.121562 3.169301 4.522480 42 H 3.386794 7.800735 4.659747 6.930347 6.062776 43 H 2.135572 7.887628 3.963410 6.556609 4.571921 44 H 2.820935 5.160795 2.697714 3.633227 2.563460 45 H 4.113568 4.604321 3.797363 2.539279 3.069958 46 H 4.259115 7.388499 6.178353 2.649068 3.061376 47 H 4.433049 8.585706 6.758499 3.890598 2.512759 48 H 3.077185 7.833839 5.640320 3.743936 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726919 2.457520 0.000000 39 H 6.291719 4.957230 4.303253 0.000000 40 H 4.747341 4.297982 4.956501 2.472231 0.000000 41 H 8.219780 8.790843 10.066172 7.334467 5.456652 42 H 11.095003 12.212174 13.879312 11.572947 9.508766 43 H 9.718819 11.123520 13.085562 11.530000 9.239122 44 H 5.986325 7.000414 8.945696 8.242430 6.075859 45 H 4.835802 5.446886 7.241056 6.598849 4.560837 46 H 5.817057 6.899472 8.476107 6.381075 4.040936 47 H 5.393143 7.007480 8.908416 7.555895 5.157696 48 H 6.714367 8.125952 9.937002 8.086121 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518633 0.000000 44 H 4.474775 5.983523 4.537935 0.000000 45 H 4.538606 7.176634 6.087120 1.772035 0.000000 46 H 3.518029 6.436380 6.083100 4.762103 4.410764 47 H 4.911948 6.909858 6.006488 4.907686 4.852658 48 H 3.563804 5.172617 4.574439 4.424437 4.755956 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319499 0.0729768 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 3126.4900399449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475843015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000008 -0.000008 0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3247 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2709 2644. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000284 0.000002053 0.000000924 2 9 0.000000410 0.000001766 0.000000940 3 9 -0.000001440 -0.000000463 -0.000000703 4 8 -0.000000673 -0.000000641 -0.000000265 5 7 0.000001886 -0.000000193 -0.000000465 6 7 0.000001749 -0.000001003 -0.000000195 7 7 0.000002180 -0.000001385 -0.000000327 8 7 -0.000000374 0.000000287 0.000000418 9 7 -0.000000364 -0.000002956 -0.000002195 10 6 0.000002013 -0.000001812 -0.000000480 11 6 0.000001665 -0.000000215 0.000000603 12 6 0.000000297 -0.000000272 0.000000638 13 6 -0.000000160 0.000000908 -0.000000031 14 6 -0.000000794 0.000000754 0.000000955 15 6 -0.000001323 0.000001599 0.000000539 16 6 -0.000000423 0.000001440 0.000000376 17 6 0.000000062 0.000001270 0.000000578 18 6 0.000000070 0.000000310 0.000000105 19 6 0.000000418 -0.000002892 -0.000001094 20 6 0.000000151 -0.000000453 -0.000000035 21 6 0.000000516 -0.000000407 -0.000000223 22 6 0.000000651 -0.000001082 -0.000000721 23 6 -0.000000458 -0.000001522 -0.000001408 24 6 -0.000000553 -0.000001843 -0.000001058 25 6 -0.000000700 -0.000001091 -0.000000741 26 6 -0.000000451 0.000000343 0.000000567 27 6 -0.000000796 -0.000000060 -0.000000188 28 6 -0.000001062 0.000000081 0.000000162 29 6 -0.000000757 0.000000805 0.000000119 30 6 -0.000000297 0.000001353 0.000000877 31 6 -0.000000091 0.000001451 0.000001135 32 1 0.000002263 -0.000002263 -0.000000995 33 1 0.000001646 -0.000000080 0.000000383 34 1 -0.000000224 -0.000000077 -0.000000679 35 1 -0.000000333 0.000001812 0.000001097 36 1 0.000000514 0.000001455 0.000000932 37 1 0.000000890 0.000000181 0.000000271 38 1 0.000000896 -0.000001123 -0.000000471 39 1 -0.000001044 -0.000002327 -0.000001639 40 1 -0.000001019 -0.000001006 -0.000000825 41 1 -0.000000979 -0.000000584 -0.000000608 42 1 -0.000001025 0.000000904 0.000000338 43 1 -0.000000034 0.000001926 0.000001099 44 1 0.000001530 0.000000995 0.000000725 45 1 0.000001357 0.000000207 0.000000550 46 1 -0.000002113 0.000000710 -0.000000059 47 1 -0.000002074 0.000001758 0.000000649 48 1 -0.000001886 0.000001380 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002956 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001077 RMS 0.000000221 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -7.55D-11 DEPred=-6.51D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00137 0.00281 0.00331 0.00635 0.00865 Eigenvalues --- 0.00887 0.01204 0.01322 0.01624 0.01791 Eigenvalues --- 0.01849 0.01964 0.02039 0.02103 0.02111 Eigenvalues --- 0.02156 0.02171 0.02191 0.02206 0.02210 Eigenvalues --- 0.02217 0.02228 0.02233 0.02241 0.02248 Eigenvalues --- 0.02269 0.02273 0.02288 0.02352 0.02384 Eigenvalues --- 0.02489 0.02556 0.03010 0.03129 0.04288 Eigenvalues --- 0.04485 0.05183 0.05466 0.05561 0.05612 Eigenvalues --- 0.05657 0.06033 0.06509 0.06752 0.06907 Eigenvalues --- 0.07867 0.08347 0.08433 0.09567 0.12581 Eigenvalues --- 0.14263 0.15696 0.15790 0.15905 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16024 0.16056 0.16126 0.17308 0.17988 Eigenvalues --- 0.19036 0.19384 0.21354 0.21988 0.22099 Eigenvalues --- 0.22797 0.22952 0.23343 0.23715 0.24096 Eigenvalues --- 0.24501 0.24667 0.24764 0.24972 0.24989 Eigenvalues --- 0.25121 0.25263 0.25878 0.26389 0.26810 Eigenvalues --- 0.27598 0.28944 0.29785 0.30195 0.30552 Eigenvalues --- 0.31838 0.32856 0.34337 0.34527 0.34596 Eigenvalues --- 0.34672 0.34749 0.34836 0.35062 0.35404 Eigenvalues --- 0.35499 0.35508 0.35526 0.35561 0.35594 Eigenvalues --- 0.35668 0.35895 0.35947 0.36150 0.36453 Eigenvalues --- 0.39019 0.40249 0.41246 0.41827 0.42574 Eigenvalues --- 0.43004 0.43991 0.44328 0.45855 0.46316 Eigenvalues --- 0.46784 0.47020 0.47130 0.47266 0.47667 Eigenvalues --- 0.47828 0.48198 0.48873 0.50313 0.52071 Eigenvalues --- 0.53141 0.53188 0.54146 0.55718 0.59572 Eigenvalues --- 0.63616 0.67535 1.28346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.67781702D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.43452 0.35925 0.16409 0.01069 0.03144 Iteration 1 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.999635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992864 7.927259 6.676617 2 9 0 -2.008218 10.811954 2.835793 3 9 0 2.410659 9.471213 -0.001260 4 8 0 1.072978 8.393576 4.469784 5 7 0 1.117551 11.168666 5.085045 6 7 0 2.150466 10.905442 5.917272 7 7 0 2.702039 12.547945 4.464168 8 7 0 -0.511185 7.358208 6.486003 9 7 0 3.789593 4.282733 11.979356 10 6 0 3.071514 11.757087 5.506337 11 6 0 1.466638 12.143189 4.227432 12 6 0 -0.104992 10.395901 5.144852 13 6 0 -0.064648 9.168944 4.192748 14 6 0 -1.365120 8.318988 4.371652 15 6 0 -1.373240 7.103708 3.433126 16 6 0 -1.499123 7.858961 5.799888 17 6 0 -2.209183 7.235619 8.040157 18 6 0 -0.890797 7.007283 7.765125 19 6 0 2.997884 4.745094 11.268985 20 6 0 0.109869 6.429479 8.681379 21 6 0 -0.108299 6.399080 10.064163 22 6 0 0.832884 5.844399 10.916449 23 6 0 2.017655 5.316980 10.389954 24 6 0 2.251507 5.349723 9.010913 25 6 0 1.300887 5.903228 8.167524 26 6 0 0.061714 9.652645 2.750732 27 6 0 1.187203 9.326290 1.996236 28 6 0 1.312104 9.800872 0.700747 29 6 0 0.351375 10.601342 0.105455 30 6 0 -0.777127 10.933123 0.846806 31 6 0 -0.900388 10.457872 2.141109 32 1 0 4.041869 11.814083 5.978917 33 1 0 0.798811 12.522239 3.467322 34 1 0 0.906317 7.948040 5.319922 35 1 0 -2.219942 8.956319 4.135330 36 1 0 -2.757665 7.021943 8.945375 37 1 0 -1.011528 6.826275 10.485624 38 1 0 0.658304 5.826321 11.986011 39 1 0 3.170368 4.941344 8.606021 40 1 0 1.475825 5.924961 7.098391 41 1 0 1.960876 8.706615 2.429092 42 1 0 0.483685 10.955188 -0.909693 43 1 0 -1.560757 11.556271 0.432865 44 1 0 -0.945948 11.045291 4.899830 45 1 0 -0.211054 10.061036 6.177047 46 1 0 -0.493667 6.482367 3.614213 47 1 0 -2.269501 6.501833 3.599612 48 1 0 -1.364689 7.426075 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903358 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649584 4.244084 4.789669 0.000000 5 N 5.471319 3.867404 5.515793 2.842826 0.000000 6 N 5.991662 5.176766 6.095386 3.092842 1.352332 7 N 7.660130 5.277480 5.430583 4.462360 2.190548 8 N 2.553210 5.243425 7.422031 2.765266 4.374364 9 N 9.348974 12.643183 13.128478 8.981798 10.103831 10 C 7.267311 5.816250 5.999631 4.047443 2.083674 11 C 6.607550 3.972842 5.090429 3.778002 1.344267 12 C 4.096376 3.021113 5.802242 2.419223 1.447534 13 C 4.035571 2.884142 4.879366 1.404328 2.488509 14 C 2.848836 2.997885 5.891221 2.441211 3.846199 15 C 3.717748 3.809342 5.631872 2.953371 5.045469 16 C 1.733372 4.214879 7.179072 2.944604 4.279268 17 C 1.718069 6.317908 9.539665 4.986082 5.938747 18 C 2.539663 6.326331 8.791319 4.078908 5.341667 19 C 8.191769 11.531981 12.235173 7.952724 9.112576 20 C 3.986147 7.606790 9.483353 4.745818 6.033982 21 C 4.704414 8.679429 10.821085 6.055618 7.003091 22 C 6.078719 9.901791 11.612042 6.936529 7.901527 23 C 6.760749 10.171909 11.197742 6.738417 7.949495 24 C 6.292540 9.279727 9.911169 5.592479 7.110443 25 C 4.975520 7.967002 8.982824 4.463973 6.104108 26 C 5.264976 2.373995 3.622695 2.358612 2.976933 27 C 6.429324 3.622536 2.346878 2.646024 3.597213 28 C 7.599619 4.074954 1.344734 4.030298 4.596823 29 C 7.843139 3.614801 2.351431 4.943917 5.070029 30 C 6.923251 2.342293 3.608099 4.795640 4.648436 31 C 5.599401 1.354713 4.065252 3.684863 3.639239 32 H 8.067320 6.891085 6.626643 4.774062 3.125253 33 H 6.766846 3.347135 4.892634 4.257459 2.133256 34 H 4.128519 4.781989 5.735684 0.974172 3.236081 35 H 2.848598 2.275303 6.230486 3.357359 4.115252 36 H 2.454012 7.228613 10.618511 6.048646 6.864019 37 H 4.432424 8.683256 11.343799 6.556822 7.249523 38 H 6.777509 10.756085 12.651112 7.953390 8.739273 39 H 7.115035 9.725089 9.756134 5.781471 7.442504 40 H 4.914903 7.361454 7.990923 3.628487 5.628354 41 H 6.571789 4.511271 2.587184 2.247395 3.718465 42 H 8.877322 4.500974 2.596279 5.987312 6.031936 43 H 7.362411 2.555052 4.506449 5.765061 5.382040 44 H 4.131459 2.333048 6.145341 3.360446 2.075465 45 H 3.541333 3.867513 6.737414 2.709965 2.045606 46 H 4.208565 4.652432 5.517242 2.615167 5.169214 47 H 3.467427 4.385069 6.609644 3.938027 5.954659 48 H 4.613154 3.475262 4.914443 3.347493 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471097 6.430085 0.000000 9 N 9.126657 11.223838 7.624445 0.000000 10 C 1.320036 1.359443 5.757223 9.913706 0.000000 11 C 2.203451 1.321396 5.648802 11.281631 2.088133 12 C 2.437900 3.601951 3.345334 9.962382 3.474722 13 C 3.300930 4.375600 2.955872 9.968023 4.273115 14 C 4.630121 5.868084 2.474426 10.036910 5.726408 15 C 5.748101 6.878275 3.182446 10.375490 6.760767 16 C 4.755452 6.435875 1.302892 8.885142 6.014340 17 C 6.081183 8.070230 2.305129 7.760292 7.399303 18 C 5.278208 7.382664 1.379640 6.862140 6.585033 19 C 8.204196 10.357487 6.482195 1.159830 9.076430 20 C 5.642567 7.870187 2.463315 5.387535 6.872819 21 C 6.527329 8.778752 3.726322 4.831195 7.719665 22 C 7.234773 9.490163 4.871036 3.508660 8.321097 23 C 7.159150 9.373909 5.079614 2.595309 8.150785 24 C 6.359783 8.525859 4.247547 3.509391 7.349067 25 C 5.550456 7.735007 2.868464 4.832155 6.669685 26 C 3.994917 4.276675 4.420962 11.309312 4.591398 27 C 4.335449 4.331799 5.188051 11.483579 4.666928 28 C 5.397690 4.862271 6.539127 12.798235 5.478686 29 C 6.091504 5.321021 7.209252 13.882927 6.156657 30 C 5.855014 5.272339 6.682162 13.748319 6.099359 31 C 4.875185 4.768909 5.351401 12.526745 5.365512 32 H 2.099246 2.151316 6.390795 9.632764 1.080819 33 H 3.231603 2.148637 6.123376 12.218386 3.147733 34 H 3.263581 5.011592 1.927942 8.129933 4.385392 35 H 5.106355 6.101951 3.316545 10.930949 6.141943 36 H 6.952749 8.968070 3.347874 7.718478 8.260018 37 H 6.892579 9.098682 4.065742 5.634856 8.110328 38 H 8.053173 10.292482 5.827904 3.491085 9.109541 39 H 6.621181 8.673791 4.887693 3.492362 7.488135 40 H 5.162884 7.232334 2.525357 5.645729 6.252564 41 H 4.127734 4.409839 4.938402 10.682812 4.473068 42 H 7.027666 6.027965 8.283982 14.885505 6.964578 43 H 6.653982 5.950316 7.440821 14.657833 6.873019 44 H 3.262289 3.969330 4.037269 10.875533 4.124864 45 H 2.521365 4.195805 2.736935 9.113767 3.755222 46 H 5.644387 6.908415 3.002429 9.651959 6.641786 47 H 6.655781 7.875223 3.486589 10.576253 7.731735 48 H 6.075131 6.861190 4.184986 11.331895 6.939164 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345470 1.553561 0.000000 14 C 4.760689 2.549377 1.563860 0.000000 15 C 5.838852 3.921350 2.560203 1.535514 0.000000 16 C 5.442698 2.967952 2.521245 1.506466 2.487532 17 C 7.220303 4.774704 4.810336 3.917150 4.684115 18 C 6.667105 4.355003 4.256428 3.668952 4.359846 19 C 10.327632 8.891821 8.889470 8.909642 9.277417 20 C 7.370545 5.318430 5.261457 4.931489 5.495303 21 C 8.339223 6.338313 6.492116 6.137616 6.787284 22 C 9.209741 7.409934 7.554225 7.334111 7.902719 23 C 9.212894 7.603431 7.588081 7.528292 7.942797 24 C 8.345591 6.779634 6.570064 6.589330 6.879460 25 C 7.381660 5.594386 5.322446 5.229926 5.568359 26 C 3.218271 2.512376 1.526219 2.538085 3.003636 27 C 3.604336 3.567579 2.533092 3.629271 3.682443 28 C 4.236489 4.702371 3.806423 4.779022 4.685260 29 C 4.540022 5.064188 4.350954 5.133803 5.126513 30 C 4.234073 4.383329 3.849063 4.427638 4.659273 31 C 3.577128 3.107887 2.563009 3.125079 3.625370 32 H 3.131745 4.461319 5.201023 6.635851 7.615253 33 H 1.080481 2.855219 3.537851 4.813286 5.837760 34 H 4.371129 2.654321 1.924552 2.489226 3.077219 35 H 4.873960 2.750371 2.166518 1.092135 2.154568 36 H 8.144377 5.732734 5.869363 4.953832 5.684031 37 H 8.577636 6.487517 6.781221 6.303481 7.067215 38 H 10.037517 8.262272 8.510624 8.263540 8.883171 39 H 8.598913 7.242919 6.914833 7.064631 7.216581 40 H 6.849003 5.128802 4.619442 4.608410 4.789654 41 H 3.910031 3.807473 2.725249 3.871181 3.833240 42 H 5.363544 6.108753 5.433806 6.185486 6.094435 43 H 4.889615 5.066412 4.698340 5.102188 5.372341 44 H 2.734606 1.090390 2.190282 2.808452 4.227277 45 H 3.309230 1.090326 2.180529 2.761530 4.198281 46 H 6.021938 4.220151 2.781449 2.169406 1.092019 47 H 6.795424 4.715573 3.510935 2.171636 1.092362 48 H 5.800468 4.242459 2.824760 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613743 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716957 3.034816 2.503556 3.719629 1.400220 22 C 5.972932 4.411658 3.775476 2.453564 2.420869 23 C 6.316494 5.202777 4.266843 1.435479 2.792227 24 C 5.538428 4.939305 3.764781 2.453884 2.420967 25 C 4.155797 3.756605 2.486834 3.720234 1.399825 26 C 3.866635 6.243157 5.748856 10.259912 6.750088 27 C 4.882333 7.241224 6.555605 10.499991 7.365005 28 C 6.138018 8.535042 7.909636 11.835979 8.746550 29 C 6.585709 8.991332 8.551654 12.881151 9.539876 30 C 5.874076 8.213807 7.955393 12.695048 9.080204 31 C 4.527635 6.847965 6.598197 11.452095 7.747496 32 H 6.810113 8.017899 7.115269 8.890744 7.194295 33 H 5.698028 7.609678 7.193095 11.233248 8.048773 34 H 2.454475 4.196852 3.177052 7.072826 3.773559 35 H 2.120030 4.267153 4.329061 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611321 2.939977 37 H 4.822894 2.753588 2.729186 4.584796 2.161083 38 H 6.859609 5.077240 4.648684 2.675222 3.403700 39 H 6.179889 5.875668 4.633387 2.675751 3.403951 40 H 3.778463 4.022939 2.686421 4.593757 2.150866 41 H 4.904323 7.144038 6.284347 9.742318 6.906712 42 H 7.650923 10.059153 9.629518 13.899880 10.611807 43 H 6.517579 8.772650 8.654720 13.586569 9.854592 44 H 3.356904 5.096177 4.951612 9.788383 6.059751 45 H 2.578858 3.930227 3.508483 8.030215 4.422994 46 H 2.771846 4.806180 4.202775 8.590959 5.103256 47 H 2.697497 4.501169 4.416763 9.468409 5.611683 48 H 3.440342 5.716551 5.412661 10.250088 6.538715 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006301 9.043029 8.998967 7.905707 6.703380 27 C 8.679766 9.582239 9.339096 8.133359 7.057979 28 C 10.062967 10.965578 10.699711 9.473862 8.422856 29 C 10.818788 11.821081 11.682118 10.511764 9.379275 30 C 10.293908 11.396708 11.420313 10.344063 9.122001 31 C 8.937336 10.064539 10.148260 9.122600 7.868167 32 H 7.952068 8.385340 8.109687 7.361138 6.873223 33 H 9.046227 10.004209 10.065990 9.180780 8.133590 34 H 5.092794 5.979282 5.819173 4.710011 3.527857 35 H 6.793347 8.061474 8.385841 7.534766 6.162482 36 H 2.942582 4.261900 5.272324 5.281329 4.281171 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240177 9.027728 8.652640 7.394157 6.420605 42 H 11.896810 12.887969 12.721025 11.531039 10.420460 43 H 11.021260 12.176228 12.283217 11.253334 9.998543 44 H 6.997090 8.149431 8.469826 7.717786 6.493605 45 H 5.341363 6.428979 6.724715 6.024241 4.851323 46 H 6.461989 7.449120 7.319531 6.159808 4.928333 47 H 6.817021 7.974529 8.117409 7.144862 5.828535 48 H 7.844305 8.946466 8.938412 7.825007 6.542896 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561891 5.495451 6.274051 7.041878 7.094884 33 H 3.048177 3.539637 3.914492 3.897716 3.446153 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758249 4.039955 4.998498 5.055459 4.099251 36 H 7.296786 8.316401 9.605174 10.031072 9.209054 37 H 8.304743 9.118892 10.487674 11.129085 10.479883 38 H 10.014342 10.598354 11.982558 12.807913 12.337819 39 H 8.132927 8.176182 9.463695 10.594429 10.568328 40 H 5.898938 6.138756 7.481934 8.487289 8.321045 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377355 2.162253 1.083392 44 H 2.751994 3.992012 4.927442 4.986600 4.058089 45 H 3.461332 4.469246 5.690128 6.121477 5.430694 46 H 3.332373 3.678460 4.770909 5.476444 5.248631 47 H 4.010333 4.743118 5.667007 5.990334 5.425998 48 H 2.668838 3.205878 3.956880 4.271326 3.876162 31 32 33 34 35 31 C 0.000000 32 H 6.402654 0.000000 33 H 2.984581 4.162574 0.000000 34 H 4.434894 5.021180 4.936292 0.000000 35 H 2.823615 7.125721 4.719627 3.491902 0.000000 36 H 7.845579 8.831656 8.538784 5.237016 5.212244 37 H 9.101196 8.409843 9.218345 5.623252 6.806142 38 H 10.991035 9.131647 10.836194 6.999996 8.928290 39 H 9.423281 7.409165 9.460469 4.996458 8.072332 40 H 7.125188 6.520702 7.560892 2.753206 5.623838 41 H 3.366997 5.156370 4.121566 3.169295 4.522482 42 H 3.386794 7.800726 4.659744 6.930343 6.062783 43 H 2.135572 7.887622 3.963406 6.556609 4.571928 44 H 2.820936 5.160794 2.697710 3.633226 2.563459 45 H 4.113569 4.604322 3.797361 2.539279 3.069957 46 H 4.259119 7.388512 6.178359 2.649075 3.061377 47 H 4.433051 8.585714 6.758500 3.890605 2.512758 48 H 3.077188 7.833845 5.640322 3.743938 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336589 0.000000 38 H 4.726926 2.457521 0.000000 39 H 6.291712 4.957230 4.303252 0.000000 40 H 4.747332 4.297981 4.956501 2.472231 0.000000 41 H 8.219775 8.790823 10.066155 7.334480 5.456668 42 H 11.095005 12.212159 13.879299 11.572960 9.508782 43 H 9.718824 11.123510 13.085555 11.530017 9.239141 44 H 5.986324 7.000392 8.945682 8.242456 6.075890 45 H 4.835799 5.446859 7.241040 6.598877 4.560872 46 H 5.817054 6.899474 8.476109 6.381070 4.040927 47 H 5.393144 7.007490 8.908425 7.555888 5.157684 48 H 6.714366 8.125952 9.937002 8.086118 5.700453 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474772 5.983522 4.537937 0.000000 45 H 4.538602 7.176633 6.087122 1.772036 0.000000 46 H 3.518036 6.436386 6.083105 4.762105 4.410767 47 H 4.911952 6.909865 6.006492 4.907685 4.852659 48 H 3.563809 5.172624 4.574443 4.424437 4.755957 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729768 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 3126.4896747450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472191183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3606 3439. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000036 0.000001947 0.000001100 2 9 0.000000528 0.000001752 0.000001193 3 9 -0.000001401 -0.000000510 -0.000000751 4 8 -0.000000371 -0.000000471 -0.000000002 5 7 0.000001622 0.000000007 0.000000087 6 7 0.000001715 -0.000001202 -0.000000358 7 7 0.000002123 -0.000001117 -0.000000226 8 7 -0.000000500 0.000000323 0.000000300 9 7 -0.000000155 -0.000003085 -0.000001992 10 6 0.000001974 -0.000001853 -0.000000472 11 6 0.000001707 -0.000000976 -0.000000030 12 6 0.000000698 0.000000134 0.000000516 13 6 -0.000000149 0.000000813 0.000000040 14 6 -0.000000600 0.000001148 0.000000725 15 6 -0.000001571 0.000001555 0.000000475 16 6 -0.000000172 0.000001117 0.000000676 17 6 0.000000142 0.000001154 0.000000795 18 6 0.000000110 0.000000464 -0.000000019 19 6 -0.000000116 -0.000002505 -0.000001626 20 6 -0.000000064 -0.000000366 -0.000000196 21 6 0.000000407 -0.000000497 -0.000000090 22 6 0.000000498 -0.000001274 -0.000000642 23 6 -0.000000100 -0.000001744 -0.000001169 24 6 -0.000000527 -0.000001607 -0.000001062 25 6 -0.000000491 -0.000001002 -0.000000813 26 6 -0.000000414 0.000000558 0.000000359 27 6 -0.000000768 -0.000000046 -0.000000271 28 6 -0.000001179 0.000000118 0.000000046 29 6 -0.000000759 0.000000809 0.000000135 30 6 -0.000000252 0.000001376 0.000000859 31 6 -0.000000169 0.000001318 0.000000895 32 1 0.000002265 -0.000002310 -0.000000947 33 1 0.000001730 0.000000008 0.000000381 34 1 -0.000000370 -0.000000330 -0.000000486 35 1 -0.000000330 0.000001768 0.000001026 36 1 0.000000447 0.000001387 0.000000983 37 1 0.000000824 -0.000000013 0.000000274 38 1 0.000000773 -0.000001258 -0.000000521 39 1 -0.000000954 -0.000002131 -0.000001651 40 1 -0.000000927 -0.000000856 -0.000000797 41 1 -0.000001053 -0.000000536 -0.000000640 42 1 -0.000000991 0.000000876 0.000000326 43 1 -0.000000056 0.000001940 0.000001162 44 1 0.000001384 0.000000859 0.000000854 45 1 0.000001276 0.000000226 0.000000443 46 1 -0.000001980 0.000000739 -0.000000006 47 1 -0.000001978 0.000001853 0.000000676 48 1 -0.000001862 0.000001441 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003085 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000639 RMS 0.000000142 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= -4.73D-11 DEPred=-4.00D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00143 0.00298 0.00356 0.00493 0.00836 Eigenvalues --- 0.00906 0.01233 0.01456 0.01580 0.01796 Eigenvalues --- 0.01850 0.01919 0.02064 0.02098 0.02106 Eigenvalues --- 0.02155 0.02171 0.02191 0.02206 0.02211 Eigenvalues --- 0.02218 0.02229 0.02240 0.02242 0.02250 Eigenvalues --- 0.02271 0.02276 0.02286 0.02328 0.02466 Eigenvalues --- 0.02492 0.02841 0.03171 0.03743 0.04328 Eigenvalues --- 0.04500 0.05171 0.05298 0.05554 0.05632 Eigenvalues --- 0.05702 0.06145 0.06503 0.06868 0.07415 Eigenvalues --- 0.07999 0.08397 0.08864 0.09675 0.12533 Eigenvalues --- 0.14502 0.15302 0.15893 0.15945 0.15973 Eigenvalues --- 0.15997 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16013 0.16032 0.16295 0.17067 0.17595 Eigenvalues --- 0.18938 0.19381 0.21489 0.21990 0.22153 Eigenvalues --- 0.22812 0.22958 0.23274 0.23692 0.23988 Eigenvalues --- 0.24463 0.24567 0.24843 0.24968 0.24995 Eigenvalues --- 0.25044 0.25354 0.25842 0.26208 0.26525 Eigenvalues --- 0.27311 0.29063 0.29767 0.30010 0.30883 Eigenvalues --- 0.32832 0.33820 0.34385 0.34552 0.34588 Eigenvalues --- 0.34706 0.34868 0.35001 0.35107 0.35396 Eigenvalues --- 0.35499 0.35514 0.35554 0.35582 0.35613 Eigenvalues --- 0.35787 0.35891 0.35987 0.36329 0.37161 Eigenvalues --- 0.39122 0.40379 0.40843 0.42098 0.42488 Eigenvalues --- 0.42808 0.43516 0.44053 0.45860 0.46080 Eigenvalues --- 0.46774 0.47035 0.47135 0.47544 0.47755 Eigenvalues --- 0.48142 0.48487 0.49119 0.50532 0.52127 Eigenvalues --- 0.53067 0.53266 0.54120 0.55777 0.59530 Eigenvalues --- 0.63317 0.67176 1.28564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.23883123D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.55155 0.41683 -0.04558 0.07844 -0.00124 Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.119372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992858 7.927282 6.676627 2 9 0 -2.008220 10.811952 2.835788 3 9 0 2.410659 9.471204 -0.001259 4 8 0 1.072979 8.393583 4.469787 5 7 0 1.117549 11.168674 5.085041 6 7 0 2.150459 10.905459 5.917278 7 7 0 2.702039 12.547948 4.464161 8 7 0 -0.511185 7.358209 6.486005 9 7 0 3.789588 4.282711 11.979349 10 6 0 3.071508 11.757101 5.506340 11 6 0 1.466640 12.143188 4.227420 12 6 0 -0.104994 10.395908 5.144850 13 6 0 -0.064648 9.168948 4.192749 14 6 0 -1.365119 8.318991 4.371655 15 6 0 -1.373236 7.103707 3.433133 16 6 0 -1.499122 7.858969 5.799892 17 6 0 -2.209178 7.235638 8.040165 18 6 0 -0.890795 7.007290 7.765128 19 6 0 2.997881 4.745077 11.268980 20 6 0 0.109870 6.429478 8.681380 21 6 0 -0.108305 6.399062 10.064163 22 6 0 0.832877 5.844375 10.916446 23 6 0 2.017654 5.316969 10.389951 24 6 0 2.251512 5.349730 9.010911 25 6 0 1.300892 5.903240 8.167524 26 6 0 0.061713 9.652644 2.750731 27 6 0 1.187202 9.326287 1.996237 28 6 0 1.312104 9.800865 0.700746 29 6 0 0.351375 10.601332 0.105451 30 6 0 -0.777128 10.933116 0.846801 31 6 0 -0.900389 10.457869 2.141106 32 1 0 4.041860 11.814103 5.978926 33 1 0 0.798817 12.522228 3.467302 34 1 0 0.906317 7.948044 5.319923 35 1 0 -2.219942 8.956320 4.135330 36 1 0 -2.757660 7.021969 8.945385 37 1 0 -1.011538 6.826246 10.485625 38 1 0 0.658292 5.826282 11.986007 39 1 0 3.170377 4.941362 8.606019 40 1 0 1.475836 5.924987 7.098393 41 1 0 1.960875 8.706614 2.429095 42 1 0 0.483684 10.955174 -0.909698 43 1 0 -1.560758 11.556262 0.432857 44 1 0 -0.945951 11.045297 4.899828 45 1 0 -0.211054 10.061044 6.177046 46 1 0 -0.493663 6.482368 3.614223 47 1 0 -2.269497 6.501832 3.599621 48 1 0 -1.364685 7.426071 2.389543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903354 0.000000 3 F 8.727877 5.419680 0.000000 4 O 4.649581 4.244084 4.789666 0.000000 5 N 5.471308 3.867405 5.515794 2.842825 0.000000 6 N 5.991648 5.176769 6.095397 3.092849 1.352332 7 N 7.660118 5.277483 5.430582 4.462356 2.190548 8 N 2.553210 5.243428 7.422028 2.765268 4.374370 9 N 9.348975 12.643191 13.128475 8.981801 10.103848 10 C 7.267298 5.816253 5.999641 4.047446 2.083674 11 C 6.607540 3.972843 5.090422 3.777995 1.344267 12 C 4.096365 3.021114 5.802243 2.419222 1.447535 13 C 4.035566 2.884142 4.879365 1.404328 2.488509 14 C 2.848836 2.997887 5.891219 2.441211 3.846200 15 C 3.717754 3.809345 5.631869 2.953371 5.045469 16 C 1.733372 4.214880 7.179070 2.944604 4.279267 17 C 1.718069 6.317908 9.539662 4.986080 5.938741 18 C 2.539663 6.326334 8.791316 4.078908 5.341669 19 C 8.191770 11.531989 12.235170 7.952727 9.112593 20 C 3.986147 7.606795 9.483351 4.745819 6.033991 21 C 4.704413 8.679441 10.821088 6.055625 7.003112 22 C 6.078719 9.901803 11.612044 6.936536 7.901550 23 C 6.760750 10.171916 11.197739 6.738420 7.949510 24 C 6.292541 9.279728 9.911160 5.592477 7.110446 25 C 4.975521 7.967001 8.982815 4.463969 6.104106 26 C 5.264972 2.373995 3.622695 2.358611 2.976934 27 C 6.429321 3.622536 2.346878 2.646022 3.597215 28 C 7.599616 4.074955 1.344734 4.030297 4.596825 29 C 7.843136 3.614801 2.351431 4.943915 5.070031 30 C 6.923248 2.342293 3.608099 4.795639 4.648437 31 C 5.599397 1.354713 4.065252 3.684863 3.639240 32 H 8.067306 6.891088 6.626658 4.774067 3.125253 33 H 6.766838 3.347135 4.892616 4.257446 2.133256 34 H 4.128515 4.781990 5.735680 0.974172 3.236085 35 H 2.848597 2.275304 6.230484 3.357359 4.115253 36 H 2.454011 7.228610 10.618507 6.048644 6.864012 37 H 4.432423 8.683273 11.343807 6.556833 7.249551 38 H 6.777508 10.756101 12.651118 7.953400 8.739302 39 H 7.115036 9.725085 9.756119 5.781464 7.442500 40 H 4.914905 7.361446 7.990907 3.628475 5.628340 41 H 6.571785 4.511272 2.587184 2.247393 3.718466 42 H 8.877319 4.500973 2.596279 5.987310 6.031937 43 H 7.362409 2.555053 4.506449 5.765060 5.382042 44 H 4.131447 2.333051 6.145344 3.360446 2.075466 45 H 3.541321 3.867515 6.737413 2.709963 2.045605 46 H 4.208571 4.652435 5.517240 2.615167 5.169214 47 H 3.467438 4.385071 6.609641 3.938027 5.954659 48 H 4.613160 3.475265 4.914441 3.347491 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471105 6.430090 0.000000 9 N 9.126678 11.223857 7.624446 0.000000 10 C 1.320036 1.359443 5.757229 9.913727 0.000000 11 C 2.203451 1.321396 5.648806 11.281648 2.088133 12 C 2.437900 3.601951 3.345340 9.962396 3.474722 13 C 3.300935 4.375599 2.955874 9.968029 4.273118 14 C 4.630124 5.868084 2.474425 10.036910 5.726410 15 C 5.748105 6.878273 3.182440 10.375480 6.760770 16 C 4.755452 6.435873 1.302893 8.885142 6.014338 17 C 6.081174 8.070224 2.305129 7.760293 7.399294 18 C 5.278210 7.382665 1.379640 6.862140 6.585035 19 C 8.204216 10.357504 6.482195 1.159830 9.076449 20 C 5.642577 7.870194 2.463315 5.387536 6.872827 21 C 6.527350 8.778774 3.726325 4.831195 7.719686 22 C 7.234797 9.490187 4.871038 3.508660 8.321121 23 C 7.159167 9.373923 5.079614 2.595309 8.150802 24 C 6.359789 8.525859 4.247545 3.509391 7.349070 25 C 5.550457 7.735003 2.868461 4.832156 6.669683 26 C 3.994924 4.276675 4.420963 11.309316 4.591403 27 C 4.335460 4.331799 5.188050 11.483580 4.666936 28 C 5.397700 4.862271 6.539126 12.798235 5.478695 29 C 6.091512 5.321023 7.209252 13.882929 6.156665 30 C 5.855020 5.272341 6.682163 13.748324 6.099365 31 C 4.875190 4.768910 5.351403 12.526751 5.365517 32 H 2.099246 2.151316 6.390801 9.632787 1.080819 33 H 3.231603 2.148638 6.123378 12.218400 3.147733 34 H 3.263591 5.011593 1.927943 8.129937 4.385399 35 H 5.106357 6.101952 3.316546 10.930951 6.141945 36 H 6.952738 8.968062 3.347874 7.718480 8.260007 37 H 6.892605 9.098712 4.065747 5.634855 8.110356 38 H 8.053203 10.292516 5.827907 3.491085 9.109573 39 H 6.621180 8.673782 4.887690 3.492363 7.488130 40 H 5.162873 7.232314 2.525351 5.645729 6.252548 41 H 4.127746 4.409838 4.938400 10.682811 4.473077 42 H 7.027674 6.027967 8.283981 14.885507 6.964586 43 H 6.653987 5.950319 7.440823 14.657838 6.873024 44 H 3.262286 3.969332 4.037275 10.875546 4.124864 45 H 2.521360 4.195804 2.736942 9.113780 3.755219 46 H 5.644394 6.908413 3.002421 9.651946 6.641789 47 H 6.655785 7.875222 3.486582 10.576240 7.731738 48 H 6.075137 6.861189 4.184981 11.331885 6.939168 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345466 1.553561 0.000000 14 C 4.760687 2.549378 1.563860 0.000000 15 C 5.838848 3.921351 2.560203 1.535514 0.000000 16 C 5.442696 2.967951 2.521244 1.506466 2.487532 17 C 7.220298 4.774699 4.810334 3.917149 4.684116 18 C 6.667108 4.355006 4.256428 3.668952 4.359842 19 C 10.327647 8.891833 8.889475 8.909642 9.277408 20 C 7.370553 5.318437 5.261460 4.931488 5.495296 21 C 8.339245 6.338331 6.492125 6.137618 6.787277 22 C 9.209765 7.409952 7.554234 7.334113 7.902710 23 C 9.212907 7.603443 7.588085 7.528291 7.942788 24 C 8.345590 6.779636 6.570063 6.589327 6.879451 25 C 7.381656 5.594385 5.322442 5.229923 5.568352 26 C 3.218266 2.512376 1.526219 2.538084 3.003636 27 C 3.604330 3.567579 2.533091 3.629270 3.682442 28 C 4.236483 4.702372 3.806422 4.779021 4.685259 29 C 4.540018 5.064189 4.350954 5.133802 5.126512 30 C 4.234071 4.383330 3.849062 4.427638 4.659273 31 C 3.577126 3.107888 2.563009 3.125080 3.625372 32 H 3.131745 4.461319 5.201027 6.635854 7.615258 33 H 1.080481 2.855220 3.537843 4.813281 5.837752 34 H 4.371127 2.654324 1.924552 2.489223 3.077213 35 H 4.873961 2.750372 2.166517 1.092135 2.154568 36 H 8.144371 5.732727 5.869359 4.953831 5.684032 37 H 8.577666 6.487541 6.781235 6.303486 7.067209 38 H 10.037549 8.262295 8.510637 8.263543 8.883162 39 H 8.598903 7.242915 6.914827 7.064626 7.216572 40 H 6.848984 5.128790 4.619431 4.608403 4.789647 41 H 3.910024 3.807474 2.725248 3.871179 3.833237 42 H 5.363540 6.108754 5.433805 6.185485 6.094435 43 H 4.889615 5.066414 4.698340 5.102189 5.372343 44 H 2.734610 1.090390 2.190283 2.808454 4.227280 45 H 3.309232 1.090326 2.180528 2.761531 4.198281 46 H 6.021933 4.220151 2.781450 2.169406 1.092019 47 H 6.795421 4.715573 3.510935 2.171636 1.092362 48 H 5.800464 4.242460 2.824760 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202777 4.266843 1.435479 2.792227 24 C 5.538428 4.939308 3.764781 2.453884 2.420967 25 C 4.155795 3.756608 2.486834 3.720234 1.399825 26 C 3.866634 6.243154 5.748856 10.259915 6.750089 27 C 4.882331 7.241221 6.555603 10.499991 7.365004 28 C 6.138016 8.535039 7.909635 11.835979 8.746549 29 C 6.585708 8.991330 8.551654 12.881152 9.539876 30 C 5.874076 8.213805 7.955394 12.695051 9.080206 31 C 4.527635 6.847963 6.598198 11.452100 7.747499 32 H 6.810112 8.017889 7.115270 8.890765 7.194303 33 H 5.698025 7.609675 7.193097 11.233261 8.048780 34 H 2.454474 4.196850 3.177052 7.072830 3.773561 35 H 2.120030 4.267153 4.329063 9.790260 5.699080 36 H 3.489786 1.079773 2.208711 6.611323 2.939978 37 H 4.822898 2.753582 2.729186 4.584796 2.161083 38 H 6.859611 5.077237 4.648684 2.675222 3.403700 39 H 6.179887 5.875671 4.633387 2.675751 3.403950 40 H 3.778460 4.022943 2.686421 4.593757 2.150866 41 H 4.904320 7.144035 6.284344 9.742316 6.906710 42 H 7.650922 10.059151 9.629517 13.899881 10.611807 43 H 6.517580 8.772650 8.654722 13.586574 9.854595 44 H 3.356903 5.096171 4.951615 9.788395 6.059758 45 H 2.578856 3.930221 3.508486 8.030228 4.423003 46 H 2.771846 4.806181 4.202769 8.590946 5.103247 47 H 2.697498 4.501171 4.416759 9.468396 5.611675 48 H 3.440342 5.716551 5.412658 10.250078 6.538709 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006309 9.043037 8.998970 7.905704 6.703376 27 C 8.679771 9.582244 9.339096 8.133353 7.057972 28 C 10.062972 10.965583 10.699711 9.473855 8.422849 29 C 10.818795 11.821087 11.682119 10.511759 9.379268 30 C 10.293917 11.396717 11.420316 10.344059 9.121996 31 C 8.937346 10.064549 10.148264 9.122598 7.868164 32 H 7.952089 8.385365 8.109705 7.361142 6.873222 33 H 9.046249 10.004231 10.066002 9.180777 8.133583 34 H 5.092801 5.979289 5.819176 4.710009 3.527853 35 H 6.793352 8.061479 8.385843 7.534765 6.162480 36 H 2.942578 4.261898 5.272326 5.281334 4.281176 37 H 1.084411 2.133436 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240180 9.027731 8.652638 7.394150 6.420596 42 H 11.896817 12.887975 12.721025 11.531033 10.420453 43 H 11.021270 12.176239 12.283221 11.253331 9.998539 44 H 6.997107 8.149449 8.469837 7.717789 6.493604 45 H 5.341382 6.428998 6.724727 6.024244 4.851322 46 H 6.461979 7.449108 7.319518 6.159797 4.928323 47 H 6.817010 7.974517 8.117397 7.144853 5.828528 48 H 7.844299 8.946459 8.938403 7.824998 6.542888 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825140 2.428871 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378970 2.720555 2.394031 1.384297 32 H 5.561899 5.495463 6.274064 7.041889 7.094892 33 H 3.048164 3.539620 3.914475 3.897702 3.446143 34 H 3.196836 3.609063 4.993436 5.876956 5.635021 35 H 2.758248 4.039954 4.998497 5.055458 4.099251 36 H 7.296783 8.316398 9.605171 10.031070 9.209052 37 H 8.304756 9.118902 10.487684 11.129097 10.479897 38 H 10.014353 10.598363 11.982566 12.807923 12.337832 39 H 8.132919 8.176171 9.463682 10.594418 10.568320 40 H 5.898926 6.138742 7.481919 8.487275 8.321034 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908118 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377355 2.162253 1.083391 44 H 2.751997 3.992014 4.927445 4.986603 4.058092 45 H 3.461332 4.469245 5.690128 6.121478 5.430696 46 H 3.332374 3.678460 4.770908 5.476444 5.248632 47 H 4.010333 4.743116 5.667006 5.990333 5.425998 48 H 2.668838 3.205876 3.956878 4.271326 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402660 0.000000 33 H 2.984572 4.162574 0.000000 34 H 4.434894 5.021188 4.936286 0.000000 35 H 2.823615 7.125724 4.719626 3.491901 0.000000 36 H 7.845577 8.831642 8.538780 5.237014 5.212243 37 H 9.101211 8.409869 9.218376 5.623262 6.806151 38 H 10.991049 9.131680 10.836226 7.000005 8.928297 39 H 9.423274 7.409162 9.460457 4.996452 8.072328 40 H 7.125178 6.520689 7.560871 2.753192 5.623832 41 H 3.366997 5.156384 4.121549 3.169291 4.522480 42 H 3.386794 7.800738 4.659731 6.930341 6.062782 43 H 2.135573 7.887629 3.963400 6.556608 4.571929 44 H 2.820939 5.160792 2.697716 3.633229 2.563462 45 H 4.113570 4.604318 3.797364 2.539281 3.069959 46 H 4.259121 7.388518 6.178350 2.649068 3.061377 47 H 4.433052 8.585718 6.758493 3.890599 2.512757 48 H 3.077189 7.833851 5.640312 3.743932 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291719 4.957230 4.303252 0.000000 40 H 4.747340 4.297981 4.956500 2.472231 0.000000 41 H 8.219771 8.790831 10.066162 7.334467 5.456652 42 H 11.095002 12.212171 13.879310 11.572948 9.508768 43 H 9.718823 11.123526 13.085570 11.530010 9.239130 44 H 5.986316 7.000415 8.945705 8.242453 6.075880 45 H 4.835792 5.446885 7.241064 6.598874 4.560861 46 H 5.817056 6.899464 8.476096 6.381059 4.040920 47 H 5.393147 7.007478 8.908411 7.555880 5.157681 48 H 6.714367 8.125948 9.936995 8.086108 5.700445 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474774 5.983525 4.537941 0.000000 45 H 4.538601 7.176633 6.087124 1.772036 0.000000 46 H 3.518033 6.436386 6.083107 4.762108 4.410766 47 H 4.911949 6.909864 6.006494 4.907686 4.852659 48 H 3.563805 5.172624 4.574445 4.424439 4.755957 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319499 0.0729767 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 3126.4895974879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4471418471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000029 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000066 0.000001802 0.000001116 2 9 0.000000602 0.000001740 0.000001236 3 9 -0.000001280 -0.000000539 -0.000000832 4 8 -0.000000174 -0.000000727 0.000000233 5 7 0.000001537 -0.000000034 0.000000066 6 7 0.000002002 -0.000001388 -0.000000330 7 7 0.000002095 -0.000001088 -0.000000201 8 7 -0.000000635 0.000000542 0.000000170 9 7 -0.000000198 -0.000003011 -0.000002049 10 6 0.000001860 -0.000001823 -0.000000529 11 6 0.000001648 -0.000000932 0.000000044 12 6 0.000000749 0.000000048 0.000000425 13 6 -0.000000329 0.000000928 0.000000105 14 6 -0.000000500 0.000001366 0.000000727 15 6 -0.000001748 0.000001592 0.000000502 16 6 0.000000076 0.000000930 0.000000754 17 6 0.000000015 0.000001127 0.000000789 18 6 0.000000086 0.000000468 0.000000055 19 6 0.000000099 -0.000002693 -0.000001414 20 6 -0.000000148 -0.000000301 -0.000000120 21 6 0.000000379 -0.000000420 -0.000000105 22 6 0.000000379 -0.000001029 -0.000000547 23 6 -0.000000177 -0.000001696 -0.000001178 24 6 -0.000000661 -0.000001709 -0.000001392 25 6 -0.000000335 -0.000001128 -0.000000871 26 6 -0.000000385 0.000000655 0.000000263 27 6 -0.000000609 -0.000000075 -0.000000453 28 6 -0.000001401 0.000000143 0.000000248 29 6 -0.000000749 0.000000874 0.000000058 30 6 -0.000000142 0.000001373 0.000000788 31 6 -0.000000319 0.000001278 0.000000862 32 1 0.000002263 -0.000002341 -0.000000972 33 1 0.000001759 0.000000092 0.000000397 34 1 -0.000000353 -0.000000259 -0.000000480 35 1 -0.000000349 0.000001748 0.000001037 36 1 0.000000492 0.000001359 0.000001003 37 1 0.000000951 0.000000079 0.000000310 38 1 0.000000841 -0.000001124 -0.000000467 39 1 -0.000000956 -0.000002278 -0.000001669 40 1 -0.000000977 -0.000001005 -0.000000781 41 1 -0.000001107 -0.000000487 -0.000000657 42 1 -0.000000985 0.000000885 0.000000359 43 1 -0.000000086 0.000001955 0.000001202 44 1 0.000001321 0.000000791 0.000000819 45 1 0.000001218 0.000000298 0.000000407 46 1 -0.000001912 0.000000729 0.000000006 47 1 -0.000001942 0.000001870 0.000000656 48 1 -0.000001846 0.000001418 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003011 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000542 RMS 0.000000103 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -6.82D-12 DEPred=-2.12D-11 R= 3.22D-01 Trust test= 3.22D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00291 0.00296 0.00396 0.00543 0.00842 Eigenvalues --- 0.01005 0.01211 0.01438 0.01620 0.01804 Eigenvalues --- 0.01915 0.02034 0.02099 0.02113 0.02144 Eigenvalues --- 0.02159 0.02171 0.02200 0.02205 0.02211 Eigenvalues --- 0.02218 0.02239 0.02241 0.02247 0.02257 Eigenvalues --- 0.02274 0.02286 0.02300 0.02455 0.02487 Eigenvalues --- 0.02729 0.02776 0.03367 0.03944 0.04341 Eigenvalues --- 0.04627 0.05089 0.05381 0.05552 0.05648 Eigenvalues --- 0.05898 0.06134 0.06460 0.06806 0.07113 Eigenvalues --- 0.08321 0.08426 0.09335 0.09773 0.12562 Eigenvalues --- 0.15029 0.15330 0.15906 0.15954 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16022 0.16029 0.16360 0.17135 0.18201 Eigenvalues --- 0.19304 0.19429 0.21527 0.21987 0.22296 Eigenvalues --- 0.22934 0.22956 0.23365 0.23715 0.24080 Eigenvalues --- 0.24627 0.24717 0.24886 0.24991 0.25024 Eigenvalues --- 0.25142 0.25443 0.25863 0.26454 0.26973 Eigenvalues --- 0.27551 0.28966 0.29439 0.30246 0.30952 Eigenvalues --- 0.32765 0.34250 0.34500 0.34577 0.34632 Eigenvalues --- 0.34664 0.34864 0.34958 0.35231 0.35406 Eigenvalues --- 0.35501 0.35516 0.35566 0.35597 0.35614 Eigenvalues --- 0.35758 0.35897 0.36032 0.36461 0.37292 Eigenvalues --- 0.39186 0.40329 0.40889 0.42063 0.42555 Eigenvalues --- 0.42884 0.43522 0.44800 0.45868 0.46229 Eigenvalues --- 0.46794 0.47051 0.47145 0.47641 0.47786 Eigenvalues --- 0.48174 0.48680 0.49343 0.50681 0.52160 Eigenvalues --- 0.53159 0.53318 0.54152 0.55840 0.59607 Eigenvalues --- 0.63481 0.66728 1.28494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.33394 0.34044 0.21356 -0.00114 0.11319 Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 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0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.144757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.927265 6.676618 2 9 0 -2.008217 10.811956 2.835796 3 9 0 2.410654 9.471209 -0.001263 4 8 0 1.072978 8.393575 4.469783 5 7 0 1.117553 11.168665 5.085044 6 7 0 2.150467 10.905442 5.917274 7 7 0 2.702043 12.547941 4.464167 8 7 0 -0.511187 7.358207 6.486002 9 7 0 3.789594 4.282738 11.979357 10 6 0 3.071516 11.757085 5.506338 11 6 0 1.466642 12.143183 4.227428 12 6 0 -0.104991 10.395900 5.144852 13 6 0 -0.064648 9.168944 4.192748 14 6 0 -1.365120 8.318989 4.371652 15 6 0 -1.373241 7.103709 3.433127 16 6 0 -1.499124 7.858963 5.799888 17 6 0 -2.209184 7.235623 8.040158 18 6 0 -0.890798 7.007283 7.765124 19 6 0 2.997885 4.745097 11.268986 20 6 0 0.109868 6.429478 8.681378 21 6 0 -0.108306 6.399069 10.064162 22 6 0 0.832879 5.844389 10.916448 23 6 0 2.017656 5.316982 10.389954 24 6 0 2.251513 5.349735 9.010914 25 6 0 1.300891 5.903239 8.167525 26 6 0 0.061713 9.652644 2.750732 27 6 0 1.187200 9.326288 1.996234 28 6 0 1.312101 9.800870 0.700745 29 6 0 0.351373 10.601342 0.105455 30 6 0 -0.777128 10.933126 0.846808 31 6 0 -0.900388 10.457874 2.141111 32 1 0 4.041870 11.814083 5.978920 33 1 0 0.798817 12.522231 3.467315 34 1 0 0.906316 7.948036 5.319919 35 1 0 -2.219942 8.956320 4.135330 36 1 0 -2.757666 7.021950 8.945376 37 1 0 -1.011539 6.826254 10.485622 38 1 0 0.658294 5.826302 11.986009 39 1 0 3.170379 4.941366 8.606023 40 1 0 1.475835 5.924980 7.098393 41 1 0 1.960873 8.706611 2.429088 42 1 0 0.483681 10.955188 -0.909693 43 1 0 -1.560757 11.556275 0.432867 44 1 0 -0.945947 11.045291 4.899832 45 1 0 -0.211051 10.061035 6.177047 46 1 0 -0.493670 6.482365 3.614215 47 1 0 -2.269503 6.501835 3.599612 48 1 0 -1.364688 7.426074 2.389538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903355 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649584 4.244084 4.789669 0.000000 5 N 5.471317 3.867403 5.515795 2.842826 0.000000 6 N 5.991660 5.176766 6.095391 3.092845 1.352332 7 N 7.660127 5.277479 5.430585 4.462359 2.190548 8 N 2.553210 5.243424 7.422031 2.765267 4.374364 9 N 9.348975 12.643181 13.128479 8.981797 10.103828 10 C 7.267308 5.816249 5.999636 4.047444 2.083674 11 C 6.607548 3.972840 5.090426 3.777998 1.344267 12 C 4.096373 3.021111 5.802243 2.419222 1.447535 13 C 4.035570 2.884141 4.879366 1.404329 2.488509 14 C 2.848836 2.997885 5.891220 2.441212 3.846199 15 C 3.717749 3.809344 5.631870 2.953370 5.045469 16 C 1.733372 4.214878 7.179071 2.944605 4.279268 17 C 1.718069 6.317906 9.539664 4.986082 5.938745 18 C 2.539663 6.326330 8.791319 4.078908 5.341666 19 C 8.191770 11.531979 12.235174 7.952723 9.112573 20 C 3.986147 7.606789 9.483354 4.745818 6.033982 21 C 4.704414 8.679431 10.821090 6.055622 7.003098 22 C 6.078719 9.901793 11.612046 6.936532 7.901533 23 C 6.760750 10.171908 11.197743 6.738417 7.949493 24 C 6.292542 9.279723 9.911166 5.592475 7.110433 25 C 4.975521 7.966997 8.982821 4.463968 6.104098 26 C 5.264974 2.373995 3.622695 2.358612 2.976934 27 C 6.429323 3.622536 2.346878 2.646025 3.597215 28 C 7.599617 4.074954 1.344734 4.030299 4.596824 29 C 7.843137 3.614801 2.351431 4.943917 5.070030 30 C 6.923249 2.342293 3.608099 4.795640 4.648435 31 C 5.599398 1.354713 4.065252 3.684863 3.639238 32 H 8.067317 6.891084 6.626651 4.774064 3.125253 33 H 6.766844 3.347133 4.892626 4.257453 2.133256 34 H 4.128518 4.781988 5.735684 0.974172 3.236083 35 H 2.848597 2.275303 6.230485 3.357360 4.115253 36 H 2.454012 7.228610 10.618510 6.048646 6.864017 37 H 4.432424 8.683262 11.343807 6.556830 7.249538 38 H 6.777508 10.756088 12.651118 7.953395 8.739283 39 H 7.115037 9.725082 9.756128 5.781463 7.442488 40 H 4.914906 7.361446 7.990916 3.628476 5.628336 41 H 6.571788 4.511271 2.587184 2.247396 3.718468 42 H 8.877320 4.500973 2.596279 5.987312 6.031936 43 H 7.362409 2.555053 4.506449 5.765061 5.382039 44 H 4.131456 2.333048 6.145343 3.360446 2.075466 45 H 3.541331 3.867513 6.737414 2.709964 2.045606 46 H 4.208565 4.652435 5.517243 2.615168 5.169215 47 H 3.467430 4.385069 6.609641 3.938027 5.954659 48 H 4.613156 3.475266 4.914439 3.347491 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471099 6.430086 0.000000 9 N 9.126653 11.223833 7.624445 0.000000 10 C 1.320036 1.359443 5.757224 9.913701 0.000000 11 C 2.203451 1.321396 5.648801 11.281626 2.088133 12 C 2.437901 3.601951 3.345334 9.962379 3.474722 13 C 3.300932 4.375599 2.955872 9.968023 4.273116 14 C 4.630123 5.868084 2.474425 10.036911 5.726409 15 C 5.748102 6.878274 3.182445 10.375490 6.760768 16 C 4.755453 6.435874 1.302892 8.885142 6.014339 17 C 6.081181 8.070228 2.305129 7.760293 7.399301 18 C 5.278208 7.382663 1.379640 6.862140 6.585033 19 C 8.204193 10.357483 6.482195 1.159830 9.076426 20 C 5.642567 7.870186 2.463315 5.387535 6.872819 21 C 6.527337 8.778761 3.726323 4.831195 7.719674 22 C 7.234780 9.490170 4.871037 3.508660 8.321104 23 C 7.159147 9.373906 5.079614 2.595309 8.150782 24 C 6.359772 8.525846 4.247546 3.509391 7.349054 25 C 5.550445 7.734995 2.868463 4.832155 6.669673 26 C 3.994920 4.276675 4.420962 11.309311 4.591400 27 C 4.335454 4.331800 5.188051 11.483579 4.666932 28 C 5.397695 4.862271 6.539127 12.798235 5.478690 29 C 6.091507 5.321021 7.209252 13.882927 6.156660 30 C 5.855015 5.272338 6.682162 13.748318 6.099360 31 C 4.875186 4.768907 5.351401 12.526744 5.365512 32 H 2.099246 2.151316 6.390797 9.632759 1.080819 33 H 3.231603 2.148637 6.123375 12.218381 3.147733 34 H 3.263586 5.011594 1.927942 8.129933 4.385396 35 H 5.106357 6.101952 3.316545 10.930949 6.141944 36 H 6.952746 8.968067 3.347873 7.718480 8.260015 37 H 6.892595 9.098699 4.065745 5.634855 8.110345 38 H 8.053185 10.292495 5.827906 3.491085 9.109553 39 H 6.621162 8.673770 4.887692 3.492363 7.488114 40 H 5.162864 7.232312 2.525354 5.645729 6.252542 41 H 4.127741 4.409841 4.938403 10.682813 4.473074 42 H 7.027669 6.027965 8.283982 14.885505 6.964581 43 H 6.653982 5.950314 7.440821 14.657831 6.873018 44 H 3.262288 3.969331 4.037269 10.875530 4.124864 45 H 2.521363 4.195805 2.736935 9.113763 3.755221 46 H 5.644390 6.908415 3.002427 9.651958 6.641788 47 H 6.655783 7.875222 3.486589 10.576256 7.731736 48 H 6.075133 6.861188 4.184984 11.331894 6.939165 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345467 1.553561 0.000000 14 C 4.760687 2.549377 1.563860 0.000000 15 C 5.838849 3.921350 2.560202 1.535514 0.000000 16 C 5.442696 2.967951 2.521244 1.506466 2.487532 17 C 7.220301 4.774702 4.810336 3.917149 4.684115 18 C 6.667105 4.355002 4.256428 3.668952 4.359845 19 C 10.327628 8.891818 8.889470 8.909642 9.277418 20 C 7.370545 5.318429 5.261457 4.931489 5.495302 21 C 8.339231 6.338319 6.492120 6.137617 6.787283 22 C 9.209747 7.409938 7.554228 7.334112 7.902717 23 C 9.212891 7.603429 7.588081 7.528292 7.942796 24 C 8.345579 6.779626 6.570060 6.589329 6.879461 25 C 7.381649 5.594378 5.322441 5.229925 5.568360 26 C 3.218267 2.512376 1.526219 2.538084 3.003636 27 C 3.604333 3.567580 2.533092 3.629270 3.682442 28 C 4.236485 4.702372 3.806422 4.779021 4.685259 29 C 4.540018 5.064188 4.350954 5.133802 5.126513 30 C 4.234069 4.383328 3.849062 4.427638 4.659274 31 C 3.577125 3.107886 2.563009 3.125079 3.625372 32 H 3.131745 4.461319 5.201025 6.635852 7.615255 33 H 1.080481 2.855220 3.537846 4.813283 5.837755 34 H 4.371128 2.654323 1.924553 2.489225 3.077215 35 H 4.873960 2.750372 2.166518 1.092136 2.154568 36 H 8.144375 5.732731 5.869361 4.953831 5.684031 37 H 8.577651 6.487529 6.781229 6.303484 7.067213 38 H 10.037529 8.262279 8.510630 8.263541 8.883169 39 H 8.598894 7.242906 6.914826 7.064629 7.216582 40 H 6.848983 5.128787 4.619433 4.608407 4.789656 41 H 3.910028 3.807475 2.725249 3.871180 3.833237 42 H 5.363540 6.108753 5.433805 6.185485 6.094436 43 H 4.889612 5.066411 4.698339 5.102188 5.372343 44 H 2.734608 1.090390 2.190282 2.808453 4.227278 45 H 3.309231 1.090326 2.180528 2.761531 4.198281 46 H 6.021936 4.220151 2.781450 2.169406 1.092019 47 H 6.795421 4.715573 3.510935 2.171636 1.092362 48 H 5.800465 4.242459 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716958 3.034815 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202777 4.266843 1.435479 2.792227 24 C 5.538428 4.939307 3.764781 2.453884 2.420967 25 C 4.155797 3.756607 2.486834 3.720234 1.399825 26 C 3.866634 6.243156 5.748856 10.259911 6.750088 27 C 4.882332 7.241223 6.555605 10.499991 7.365005 28 C 6.138017 8.535041 7.909636 11.835980 8.746551 29 C 6.585709 8.991331 8.551654 12.881151 9.539876 30 C 5.874076 8.213805 7.955392 12.695047 9.080204 31 C 4.527635 6.847963 6.598196 11.452093 7.747495 32 H 6.810113 8.017897 7.115270 8.890740 7.194296 33 H 5.698026 7.609677 7.193094 11.233244 8.048772 34 H 2.454475 4.196852 3.177053 7.072826 3.773560 35 H 2.120030 4.267153 4.329062 9.790259 5.699079 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822896 2.753585 2.729186 4.584796 2.161083 38 H 6.859610 5.077238 4.648684 2.675222 3.403700 39 H 6.179888 5.875671 4.633387 2.675751 3.403951 40 H 3.778463 4.022942 2.686421 4.593757 2.150866 41 H 4.904323 7.144038 6.284348 9.742319 6.906713 42 H 7.650923 10.059151 9.629518 13.899881 10.611807 43 H 6.517579 8.772649 8.654719 13.586568 9.854591 44 H 3.356903 5.096174 4.951611 9.788379 6.059750 45 H 2.578857 3.930225 3.508482 8.030212 4.422993 46 H 2.771845 4.806178 4.202772 8.590958 5.103254 47 H 2.697498 4.501170 4.416764 9.468411 5.611684 48 H 3.440343 5.716551 5.412660 10.250087 6.538714 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006305 9.043032 8.998966 7.905703 6.703376 27 C 8.679770 9.582243 9.339096 8.133355 7.057976 28 C 10.062971 10.965582 10.699711 9.473859 8.422853 29 C 10.818792 11.821084 11.682118 10.511761 9.379271 30 C 10.293912 11.396711 11.420312 10.344059 9.121997 31 C 8.937339 10.064541 10.148259 9.122596 7.868163 32 H 7.952078 8.385348 8.109685 7.361125 6.873211 33 H 9.046235 10.004215 10.065987 9.180768 8.133579 34 H 5.092799 5.979286 5.819173 4.710007 3.527853 35 H 6.793349 8.061476 8.385842 7.534765 6.162481 36 H 2.942579 4.261899 5.272325 5.281332 4.281174 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240182 9.027733 8.652641 7.394154 6.420602 42 H 11.896814 12.887972 12.721025 11.531036 10.420457 43 H 11.021263 12.176231 12.283216 11.253330 9.998539 44 H 6.997094 8.149434 8.469823 7.717779 6.493597 45 H 5.341368 6.428982 6.724712 6.024232 4.851313 46 H 6.461986 7.449117 7.319529 6.159808 4.928333 47 H 6.817019 7.974528 8.117411 7.144867 5.828539 48 H 7.844304 8.946465 8.938411 7.825006 6.542895 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561894 5.495457 6.274057 7.041882 7.094885 33 H 3.048170 3.539629 3.914483 3.897708 3.446145 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758248 4.039954 4.998497 5.055458 4.099251 36 H 7.296785 8.316400 9.605172 10.031071 9.209052 37 H 8.304750 9.118900 10.487681 11.129092 10.479890 38 H 10.014347 10.598360 11.982563 12.807918 12.337823 39 H 8.132920 8.176175 9.463688 10.594422 10.568321 40 H 5.898930 6.138748 7.481926 8.487282 8.321038 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751995 3.992014 4.927443 4.986600 4.058089 45 H 3.461332 4.469246 5.690128 6.121478 5.430694 46 H 3.332375 3.678462 4.770911 5.476447 5.248634 47 H 4.010332 4.743116 5.667005 5.990332 5.425998 48 H 2.668838 3.205875 3.956877 4.271326 3.876164 31 32 33 34 35 31 C 0.000000 32 H 6.402655 0.000000 33 H 2.984574 4.162574 0.000000 34 H 4.434894 5.021185 4.936289 0.000000 35 H 2.823614 7.125723 4.719626 3.491902 0.000000 36 H 7.845577 8.831653 8.538783 5.237016 5.212243 37 H 9.101202 8.409860 9.218360 5.623260 6.806146 38 H 10.991040 9.131661 10.836205 7.000001 8.928293 39 H 9.423274 7.409143 9.460451 4.996451 8.072330 40 H 7.125181 6.520681 7.560872 2.753194 5.623836 41 H 3.366997 5.156378 4.121559 3.169295 4.522481 42 H 3.386794 7.800730 4.659736 6.930343 6.062781 43 H 2.135572 7.887623 3.963399 6.556608 4.571928 44 H 2.820936 5.160793 2.697713 3.633227 2.563461 45 H 4.113569 4.604321 3.797363 2.539279 3.069959 46 H 4.259122 7.388515 6.178355 2.649071 3.061377 47 H 4.433051 8.585716 6.758495 3.890602 2.512757 48 H 3.077190 7.833847 5.640316 3.743934 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726923 2.457520 0.000000 39 H 6.291716 4.957230 4.303252 0.000000 40 H 4.747337 4.297981 4.956501 2.472231 0.000000 41 H 8.219775 8.790831 10.066162 7.334473 5.456660 42 H 11.095003 12.212166 13.879305 11.572954 9.508775 43 H 9.718822 11.123516 13.085559 11.530011 9.239134 44 H 5.986320 7.000402 8.945688 8.242444 6.075877 45 H 4.835797 5.446871 7.241046 6.598863 4.560856 46 H 5.817053 6.899469 8.476105 6.381072 4.040930 47 H 5.393146 7.007486 8.908423 7.555894 5.157692 48 H 6.714367 8.125951 9.937001 8.086118 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474774 5.983523 4.537937 0.000000 45 H 4.538603 7.176633 6.087122 1.772036 0.000000 46 H 3.518035 6.436390 6.083109 4.762107 4.410766 47 H 4.911949 6.909863 6.006493 4.907685 4.852660 48 H 3.563803 5.172624 4.574446 4.424438 4.755957 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729768 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 3126.4898461037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473904647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000019 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3091 1623. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3674 3574. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 0.000001910 0.000001204 2 9 0.000000444 0.000001826 0.000001224 3 9 -0.000001474 -0.000000465 -0.000000676 4 8 -0.000000397 -0.000000387 -0.000000216 5 7 0.000001621 -0.000000509 -0.000000027 6 7 0.000001574 -0.000001024 -0.000000181 7 7 0.000002197 -0.000001430 -0.000000464 8 7 -0.000000412 0.000000300 0.000000174 9 7 -0.000000106 -0.000003161 -0.000001961 10 6 0.000001933 -0.000001652 -0.000000457 11 6 0.000001687 -0.000000539 0.000000167 12 6 0.000000976 0.000000286 0.000000457 13 6 -0.000000113 0.000000573 0.000000250 14 6 -0.000000564 0.000001185 0.000000608 15 6 -0.000001695 0.000001430 0.000000453 16 6 -0.000000181 0.000001050 0.000000666 17 6 0.000000136 0.000001235 0.000000872 18 6 0.000000007 0.000000444 0.000000070 19 6 -0.000000200 -0.000002426 -0.000001679 20 6 -0.000000083 -0.000000329 -0.000000229 21 6 0.000000434 -0.000000419 -0.000000085 22 6 0.000000437 -0.000001170 -0.000000604 23 6 -0.000000026 -0.000001829 -0.000001115 24 6 -0.000000608 -0.000001689 -0.000001168 25 6 -0.000000474 -0.000001013 -0.000000801 26 6 -0.000000302 0.000000601 0.000000261 27 6 -0.000000800 0.000000004 -0.000000227 28 6 -0.000001080 0.000000104 -0.000000115 29 6 -0.000000789 0.000000817 0.000000239 30 6 -0.000000282 0.000001356 0.000000812 31 6 -0.000000144 0.000001246 0.000000760 32 1 0.000002226 -0.000002332 -0.000000917 33 1 0.000001750 -0.000000010 0.000000366 34 1 -0.000000415 -0.000000302 -0.000000337 35 1 -0.000000264 0.000001740 0.000001053 36 1 0.000000431 0.000001377 0.000000989 37 1 0.000000879 0.000000051 0.000000272 38 1 0.000000812 -0.000001206 -0.000000530 39 1 -0.000000991 -0.000002208 -0.000001646 40 1 -0.000000961 -0.000000928 -0.000000820 41 1 -0.000001056 -0.000000513 -0.000000595 42 1 -0.000000957 0.000000863 0.000000313 43 1 -0.000000077 0.000001915 0.000001181 44 1 0.000001338 0.000000836 0.000000874 45 1 0.000001231 0.000000254 0.000000418 46 1 -0.000001941 0.000000774 0.000000011 47 1 -0.000001949 0.000001883 0.000000686 48 1 -0.000001852 0.000001482 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000360 RMS 0.000000084 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= 1.50D-10 DEPred=-1.14D-11 R=-1.31D+01 Trust test=-1.31D+01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00050 0.00328 0.00390 0.00554 0.00825 Eigenvalues --- 0.01025 0.01261 0.01528 0.01613 0.01806 Eigenvalues --- 0.01920 0.02006 0.02074 0.02100 0.02144 Eigenvalues --- 0.02167 0.02171 0.02200 0.02210 0.02214 Eigenvalues --- 0.02222 0.02233 0.02241 0.02242 0.02250 Eigenvalues --- 0.02268 0.02278 0.02291 0.02469 0.02493 Eigenvalues --- 0.02799 0.03275 0.03653 0.04242 0.04437 Eigenvalues --- 0.04696 0.05024 0.05527 0.05569 0.05656 Eigenvalues --- 0.05980 0.06373 0.06616 0.07226 0.08155 Eigenvalues --- 0.08341 0.08472 0.09130 0.09639 0.13099 Eigenvalues --- 0.14533 0.15493 0.15910 0.15977 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16025 0.16071 0.16643 0.18159 0.18351 Eigenvalues --- 0.19071 0.19833 0.21691 0.21945 0.22385 Eigenvalues --- 0.22945 0.23033 0.23453 0.23845 0.24013 Eigenvalues --- 0.24459 0.24680 0.24929 0.24991 0.25047 Eigenvalues --- 0.25385 0.25658 0.25909 0.26772 0.26992 Eigenvalues --- 0.27994 0.28750 0.29598 0.30116 0.30500 Eigenvalues --- 0.31330 0.32749 0.34202 0.34568 0.34622 Eigenvalues --- 0.34660 0.34800 0.35015 0.35106 0.35345 Eigenvalues --- 0.35471 0.35505 0.35550 0.35576 0.35616 Eigenvalues --- 0.35654 0.35902 0.35969 0.36092 0.36591 Eigenvalues --- 0.38553 0.40463 0.40668 0.42071 0.42620 Eigenvalues --- 0.43132 0.43615 0.45297 0.45887 0.46641 Eigenvalues --- 0.46776 0.47047 0.47184 0.47294 0.47759 Eigenvalues --- 0.48086 0.48357 0.49886 0.51900 0.52642 Eigenvalues --- 0.53187 0.53854 0.54555 0.56644 0.59645 Eigenvalues --- 0.64541 0.66941 1.28332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.64218236D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.60708 0.45730 -0.03429 0.14051 -0.17060 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 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 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0.00000 0.00000 -0.01466 D70 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83204 0.00000 0.00001 0.00000 0.00000 2.83204 D74 -0.30739 0.00000 0.00001 0.00000 0.00001 -0.30739 D75 -0.32080 0.00000 0.00001 0.00000 0.00001 -0.32079 D76 2.82296 0.00000 0.00001 0.00000 0.00001 2.82297 D77 3.13245 0.00000 0.00000 0.00000 0.00000 3.13246 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13610 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.061943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.927268 6.676617 2 9 0 -2.008219 10.811958 2.835796 3 9 0 2.410648 9.471208 -0.001268 4 8 0 1.072975 8.393575 4.469781 5 7 0 1.117555 11.168658 5.085048 6 7 0 2.150456 10.905441 5.917296 7 7 0 2.702058 12.547923 4.464180 8 7 0 -0.511188 7.358206 6.485999 9 7 0 3.789602 4.282754 11.979357 10 6 0 3.071513 11.757077 5.506365 11 6 0 1.466661 12.143164 4.227425 12 6 0 -0.104994 10.395899 5.144850 13 6 0 -0.064651 9.168944 4.192745 14 6 0 -1.365123 8.318988 4.371650 15 6 0 -1.373244 7.103708 3.433125 16 6 0 -1.499126 7.858963 5.799886 17 6 0 -2.209183 7.235624 8.040156 18 6 0 -0.890798 7.007283 7.765122 19 6 0 2.997892 4.745109 11.268985 20 6 0 0.109869 6.429479 8.681376 21 6 0 -0.108306 6.399066 10.064159 22 6 0 0.832880 5.844390 10.916445 23 6 0 2.017660 5.316990 10.389952 24 6 0 2.251519 5.349745 9.010913 25 6 0 1.300895 5.903246 8.167523 26 6 0 0.061709 9.652644 2.750729 27 6 0 1.187195 9.326286 1.996230 28 6 0 1.312096 9.800870 0.700742 29 6 0 0.351369 10.601346 0.105454 30 6 0 -0.777130 10.933130 0.846808 31 6 0 -0.900390 10.457876 2.141111 32 1 0 4.041861 11.814078 5.978961 33 1 0 0.798849 12.522204 3.467297 34 1 0 0.906313 7.948033 5.319915 35 1 0 -2.219946 8.956319 4.135328 36 1 0 -2.757665 7.021954 8.945375 37 1 0 -1.011542 6.826246 10.485619 38 1 0 0.658294 5.826301 11.986006 39 1 0 3.170387 4.941382 8.606022 40 1 0 1.475839 5.924989 7.098391 41 1 0 1.960867 8.706606 2.429082 42 1 0 0.483677 10.955194 -0.909694 43 1 0 -1.560758 11.556282 0.432869 44 1 0 -0.945945 11.045295 4.899826 45 1 0 -0.211058 10.061034 6.177044 46 1 0 -0.493675 6.482362 3.614215 47 1 0 -2.269508 6.501836 3.599608 48 1 0 -1.364689 7.426073 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903352 0.000000 3 F 8.727877 5.419680 0.000000 4 O 4.649582 4.244083 4.789670 0.000000 5 N 5.471311 3.867407 5.515799 2.842821 0.000000 6 N 5.991645 5.176771 6.095418 3.092853 1.352332 7 N 7.660122 5.277492 5.430591 4.462349 2.190548 8 N 2.553210 5.243423 7.422030 2.765266 4.374359 9 N 9.348977 12.643177 13.128478 8.981795 10.103811 10 C 7.267296 5.816259 5.999663 4.047445 2.083674 11 C 6.607547 3.972850 5.090413 3.777982 1.344267 12 C 4.096369 3.021109 5.802244 2.419222 1.447536 13 C 4.035568 2.884140 4.879366 1.404329 2.488509 14 C 2.848834 2.997885 5.891219 2.441212 3.846199 15 C 3.717749 3.809345 5.631869 2.953371 5.045469 16 C 1.733371 4.214876 7.179070 2.944604 4.279263 17 C 1.718069 6.317904 9.539663 4.986080 5.938738 18 C 2.539664 6.326328 8.791318 4.078907 5.341659 19 C 8.191771 11.531976 12.235173 7.952721 9.112558 20 C 3.986148 7.606788 9.483354 4.745817 6.033972 21 C 4.704414 8.679430 10.821091 6.055622 7.003092 22 C 6.078720 9.901791 11.612046 6.936532 7.901523 23 C 6.760751 10.171905 11.197741 6.738415 7.949479 24 C 6.292543 9.279720 9.911164 5.592472 7.110417 25 C 4.975523 7.966995 8.982820 4.463965 6.104083 26 C 5.264972 2.373994 3.622695 2.358612 2.976937 27 C 6.429321 3.622536 2.346878 2.646025 3.597219 28 C 7.599615 4.074954 1.344734 4.030299 4.596829 29 C 7.843135 3.614801 2.351431 4.943917 5.070034 30 C 6.923247 2.342293 3.608099 4.795640 4.648439 31 C 5.599396 1.354713 4.065252 3.684863 3.639242 32 H 8.067302 6.891095 6.626690 4.774071 3.125253 33 H 6.766849 3.347142 4.892587 4.257428 2.133256 34 H 4.128516 4.781987 5.735684 0.974172 3.236080 35 H 2.848597 2.275303 6.230484 3.357360 4.115255 36 H 2.454012 7.228606 10.618508 6.048643 6.864008 37 H 4.432423 8.683262 11.343809 6.556831 7.249535 38 H 6.777508 10.756087 12.651119 7.953395 8.739274 39 H 7.115038 9.725077 9.756124 5.781459 7.442469 40 H 4.914908 7.361443 7.990913 3.628472 5.628320 41 H 6.571786 4.511271 2.587183 2.247397 3.718472 42 H 8.877318 4.500973 2.596280 5.987313 6.031940 43 H 7.362409 2.555054 4.506448 5.765061 5.382043 44 H 4.131459 2.333043 6.145339 3.360446 2.075466 45 H 3.541323 3.867507 6.737416 2.709965 2.045605 46 H 4.208563 4.652438 5.517246 2.615171 5.169215 47 H 3.467432 4.385069 6.609639 3.938028 5.954659 48 H 4.613157 3.475270 4.914436 3.347489 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471090 6.430075 0.000000 9 N 9.126630 11.223799 7.624446 0.000000 10 C 1.320036 1.359443 5.757213 9.913667 0.000000 11 C 2.203451 1.321397 5.648793 11.281602 2.088133 12 C 2.437901 3.601952 3.345333 9.962375 3.474723 13 C 3.300939 4.375598 2.955872 9.968021 4.273121 14 C 4.630125 5.868084 2.474425 10.036911 5.726410 15 C 5.748108 6.878273 3.182444 10.375492 6.760772 16 C 4.755445 6.435869 1.302893 8.885143 6.014332 17 C 6.081163 8.070218 2.305128 7.760295 7.399283 18 C 5.278193 7.382650 1.379639 6.862141 6.585016 19 C 8.204170 10.357451 6.482196 1.159830 9.076393 20 C 5.642550 7.870168 2.463316 5.387536 6.872797 21 C 6.527319 8.778745 3.726324 4.831195 7.719652 22 C 7.234759 9.490148 4.871038 3.508660 8.321077 23 C 7.159125 9.373877 5.079615 2.595309 8.150752 24 C 6.359751 8.525815 4.247547 3.509392 7.349024 25 C 5.550427 7.734969 2.868463 4.832156 6.669648 26 C 3.994935 4.276681 4.420961 11.309309 4.591415 27 C 4.335477 4.331805 5.188051 11.483578 4.666953 28 C 5.397718 4.862279 6.539126 12.798234 5.478714 29 C 6.091527 5.321033 7.209252 13.882925 6.156682 30 C 5.855030 5.272351 6.682161 13.748315 6.099378 31 C 4.875198 4.768918 5.351400 12.526741 5.365527 32 H 2.099247 2.151316 6.390785 9.632717 1.080819 33 H 3.231603 2.148638 6.123368 12.218359 3.147733 34 H 3.263590 5.011584 1.927941 8.129932 4.385394 35 H 5.106358 6.101957 3.316546 10.930950 6.141948 36 H 6.952725 8.968056 3.347873 7.718482 8.259994 37 H 6.892578 9.098689 4.065746 5.634855 8.110327 38 H 8.053164 10.292475 5.827907 3.491084 9.109527 39 H 6.621142 8.673734 4.887692 3.492364 7.488081 40 H 5.162848 7.232284 2.525354 5.645729 6.252518 41 H 4.127767 4.409842 4.938402 10.682813 4.473095 42 H 7.027689 6.027978 8.283982 14.885504 6.964605 43 H 6.653994 5.950330 7.440821 14.657829 6.873036 44 H 3.262285 3.969333 4.037274 10.875529 4.124863 45 H 2.521357 4.195804 2.736934 9.113761 3.755216 46 H 5.644399 6.908414 3.002425 9.651960 6.641793 47 H 6.655787 7.875222 3.486590 10.576263 7.731739 48 H 6.075141 6.861190 4.184983 11.331895 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345461 1.553561 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838843 3.921350 2.560202 1.535514 0.000000 16 C 5.442693 2.967949 2.521244 1.506466 2.487532 17 C 7.220297 4.774699 4.810334 3.917148 4.684115 18 C 6.667097 4.355001 4.256427 3.668951 4.359845 19 C 10.327606 8.891814 8.889468 8.909643 9.277419 20 C 7.370533 5.318428 5.261457 4.931489 5.495302 21 C 8.339223 6.338320 6.492121 6.137618 6.787282 22 C 9.209735 7.409937 7.554228 7.334112 7.902718 23 C 9.212871 7.603426 7.588079 7.528292 7.942798 24 C 8.345555 6.779621 6.570058 6.589329 6.879463 25 C 7.381628 5.594374 5.322440 5.229925 5.568362 26 C 3.218262 2.512375 1.526218 2.538084 3.003636 27 C 3.604322 3.567581 2.533092 3.629269 3.682440 28 C 4.236476 4.702371 3.806422 4.779021 4.685259 29 C 4.540014 5.064187 4.350953 5.133803 5.126515 30 C 4.234070 4.383325 3.849061 4.427638 4.659277 31 C 3.577127 3.107884 2.563008 3.125079 3.625374 32 H 3.131745 4.461320 5.201033 6.635855 7.615263 33 H 1.080481 2.855221 3.537832 4.813278 5.837743 34 H 4.371115 2.654324 1.924553 2.489223 3.077213 35 H 4.873964 2.750372 2.166518 1.092136 2.154568 36 H 8.144370 5.732727 5.869359 4.953830 5.684031 37 H 8.577651 6.487532 6.781231 6.303484 7.067212 38 H 10.037519 8.262279 8.510630 8.263542 8.883169 39 H 8.598864 7.242900 6.914822 7.064629 7.216585 40 H 6.848958 5.128781 4.619430 4.608407 4.789659 41 H 3.910014 3.807478 2.725250 3.871179 3.833234 42 H 5.363537 6.108751 5.433805 6.185485 6.094438 43 H 4.889617 5.066409 4.698339 5.102189 5.372347 44 H 2.734613 1.090390 2.190282 2.808456 4.227281 45 H 3.309233 1.090326 2.180528 2.761528 4.198279 46 H 6.021929 4.220153 2.781453 2.169407 1.092019 47 H 6.795417 4.715572 3.510935 2.171636 1.092362 48 H 5.800460 4.242459 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613746 5.702315 0.000000 20 C 3.596564 2.537526 1.474691 4.227706 0.000000 21 C 4.716959 3.034815 2.503557 3.719630 1.400220 22 C 5.972933 4.411658 3.775477 2.453564 2.420870 23 C 6.316495 5.202779 4.266844 1.435479 2.792227 24 C 5.538429 4.939309 3.764782 2.453884 2.420967 25 C 4.155797 3.756608 2.486834 3.720234 1.399825 26 C 3.866633 6.243154 5.748855 10.259909 6.750087 27 C 4.882331 7.241222 6.555604 10.499989 7.365005 28 C 6.138016 8.535039 7.909635 11.835978 8.746550 29 C 6.585708 8.991329 8.551653 12.881149 9.539876 30 C 5.874075 8.213804 7.955391 12.695044 9.080203 31 C 4.527634 6.847962 6.598195 11.452091 7.747495 32 H 6.810105 8.017875 7.115250 8.890700 7.194270 33 H 5.698023 7.609679 7.193091 11.233224 8.048764 34 H 2.454473 4.196850 3.177051 7.072825 3.773559 35 H 2.120030 4.267153 4.329062 9.790259 5.699080 36 H 3.489786 1.079772 2.208711 6.611325 2.939978 37 H 4.822897 2.753584 2.729187 4.584796 2.161083 38 H 6.859610 5.077239 4.648685 2.675222 3.403700 39 H 6.179889 5.875672 4.633388 2.675752 3.403951 40 H 3.778464 4.022944 2.686422 4.593758 2.150866 41 H 4.904322 7.144037 6.284347 9.742318 6.906713 42 H 7.650922 10.059150 9.629517 13.899879 10.611807 43 H 6.517579 8.772648 8.654719 13.586566 9.854591 44 H 3.356908 5.096178 4.951616 9.788379 6.059754 45 H 2.578853 3.930220 3.508480 8.030210 4.422992 46 H 2.771844 4.806176 4.202770 8.590959 5.103252 47 H 2.697500 4.501172 4.416766 9.468418 5.611687 48 H 3.440343 5.716551 5.412660 10.250088 6.538714 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006306 9.043031 8.998964 7.905700 6.703374 27 C 8.679771 9.582243 9.339095 8.133353 7.057973 28 C 10.062971 10.965581 10.699710 9.473857 8.422851 29 C 10.818792 11.821084 11.682116 10.511759 9.379270 30 C 10.293912 11.396710 11.420310 10.344056 9.121995 31 C 8.937339 10.064540 10.148256 9.122593 7.868161 32 H 7.952050 8.385314 8.109648 7.361091 6.873183 33 H 9.046233 10.004208 10.065971 9.180745 8.133559 34 H 5.092800 5.979286 5.819172 4.710005 3.527850 35 H 6.793350 8.061477 8.385842 7.534766 6.162482 36 H 2.942579 4.261899 5.272327 5.281335 4.281176 37 H 1.084411 2.133435 3.385716 3.873291 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240184 9.027734 8.652640 7.394153 6.420600 42 H 11.896814 12.887972 12.721024 11.531034 10.420455 43 H 11.021263 12.176230 12.283214 11.253328 9.998538 44 H 6.997101 8.149438 8.469824 7.717778 6.493597 45 H 5.341370 6.428983 6.724710 6.024229 4.851310 46 H 6.461983 7.449115 7.319529 6.159810 4.928333 47 H 6.817021 7.974532 8.117416 7.144873 5.828545 48 H 7.844303 8.946464 8.938410 7.825007 6.542895 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561914 5.495486 6.274091 7.041912 7.094909 33 H 3.048150 3.539596 3.914448 3.897681 3.446132 34 H 3.196837 3.609066 4.993438 5.876958 5.635021 35 H 2.758247 4.039953 4.998496 5.055458 4.099251 36 H 7.296782 8.316398 9.605171 10.031069 9.209050 37 H 8.304752 9.118902 10.487683 11.129094 10.479891 38 H 10.014347 10.598361 11.982564 12.807918 12.337823 39 H 8.132916 8.176172 9.463684 10.594419 10.568317 40 H 5.898927 6.138744 7.481924 8.487280 8.321036 41 H 2.145984 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992011 4.927439 4.986594 4.058082 45 H 3.461332 4.469248 5.690129 6.121476 5.430691 46 H 3.332378 3.678465 4.770915 5.476453 5.248640 47 H 4.010331 4.743114 5.667004 5.990333 5.425999 48 H 2.668837 3.205871 3.956875 4.271328 3.876169 31 32 33 34 35 31 C 0.000000 32 H 6.402673 0.000000 33 H 2.984565 4.162574 0.000000 34 H 4.434893 5.021186 4.936272 0.000000 35 H 2.823614 7.125727 4.719631 3.491902 0.000000 36 H 7.845574 8.831626 8.538786 5.237014 5.212242 37 H 9.101203 8.409835 9.218367 5.623262 6.806148 38 H 10.991039 9.131626 10.836202 7.000002 8.928294 39 H 9.423270 7.409108 9.460420 4.996447 8.072330 40 H 7.125178 6.520657 7.560847 2.753188 5.623836 41 H 3.366997 5.156409 4.121524 3.169295 4.522480 42 H 3.386794 7.800764 4.659710 6.930343 6.062781 43 H 2.135573 7.887644 3.963395 6.556608 4.571929 44 H 2.820930 5.160791 2.697722 3.633231 2.563465 45 H 4.113565 4.604316 3.797367 2.539284 3.069956 46 H 4.259127 7.388525 6.178340 2.649069 3.061378 47 H 4.433052 8.585721 6.758487 3.890601 2.512755 48 H 3.077193 7.833859 5.640303 3.743930 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336578 0.000000 38 H 4.726923 2.457520 0.000000 39 H 6.291720 4.957230 4.303252 0.000000 40 H 4.747340 4.297981 4.956500 2.472231 0.000000 41 H 8.219773 8.790834 10.066164 7.334470 5.456656 42 H 11.095001 12.212168 13.879305 11.572951 9.508773 43 H 9.718820 11.123518 13.085559 11.530007 9.239132 44 H 5.986323 7.000411 8.945693 8.242441 6.075875 45 H 4.835790 5.446874 7.241048 6.598859 4.560852 46 H 5.817050 6.899466 8.476103 6.381074 4.040932 47 H 5.393148 7.007486 8.908425 7.555902 5.157700 48 H 6.714367 8.125951 9.937000 8.086118 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518630 0.000000 44 H 4.474774 5.983515 4.537930 0.000000 45 H 4.538607 7.176631 6.087118 1.772037 0.000000 46 H 3.518037 6.436396 6.083115 4.762111 4.410766 47 H 4.911947 6.909864 6.006495 4.907688 4.852657 48 H 3.563798 5.172626 4.574452 4.424441 4.755955 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729769 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 3126.4902045496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4477489031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000004 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2408 74. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000067 0.000001753 0.000001426 2 9 0.000000305 0.000001970 0.000001309 3 9 -0.000001533 -0.000000452 -0.000000644 4 8 -0.000000261 -0.000000259 -0.000000599 5 7 0.000001327 -0.000000911 -0.000000039 6 7 0.000001778 -0.000001319 -0.000000232 7 7 0.000002184 -0.000001744 -0.000000782 8 7 -0.000000358 0.000000448 -0.000000068 9 7 -0.000000008 -0.000003193 -0.000001893 10 6 0.000001794 -0.000001376 -0.000000450 11 6 0.000001597 0.000000048 0.000000502 12 6 0.000001527 0.000000539 0.000000281 13 6 -0.000000195 0.000000282 0.000000668 14 6 -0.000000408 0.000001369 0.000000356 15 6 -0.000001998 0.000001233 0.000000415 16 6 0.000000016 0.000000843 0.000000733 17 6 0.000000171 0.000001244 0.000000927 18 6 -0.000000180 0.000000407 0.000000351 19 6 -0.000000302 -0.000002391 -0.000001755 20 6 -0.000000238 -0.000000249 -0.000000277 21 6 0.000000434 -0.000000331 -0.000000159 22 6 0.000000241 -0.000001070 -0.000000504 23 6 0.000000099 -0.000001923 -0.000000953 24 6 -0.000000728 -0.000001645 -0.000001498 25 6 -0.000000361 -0.000001047 -0.000000796 26 6 -0.000000046 0.000000645 0.000000146 27 6 -0.000000785 0.000000005 -0.000000280 28 6 -0.000001123 0.000000134 -0.000000261 29 6 -0.000000809 0.000000830 0.000000391 30 6 -0.000000212 0.000001368 0.000000646 31 6 -0.000000171 0.000001175 0.000000479 32 1 0.000002215 -0.000002451 -0.000000924 33 1 0.000001783 0.000000111 0.000000496 34 1 -0.000000527 -0.000000315 -0.000000079 35 1 -0.000000180 0.000001664 0.000001112 36 1 0.000000425 0.000001309 0.000001001 37 1 0.000000919 0.000000050 0.000000280 38 1 0.000000833 -0.000001181 -0.000000542 39 1 -0.000000969 -0.000002241 -0.000001632 40 1 -0.000000961 -0.000000967 -0.000000840 41 1 -0.000001089 -0.000000517 -0.000000504 42 1 -0.000000896 0.000000836 0.000000329 43 1 -0.000000117 0.000001914 0.000001263 44 1 0.000001254 0.000000748 0.000000986 45 1 0.000001149 0.000000331 0.000000382 46 1 -0.000001836 0.000000830 0.000000048 47 1 -0.000001874 0.000001948 0.000000690 48 1 -0.000001819 0.000001547 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000395 RMS 0.000000097 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= -1.77D-10 DEPred=-1.06D-11 R= 1.67D+01 Trust test= 1.67D+01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00202 0.00338 0.00388 0.00528 0.00867 Eigenvalues --- 0.01107 0.01183 0.01325 0.01631 0.01701 Eigenvalues --- 0.01809 0.01978 0.02069 0.02100 0.02142 Eigenvalues --- 0.02158 0.02172 0.02202 0.02208 0.02211 Eigenvalues --- 0.02220 0.02236 0.02241 0.02245 0.02251 Eigenvalues --- 0.02270 0.02274 0.02292 0.02343 0.02469 Eigenvalues --- 0.02495 0.03064 0.03572 0.04267 0.04389 Eigenvalues --- 0.04833 0.05072 0.05436 0.05578 0.05643 Eigenvalues --- 0.05891 0.06485 0.06690 0.07054 0.07257 Eigenvalues --- 0.08253 0.08440 0.08861 0.09623 0.12997 Eigenvalues --- 0.14134 0.15579 0.15924 0.15946 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16014 0.16067 0.16452 0.17278 0.18645 Eigenvalues --- 0.19230 0.19749 0.21358 0.22021 0.22358 Eigenvalues --- 0.22944 0.23111 0.23481 0.23897 0.23927 Eigenvalues --- 0.24685 0.24874 0.24935 0.24991 0.25085 Eigenvalues --- 0.25255 0.25840 0.26122 0.26531 0.27766 Eigenvalues --- 0.28224 0.29265 0.29512 0.30439 0.30768 Eigenvalues --- 0.32671 0.33368 0.34418 0.34578 0.34621 Eigenvalues --- 0.34641 0.34774 0.34928 0.35032 0.35419 Eigenvalues --- 0.35502 0.35561 0.35572 0.35593 0.35629 Eigenvalues --- 0.35817 0.35919 0.36002 0.36418 0.37367 Eigenvalues --- 0.38338 0.40550 0.41730 0.42563 0.42977 Eigenvalues --- 0.43260 0.44247 0.45520 0.45877 0.46528 Eigenvalues --- 0.46840 0.46991 0.47161 0.47467 0.47845 Eigenvalues --- 0.48079 0.48370 0.50367 0.51192 0.52250 Eigenvalues --- 0.53432 0.53496 0.54215 0.56293 0.59634 Eigenvalues --- 0.63971 0.67268 1.28120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.42835703D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24564 0.19888 0.22254 0.18967 0.14327 Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.710211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992862 7.927269 6.676621 2 9 0 -2.008219 10.811953 2.835792 3 9 0 2.410656 9.471208 -0.001262 4 8 0 1.072978 8.393578 4.469786 5 7 0 1.117553 11.168668 5.085043 6 7 0 2.150464 10.905448 5.917277 7 7 0 2.702045 12.547941 4.464165 8 7 0 -0.511186 7.358209 6.486004 9 7 0 3.789593 4.282729 11.979354 10 6 0 3.071514 11.757089 5.506341 11 6 0 1.466645 12.143183 4.227425 12 6 0 -0.104993 10.395904 5.144850 13 6 0 -0.064648 9.168946 4.192748 14 6 0 -1.365120 8.318991 4.371654 15 6 0 -1.373240 7.103710 3.433129 16 6 0 -1.499123 7.858965 5.799890 17 6 0 -2.209183 7.235626 8.040160 18 6 0 -0.890797 7.007285 7.765126 19 6 0 2.997884 4.745091 11.268984 20 6 0 0.109869 6.429479 8.681379 21 6 0 -0.108306 6.399066 10.064163 22 6 0 0.832878 5.844383 10.916447 23 6 0 2.017655 5.316978 10.389953 24 6 0 2.251514 5.349735 9.010913 25 6 0 1.300892 5.903241 8.167525 26 6 0 0.061713 9.652644 2.750731 27 6 0 1.187201 9.326288 1.996235 28 6 0 1.312102 9.800868 0.700745 29 6 0 0.351373 10.601338 0.105453 30 6 0 -0.777129 10.933121 0.846805 31 6 0 -0.900389 10.457871 2.141109 32 1 0 4.041867 11.814088 5.978925 33 1 0 0.798822 12.522228 3.467308 34 1 0 0.906316 7.948041 5.319922 35 1 0 -2.219943 8.956321 4.135331 36 1 0 -2.757664 7.021953 8.945379 37 1 0 -1.011540 6.826249 10.485623 38 1 0 0.658293 5.826294 11.986008 39 1 0 3.170379 4.941367 8.606022 40 1 0 1.475836 5.924985 7.098393 41 1 0 1.960875 8.706613 2.429090 42 1 0 0.483681 10.955183 -0.909696 43 1 0 -1.560759 11.556269 0.432863 44 1 0 -0.945948 11.045295 4.899828 45 1 0 -0.211054 10.061041 6.177046 46 1 0 -0.493668 6.482367 3.614219 47 1 0 -2.269502 6.501836 3.599614 48 1 0 -1.364686 7.426074 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903355 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649583 4.244084 4.789670 0.000000 5 N 5.471316 3.867405 5.515795 2.842825 0.000000 6 N 5.991657 5.176768 6.095396 3.092846 1.352332 7 N 7.660126 5.277484 5.430584 4.462356 2.190548 8 N 2.553210 5.243424 7.422031 2.765267 4.374366 9 N 9.348975 12.643184 13.128478 8.981797 10.103834 10 C 7.267306 5.816253 5.999640 4.047444 2.083674 11 C 6.607548 3.972844 5.090423 3.777995 1.344267 12 C 4.096373 3.021112 5.802243 2.419222 1.447535 13 C 4.035570 2.884140 4.879366 1.404329 2.488509 14 C 2.848836 2.997884 5.891220 2.441212 3.846199 15 C 3.717750 3.809341 5.631870 2.953371 5.045469 16 C 1.733372 4.214877 7.179071 2.944604 4.279268 17 C 1.718069 6.317907 9.539665 4.986081 5.938746 18 C 2.539663 6.326330 8.791319 4.078907 5.341668 19 C 8.191770 11.531982 12.235173 7.952723 9.112579 20 C 3.986147 7.606790 9.483354 4.745817 6.033985 21 C 4.704414 8.679434 10.821091 6.055622 7.003104 22 C 6.078719 9.901796 11.612046 6.936533 7.901539 23 C 6.760750 10.171910 11.197742 6.738416 7.949498 24 C 6.292542 9.279723 9.911164 5.592474 7.110436 25 C 4.975522 7.966997 8.982819 4.463967 6.104099 26 C 5.264975 2.373995 3.622695 2.358612 2.976934 27 C 6.429324 3.622536 2.346878 2.646026 3.597215 28 C 7.599617 4.074954 1.344734 4.030300 4.596825 29 C 7.843137 3.614801 2.351431 4.943918 5.070031 30 C 6.923249 2.342293 3.608099 4.795640 4.648437 31 C 5.599398 1.354713 4.065252 3.684863 3.639240 32 H 8.067314 6.891088 6.626657 4.774065 3.125253 33 H 6.766846 3.347138 4.892618 4.257449 2.133256 34 H 4.128517 4.781988 5.735685 0.974172 3.236082 35 H 2.848597 2.275302 6.230486 3.357360 4.115254 36 H 2.454012 7.228610 10.618510 6.048645 6.864017 37 H 4.432424 8.683266 11.343809 6.556831 7.249544 38 H 6.777508 10.756093 12.651119 7.953396 8.739290 39 H 7.115037 9.725081 9.756125 5.781462 7.442490 40 H 4.914906 7.361444 7.990913 3.628474 5.628335 41 H 6.571789 4.511271 2.587184 2.247397 3.718467 42 H 8.877320 4.500973 2.596279 5.987313 6.031937 43 H 7.362409 2.555053 4.506449 5.765061 5.382041 44 H 4.131457 2.333048 6.145341 3.360446 2.075466 45 H 3.541329 3.867512 6.737415 2.709964 2.045606 46 H 4.208565 4.652432 5.517243 2.615168 5.169214 47 H 3.467432 4.385066 6.609641 3.938027 5.954659 48 H 4.613157 3.475263 4.914439 3.347491 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471100 6.430086 0.000000 9 N 9.126660 11.223838 7.624445 0.000000 10 C 1.320036 1.359443 5.757224 9.913707 0.000000 11 C 2.203451 1.321396 5.648802 11.281632 2.088133 12 C 2.437901 3.601951 3.345337 9.962386 3.474722 13 C 3.300933 4.375598 2.955873 9.968025 4.273116 14 C 4.630123 5.868084 2.474425 10.036910 5.726409 15 C 5.748103 6.878273 3.182444 10.375487 6.760768 16 C 4.755452 6.435873 1.302892 8.885142 6.014339 17 C 6.081179 8.070228 2.305129 7.760293 7.399299 18 C 5.278208 7.382664 1.379640 6.862140 6.585033 19 C 8.204199 10.357487 6.482196 1.159830 9.076431 20 C 5.642569 7.870188 2.463315 5.387535 6.872819 21 C 6.527341 8.778765 3.726324 4.831195 7.719677 22 C 7.234785 9.490175 4.871038 3.508660 8.321108 23 C 7.159152 9.373909 5.079614 2.595309 8.150786 24 C 6.359775 8.525847 4.247546 3.509391 7.349056 25 C 5.550447 7.734995 2.868462 4.832155 6.669674 26 C 3.994922 4.276675 4.420962 11.309312 4.591402 27 C 4.335458 4.331799 5.188052 11.483579 4.666934 28 C 5.397699 4.862271 6.539127 12.798235 5.478694 29 C 6.091511 5.321024 7.209253 13.882928 6.156665 30 C 5.855019 5.272342 6.682162 13.748320 6.099365 31 C 4.875189 4.768911 5.351401 12.526746 5.365516 32 H 2.099246 2.151316 6.390797 9.632765 1.080819 33 H 3.231603 2.148637 6.123376 12.218386 3.147733 34 H 3.263586 5.011591 1.927942 8.129934 4.385395 35 H 5.106357 6.101953 3.316545 10.930950 6.141945 36 H 6.952744 8.968067 3.347873 7.718479 8.260013 37 H 6.892598 9.098704 4.065746 5.634855 8.110349 38 H 8.053190 10.292501 5.827906 3.491085 9.109559 39 H 6.621166 8.673770 4.887691 3.492363 7.488115 40 H 5.162864 7.232309 2.525354 5.645728 6.252541 41 H 4.127743 4.409837 4.938403 10.682813 4.473075 42 H 7.027674 6.027968 8.283982 14.885506 6.964586 43 H 6.653986 5.950320 7.440821 14.657833 6.873024 44 H 3.262288 3.969332 4.037273 10.875538 4.124864 45 H 2.521362 4.195805 2.736939 9.113772 3.755220 46 H 5.644391 6.908414 3.002425 9.651954 6.641788 47 H 6.655784 7.875222 3.486588 10.576252 7.731736 48 H 6.075134 6.861188 4.184984 11.331891 6.939166 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345466 1.553561 0.000000 14 C 4.760687 2.549377 1.563860 0.000000 15 C 5.838847 3.921350 2.560202 1.535514 0.000000 16 C 5.442697 2.967951 2.521245 1.506466 2.487532 17 C 7.220303 4.774703 4.810336 3.917149 4.684115 18 C 6.667106 4.355005 4.256428 3.668952 4.359844 19 C 10.327633 8.891824 8.889472 8.909642 9.277415 20 C 7.370547 5.318433 5.261459 4.931489 5.495300 21 C 8.339236 6.338325 6.492122 6.137618 6.787281 22 C 9.209753 7.409944 7.554231 7.334112 7.902715 23 C 9.212895 7.603435 7.588082 7.528291 7.942794 24 C 8.345581 6.779630 6.570061 6.589328 6.879458 25 C 7.381649 5.594381 5.322442 5.229924 5.568358 26 C 3.218266 2.512376 1.526219 2.538085 3.003635 27 C 3.604330 3.567580 2.533092 3.629271 3.682442 28 C 4.236483 4.702371 3.806423 4.779022 4.685258 29 C 4.540019 5.064188 4.350954 5.133802 5.126512 30 C 4.234071 4.383328 3.849062 4.427637 4.659272 31 C 3.577127 3.107886 2.563009 3.125078 3.625369 32 H 3.131745 4.461320 5.201026 6.635853 7.615256 33 H 1.080481 2.855220 3.537844 4.813282 5.837753 34 H 4.371125 2.654323 1.924553 2.489224 3.077216 35 H 4.873962 2.750372 2.166518 1.092136 2.154567 36 H 8.144376 5.732733 5.869362 4.953831 5.684031 37 H 8.577659 6.487536 6.781232 6.303485 7.067212 38 H 10.037536 8.262287 8.510633 8.263542 8.883167 39 H 8.598894 7.242910 6.914826 7.064628 7.216579 40 H 6.848980 5.128788 4.619432 4.608406 4.789654 41 H 3.910023 3.807475 2.725250 3.871182 3.833238 42 H 5.363541 6.108753 5.433805 6.185485 6.094434 43 H 4.889616 5.066411 4.698339 5.102187 5.372340 44 H 2.734609 1.090390 2.190282 2.808453 4.227278 45 H 3.309231 1.090326 2.180529 2.761530 4.198281 46 H 6.021934 4.220151 2.781450 2.169406 1.092019 47 H 6.795420 4.715573 3.510935 2.171636 1.092362 48 H 5.800463 4.242459 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034815 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538428 4.939307 3.764781 2.453884 2.420967 25 C 4.155796 3.756607 2.486834 3.720234 1.399825 26 C 3.866635 6.243156 5.748857 10.259912 6.750089 27 C 4.882333 7.241224 6.555605 10.499991 7.365006 28 C 6.138017 8.535041 7.909636 11.835980 8.746551 29 C 6.585709 8.991331 8.551654 12.881152 9.539877 30 C 5.874076 8.213806 7.955393 12.695048 9.080204 31 C 4.527635 6.847964 6.598197 11.452095 7.747496 32 H 6.810112 8.017894 7.115269 8.890745 7.194296 33 H 5.698027 7.609680 7.193097 11.233249 8.048775 34 H 2.454474 4.196851 3.177052 7.072827 3.773560 35 H 2.120030 4.267153 4.329062 9.790259 5.699079 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822897 2.753585 2.729187 4.584796 2.161083 38 H 6.859610 5.077238 4.648684 2.675222 3.403700 39 H 6.179888 5.875671 4.633388 2.675751 3.403951 40 H 3.778462 4.022943 2.686422 4.593757 2.150866 41 H 4.904323 7.144039 6.284348 9.742318 6.906713 42 H 7.650923 10.059152 9.629518 13.899881 10.611807 43 H 6.517578 8.772649 8.654720 13.586570 9.854592 44 H 3.356905 5.096178 4.951616 9.788387 6.059756 45 H 2.578858 3.930227 3.508486 8.030220 4.422999 46 H 2.771845 4.806178 4.202771 8.590954 5.103251 47 H 2.697499 4.501171 4.416763 9.468408 5.611682 48 H 3.440343 5.716551 5.412660 10.250084 6.538713 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006307 9.043034 8.998967 7.905702 6.703375 27 C 8.679771 9.582244 9.339096 8.133354 7.057974 28 C 10.062972 10.965583 10.699711 9.473858 8.422851 29 C 10.818794 11.821086 11.682119 10.511760 9.379270 30 C 10.293914 11.396713 11.420313 10.344058 9.121996 31 C 8.937342 10.064544 10.148260 9.122596 7.868163 32 H 7.952080 8.385351 8.109688 7.361127 6.873211 33 H 9.046242 10.004221 10.065992 9.180769 8.133579 34 H 5.092799 5.979286 5.819173 4.710007 3.527852 35 H 6.793350 8.061477 8.385842 7.534765 6.162480 36 H 2.942578 4.261898 5.272325 5.281332 4.281175 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240183 9.027733 8.652640 7.394153 6.420600 42 H 11.896816 12.887974 12.721025 11.531035 10.420455 43 H 11.021265 12.176234 12.283217 11.253330 9.998538 44 H 6.997103 8.149443 8.469831 7.717784 6.493601 45 H 5.341376 6.428991 6.724720 6.024238 4.851319 46 H 6.461983 7.449114 7.319525 6.159804 4.928329 47 H 6.817017 7.974526 8.117408 7.144864 5.828537 48 H 7.844302 8.946463 8.938408 7.825003 6.542893 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561897 5.495461 6.274062 7.041888 7.094891 33 H 3.048167 3.539623 3.914476 3.897704 3.446146 34 H 3.196837 3.609066 4.993439 5.876958 5.635022 35 H 2.758249 4.039956 4.998498 5.055459 4.099251 36 H 7.296785 8.316401 9.605173 10.031071 9.209053 37 H 8.304754 9.118902 10.487684 11.129095 10.479893 38 H 10.014350 10.598362 11.982565 12.807921 12.337827 39 H 8.132918 8.176173 9.463686 10.594420 10.568320 40 H 5.898928 6.138745 7.481924 8.487279 8.321036 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751994 3.992012 4.927441 4.986599 4.058088 45 H 3.461332 4.469246 5.690129 6.121478 5.430694 46 H 3.332374 3.678462 4.770910 5.476446 5.248632 47 H 4.010332 4.743116 5.667005 5.990331 5.425995 48 H 2.668837 3.205875 3.956876 4.271324 3.876162 31 32 33 34 35 31 C 0.000000 32 H 6.402660 0.000000 33 H 2.984575 4.162574 0.000000 34 H 4.434894 5.021184 4.936286 0.000000 35 H 2.823615 7.125724 4.719628 3.491902 0.000000 36 H 7.845578 8.831649 8.538786 5.237014 5.212243 37 H 9.101206 8.409862 9.218369 5.623260 6.806148 38 H 10.991043 9.131665 10.836214 7.000002 8.928294 39 H 9.423273 7.409145 9.460450 4.996451 8.072329 40 H 7.125179 6.520680 7.560869 2.753192 5.623835 41 H 3.366997 5.156380 4.121551 3.169296 4.522483 42 H 3.386794 7.800738 4.659733 6.930344 6.062782 43 H 2.135572 7.887629 3.963402 6.556608 4.571927 44 H 2.820935 5.160793 2.697714 3.633228 2.563461 45 H 4.113568 4.604320 3.797364 2.539281 3.069958 46 H 4.259121 7.388516 6.178352 2.649071 3.061377 47 H 4.433049 8.585717 6.758494 3.890602 2.512756 48 H 3.077187 7.833848 5.640314 3.743934 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726922 2.457520 0.000000 39 H 6.291717 4.957230 4.303253 0.000000 40 H 4.747338 4.297982 4.956501 2.472231 0.000000 41 H 8.219775 8.790833 10.066163 7.334471 5.456657 42 H 11.095003 12.212169 13.879307 11.572952 9.508772 43 H 9.718823 11.123520 13.085563 11.530009 9.239132 44 H 5.986324 7.000412 8.945698 8.242449 6.075879 45 H 4.835798 5.446879 7.241056 6.598869 4.560860 46 H 5.817052 6.899467 8.476102 6.381068 4.040927 47 H 5.393146 7.007485 8.908420 7.555891 5.157690 48 H 6.714367 8.125951 9.936999 8.086114 5.700451 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474773 5.983521 4.537935 0.000000 45 H 4.538604 7.176633 6.087121 1.772036 0.000000 46 H 3.518037 6.436388 6.083107 4.762107 4.410767 47 H 4.911951 6.909862 6.006490 4.907685 4.852660 48 H 3.563805 5.172622 4.574443 4.424438 4.755957 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729767 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 3126.4896871490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472315123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3675 3562. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3675 3562. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 0.000001871 0.000001232 2 9 0.000000402 0.000001881 0.000001255 3 9 -0.000001523 -0.000000471 -0.000000658 4 8 -0.000000455 -0.000000225 -0.000000410 5 7 0.000001537 -0.000000522 0.000000037 6 7 0.000001453 -0.000000977 -0.000000176 7 7 0.000002191 -0.000001356 -0.000000431 8 7 -0.000000311 0.000000373 0.000000163 9 7 -0.000000017 -0.000003108 -0.000001865 10 6 0.000002003 -0.000001687 -0.000000505 11 6 0.000001730 -0.000000607 0.000000085 12 6 0.000001124 0.000000359 0.000000435 13 6 -0.000000126 0.000000417 0.000000276 14 6 -0.000000542 0.000001223 0.000000553 15 6 -0.000001675 0.000001316 0.000000455 16 6 -0.000000230 0.000001027 0.000000602 17 6 0.000000176 0.000001181 0.000000811 18 6 -0.000000032 0.000000418 0.000000181 19 6 -0.000000319 -0.000002424 -0.000001816 20 6 -0.000000076 -0.000000367 -0.000000255 21 6 0.000000450 -0.000000440 -0.000000151 22 6 0.000000520 -0.000001182 -0.000000600 23 6 0.000000012 -0.000001819 -0.000001051 24 6 -0.000000585 -0.000001705 -0.000001113 25 6 -0.000000597 -0.000000979 -0.000000757 26 6 -0.000000317 0.000000571 0.000000249 27 6 -0.000000902 -0.000000010 -0.000000172 28 6 -0.000001028 0.000000109 -0.000000224 29 6 -0.000000768 0.000000807 0.000000343 30 6 -0.000000294 0.000001404 0.000000795 31 6 -0.000000058 0.000001241 0.000000747 32 1 0.000002216 -0.000002341 -0.000000890 33 1 0.000001741 -0.000000032 0.000000378 34 1 -0.000000424 -0.000000396 -0.000000242 35 1 -0.000000203 0.000001762 0.000001057 36 1 0.000000397 0.000001378 0.000000973 37 1 0.000000863 0.000000053 0.000000252 38 1 0.000000837 -0.000001186 -0.000000563 39 1 -0.000001013 -0.000002182 -0.000001620 40 1 -0.000000980 -0.000000937 -0.000000843 41 1 -0.000001056 -0.000000575 -0.000000595 42 1 -0.000000929 0.000000874 0.000000304 43 1 -0.000000050 0.000001943 0.000001199 44 1 0.000001335 0.000000879 0.000000904 45 1 0.000001216 0.000000224 0.000000423 46 1 -0.000001965 0.000000795 0.000000013 47 1 -0.000001961 0.000001893 0.000000701 48 1 -0.000001855 0.000001530 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000001062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000402 RMS 0.000000082 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= 6.68D-11 DEPred=-9.71D-12 R=-6.88D+00 Trust test=-6.88D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00008 0.00293 0.00484 0.00500 0.00847 Eigenvalues --- 0.01035 0.01168 0.01285 0.01490 0.01701 Eigenvalues --- 0.01817 0.01878 0.01984 0.02114 0.02125 Eigenvalues --- 0.02152 0.02159 0.02178 0.02199 0.02212 Eigenvalues --- 0.02214 0.02220 0.02242 0.02243 0.02249 Eigenvalues --- 0.02265 0.02276 0.02310 0.02360 0.02539 Eigenvalues --- 0.02680 0.03135 0.03389 0.03991 0.04290 Eigenvalues --- 0.04726 0.04996 0.05474 0.05543 0.05617 Eigenvalues --- 0.05721 0.06304 0.06659 0.06805 0.07446 Eigenvalues --- 0.07837 0.08429 0.09370 0.09758 0.10709 Eigenvalues --- 0.13597 0.15675 0.15796 0.15928 0.15997 Eigenvalues --- 0.15997 0.16001 0.16002 0.16008 0.16010 Eigenvalues --- 0.16031 0.16102 0.16124 0.17928 0.18797 Eigenvalues --- 0.19344 0.19787 0.20344 0.21453 0.22062 Eigenvalues --- 0.22827 0.22920 0.23363 0.23647 0.24111 Eigenvalues --- 0.24127 0.24628 0.24849 0.24987 0.25052 Eigenvalues --- 0.25240 0.25858 0.25982 0.26436 0.27060 Eigenvalues --- 0.27801 0.28795 0.29515 0.30070 0.30777 Eigenvalues --- 0.32849 0.33379 0.34363 0.34524 0.34573 Eigenvalues --- 0.34724 0.34747 0.35010 0.35219 0.35375 Eigenvalues --- 0.35473 0.35504 0.35564 0.35589 0.35615 Eigenvalues --- 0.35793 0.35930 0.36032 0.36253 0.36501 Eigenvalues --- 0.37962 0.40058 0.41001 0.42087 0.42545 Eigenvalues --- 0.42783 0.43748 0.44413 0.45888 0.46328 Eigenvalues --- 0.46776 0.46968 0.47163 0.47270 0.47733 Eigenvalues --- 0.47958 0.48350 0.50170 0.51626 0.52182 Eigenvalues --- 0.52904 0.53324 0.53990 0.55669 0.59545 Eigenvalues --- 0.63733 0.68043 1.27678 Eigenvalue 1 is 8.21D-05 Eigenvector: D60 D62 D61 D54 D56 1 0.23615 0.23128 0.20118 0.18171 0.17684 D57 D59 D49 D40 D39 1 0.17248 0.16761 -0.16425 -0.15577 -0.15071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.86349465D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56562 0.38076 -0.00421 0.28145 -0.22362 Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.341223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927261 6.676619 2 9 0 -2.008222 10.811952 2.835789 3 9 0 2.410653 9.471206 -0.001265 4 8 0 1.072976 8.393582 4.469788 5 7 0 1.117553 11.168666 5.085048 6 7 0 2.150453 10.905447 5.917297 7 7 0 2.702063 12.547919 4.464173 8 7 0 -0.511186 7.358215 6.486005 9 7 0 3.789600 4.282737 11.979350 10 6 0 3.071514 11.757077 5.506362 11 6 0 1.466662 12.143170 4.227424 12 6 0 -0.104997 10.395908 5.144847 13 6 0 -0.064651 9.168950 4.192747 14 6 0 -1.365123 8.318994 4.371654 15 6 0 -1.373244 7.103713 3.433130 16 6 0 -1.499124 7.858967 5.799891 17 6 0 -2.209184 7.235621 8.040158 18 6 0 -0.890797 7.007287 7.765126 19 6 0 2.997890 4.745097 11.268981 20 6 0 0.109870 6.429482 8.681378 21 6 0 -0.108307 6.399061 10.064161 22 6 0 0.832878 5.844380 10.916446 23 6 0 2.017659 5.316983 10.389951 24 6 0 2.251520 5.349747 9.010912 25 6 0 1.300898 5.903252 8.167524 26 6 0 0.061711 9.652645 2.750729 27 6 0 1.187199 9.326288 1.996232 28 6 0 1.312098 9.800867 0.700742 29 6 0 0.351369 10.601336 0.105449 30 6 0 -0.777132 10.933120 0.846801 31 6 0 -0.900392 10.457870 2.141106 32 1 0 4.041863 11.814073 5.978955 33 1 0 0.798851 12.522213 3.467296 34 1 0 0.906313 7.948047 5.319925 35 1 0 -2.219946 8.956323 4.135333 36 1 0 -2.757665 7.021943 8.945376 37 1 0 -1.011544 6.826238 10.485623 38 1 0 0.658291 5.826285 11.986006 39 1 0 3.170388 4.941386 8.606020 40 1 0 1.475843 5.925001 7.098393 41 1 0 1.960873 8.706614 2.429088 42 1 0 0.483677 10.955181 -0.909700 43 1 0 -1.560763 11.556267 0.432860 44 1 0 -0.945947 11.045302 4.899816 45 1 0 -0.211068 10.061048 6.177042 46 1 0 -0.493673 6.482369 3.614218 47 1 0 -2.269506 6.501839 3.599616 48 1 0 -1.364692 7.426076 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903360 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649583 4.244084 4.789673 0.000000 5 N 5.471320 3.867413 5.515801 2.842820 0.000000 6 N 5.991651 5.176776 6.095418 3.092847 1.352333 7 N 7.660131 5.277499 5.430582 4.462340 2.190548 8 N 2.553210 5.243424 7.422031 2.765264 4.374358 9 N 9.348976 12.643184 13.128474 8.981793 10.103823 10 C 7.267303 5.816265 5.999658 4.047436 2.083674 11 C 6.607558 3.972858 5.090415 3.777981 1.344267 12 C 4.096380 3.021110 5.802244 2.419222 1.447536 13 C 4.035573 2.884139 4.879367 1.404330 2.488508 14 C 2.848836 2.997883 5.891222 2.441212 3.846198 15 C 3.717745 3.809338 5.631871 2.953373 5.045468 16 C 1.733372 4.214878 7.179072 2.944602 4.279264 17 C 1.718070 6.317911 9.539666 4.986080 5.938746 18 C 2.539663 6.326332 8.791319 4.078905 5.341663 19 C 8.191770 11.531982 12.235170 7.952720 9.112569 20 C 3.986148 7.606792 9.483353 4.745814 6.033977 21 C 4.704415 8.679439 10.821092 6.055622 7.003101 22 C 6.078720 9.901800 11.612047 6.936531 7.901535 23 C 6.760750 10.171910 11.197740 6.738413 7.949488 24 C 6.292542 9.279721 9.911159 5.592468 7.110422 25 C 4.975521 7.966995 8.982815 4.463960 6.104085 26 C 5.264978 2.373994 3.622695 2.358614 2.976939 27 C 6.429326 3.622536 2.346878 2.646029 3.597220 28 C 7.599619 4.074953 1.344735 4.030303 4.596831 29 C 7.843141 3.614801 2.351432 4.943921 5.070040 30 C 6.923253 2.342293 3.608099 4.795642 4.648446 31 C 5.599403 1.354713 4.065252 3.684865 3.639248 32 H 8.067308 6.891100 6.626682 4.774059 3.125253 33 H 6.766864 3.347155 4.892593 4.257432 2.133256 34 H 4.128516 4.781987 5.735688 0.974172 3.236074 35 H 2.848597 2.275303 6.230489 3.357361 4.115255 36 H 2.454013 7.228616 10.618512 6.048644 6.864019 37 H 4.432426 8.683274 11.343813 6.556833 7.249547 38 H 6.777509 10.756098 12.651122 7.953396 8.739289 39 H 7.115036 9.725077 9.756117 5.781454 7.442472 40 H 4.914905 7.361439 7.990906 3.628464 5.628316 41 H 6.571791 4.511271 2.587183 2.247401 3.718469 42 H 8.877324 4.500973 2.596280 5.987316 6.031947 43 H 7.362414 2.555052 4.506449 5.765063 5.382051 44 H 4.131475 2.333043 6.145335 3.360446 2.075467 45 H 3.541331 3.867505 6.737419 2.709968 2.045605 46 H 4.208560 4.652430 5.517243 2.615171 5.169213 47 H 3.467423 4.385063 6.609642 3.938030 5.954658 48 H 4.613153 3.475260 4.914441 3.347495 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471085 6.430071 0.000000 9 N 9.126641 11.223808 7.624445 0.000000 10 C 1.320036 1.359443 5.757206 9.913676 0.000000 11 C 2.203451 1.321397 5.648793 11.281613 2.088133 12 C 2.437901 3.601952 3.345336 9.962388 3.474723 13 C 3.300936 4.375593 2.955873 9.968024 4.273116 14 C 4.630121 5.868081 2.474426 10.036910 5.726406 15 C 5.748105 6.878268 3.182446 10.375487 6.760767 16 C 4.755442 6.435867 1.302892 8.885142 6.014329 17 C 6.081168 8.070226 2.305129 7.760294 7.399288 18 C 5.278193 7.382652 1.379640 6.862141 6.585016 19 C 8.204180 10.357459 6.482195 1.159830 9.076401 20 C 5.642551 7.870169 2.463315 5.387535 6.872797 21 C 6.527326 8.778753 3.726324 4.831196 7.719659 22 C 7.234769 9.490159 4.871038 3.508660 8.321086 23 C 7.159133 9.373883 5.079614 2.595309 8.150758 24 C 6.359753 8.525814 4.247545 3.509391 7.349022 25 C 5.550425 7.734965 2.868461 4.832155 6.669642 26 C 3.994935 4.276677 4.420962 11.309311 4.591412 27 C 4.335475 4.331795 5.188052 11.483577 4.666946 28 C 5.397719 4.862274 6.539127 12.798233 5.478711 29 C 6.091532 5.321035 7.209253 13.882926 6.156686 30 C 5.855036 5.272357 6.682162 13.748319 6.099384 31 C 4.875202 4.768923 5.351401 12.526745 5.365531 32 H 2.099247 2.151316 6.390777 9.632725 1.080819 33 H 3.231604 2.148637 6.123371 12.218371 3.147733 34 H 3.263579 5.011572 1.927939 8.129931 4.385380 35 H 5.106355 6.101957 3.316545 10.930949 6.141946 36 H 6.952732 8.968067 3.347873 7.718479 8.260002 37 H 6.892588 9.098702 4.065747 5.634855 8.110337 38 H 8.053177 10.292490 5.827907 3.491086 9.109540 39 H 6.621142 8.673729 4.887691 3.492362 7.488077 40 H 5.162840 7.232273 2.525353 5.645728 6.252506 41 H 4.127760 4.409825 4.938404 10.682810 4.473081 42 H 7.027695 6.027981 8.283982 14.885504 6.964609 43 H 6.654002 5.950340 7.440821 14.657832 6.873044 44 H 3.262287 3.969335 4.037279 10.875545 4.124865 45 H 2.521360 4.195805 2.736939 9.113780 3.755219 46 H 5.644394 6.908404 3.002428 9.651955 6.641785 47 H 6.655783 7.875217 3.486590 10.576253 7.731734 48 H 6.075141 6.861187 4.184986 11.331891 6.939169 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345460 1.553560 0.000000 14 C 4.760685 2.549376 1.563860 0.000000 15 C 5.838844 3.921349 2.560203 1.535514 0.000000 16 C 5.442694 2.967952 2.521245 1.506466 2.487531 17 C 7.220306 4.774709 4.810339 3.917150 4.684112 18 C 6.667101 4.355008 4.256430 3.668952 4.359844 19 C 10.327616 8.891827 8.889472 8.909642 9.277415 20 C 7.370537 5.318436 5.261459 4.931489 5.495301 21 C 8.339233 6.338332 6.492126 6.137619 6.787281 22 C 9.209747 7.409951 7.554233 7.334113 7.902715 23 C 9.212879 7.603437 7.588082 7.528291 7.942794 24 C 8.345558 6.779629 6.570058 6.589328 6.879459 25 C 7.381628 5.594379 5.322439 5.229923 5.568359 26 C 3.218265 2.512375 1.526219 2.538085 3.003635 27 C 3.604322 3.567581 2.533093 3.629272 3.682443 28 C 4.236479 4.702371 3.806423 4.779022 4.685259 29 C 4.540023 5.064188 4.350955 5.133803 5.126512 30 C 4.234081 4.383327 3.849062 4.427638 4.659271 31 C 3.577136 3.107885 2.563008 3.125078 3.625368 32 H 3.131745 4.461320 5.201027 6.635849 7.615255 33 H 1.080481 2.855221 3.537837 4.813283 5.837749 34 H 4.371110 2.654322 1.924553 2.489225 3.077219 35 H 4.873966 2.750370 2.166519 1.092136 2.154567 36 H 8.144382 5.732740 5.869365 4.953832 5.684027 37 H 8.577663 6.487547 6.781238 6.303487 7.067211 38 H 10.037533 8.262295 8.510636 8.263543 8.883166 39 H 8.598865 7.242906 6.914822 7.064627 7.216581 40 H 6.848953 5.128782 4.619426 4.608404 4.789656 41 H 3.910009 3.807477 2.725252 3.871184 3.833241 42 H 5.363546 6.108752 5.433806 6.185486 6.094434 43 H 4.889629 5.066410 4.698339 5.102187 5.372339 44 H 2.734612 1.090390 2.190280 2.808456 4.227278 45 H 3.309232 1.090326 2.180529 2.761525 4.198278 46 H 6.021926 4.220152 2.781451 2.169406 1.092020 47 H 6.795418 4.715571 3.510936 2.171636 1.092362 48 H 5.800462 4.242458 2.824760 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034816 2.503556 3.719630 1.400220 22 C 5.972933 4.411658 3.775477 2.453564 2.420870 23 C 6.316494 5.202778 4.266843 1.435479 2.792227 24 C 5.538427 4.939308 3.764781 2.453884 2.420967 25 C 4.155795 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243159 5.748858 10.259911 6.750089 27 C 4.882333 7.241226 6.555606 10.499989 7.365005 28 C 6.138018 8.535042 7.909637 11.835977 8.746550 29 C 6.585710 8.991334 8.551656 12.881151 9.539877 30 C 5.874077 8.213809 7.955394 12.695048 9.080205 31 C 4.527636 6.847967 6.598198 11.452095 7.747497 32 H 6.810100 8.017879 7.115247 8.890707 7.194267 33 H 5.698030 7.609691 7.193098 11.233235 8.048771 34 H 2.454471 4.196849 3.177049 7.072824 3.773556 35 H 2.120030 4.267153 4.329061 9.790259 5.699079 36 H 3.489787 1.079773 2.208710 6.611322 2.939977 37 H 4.822899 2.753586 2.729187 4.584796 2.161083 38 H 6.859611 5.077239 4.648685 2.675222 3.403700 39 H 6.179886 5.875671 4.633388 2.675751 3.403951 40 H 3.778460 4.022943 2.686422 4.593757 2.150867 41 H 4.904324 7.144040 6.284349 9.742316 6.906713 42 H 7.650924 10.059154 9.629519 13.899880 10.611808 43 H 6.517580 8.772652 8.654721 13.586569 9.854593 44 H 3.356914 5.096194 4.951627 9.788396 6.059766 45 H 2.578855 3.930230 3.508489 8.030229 4.423005 46 H 2.771844 4.806174 4.202770 8.590955 5.103251 47 H 2.697498 4.501166 4.416762 9.468409 5.611682 48 H 3.440343 5.716549 5.412660 10.250085 6.538713 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006310 9.043036 8.998967 7.905699 6.703372 27 C 8.679774 9.582246 9.339095 8.133350 7.057970 28 C 10.062974 10.965584 10.699710 9.473853 8.422847 29 C 10.818797 11.821088 11.682118 10.511757 9.379267 30 C 10.293918 11.396716 11.420313 10.344055 9.121993 31 C 8.937345 10.064547 10.148260 9.122593 7.868160 32 H 7.952055 8.385322 8.109652 7.361087 6.873175 33 H 9.046245 10.004220 10.065981 9.180750 8.133562 34 H 5.092797 5.979285 5.819170 4.710002 3.527846 35 H 6.793351 8.061477 8.385841 7.534764 6.162479 36 H 2.942577 4.261898 5.272325 5.281332 4.281175 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873092 3.408434 2.156912 1.083982 2.147664 40 H 3.395593 3.872652 3.390812 2.142503 1.083569 41 H 8.240185 9.027735 8.652639 7.394149 6.420596 42 H 11.896819 12.887976 12.721025 11.531031 10.420452 43 H 11.021269 12.176237 12.283217 11.253327 9.998535 44 H 6.997118 8.149456 8.469839 7.717788 6.493605 45 H 5.341386 6.429001 6.724728 6.024243 4.851322 46 H 6.461982 7.449113 7.319526 6.159806 4.928332 47 H 6.817015 7.974525 8.117408 7.144867 5.828540 48 H 7.844302 8.946463 8.938408 7.825005 6.542894 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825142 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561909 5.495477 6.274085 7.041914 7.094913 33 H 3.048158 3.539602 3.914456 3.897695 3.446148 34 H 3.196838 3.609069 4.993441 5.876961 5.635023 35 H 2.758252 4.039959 4.998501 5.055462 4.099254 36 H 7.296788 8.316403 9.605175 10.031075 9.209057 37 H 8.304759 9.118907 10.487689 11.129102 10.479900 38 H 10.014353 10.598365 11.982568 12.807925 12.337831 39 H 8.132913 8.176167 9.463679 10.594414 10.568314 40 H 5.898921 6.138738 7.481917 8.487274 8.321030 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751989 3.992007 4.927434 4.986591 4.058080 45 H 3.461333 4.469250 5.690131 6.121478 5.430691 46 H 3.332374 3.678462 4.770910 5.476445 5.248631 47 H 4.010332 4.743117 5.667005 5.990331 5.425995 48 H 2.668837 3.205877 3.956877 4.271325 3.876161 31 32 33 34 35 31 C 0.000000 32 H 6.402676 0.000000 33 H 2.984580 4.162574 0.000000 34 H 4.434895 5.021170 4.936271 0.000000 35 H 2.823617 7.125723 4.719638 3.491902 0.000000 36 H 7.845582 8.831633 8.538801 5.237012 5.212243 37 H 9.101213 8.409844 9.218382 5.623260 6.806150 38 H 10.991048 9.131638 10.836218 7.000001 8.928295 39 H 9.423268 7.409101 9.460423 4.996445 8.072328 40 H 7.125173 6.520642 7.560845 2.753184 5.623833 41 H 3.366997 5.156392 4.121525 3.169300 4.522486 42 H 3.386794 7.800766 4.659723 6.930347 6.062786 43 H 2.135572 7.887652 3.963412 6.556609 4.571930 44 H 2.820928 5.160794 2.697721 3.633229 2.563463 45 H 4.113565 4.604319 3.797366 2.539284 3.069949 46 H 4.259119 7.388514 6.178343 2.649077 3.061377 47 H 4.433048 8.585713 6.758493 3.890606 2.512756 48 H 3.077186 7.833854 5.640309 3.743939 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291717 4.957230 4.303253 0.000000 40 H 4.747338 4.297982 4.956501 2.472231 0.000000 41 H 8.219777 8.790838 10.066166 7.334464 5.456650 42 H 11.095007 12.212175 13.879311 11.572946 9.508767 43 H 9.718827 11.123527 13.085567 11.530004 9.239126 44 H 5.986342 7.000432 8.945714 8.242449 6.075878 45 H 4.835803 5.446891 7.241067 6.598873 4.560859 46 H 5.817048 6.899466 8.476101 6.381070 4.040931 47 H 5.393140 7.007482 8.908418 7.555895 5.157696 48 H 6.714364 8.125951 9.936999 8.086116 5.700453 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474770 5.983513 4.537927 0.000000 45 H 4.538610 7.176633 6.087117 1.772036 0.000000 46 H 3.518039 6.436388 6.083105 4.762108 4.410768 47 H 4.911953 6.909862 6.006488 4.907687 4.852655 48 H 3.563808 5.172623 4.574442 4.424436 4.755954 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729768 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 3126.4897078005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472521706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3669 3481. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3675 3574. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000298 0.000002000 0.000001250 2 9 0.000000185 0.000001924 0.000001304 3 9 -0.000001863 -0.000000346 -0.000000415 4 8 -0.000000821 0.000000280 -0.000001067 5 7 0.000001345 -0.000000745 0.000000521 6 7 0.000001313 -0.000001360 -0.000000698 7 7 0.000001817 -0.000001077 0.000000100 8 7 -0.000000062 0.000000175 0.000000269 9 7 -0.000000118 -0.000003174 -0.000001913 10 6 0.000002157 -0.000001639 -0.000000863 11 6 0.000002223 -0.000000403 -0.000000249 12 6 0.000001345 0.000000862 0.000000575 13 6 0.000000351 -0.000000221 0.000000526 14 6 -0.000000519 0.000001154 0.000000514 15 6 -0.000001587 0.000001095 0.000000373 16 6 -0.000000811 0.000001137 0.000000420 17 6 0.000000367 0.000001073 0.000000772 18 6 -0.000000122 0.000000444 0.000000373 19 6 -0.000000066 -0.000002415 -0.000001639 20 6 0.000000004 -0.000000392 -0.000000253 21 6 0.000000579 -0.000000424 -0.000000171 22 6 0.000000356 -0.000001088 -0.000000633 23 6 -0.000000014 -0.000001851 -0.000001119 24 6 -0.000000601 -0.000001738 -0.000001206 25 6 -0.000000782 -0.000000960 -0.000000670 26 6 -0.000000285 0.000000525 0.000000279 27 6 -0.000001148 0.000000025 0.000000122 28 6 -0.000000476 0.000000027 -0.000000784 29 6 -0.000000837 0.000000749 0.000000594 30 6 -0.000000436 0.000001396 0.000000850 31 6 0.000000214 0.000001247 0.000000621 32 1 0.000002169 -0.000002404 -0.000000883 33 1 0.000001617 -0.000000069 0.000000420 34 1 -0.000000495 -0.000000456 -0.000000125 35 1 -0.000000150 0.000001803 0.000001026 36 1 0.000000339 0.000001400 0.000000920 37 1 0.000000844 0.000000128 0.000000226 38 1 0.000000875 -0.000001189 -0.000000552 39 1 -0.000001026 -0.000002216 -0.000001585 40 1 -0.000000980 -0.000000935 -0.000000870 41 1 -0.000000996 -0.000000632 -0.000000519 42 1 -0.000000879 0.000000851 0.000000241 43 1 -0.000000034 0.000001909 0.000001184 44 1 0.000001313 0.000000938 0.000000969 45 1 0.000001228 0.000000167 0.000000479 46 1 -0.000002019 0.000000891 0.000000035 47 1 -0.000001960 0.000001909 0.000000729 48 1 -0.000001854 0.000001626 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003174 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000731 RMS 0.000000126 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 2.55D-11 DEPred=-1.34D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00016 0.00299 0.00385 0.00533 0.00791 Eigenvalues --- 0.00896 0.01253 0.01356 0.01597 0.01784 Eigenvalues --- 0.01831 0.01937 0.01991 0.02097 0.02149 Eigenvalues --- 0.02155 0.02169 0.02174 0.02205 0.02212 Eigenvalues --- 0.02222 0.02230 0.02240 0.02244 0.02261 Eigenvalues --- 0.02274 0.02304 0.02315 0.02414 0.02486 Eigenvalues --- 0.02738 0.02920 0.03550 0.04024 0.04373 Eigenvalues --- 0.04837 0.05090 0.05277 0.05576 0.05609 Eigenvalues --- 0.05869 0.06387 0.06511 0.06892 0.07296 Eigenvalues --- 0.07935 0.08287 0.08450 0.09489 0.10682 Eigenvalues --- 0.13775 0.15495 0.15855 0.15975 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16019 0.16106 0.16273 0.16852 0.18330 Eigenvalues --- 0.19516 0.20296 0.21437 0.22044 0.22155 Eigenvalues --- 0.22924 0.23079 0.23487 0.23581 0.24021 Eigenvalues --- 0.24463 0.24848 0.24881 0.24980 0.25073 Eigenvalues --- 0.25742 0.25905 0.25956 0.26655 0.27546 Eigenvalues --- 0.27965 0.28544 0.29412 0.30169 0.30341 Eigenvalues --- 0.30947 0.32795 0.34047 0.34523 0.34625 Eigenvalues --- 0.34636 0.34771 0.34881 0.35077 0.35322 Eigenvalues --- 0.35428 0.35505 0.35516 0.35569 0.35613 Eigenvalues --- 0.35684 0.35902 0.35959 0.36127 0.36466 Eigenvalues --- 0.38491 0.40119 0.41070 0.42334 0.42628 Eigenvalues --- 0.43064 0.43624 0.45507 0.45870 0.46627 Eigenvalues --- 0.46859 0.47141 0.47161 0.47469 0.47766 Eigenvalues --- 0.48048 0.48421 0.49117 0.50787 0.52340 Eigenvalues --- 0.53167 0.53528 0.53794 0.55846 0.59712 Eigenvalues --- 0.63651 0.67593 1.27498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.13166973D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24921 0.24405 0.26816 0.12724 0.11135 Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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D70 3.13769 0.00000 0.00000 0.00000 0.00000 3.13768 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83204 0.00000 0.00000 0.00000 0.00000 2.83204 D74 -0.30739 0.00000 0.00000 0.00000 0.00000 -0.30739 D75 -0.32079 0.00000 0.00000 0.00000 0.00000 -0.32079 D76 2.82296 0.00000 0.00000 0.00000 0.00000 2.82296 D77 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13609 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.236058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992864 7.927268 6.676620 2 9 0 -2.008220 10.811955 2.835794 3 9 0 2.410650 9.471207 -0.001267 4 8 0 1.072976 8.393577 4.469783 5 7 0 1.117554 11.168662 5.085046 6 7 0 2.150458 10.905443 5.917290 7 7 0 2.702054 12.547930 4.464177 8 7 0 -0.511188 7.358209 6.486002 9 7 0 3.789596 4.282738 11.979352 10 6 0 3.071513 11.757082 5.506359 11 6 0 1.466656 12.143173 4.227427 12 6 0 -0.104994 10.395902 5.144849 13 6 0 -0.064650 9.168945 4.192746 14 6 0 -1.365122 8.318989 4.371651 15 6 0 -1.373239 7.103708 3.433127 16 6 0 -1.499125 7.858964 5.799888 17 6 0 -2.209183 7.235627 8.040160 18 6 0 -0.890798 7.007286 7.765125 19 6 0 2.997888 4.745098 11.268982 20 6 0 0.109869 6.429481 8.681378 21 6 0 -0.108305 6.399068 10.064162 22 6 0 0.832880 5.844388 10.916446 23 6 0 2.017658 5.316984 10.389951 24 6 0 2.251516 5.349741 9.010911 25 6 0 1.300894 5.903245 8.167523 26 6 0 0.061711 9.652644 2.750730 27 6 0 1.187198 9.326287 1.996231 28 6 0 1.312098 9.800869 0.700742 29 6 0 0.351369 10.601341 0.105452 30 6 0 -0.777131 10.933125 0.846805 31 6 0 -0.900391 10.457873 2.141109 32 1 0 4.041862 11.814081 5.978951 33 1 0 0.798841 12.522215 3.467302 34 1 0 0.906314 7.948039 5.319919 35 1 0 -2.219945 8.956318 4.135328 36 1 0 -2.757663 7.021954 8.945379 37 1 0 -1.011539 6.826251 10.485622 38 1 0 0.658295 5.826298 11.986007 39 1 0 3.170382 4.941374 8.606020 40 1 0 1.475837 5.924989 7.098391 41 1 0 1.960871 8.706611 2.429085 42 1 0 0.483677 10.955187 -0.909696 43 1 0 -1.560761 11.556274 0.432866 44 1 0 -0.945946 11.045295 4.899824 45 1 0 -0.211060 10.061040 6.177044 46 1 0 -0.493667 6.482366 3.614217 47 1 0 -2.269501 6.501833 3.599611 48 1 0 -1.364685 7.426072 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903355 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649584 4.244083 4.789671 0.000000 5 N 5.471314 3.867408 5.515799 2.842821 0.000000 6 N 5.991649 5.176771 6.095413 3.092849 1.352332 7 N 7.660124 5.277492 5.430592 4.462351 2.190547 8 N 2.553210 5.243424 7.422032 2.765267 4.374361 9 N 9.348975 12.643181 13.128479 8.981796 10.103822 10 C 7.267300 5.816259 5.999659 4.047444 2.083674 11 C 6.607549 3.972851 5.090420 3.777987 1.344267 12 C 4.096373 3.021110 5.802244 2.419222 1.447535 13 C 4.035570 2.884140 4.879367 1.404329 2.488508 14 C 2.848836 2.997885 5.891220 2.441212 3.846199 15 C 3.717752 3.809344 5.631868 2.953369 5.045467 16 C 1.733372 4.214877 7.179072 2.944605 4.279265 17 C 1.718070 6.317906 9.539666 4.986081 5.938741 18 C 2.539663 6.326329 8.791320 4.078907 5.341661 19 C 8.191770 11.531978 12.235173 7.952722 9.112567 20 C 3.986147 7.606789 9.483355 4.745817 6.033976 21 C 4.704414 8.679432 10.821092 6.055622 7.003095 22 C 6.078719 9.901794 11.612047 6.936532 7.901529 23 C 6.760750 10.171907 11.197742 6.738415 7.949486 24 C 6.292542 9.279721 9.911164 5.592472 7.110424 25 C 4.975521 7.966995 8.982820 4.463965 6.104088 26 C 5.264975 2.373995 3.622695 2.358613 2.976936 27 C 6.429324 3.622536 2.346878 2.646026 3.597218 28 C 7.599618 4.074954 1.344734 4.030300 4.596829 29 C 7.843138 3.614801 2.351431 4.943918 5.070035 30 C 6.923250 2.342293 3.608099 4.795641 4.648440 31 C 5.599399 1.354713 4.065252 3.684864 3.639244 32 H 8.067306 6.891095 6.626683 4.774067 3.125253 33 H 6.766852 3.347145 4.892602 4.257437 2.133256 34 H 4.128517 4.781987 5.735686 0.974172 3.236077 35 H 2.848598 2.275304 6.230485 3.357361 4.115257 36 H 2.454013 7.228610 10.618511 6.048645 6.864012 37 H 4.432424 8.683265 11.343810 6.556831 7.249537 38 H 6.777509 10.756090 12.651120 7.953395 8.739280 39 H 7.115037 9.725078 9.756125 5.781459 7.442477 40 H 4.914906 7.361442 7.990913 3.628472 5.628324 41 H 6.571789 4.511271 2.587184 2.247398 3.718468 42 H 8.877321 4.500973 2.596279 5.987314 6.031941 43 H 7.362409 2.555053 4.506449 5.765061 5.382044 44 H 4.131461 2.333044 6.145338 3.360446 2.075467 45 H 3.541326 3.867508 6.737417 2.709967 2.045605 46 H 4.208567 4.652435 5.517242 2.615166 5.169211 47 H 3.467435 4.385070 6.609638 3.938026 5.954658 48 H 4.613159 3.475268 4.914436 3.347489 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471092 6.430078 0.000000 9 N 9.126642 11.223815 7.624445 0.000000 10 C 1.320036 1.359443 5.757215 9.913683 0.000000 11 C 2.203451 1.321396 5.648797 11.281615 2.088133 12 C 2.437901 3.601952 3.345335 9.962382 3.474722 13 C 3.300936 4.375598 2.955873 9.968023 4.273119 14 C 4.630123 5.868085 2.474425 10.036910 5.726410 15 C 5.748104 6.878272 3.182444 10.375486 6.760769 16 C 4.755447 6.435871 1.302892 8.885142 6.014334 17 C 6.081167 8.070221 2.305129 7.760293 7.399287 18 C 5.278196 7.382653 1.379639 6.862140 6.585020 19 C 8.204181 10.357464 6.482195 1.159830 9.076407 20 C 5.642554 7.870173 2.463315 5.387535 6.872802 21 C 6.527324 8.778750 3.726324 4.831195 7.719658 22 C 7.234767 9.490156 4.871037 3.508660 8.321086 23 C 7.159134 9.373888 5.079614 2.595309 8.150763 24 C 6.359759 8.525826 4.247545 3.509391 7.349034 25 C 5.550432 7.734977 2.868462 4.832155 6.669655 26 C 3.994931 4.276680 4.420962 11.309311 4.591411 27 C 4.335471 4.331804 5.188053 11.483579 4.666948 28 C 5.397713 4.862280 6.539128 12.798235 5.478710 29 C 6.091524 5.321035 7.209254 13.882927 6.156681 30 C 5.855029 5.272352 6.682162 13.748318 6.099377 31 C 4.875197 4.768919 5.351401 12.526744 5.365526 32 H 2.099246 2.151316 6.390787 9.632735 1.080819 33 H 3.231604 2.148637 6.123372 12.218372 3.147732 34 H 3.263584 5.011583 1.927942 8.129933 4.385390 35 H 5.106359 6.101958 3.316545 10.930949 6.141949 36 H 6.952730 8.968060 3.347873 7.718479 8.259999 37 H 6.892582 9.098692 4.065746 5.634855 8.110331 38 H 8.053172 10.292483 5.827906 3.491085 9.109536 39 H 6.621150 8.673747 4.887691 3.492363 7.488094 40 H 5.162852 7.232292 2.525353 5.645729 6.252524 41 H 4.127757 4.409839 4.938404 10.682813 4.473088 42 H 7.027687 6.027980 8.283983 14.885505 6.964603 43 H 6.653994 5.950331 7.440821 14.657831 6.873035 44 H 3.262287 3.969333 4.037274 10.875536 4.124864 45 H 2.521359 4.195804 2.736938 9.113770 3.755217 46 H 5.644391 6.908410 3.002425 9.651953 6.641787 47 H 6.655784 7.875222 3.486588 10.576252 7.731737 48 H 6.075138 6.861190 4.184984 11.331890 6.939170 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345464 1.553561 0.000000 14 C 4.760687 2.549377 1.563861 0.000000 15 C 5.838846 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967951 2.521245 1.506466 2.487532 17 C 7.220300 4.774702 4.810336 3.917150 4.684117 18 C 6.667100 4.355003 4.256428 3.668952 4.359845 19 C 10.327617 8.891820 8.889470 8.909641 9.277414 20 C 7.370537 5.318430 5.261457 4.931488 5.495300 21 C 8.339227 6.338322 6.492121 6.137618 6.787282 22 C 9.209742 7.409941 7.554229 7.334112 7.902715 23 C 9.212880 7.603431 7.588080 7.528291 7.942793 24 C 8.345565 6.779626 6.570058 6.589327 6.879457 25 C 7.381635 5.594377 5.322439 5.229923 5.568357 26 C 3.218266 2.512376 1.526219 2.538085 3.003636 27 C 3.604328 3.567581 2.533093 3.629271 3.682440 28 C 4.236483 4.702372 3.806423 4.779022 4.685258 29 C 4.540021 5.064188 4.350955 5.133803 5.126513 30 C 4.234076 4.383327 3.849062 4.427638 4.659275 31 C 3.577131 3.107886 2.563009 3.125079 3.625372 32 H 3.131745 4.461320 5.201030 6.635854 7.615258 33 H 1.080481 2.855221 3.537839 4.813283 5.837750 34 H 4.371117 2.654322 1.924552 2.489224 3.077214 35 H 4.873967 2.750374 2.166519 1.092136 2.154567 36 H 8.144373 5.732731 5.869362 4.953832 5.684033 37 H 8.577652 6.487534 6.781232 6.303485 7.067213 38 H 10.037525 8.262284 8.510632 8.263542 8.883167 39 H 8.598876 7.242905 6.914823 7.064627 7.216578 40 H 6.848966 5.128784 4.619429 4.608405 4.789653 41 H 3.910018 3.807476 2.725250 3.871181 3.833235 42 H 5.363543 6.108752 5.433806 6.185486 6.094436 43 H 4.889621 5.066410 4.698339 5.102188 5.372344 44 H 2.734612 1.090390 2.190281 2.808455 4.227279 45 H 3.309232 1.090326 2.180529 2.761529 4.198280 46 H 6.021928 4.220150 2.781449 2.169406 1.092020 47 H 6.795420 4.715573 3.510935 2.171636 1.092362 48 H 5.800463 4.242459 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034815 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420870 23 C 6.316494 5.202777 4.266843 1.435479 2.792227 24 C 5.538427 4.939307 3.764781 2.453884 2.420967 25 C 4.155796 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243157 5.748856 10.259911 6.750088 27 C 4.882333 7.241225 6.555605 10.499990 7.365006 28 C 6.138018 8.535042 7.909637 11.835979 8.746551 29 C 6.585710 8.991332 8.551655 12.881151 9.539877 30 C 5.874076 8.213806 7.955392 12.695046 9.080204 31 C 4.527635 6.847964 6.598196 11.452093 7.747495 32 H 6.810107 8.017879 7.115253 8.890716 7.194275 33 H 5.698028 7.609681 7.193094 11.233235 8.048769 34 H 2.454474 4.196852 3.177052 7.072825 3.773559 35 H 2.120030 4.267154 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822898 2.753585 2.729187 4.584796 2.161083 38 H 6.859610 5.077238 4.648685 2.675222 3.403700 39 H 6.179887 5.875671 4.633388 2.675751 3.403951 40 H 3.778461 4.022943 2.686422 4.593757 2.150867 41 H 4.904324 7.144040 6.284348 9.742318 6.906713 42 H 7.650924 10.059153 9.629518 13.899880 10.611807 43 H 6.517579 8.772649 8.654719 13.586567 9.854591 44 H 3.356908 5.096180 4.951617 9.788385 6.059756 45 H 2.578856 3.930223 3.508483 8.030218 4.422997 46 H 2.771845 4.806179 4.202771 8.590953 5.103251 47 H 2.697500 4.501173 4.416764 9.468408 5.611683 48 H 3.440344 5.716553 5.412660 10.250083 6.538713 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006307 9.043033 8.998966 7.905701 6.703374 27 C 8.679772 9.582244 9.339096 8.133353 7.057974 28 C 10.062973 10.965583 10.699711 9.473857 8.422851 29 C 10.818794 11.821085 11.682118 10.511759 9.379270 30 C 10.293913 11.396712 11.420311 10.344057 9.121995 31 C 8.937341 10.064543 10.148258 9.122594 7.868161 32 H 7.952056 8.385324 8.109661 7.361102 6.873190 33 H 9.046236 10.004213 10.065979 9.180755 8.133567 34 H 5.092799 5.979286 5.819172 4.710005 3.527850 35 H 6.793350 8.061477 8.385841 7.534764 6.162480 36 H 2.942577 4.261897 5.272324 5.281332 4.281175 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873092 3.408434 2.156911 1.083982 2.147664 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240184 9.027734 8.652640 7.394152 6.420600 42 H 11.896816 12.887974 12.721025 11.531034 10.420455 43 H 11.021264 12.176232 12.283215 11.253328 9.998537 44 H 6.997103 8.149442 8.469829 7.717781 6.493600 45 H 5.341374 6.428988 6.724718 6.024236 4.851316 46 H 6.461983 7.449113 7.319524 6.159803 4.928329 47 H 6.817018 7.974527 8.117408 7.144864 5.828537 48 H 7.844303 8.946463 8.938407 7.825002 6.542892 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561908 5.495479 6.274084 7.041908 7.094906 33 H 3.048159 3.539608 3.914462 3.897695 3.446143 34 H 3.196837 3.609067 4.993439 5.876959 5.635022 35 H 2.758250 4.039955 4.998498 5.055459 4.099252 36 H 7.296786 8.316402 9.605174 10.031072 9.209053 37 H 8.304754 9.118903 10.487685 11.129096 10.479893 38 H 10.014349 10.598362 11.982565 12.807921 12.337825 39 H 8.132916 8.176172 9.463685 10.594419 10.568318 40 H 5.898926 6.138744 7.481923 8.487279 8.321035 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751991 3.992010 4.927439 4.986595 4.058083 45 H 3.461333 4.469249 5.690131 6.121478 5.430692 46 H 3.332374 3.678461 4.770910 5.476448 5.248635 47 H 4.010332 4.743115 5.667003 5.990332 5.425998 48 H 2.668837 3.205872 3.956875 4.271326 3.876166 31 32 33 34 35 31 C 0.000000 32 H 6.402671 0.000000 33 H 2.984575 4.162574 0.000000 34 H 4.434894 5.021181 4.936276 0.000000 35 H 2.823616 7.125727 4.719635 3.491902 0.000000 36 H 7.845578 8.831632 8.538789 5.237015 5.212244 37 H 9.101206 8.409839 9.218368 5.623261 6.806149 38 H 10.991042 9.131637 10.836207 7.000002 8.928294 39 H 9.423270 7.409121 9.460432 4.996448 8.072328 40 H 7.125177 6.520663 7.560855 2.753190 5.623833 41 H 3.366997 5.156398 4.121534 3.169297 4.522482 42 H 3.386794 7.800759 4.659723 6.930344 6.062782 43 H 2.135572 7.887643 3.963403 6.556608 4.571929 44 H 2.820931 5.160793 2.697720 3.633228 2.563465 45 H 4.113567 4.604317 3.797366 2.539283 3.069957 46 H 4.259123 7.388516 6.178344 2.649068 3.061377 47 H 4.433051 8.585717 6.758493 3.890601 2.512756 48 H 3.077191 7.833854 5.640310 3.743932 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291717 4.957230 4.303253 0.000000 40 H 4.747338 4.297982 4.956501 2.472231 0.000000 41 H 8.219776 8.790834 10.066164 7.334470 5.456657 42 H 11.095004 12.212169 13.879307 11.572951 9.508772 43 H 9.718823 11.123519 13.085561 11.530007 9.239131 44 H 5.986327 7.000413 8.945698 8.242445 6.075877 45 H 4.835794 5.446877 7.241054 6.598867 4.560857 46 H 5.817054 6.899468 8.476102 6.381066 4.040926 47 H 5.393150 7.007487 8.908421 7.555891 5.157690 48 H 6.714370 8.125952 9.936999 8.086113 5.700449 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474772 5.983516 4.537930 0.000000 45 H 4.538607 7.176632 6.087118 1.772036 0.000000 46 H 3.518034 6.436391 6.083111 4.762107 4.410766 47 H 4.911947 6.909863 6.006494 4.907688 4.852659 48 H 3.563800 5.172624 4.574449 4.424439 4.755956 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729768 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 3126.4898088331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473531990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3091 1623. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3672 3573. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000067 0.000001797 0.000001225 2 9 0.000000377 0.000001837 0.000001217 3 9 -0.000001436 -0.000000475 -0.000000683 4 8 -0.000000424 -0.000000162 -0.000000442 5 7 0.000001315 -0.000000338 0.000000113 6 7 0.000001457 -0.000000952 -0.000000245 7 7 0.000002354 -0.000001368 -0.000000399 8 7 -0.000000229 0.000000497 0.000000025 9 7 0.000000020 -0.000003142 -0.000001898 10 6 0.000002122 -0.000001733 -0.000000609 11 6 0.000001626 -0.000000666 0.000000158 12 6 0.000001260 0.000000266 0.000000373 13 6 -0.000000293 0.000000384 0.000000182 14 6 -0.000000501 0.000001223 0.000000546 15 6 -0.000001576 0.000001195 0.000000454 16 6 -0.000000218 0.000001064 0.000000578 17 6 0.000000269 0.000001177 0.000000636 18 6 -0.000000064 0.000000332 0.000000431 19 6 -0.000000353 -0.000002430 -0.000001752 20 6 -0.000000009 -0.000000372 -0.000000267 21 6 0.000000494 -0.000000453 -0.000000285 22 6 0.000000637 -0.000001254 -0.000000636 23 6 -0.000000053 -0.000001796 -0.000001036 24 6 -0.000000540 -0.000001733 -0.000001055 25 6 -0.000000748 -0.000000882 -0.000000654 26 6 -0.000000410 0.000000533 0.000000280 27 6 -0.000000903 0.000000045 -0.000000117 28 6 -0.000001133 0.000000176 -0.000000198 29 6 -0.000000732 0.000000731 0.000000403 30 6 -0.000000350 0.000001365 0.000000748 31 6 0.000000007 0.000001276 0.000000882 32 1 0.000002220 -0.000002374 -0.000000905 33 1 0.000001669 0.000000006 0.000000425 34 1 -0.000000404 -0.000000437 -0.000000134 35 1 -0.000000168 0.000001864 0.000001041 36 1 0.000000352 0.000001388 0.000000934 37 1 0.000000835 0.000000063 0.000000241 38 1 0.000000839 -0.000001213 -0.000000595 39 1 -0.000001053 -0.000002165 -0.000001589 40 1 -0.000000975 -0.000000913 -0.000000865 41 1 -0.000001021 -0.000000572 -0.000000597 42 1 -0.000000934 0.000000857 0.000000276 43 1 -0.000000048 0.000001907 0.000001174 44 1 0.000001336 0.000000997 0.000000891 45 1 0.000001225 0.000000169 0.000000447 46 1 -0.000002039 0.000000823 -0.000000001 47 1 -0.000001998 0.000001884 0.000000730 48 1 -0.000001869 0.000001574 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000394 RMS 0.000000095 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.64D-11 DEPred=-1.24D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00016 0.00254 0.00326 0.00540 0.00667 Eigenvalues --- 0.00921 0.01002 0.01170 0.01476 0.01824 Eigenvalues --- 0.01877 0.02008 0.02056 0.02077 0.02125 Eigenvalues --- 0.02150 0.02167 0.02175 0.02188 0.02211 Eigenvalues --- 0.02213 0.02225 0.02235 0.02244 0.02249 Eigenvalues --- 0.02262 0.02285 0.02314 0.02464 0.02532 Eigenvalues --- 0.02853 0.03026 0.03479 0.03849 0.04308 Eigenvalues --- 0.04632 0.04819 0.05258 0.05516 0.05590 Eigenvalues --- 0.05662 0.06213 0.06525 0.06806 0.06903 Eigenvalues --- 0.08421 0.08457 0.08707 0.09498 0.10708 Eigenvalues --- 0.13874 0.14072 0.15786 0.15913 0.15990 Eigenvalues --- 0.15998 0.15999 0.16002 0.16003 0.16009 Eigenvalues --- 0.16020 0.16072 0.16199 0.17529 0.18323 Eigenvalues --- 0.19208 0.19942 0.21052 0.21879 0.22032 Eigenvalues --- 0.22498 0.22926 0.22976 0.23641 0.23902 Eigenvalues --- 0.24128 0.24660 0.24910 0.25003 0.25029 Eigenvalues --- 0.25675 0.25876 0.26177 0.26800 0.27307 Eigenvalues --- 0.27587 0.29179 0.29847 0.30469 0.30878 Eigenvalues --- 0.32718 0.33358 0.33926 0.34548 0.34562 Eigenvalues --- 0.34641 0.34739 0.35061 0.35111 0.35318 Eigenvalues --- 0.35421 0.35504 0.35565 0.35585 0.35614 Eigenvalues --- 0.35859 0.35919 0.36026 0.36163 0.36811 Eigenvalues --- 0.38752 0.39943 0.40812 0.41855 0.42551 Eigenvalues --- 0.43037 0.43792 0.45305 0.45796 0.46084 Eigenvalues --- 0.46880 0.46948 0.47115 0.47165 0.47711 Eigenvalues --- 0.47928 0.48332 0.49765 0.50321 0.52327 Eigenvalues --- 0.52926 0.53307 0.53851 0.55629 0.59595 Eigenvalues --- 0.62880 0.67219 1.27774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.84427467D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29928 0.28386 0.28013 0.32995 -0.19322 Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 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0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.832327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.927273 6.676623 2 9 0 -2.008218 10.811959 2.835794 3 9 0 2.410648 9.471198 -0.001268 4 8 0 1.072977 8.393580 4.469785 5 7 0 1.117554 11.168664 5.085048 6 7 0 2.150455 10.905447 5.917294 7 7 0 2.702058 12.547926 4.464174 8 7 0 -0.511188 7.358209 6.486002 9 7 0 3.789598 4.282737 11.979349 10 6 0 3.071513 11.757082 5.506361 11 6 0 1.466659 12.143171 4.227425 12 6 0 -0.104993 10.395905 5.144850 13 6 0 -0.064649 9.168946 4.192747 14 6 0 -1.365121 8.318991 4.371652 15 6 0 -1.373241 7.103709 3.433128 16 6 0 -1.499126 7.858966 5.799889 17 6 0 -2.209182 7.235631 8.040162 18 6 0 -0.890798 7.007288 7.765126 19 6 0 2.997889 4.745098 11.268979 20 6 0 0.109869 6.429482 8.681377 21 6 0 -0.108310 6.399057 10.064160 22 6 0 0.832874 5.844375 10.916444 23 6 0 2.017658 5.316983 10.389949 24 6 0 2.251521 5.349753 9.010911 25 6 0 1.300898 5.903257 8.167523 26 6 0 0.061711 9.652644 2.750730 27 6 0 1.187196 9.326284 1.996231 28 6 0 1.312096 9.800863 0.700741 29 6 0 0.351369 10.601336 0.105451 30 6 0 -0.777131 10.933122 0.846804 31 6 0 -0.900390 10.457873 2.141108 32 1 0 4.041861 11.814082 5.978956 33 1 0 0.798845 12.522212 3.467298 34 1 0 0.906313 7.948038 5.319919 35 1 0 -2.219943 8.956321 4.135329 36 1 0 -2.757664 7.021961 8.945381 37 1 0 -1.011549 6.826230 10.485621 38 1 0 0.658285 5.826275 11.986003 39 1 0 3.170392 4.941396 8.606019 40 1 0 1.475845 5.925011 7.098392 41 1 0 1.960868 8.706606 2.429086 42 1 0 0.483677 10.955179 -0.909699 43 1 0 -1.560760 11.556272 0.432863 44 1 0 -0.945947 11.045297 4.899827 45 1 0 -0.211058 10.061040 6.177045 46 1 0 -0.493667 6.482370 3.614216 47 1 0 -2.269501 6.501833 3.599616 48 1 0 -1.364691 7.426075 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903357 0.000000 3 F 8.727878 5.419680 0.000000 4 O 4.649584 4.244084 4.789670 0.000000 5 N 5.471312 3.867406 5.515803 2.842820 0.000000 6 N 5.991646 5.176770 6.095420 3.092850 1.352332 7 N 7.660123 5.277490 5.430593 4.462346 2.190548 8 N 2.553210 5.243426 7.422029 2.765267 4.374362 9 N 9.348974 12.643180 13.128473 8.981793 10.103820 10 C 7.267297 5.816258 5.999665 4.047442 2.083674 11 C 6.607548 3.972849 5.090422 3.777983 1.344268 12 C 4.096372 3.021110 5.802246 2.419221 1.447534 13 C 4.035570 2.884142 4.879366 1.404328 2.488508 14 C 2.848837 2.997887 5.891218 2.441212 3.846199 15 C 3.717753 3.809347 5.631864 2.953372 5.045468 16 C 1.733372 4.214879 7.179070 2.944606 4.279265 17 C 1.718069 6.317908 9.539664 4.986081 5.938739 18 C 2.539663 6.326331 8.791318 4.078908 5.341661 19 C 8.191768 11.531978 12.235168 7.952719 9.112566 20 C 3.986146 7.606790 9.483351 4.745816 6.033976 21 C 4.704412 8.679437 10.821092 6.055625 7.003103 22 C 6.078718 9.901798 11.612047 6.936534 7.901536 23 C 6.760749 10.171907 11.197738 6.738413 7.949486 24 C 6.292541 9.279717 9.911155 5.592465 7.110415 25 C 4.975521 7.966991 8.982811 4.463958 6.104079 26 C 5.264975 2.373995 3.622695 2.358612 2.976938 27 C 6.429323 3.622536 2.346878 2.646025 3.597221 28 C 7.599617 4.074955 1.344734 4.030300 4.596833 29 C 7.843137 3.614801 2.351431 4.943917 5.070038 30 C 6.923250 2.342293 3.608099 4.795641 4.648443 31 C 5.599399 1.354713 4.065252 3.684864 3.639245 32 H 8.067302 6.891093 6.626691 4.774066 3.125253 33 H 6.766851 3.347142 4.892601 4.257433 2.133256 34 H 4.128516 4.781988 5.735684 0.974173 3.236080 35 H 2.848599 2.275305 6.230482 3.357360 4.115254 36 H 2.454011 7.228611 10.618509 6.048645 6.864010 37 H 4.432422 8.683274 11.343814 6.556837 7.249552 38 H 6.777506 10.756097 12.651123 7.953400 8.739293 39 H 7.115036 9.725071 9.756111 5.781449 7.442462 40 H 4.914905 7.361434 7.990899 3.628458 5.628306 41 H 6.571787 4.511271 2.587184 2.247396 3.718472 42 H 8.877320 4.500974 2.596279 5.987312 6.031945 43 H 7.362410 2.555053 4.506449 5.765061 5.382047 44 H 4.131458 2.333045 6.145343 3.360446 2.075467 45 H 3.541324 3.867508 6.737418 2.709965 2.045605 46 H 4.208570 4.652435 5.517233 2.615166 5.169210 47 H 3.467434 4.385074 6.609636 3.938027 5.954658 48 H 4.613158 3.475267 4.914435 3.347494 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471093 6.430078 0.000000 9 N 9.126641 11.223811 7.624444 0.000000 10 C 1.320036 1.359443 5.757216 9.913680 0.000000 11 C 2.203451 1.321396 5.648797 11.281613 2.088133 12 C 2.437899 3.601951 3.345337 9.962381 3.474721 13 C 3.300937 4.375596 2.955873 9.968020 4.273119 14 C 4.630123 5.868083 2.474425 10.036908 5.726409 15 C 5.748106 6.878271 3.182443 10.375484 6.760770 16 C 4.755447 6.435870 1.302893 8.885141 6.014334 17 C 6.081164 8.070220 2.305130 7.760292 7.399285 18 C 5.278196 7.382653 1.379640 6.862140 6.585019 19 C 8.204180 10.357461 6.482193 1.159830 9.076404 20 C 5.642554 7.870172 2.463314 5.387535 6.872801 21 C 6.527333 8.778759 3.726325 4.831195 7.719666 22 C 7.234775 9.490165 4.871038 3.508659 8.321094 23 C 7.159134 9.373886 5.079613 2.595309 8.150762 24 C 6.359750 8.525813 4.247543 3.509391 7.349022 25 C 5.550422 7.734964 2.868458 4.832155 6.669643 26 C 3.994934 4.276678 4.420962 11.309308 4.591413 27 C 4.335477 4.331804 5.188051 11.483575 4.666952 28 C 5.397720 4.862281 6.539126 12.798231 5.478716 29 C 6.091529 5.321036 7.209252 13.882923 6.156685 30 C 5.855032 5.272354 6.682162 13.748316 6.099381 31 C 4.875199 4.768919 5.351402 12.526742 5.365528 32 H 2.099246 2.151317 6.390786 9.632731 1.080819 33 H 3.231603 2.148637 6.123372 12.218369 3.147733 34 H 3.263589 5.011583 1.927941 8.129930 4.385393 35 H 5.106357 6.101956 3.316545 10.930947 6.141946 36 H 6.952727 8.968058 3.347874 7.718480 8.259997 37 H 6.892597 9.098709 4.065749 5.634855 8.110347 38 H 8.053185 10.292498 5.827907 3.491084 9.109550 39 H 6.621134 8.673725 4.887687 3.492363 7.488073 40 H 5.162833 7.232268 2.525347 5.645729 6.252502 41 H 4.127764 4.409839 4.938401 10.682808 4.473092 42 H 7.027692 6.027982 8.283981 14.885501 6.964608 43 H 6.653997 5.950333 7.440822 14.657829 6.873039 44 H 3.262285 3.969335 4.037275 10.875533 4.124864 45 H 2.521357 4.195804 2.736938 9.113768 3.755216 46 H 5.644392 6.908405 3.002425 9.651953 6.641786 47 H 6.655784 7.875220 3.486584 10.576246 7.731736 48 H 6.075141 6.861189 4.184983 11.331889 6.939172 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345462 1.553561 0.000000 14 C 4.760686 2.549378 1.563860 0.000000 15 C 5.838845 3.921351 2.560202 1.535514 0.000000 16 C 5.442695 2.967952 2.521245 1.506466 2.487532 17 C 7.220299 4.774701 4.810335 3.917151 4.684118 18 C 6.667100 4.355004 4.256427 3.668952 4.359845 19 C 10.327615 8.891819 8.889467 8.909639 9.277412 20 C 7.370537 5.318431 5.261456 4.931487 5.495299 21 C 8.339236 6.338329 6.492124 6.137619 6.787280 22 C 9.209750 7.409947 7.554232 7.334112 7.902713 23 C 9.212879 7.603430 7.588078 7.528289 7.942792 24 C 8.345554 6.779619 6.570052 6.589324 6.879456 25 C 7.381624 5.594369 5.322433 5.229920 5.568357 26 C 3.218264 2.512376 1.526219 2.538084 3.003635 27 C 3.604327 3.567582 2.533092 3.629269 3.682438 28 C 4.236484 4.702374 3.806423 4.779020 4.685255 29 C 4.540022 5.064189 4.350955 5.133801 5.126510 30 C 4.234077 4.383329 3.849063 4.427637 4.659273 31 C 3.577131 3.107887 2.563010 3.125079 3.625371 32 H 3.131745 4.461318 5.201029 6.635853 7.615259 33 H 1.080481 2.855221 3.537837 4.813281 5.837747 34 H 4.371118 2.654325 1.924552 2.489223 3.077212 35 H 4.873964 2.750372 2.166518 1.092135 2.154567 36 H 8.144373 5.732730 5.869361 4.953832 5.684034 37 H 8.577668 6.487546 6.781238 6.303488 7.067210 38 H 10.037539 8.262293 8.510636 8.263543 8.883164 39 H 8.598857 7.242893 6.914813 7.064622 7.216578 40 H 6.848945 5.128769 4.619417 4.608399 4.789653 41 H 3.910018 3.807477 2.725249 3.871178 3.833232 42 H 5.363545 6.108754 5.433806 6.185484 6.094433 43 H 4.889623 5.066412 4.698340 5.102188 5.372343 44 H 2.734614 1.090390 2.190283 2.808456 4.227281 45 H 3.309232 1.090326 2.180528 2.761528 4.198280 46 H 6.021924 4.220150 2.781447 2.169405 1.092019 47 H 6.795419 4.715573 3.510935 2.171636 1.092362 48 H 5.800462 4.242460 2.824760 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735001 6.613743 5.702313 0.000000 20 C 3.596562 2.537525 1.474690 4.227705 0.000000 21 C 4.716959 3.034813 2.503556 3.719629 1.400220 22 C 5.972933 4.411655 3.775476 2.453564 2.420869 23 C 6.316493 5.202777 4.266843 1.435478 2.792227 24 C 5.538425 4.939308 3.764781 2.453883 2.420967 25 C 4.155793 3.756608 2.486833 3.720233 1.399825 26 C 3.866635 6.243156 5.748856 10.259908 6.750087 27 C 4.882332 7.241223 6.555604 10.499986 7.365003 28 C 6.138017 8.535041 7.909636 11.835975 8.746549 29 C 6.585708 8.991331 8.551654 12.881147 9.539875 30 C 5.874076 8.213806 7.955393 12.695044 9.080203 31 C 4.527636 6.847964 6.598197 11.452091 7.747495 32 H 6.810106 8.017875 7.115251 8.890711 7.194273 33 H 5.698027 7.609681 7.193094 11.233232 8.048768 34 H 2.454473 4.196851 3.177051 7.072823 3.773558 35 H 2.120030 4.267154 4.329062 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822899 2.753580 2.729186 4.584796 2.161083 38 H 6.859611 5.077235 4.648684 2.675222 3.403700 39 H 6.179884 5.875672 4.633387 2.675751 3.403950 40 H 3.778458 4.022945 2.686421 4.593757 2.150866 41 H 4.904321 7.144037 6.284346 9.742313 6.906710 42 H 7.650922 10.059152 9.629517 13.899876 10.611805 43 H 6.517579 8.772650 8.654720 13.586566 9.854591 44 H 3.356908 5.096177 4.951616 9.788383 6.059754 45 H 2.578856 3.930222 3.508483 8.030216 4.422996 46 H 2.771846 4.806183 4.202773 8.590953 5.103252 47 H 2.697497 4.501171 4.416761 9.468402 5.611678 48 H 3.440342 5.716552 5.412660 10.250082 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006310 9.043035 8.998964 7.905694 6.703368 27 C 8.679774 9.582245 9.339093 8.133346 7.057966 28 C 10.062975 10.965584 10.699708 9.473849 8.422843 29 C 10.818796 11.821087 11.682115 10.511751 9.379262 30 C 10.293917 11.396715 11.420310 10.344051 9.121989 31 C 8.937345 10.064546 10.148257 9.122588 7.868156 32 H 7.952063 8.385331 8.109657 7.361088 6.873176 33 H 9.046245 10.004221 10.065978 9.180745 8.133556 34 H 5.092801 5.979288 5.819170 4.709999 3.527843 35 H 6.793352 8.061477 8.385840 7.534761 6.162476 36 H 2.942576 4.261897 5.272326 5.281336 4.281178 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240184 9.027734 8.652636 7.394143 6.420591 42 H 11.896818 12.887975 12.721021 11.531026 10.420447 43 H 11.021268 12.176236 12.283214 11.253322 9.998531 44 H 6.997108 8.149446 8.469827 7.717774 6.493591 45 H 5.341380 6.428994 6.724717 6.024228 4.851307 46 H 6.461983 7.449113 7.319524 6.159804 4.928331 47 H 6.817011 7.974519 8.117402 7.144861 5.828535 48 H 7.844301 8.946461 8.938407 7.825003 6.542892 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428871 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561910 5.495484 6.274091 7.041914 7.094911 33 H 3.048156 3.539606 3.914461 3.897694 3.446142 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758247 4.039952 4.998495 5.055457 4.099250 36 H 7.296785 8.316400 9.605172 10.031071 9.209053 37 H 8.304760 9.118908 10.487690 11.129102 10.479900 38 H 10.014354 10.598366 11.982569 12.807925 12.337831 39 H 8.132906 8.176160 9.463672 10.594407 10.568308 40 H 5.898915 6.138731 7.481910 8.487266 8.321024 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908118 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377355 2.162253 1.083391 44 H 2.751995 3.992014 4.927444 4.986600 4.058088 45 H 3.461333 4.469249 5.690132 6.121478 5.430694 46 H 3.332371 3.678454 4.770903 5.476440 5.248630 47 H 4.010332 4.743113 5.667002 5.990331 5.425999 48 H 2.668837 3.205872 3.956873 4.271323 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402673 0.000000 33 H 2.984573 4.162574 0.000000 34 H 4.434894 5.021183 4.936276 0.000000 35 H 2.823614 7.125724 4.719632 3.491900 0.000000 36 H 7.845578 8.831627 8.538789 5.237015 5.212244 37 H 9.101213 8.409854 9.218383 5.623266 6.806152 38 H 10.991048 9.131650 10.836220 7.000005 8.928296 39 H 9.423261 7.409097 9.460415 4.996439 8.072323 40 H 7.125167 6.520639 7.560836 2.753175 5.623828 41 H 3.366996 5.156404 4.121532 3.169295 4.522478 42 H 3.386794 7.800766 4.659724 6.930343 6.062780 43 H 2.135572 7.887647 3.963404 6.556609 4.571928 44 H 2.820935 5.160792 2.697724 3.633230 2.563464 45 H 4.113568 4.604315 3.797367 2.539284 3.069956 46 H 4.259119 7.388515 6.178338 2.649066 3.061376 47 H 4.433053 8.585716 6.758492 3.890597 2.512758 48 H 3.077189 7.833857 5.640307 3.743933 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726918 2.457520 0.000000 39 H 6.291722 4.957230 4.303253 0.000000 40 H 4.747343 4.297982 4.956501 2.472231 0.000000 41 H 8.219774 8.790838 10.066166 7.334457 5.456642 42 H 11.095003 12.212175 13.879311 11.572938 9.508760 43 H 9.718823 11.123528 13.085567 11.529998 9.239121 44 H 5.986323 7.000423 8.945705 8.242433 6.075862 45 H 4.835793 5.446890 7.241063 6.598854 4.560840 46 H 5.817058 6.899467 8.476101 6.381068 4.040929 47 H 5.393147 7.007477 8.908412 7.555890 5.157691 48 H 6.714368 8.125950 9.936998 8.086113 5.700451 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474775 5.983522 4.537935 0.000000 45 H 4.538607 7.176634 6.087120 1.772035 0.000000 46 H 3.518025 6.436383 6.083106 4.762107 4.410764 47 H 4.911943 6.909862 6.006495 4.907689 4.852657 48 H 3.563800 5.172621 4.574445 4.424439 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729768 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 3126.4900095111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475538659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3004 2533. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3673 3474. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000062 0.000001973 0.000000916 2 9 0.000000535 0.000001696 0.000001103 3 9 -0.000001299 -0.000000521 -0.000000816 4 8 -0.000000401 -0.000000781 0.000000168 5 7 0.000001664 0.000000042 -0.000000130 6 7 0.000001877 -0.000001139 -0.000000178 7 7 0.000002118 -0.000001072 -0.000000174 8 7 -0.000000775 0.000000509 0.000000363 9 7 -0.000000277 -0.000002962 -0.000002156 10 6 0.000001917 -0.000001991 -0.000000575 11 6 0.000001652 -0.000000864 0.000000203 12 6 0.000000576 -0.000000193 0.000000507 13 6 -0.000000366 0.000001088 -0.000000037 14 6 -0.000000632 0.000001130 0.000000847 15 6 -0.000001515 0.000001645 0.000000512 16 6 0.000000036 0.000001147 0.000000623 17 6 0.000000076 0.000001168 0.000000564 18 6 0.000000247 0.000000338 0.000000052 19 6 0.000000227 -0.000002832 -0.000001204 20 6 0.000000029 -0.000000323 -0.000000053 21 6 0.000000424 -0.000000518 -0.000000246 22 6 0.000000656 -0.000001115 -0.000000673 23 6 -0.000000314 -0.000001587 -0.000001251 24 6 -0.000000640 -0.000001750 -0.000001130 25 6 -0.000000505 -0.000001053 -0.000000805 26 6 -0.000000540 0.000000436 0.000000355 27 6 -0.000000656 -0.000000054 -0.000000379 28 6 -0.000001304 0.000000143 0.000000363 29 6 -0.000000756 0.000000790 -0.000000012 30 6 -0.000000195 0.000001362 0.000000849 31 6 -0.000000174 0.000001397 0.000001119 32 1 0.000002278 -0.000002301 -0.000001002 33 1 0.000001724 0.000000025 0.000000349 34 1 -0.000000266 -0.000000106 -0.000000613 35 1 -0.000000368 0.000001849 0.000001034 36 1 0.000000516 0.000001392 0.000000950 37 1 0.000000918 0.000000107 0.000000288 38 1 0.000000883 -0.000001155 -0.000000468 39 1 -0.000000994 -0.000002279 -0.000001623 40 1 -0.000001018 -0.000000996 -0.000000751 41 1 -0.000001039 -0.000000507 -0.000000650 42 1 -0.000001005 0.000000894 0.000000357 43 1 -0.000000071 0.000001942 0.000001158 44 1 0.000001410 0.000000913 0.000000721 45 1 0.000001294 0.000000251 0.000000486 46 1 -0.000002003 0.000000689 -0.000000042 47 1 -0.000002023 0.000001800 0.000000651 48 1 -0.000001857 0.000001376 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002962 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000421 RMS 0.000000104 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -4.46D-11 DEPred=-9.83D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00025 0.00171 0.00295 0.00456 0.00693 Eigenvalues --- 0.00859 0.01006 0.01284 0.01494 0.01637 Eigenvalues --- 0.01883 0.01968 0.02022 0.02096 0.02123 Eigenvalues --- 0.02155 0.02171 0.02174 0.02208 0.02213 Eigenvalues --- 0.02220 0.02233 0.02243 0.02244 0.02254 Eigenvalues --- 0.02274 0.02277 0.02353 0.02466 0.02517 Eigenvalues --- 0.02870 0.03025 0.03581 0.03974 0.04339 Eigenvalues --- 0.04513 0.04932 0.05513 0.05551 0.05625 Eigenvalues --- 0.05975 0.06371 0.06582 0.07104 0.07231 Eigenvalues --- 0.08076 0.08325 0.08630 0.09534 0.10802 Eigenvalues --- 0.14052 0.15284 0.15590 0.15746 0.15977 Eigenvalues --- 0.15993 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16014 0.16028 0.16151 0.17189 0.18431 Eigenvalues --- 0.19427 0.20005 0.21478 0.21735 0.22040 Eigenvalues --- 0.22315 0.22917 0.23102 0.23308 0.23794 Eigenvalues --- 0.24175 0.24604 0.24804 0.24952 0.25022 Eigenvalues --- 0.25625 0.25891 0.26022 0.26521 0.27198 Eigenvalues --- 0.28695 0.29089 0.29389 0.30318 0.30741 Eigenvalues --- 0.31919 0.33389 0.34311 0.34540 0.34611 Eigenvalues --- 0.34637 0.34763 0.34944 0.35095 0.35420 Eigenvalues --- 0.35495 0.35511 0.35559 0.35571 0.35601 Eigenvalues --- 0.35868 0.35918 0.36024 0.36269 0.37855 Eigenvalues --- 0.38897 0.39900 0.40772 0.42326 0.42691 Eigenvalues --- 0.43019 0.43753 0.45108 0.45747 0.46127 Eigenvalues --- 0.46844 0.46963 0.47106 0.47158 0.47698 Eigenvalues --- 0.47789 0.48198 0.48779 0.50625 0.52185 Eigenvalues --- 0.53126 0.53619 0.54224 0.55758 0.59664 Eigenvalues --- 0.62465 0.67259 1.28233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.16401282D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.20123 0.15755 0.23660 0.10289 0.30173 Iteration 1 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14618 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.147819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.927260 6.676618 2 9 0 -2.008220 10.811958 2.835792 3 9 0 2.410651 9.471204 -0.001265 4 8 0 1.072975 8.393577 4.469783 5 7 0 1.117555 11.168662 5.085048 6 7 0 2.150456 10.905445 5.917294 7 7 0 2.702059 12.547924 4.464176 8 7 0 -0.511187 7.358210 6.486002 9 7 0 3.789601 4.282747 11.979353 10 6 0 3.071514 11.757079 5.506362 11 6 0 1.466659 12.143169 4.227426 12 6 0 -0.104994 10.395903 5.144850 13 6 0 -0.064651 9.168946 4.192747 14 6 0 -1.365123 8.318991 4.371652 15 6 0 -1.373246 7.103711 3.433127 16 6 0 -1.499126 7.858964 5.799888 17 6 0 -2.209184 7.235619 8.040157 18 6 0 -0.890798 7.007283 7.765123 19 6 0 2.997891 4.745105 11.268982 20 6 0 0.109869 6.429480 8.681377 21 6 0 -0.108305 6.399066 10.064160 22 6 0 0.832880 5.844388 10.916445 23 6 0 2.017660 5.316987 10.389951 24 6 0 2.251518 5.349744 9.010912 25 6 0 1.300895 5.903246 8.167523 26 6 0 0.061710 9.652645 2.750730 27 6 0 1.187197 9.326286 1.996232 28 6 0 1.312098 9.800867 0.700743 29 6 0 0.351371 10.601340 0.105452 30 6 0 -0.777129 10.933125 0.846805 31 6 0 -0.900390 10.457874 2.141108 32 1 0 4.041862 11.814079 5.978956 33 1 0 0.798846 12.522210 3.467299 34 1 0 0.906314 7.948040 5.319919 35 1 0 -2.219946 8.956322 4.135332 36 1 0 -2.757666 7.021943 8.945375 37 1 0 -1.011541 6.826247 10.485620 38 1 0 0.658295 5.826298 11.986006 39 1 0 3.170386 4.941380 8.606020 40 1 0 1.475839 5.924991 7.098391 41 1 0 1.960869 8.706608 2.429087 42 1 0 0.483680 10.955186 -0.909696 43 1 0 -1.560758 11.556275 0.432864 44 1 0 -0.945946 11.045298 4.899825 45 1 0 -0.211059 10.061039 6.177045 46 1 0 -0.493674 6.482367 3.614214 47 1 0 -2.269508 6.501838 3.599612 48 1 0 -1.364694 7.426077 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903361 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649584 4.244084 4.789668 0.000000 5 N 5.471319 3.867409 5.515799 2.842821 0.000000 6 N 5.991653 5.176773 6.095416 3.092852 1.352332 7 N 7.660130 5.277493 5.430588 4.462347 2.190548 8 N 2.553210 5.243426 7.422029 2.765266 4.374359 9 N 9.348975 12.643181 13.128473 8.981794 10.103816 10 C 7.267304 5.816261 5.999660 4.047444 2.083674 11 C 6.607555 3.972852 5.090417 3.777984 1.344267 12 C 4.096378 3.021112 5.802244 2.419222 1.447535 13 C 4.035572 2.884141 4.879366 1.404329 2.488509 14 C 2.848836 2.997886 5.891220 2.441212 3.846199 15 C 3.717746 3.809343 5.631868 2.953372 5.045469 16 C 1.733372 4.214880 7.179070 2.944604 4.279266 17 C 1.718069 6.317911 9.539663 4.986081 5.938745 18 C 2.539663 6.326332 8.791317 4.078907 5.341662 19 C 8.191770 11.531979 12.235168 7.952721 9.112562 20 C 3.986147 7.606791 9.483351 4.745817 6.033975 21 C 4.704413 8.679435 10.821088 6.055622 7.003094 22 C 6.078719 9.901795 11.612043 6.936532 7.901527 23 C 6.760749 10.171908 11.197737 6.738414 7.949483 24 C 6.292541 9.279722 9.911159 5.592471 7.110420 25 C 4.975521 7.966997 8.982815 4.463964 6.104086 26 C 5.264976 2.373995 3.622695 2.358612 2.976937 27 C 6.429323 3.622536 2.346878 2.646024 3.597218 28 C 7.599618 4.074954 1.344734 4.030298 4.596829 29 C 7.843140 3.614801 2.351431 4.943916 5.070036 30 C 6.923253 2.342293 3.608099 4.795640 4.648442 31 C 5.599402 1.354713 4.065252 3.684863 3.639245 32 H 8.067309 6.891097 6.626685 4.774068 3.125253 33 H 6.766858 3.347145 4.892595 4.257432 2.133256 34 H 4.128518 4.781989 5.735683 0.974172 3.236077 35 H 2.848598 2.275305 6.230486 3.357360 4.115254 36 H 2.454012 7.228615 10.618509 6.048646 6.864018 37 H 4.432423 8.683267 11.343807 6.556831 7.249538 38 H 6.777508 10.756092 12.651117 7.953395 8.739279 39 H 7.115036 9.725079 9.756119 5.781458 7.442472 40 H 4.914905 7.361444 7.990908 3.628471 5.628321 41 H 6.571787 4.511271 2.587184 2.247395 3.718469 42 H 8.877323 4.500973 2.596279 5.987312 6.031942 43 H 7.362414 2.555053 4.506449 5.765061 5.382046 44 H 4.131468 2.333047 6.145339 3.360446 2.075466 45 H 3.541332 3.867510 6.737416 2.709966 2.045605 46 H 4.208562 4.652434 5.517240 2.615170 5.169213 47 H 3.467426 4.385069 6.609640 3.938028 5.954659 48 H 4.613154 3.475264 4.914439 3.347493 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471089 6.430075 0.000000 9 N 9.126635 11.223805 7.624445 0.000000 10 C 1.320036 1.359443 5.757212 9.913673 0.000000 11 C 2.203451 1.321396 5.648794 11.281608 2.088133 12 C 2.437900 3.601952 3.345334 9.962379 3.474722 13 C 3.300938 4.375597 2.955872 9.968021 4.273119 14 C 4.630124 5.868084 2.474426 10.036910 5.726410 15 C 5.748108 6.878272 3.182446 10.375491 6.760771 16 C 4.755447 6.435870 1.302892 8.885142 6.014334 17 C 6.081170 8.070226 2.305129 7.760293 7.399291 18 C 5.278196 7.382654 1.379640 6.862140 6.585020 19 C 8.204176 10.357456 6.482195 1.159830 9.076398 20 C 5.642553 7.870171 2.463315 5.387535 6.872800 21 C 6.527323 8.778748 3.726323 4.831195 7.719656 22 C 7.234764 9.490153 4.871037 3.508660 8.321082 23 C 7.159130 9.373882 5.079614 2.595309 8.150757 24 C 6.359755 8.525819 4.247546 3.509391 7.349028 25 C 5.550430 7.734972 2.868462 4.832155 6.669650 26 C 3.994934 4.276679 4.420961 11.309308 4.591413 27 C 4.335474 4.331802 5.188050 11.483575 4.666949 28 C 5.397716 4.862277 6.539125 12.798231 5.478712 29 C 6.091526 5.321033 7.209252 13.882924 6.156682 30 C 5.855031 5.272352 6.682162 13.748316 6.099379 31 C 4.875199 4.768919 5.351401 12.526742 5.365528 32 H 2.099246 2.151316 6.390784 9.632723 1.080819 33 H 3.231603 2.148637 6.123369 12.218365 3.147733 34 H 3.263585 5.011580 1.927941 8.129931 4.385389 35 H 5.106357 6.101956 3.316545 10.930948 6.141947 36 H 6.952734 8.968066 3.347873 7.718479 8.260004 37 H 6.892581 9.098693 4.065745 5.634855 8.110331 38 H 8.053169 10.292481 5.827906 3.491085 9.109533 39 H 6.621145 8.673737 4.887691 3.492363 7.488085 40 H 5.162850 7.232285 2.525353 5.645729 6.252519 41 H 4.127762 4.409836 4.938400 10.682809 4.473089 42 H 7.027689 6.027978 8.283981 14.885501 6.964604 43 H 6.653996 5.950332 7.440822 14.657830 6.873037 44 H 3.262285 3.969334 4.037274 10.875532 4.124864 45 H 2.521358 4.195804 2.736936 9.113766 3.755217 46 H 5.644397 6.908410 3.002429 9.651960 6.641790 47 H 6.655786 7.875221 3.486591 10.576258 7.731738 48 H 6.075142 6.861190 4.184986 11.331895 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345462 1.553561 0.000000 14 C 4.760686 2.549377 1.563860 0.000000 15 C 5.838845 3.921350 2.560203 1.535514 0.000000 16 C 5.442695 2.967952 2.521245 1.506466 2.487532 17 C 7.220305 4.774706 4.810337 3.917149 4.684114 18 C 6.667101 4.355005 4.256428 3.668952 4.359845 19 C 10.327611 8.891818 8.889468 8.909642 9.277419 20 C 7.370536 5.318431 5.261457 4.931489 5.495302 21 C 8.339226 6.338322 6.492121 6.137617 6.787283 22 C 9.209740 7.409940 7.554229 7.334112 7.902718 23 C 9.212876 7.603429 7.588079 7.528291 7.942797 24 C 8.345559 6.779624 6.570057 6.589328 6.879462 25 C 7.381631 5.594376 5.322439 5.229924 5.568362 26 C 3.218264 2.512376 1.526219 2.538085 3.003635 27 C 3.604324 3.567580 2.533092 3.629270 3.682441 28 C 4.236480 4.702372 3.806422 4.779021 4.685258 29 C 4.540018 5.064188 4.350954 5.133803 5.126512 30 C 4.234075 4.383328 3.849062 4.427639 4.659273 31 C 3.577131 3.107886 2.563009 3.125080 3.625371 32 H 3.131745 4.461319 5.201031 6.635854 7.615261 33 H 1.080481 2.855221 3.537836 4.813281 5.837746 34 H 4.371114 2.654322 1.924553 2.489225 3.077218 35 H 4.873965 2.750371 2.166518 1.092136 2.154568 36 H 8.144380 5.732736 5.869363 4.953831 5.684029 37 H 8.577653 6.487534 6.781231 6.303484 7.067212 38 H 10.037524 8.262283 8.510631 8.263542 8.883169 39 H 8.598868 7.242902 6.914822 7.064628 7.216584 40 H 6.848961 5.128783 4.619429 4.608406 4.789658 41 H 3.910015 3.807476 2.725249 3.871179 3.833236 42 H 5.363541 6.108752 5.433805 6.185486 6.094435 43 H 4.889622 5.066411 4.698340 5.102189 5.372343 44 H 2.734613 1.090390 2.190282 2.808456 4.227280 45 H 3.309232 1.090326 2.180529 2.761528 4.198280 46 H 6.021928 4.220152 2.781450 2.169406 1.092019 47 H 6.795419 4.715573 3.510936 2.171636 1.092362 48 H 5.800462 4.242459 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716958 3.034815 2.503556 3.719629 1.400220 22 C 5.972932 4.411657 3.775477 2.453564 2.420869 23 C 6.316494 5.202777 4.266843 1.435479 2.792227 24 C 5.538428 4.939307 3.764781 2.453884 2.420967 25 C 4.155796 3.756607 2.486834 3.720234 1.399825 26 C 3.866635 6.243157 5.748856 10.259909 6.750087 27 C 4.882331 7.241223 6.555604 10.499987 7.365003 28 C 6.138017 8.535041 7.909635 11.835975 8.746549 29 C 6.585709 8.991333 8.551654 12.881148 9.539875 30 C 5.874077 8.213808 7.955393 12.695045 9.080204 31 C 4.527636 6.847966 6.598198 11.452092 7.747496 32 H 6.810106 8.017882 7.115252 8.890706 7.194272 33 H 5.698027 7.609686 7.193095 11.233229 8.048768 34 H 2.454474 4.196852 3.177052 7.072824 3.773559 35 H 2.120030 4.267153 4.329061 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822896 2.753584 2.729186 4.584796 2.161083 38 H 6.859610 5.077238 4.648684 2.675222 3.403700 39 H 6.179887 5.875671 4.633387 2.675751 3.403951 40 H 3.778462 4.022942 2.686421 4.593757 2.150866 41 H 4.904321 7.144037 6.284345 9.742314 6.906710 42 H 7.650923 10.059153 9.629518 13.899877 10.611806 43 H 6.517581 8.772653 8.654721 13.586566 9.854592 44 H 3.356910 5.096186 4.951619 9.788383 6.059757 45 H 2.578856 3.930228 3.508485 8.030215 4.422997 46 H 2.771845 4.806177 4.202772 8.590960 5.103254 47 H 2.697498 4.501167 4.416763 9.468413 5.611685 48 H 3.440343 5.716549 5.412660 10.250088 6.538715 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006306 9.043032 8.998964 7.905699 6.703373 27 C 8.679769 9.582242 9.339093 8.133350 7.057971 28 C 10.062970 10.965580 10.699708 9.473854 8.422848 29 C 10.818792 11.821084 11.682115 10.511756 9.379268 30 C 10.293913 11.396712 11.420310 10.344056 9.121994 31 C 8.937341 10.064543 10.148258 9.122594 7.868161 32 H 7.952053 8.385319 8.109653 7.361094 6.873185 33 H 9.046236 10.004212 10.065975 9.180750 8.133563 34 H 5.092798 5.979285 5.819171 4.710004 3.527849 35 H 6.793349 8.061475 8.385841 7.534764 6.162480 36 H 2.942578 4.261898 5.272325 5.281332 4.281174 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240181 9.027730 8.652636 7.394148 6.420596 42 H 11.896814 12.887972 12.721022 11.531031 10.420453 43 H 11.021265 12.176233 12.283215 11.253327 9.998537 44 H 6.997104 8.149442 8.469827 7.717780 6.493599 45 H 5.341374 6.428987 6.724716 6.024234 4.851315 46 H 6.461986 7.449118 7.319531 6.159811 4.928335 47 H 6.817018 7.974528 8.117412 7.144869 5.828542 48 H 7.844304 8.946465 8.938411 7.825008 6.542897 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561911 5.495481 6.274086 7.041910 7.094909 33 H 3.048155 3.539602 3.914456 3.897690 3.446140 34 H 3.196837 3.609065 4.993437 5.876958 5.635022 35 H 2.758249 4.039955 4.998499 5.055461 4.099253 36 H 7.296787 8.316400 9.605173 10.031073 9.209056 37 H 8.304753 9.118901 10.487682 11.129095 10.479893 38 H 10.014348 10.598360 11.982563 12.807919 12.337825 39 H 8.132915 8.176169 9.463681 10.594416 10.568316 40 H 5.898925 6.138741 7.481920 8.487277 8.321034 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751993 3.992011 4.927440 4.986596 4.058085 45 H 3.461332 4.469248 5.690130 6.121477 5.430693 46 H 3.332373 3.678459 4.770908 5.476445 5.248632 47 H 4.010332 4.743115 5.667004 5.990332 5.425998 48 H 2.668837 3.205874 3.956876 4.271325 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402673 0.000000 33 H 2.984572 4.162574 0.000000 34 H 4.434894 5.021180 4.936272 0.000000 35 H 2.823617 7.125725 4.719632 3.491902 0.000000 36 H 7.845581 8.831636 8.538796 5.237015 5.212243 37 H 9.101206 8.409838 9.218369 5.623260 6.806146 38 H 10.991042 9.131632 10.836206 7.000001 8.928292 39 H 9.423270 7.409111 9.460425 4.996447 8.072329 40 H 7.125177 6.520657 7.560850 2.753189 5.623834 41 H 3.366997 5.156401 4.121529 3.169294 4.522481 42 H 3.386794 7.800762 4.659719 6.930343 6.062784 43 H 2.135572 7.887645 3.963402 6.556609 4.571931 44 H 2.820933 5.160792 2.697721 3.633228 2.563463 45 H 4.113567 4.604316 3.797367 2.539282 3.069954 46 H 4.259121 7.388521 6.178341 2.649074 3.061377 47 H 4.433051 8.585719 6.758490 3.890604 2.512757 48 H 3.077188 7.833858 5.640306 3.743937 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726922 2.457520 0.000000 39 H 6.291717 4.957230 4.303253 0.000000 40 H 4.747338 4.297981 4.956501 2.472231 0.000000 41 H 8.219773 8.790831 10.066161 7.334465 5.456652 42 H 11.095005 12.212168 13.879305 11.572947 9.508770 43 H 9.718827 11.123521 13.085562 11.530006 9.239131 44 H 5.986333 7.000414 8.945697 8.242443 6.075876 45 H 4.835800 5.446878 7.241053 6.598864 4.560855 46 H 5.817051 6.899469 8.476106 6.381075 4.040933 47 H 5.393142 7.007484 8.908422 7.555898 5.157696 48 H 6.714365 8.125951 9.937001 8.086120 5.700455 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474772 5.983518 4.537933 0.000000 45 H 4.538606 7.176632 6.087120 1.772036 0.000000 46 H 3.518033 6.436388 6.083107 4.762109 4.410767 47 H 4.911948 6.909864 6.006493 4.907688 4.852658 48 H 3.563803 5.172624 4.574445 4.424438 4.755956 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729768 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 3126.4898667914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474111542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000020 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3091 1623. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3675 3574. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000001935 0.000001192 2 9 0.000000457 0.000001812 0.000001277 3 9 -0.000001469 -0.000000475 -0.000000690 4 8 -0.000000377 -0.000000364 -0.000000163 5 7 0.000001461 -0.000000381 0.000000125 6 7 0.000001703 -0.000001197 -0.000000273 7 7 0.000002082 -0.000001280 -0.000000295 8 7 -0.000000492 0.000000334 0.000000075 9 7 -0.000000092 -0.000003147 -0.000001954 10 6 0.000001938 -0.000001726 -0.000000566 11 6 0.000001760 -0.000000634 0.000000028 12 6 0.000001080 0.000000306 0.000000398 13 6 -0.000000145 0.000000540 0.000000261 14 6 -0.000000532 0.000001261 0.000000619 15 6 -0.000001705 0.000001405 0.000000430 16 6 -0.000000194 0.000001030 0.000000632 17 6 0.000000193 0.000001233 0.000000788 18 6 -0.000000002 0.000000386 0.000000269 19 6 -0.000000222 -0.000002432 -0.000001687 20 6 -0.000000083 -0.000000292 -0.000000239 21 6 0.000000424 -0.000000489 -0.000000112 22 6 0.000000476 -0.000001190 -0.000000618 23 6 -0.000000011 -0.000001829 -0.000001061 24 6 -0.000000622 -0.000001665 -0.000001151 25 6 -0.000000442 -0.000000987 -0.000000797 26 6 -0.000000367 0.000000577 0.000000214 27 6 -0.000000784 -0.000000003 -0.000000267 28 6 -0.000001103 0.000000129 -0.000000098 29 6 -0.000000788 0.000000784 0.000000237 30 6 -0.000000254 0.000001373 0.000000793 31 6 -0.000000132 0.000001267 0.000000781 32 1 0.000002228 -0.000002366 -0.000000930 33 1 0.000001732 0.000000042 0.000000403 34 1 -0.000000430 -0.000000326 -0.000000337 35 1 -0.000000258 0.000001770 0.000001029 36 1 0.000000433 0.000001384 0.000000970 37 1 0.000000880 0.000000032 0.000000269 38 1 0.000000818 -0.000001219 -0.000000536 39 1 -0.000000982 -0.000002185 -0.000001627 40 1 -0.000000964 -0.000000920 -0.000000802 41 1 -0.000001062 -0.000000518 -0.000000599 42 1 -0.000000944 0.000000861 0.000000317 43 1 -0.000000079 0.000001925 0.000001201 44 1 0.000001315 0.000000842 0.000000874 45 1 0.000001211 0.000000244 0.000000441 46 1 -0.000001922 0.000000770 0.000000010 47 1 -0.000001937 0.000001896 0.000000690 48 1 -0.000001846 0.000001491 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000066 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= 2.46D-11 DEPred=-1.15D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00094 0.00193 0.00325 0.00439 0.00640 Eigenvalues --- 0.00876 0.01048 0.01097 0.01541 0.01584 Eigenvalues --- 0.01655 0.01864 0.02000 0.02089 0.02107 Eigenvalues --- 0.02138 0.02153 0.02173 0.02199 0.02209 Eigenvalues --- 0.02215 0.02220 0.02239 0.02244 0.02255 Eigenvalues --- 0.02261 0.02275 0.02306 0.02372 0.02484 Eigenvalues --- 0.02590 0.03087 0.03504 0.03866 0.04285 Eigenvalues --- 0.04625 0.04941 0.05228 0.05536 0.05631 Eigenvalues --- 0.05901 0.06066 0.06498 0.06700 0.06946 Eigenvalues --- 0.07710 0.08416 0.08560 0.09560 0.12207 Eigenvalues --- 0.13338 0.14387 0.14950 0.15859 0.15967 Eigenvalues --- 0.15987 0.15999 0.16001 0.16002 0.16005 Eigenvalues --- 0.16015 0.16023 0.16089 0.16708 0.18163 Eigenvalues --- 0.18948 0.19667 0.20719 0.21684 0.21980 Eigenvalues --- 0.22611 0.22801 0.23174 0.23422 0.23994 Eigenvalues --- 0.24138 0.24461 0.24813 0.24950 0.24983 Eigenvalues --- 0.25143 0.25374 0.25909 0.26093 0.27116 Eigenvalues --- 0.27425 0.29036 0.29529 0.30462 0.31161 Eigenvalues --- 0.32544 0.33028 0.33841 0.34524 0.34549 Eigenvalues --- 0.34635 0.34686 0.34996 0.35091 0.35366 Eigenvalues --- 0.35416 0.35504 0.35538 0.35574 0.35606 Eigenvalues --- 0.35790 0.35898 0.36032 0.36098 0.36588 Eigenvalues --- 0.38040 0.39935 0.40778 0.40795 0.42280 Eigenvalues --- 0.42681 0.43577 0.44083 0.45812 0.46342 Eigenvalues --- 0.46505 0.46762 0.47034 0.47265 0.47736 Eigenvalues --- 0.47981 0.48475 0.49142 0.49875 0.52147 Eigenvalues --- 0.53129 0.53448 0.53834 0.55709 0.59574 Eigenvalues --- 0.62183 0.67369 1.28145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.20414035D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25639 0.26941 0.05371 0.24123 0.17925 Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.141241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992857 7.927281 6.676625 2 9 0 -2.008223 10.811952 2.835788 3 9 0 2.410656 9.471208 -0.001262 4 8 0 1.072977 8.393585 4.469786 5 7 0 1.117550 11.168671 5.085042 6 7 0 2.150451 10.905460 5.917290 7 7 0 2.702051 12.547933 4.464164 8 7 0 -0.511184 7.358212 6.486004 9 7 0 3.789590 4.282715 11.979352 10 6 0 3.071508 11.757094 5.506353 11 6 0 1.466653 12.143174 4.227415 12 6 0 -0.104997 10.395909 5.144847 13 6 0 -0.064650 9.168950 4.192747 14 6 0 -1.365120 8.318992 4.371654 15 6 0 -1.373237 7.103707 3.433134 16 6 0 -1.499121 7.858971 5.799892 17 6 0 -2.209178 7.235637 8.040163 18 6 0 -0.890794 7.007291 7.765128 19 6 0 2.997883 4.745080 11.268982 20 6 0 0.109872 6.429480 8.681380 21 6 0 -0.108305 6.399059 10.064163 22 6 0 0.832877 5.844373 10.916447 23 6 0 2.017656 5.316972 10.389952 24 6 0 2.251517 5.349736 9.010913 25 6 0 1.300896 5.903245 8.167526 26 6 0 0.061710 9.652645 2.750729 27 6 0 1.187199 9.326289 1.996234 28 6 0 1.312101 9.800868 0.700744 29 6 0 0.351370 10.601335 0.105450 30 6 0 -0.777132 10.933118 0.846801 31 6 0 -0.900392 10.457871 2.141106 32 1 0 4.041856 11.814097 5.978946 33 1 0 0.798838 12.522210 3.467286 34 1 0 0.906314 7.948045 5.319921 35 1 0 -2.219944 8.956320 4.135329 36 1 0 -2.757660 7.021968 8.945382 37 1 0 -1.011541 6.826239 10.485624 38 1 0 0.658290 5.826277 11.986007 39 1 0 3.170383 4.941370 8.606021 40 1 0 1.475842 5.924994 7.098394 41 1 0 1.960874 8.706616 2.429090 42 1 0 0.483678 10.955178 -0.909699 43 1 0 -1.560762 11.556265 0.432857 44 1 0 -0.945950 11.045301 4.899821 45 1 0 -0.211060 10.061046 6.177043 46 1 0 -0.493665 6.482366 3.614225 47 1 0 -2.269498 6.501833 3.599620 48 1 0 -1.364684 7.426069 2.389543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903352 0.000000 3 F 8.727877 5.419680 0.000000 4 O 4.649579 4.244083 4.789668 0.000000 5 N 5.471306 3.867408 5.515795 2.842821 0.000000 6 N 5.991640 5.176771 6.095411 3.092852 1.352332 7 N 7.660117 5.277491 5.430578 4.462345 2.190547 8 N 2.553209 5.243427 7.422029 2.765267 4.374365 9 N 9.348977 12.643193 13.128481 8.981805 10.103846 10 C 7.267291 5.816259 5.999651 4.047442 2.083674 11 C 6.607542 3.972849 5.090408 3.777981 1.344267 12 C 4.096365 3.021110 5.802242 2.419221 1.447536 13 C 4.035565 2.884140 4.879365 1.404328 2.488508 14 C 2.848834 2.997886 5.891220 2.441211 3.846199 15 C 3.717752 3.809345 5.631871 2.953370 5.045468 16 C 1.733371 4.214878 7.179070 2.944602 4.279263 17 C 1.718069 6.317906 9.539662 4.986078 5.938738 18 C 2.539664 6.326333 8.791317 4.078907 5.341665 19 C 8.191772 11.531990 12.235175 7.952730 9.112590 20 C 3.986148 7.606795 9.483353 4.745819 6.033986 21 C 4.704415 8.679442 10.821092 6.055626 7.003111 22 C 6.078720 9.901804 11.612048 6.936538 7.901548 23 C 6.760751 10.171917 11.197743 6.738422 7.949506 24 C 6.292543 9.279728 9.911163 5.592478 7.110440 25 C 4.975523 7.967000 8.982817 4.463969 6.104099 26 C 5.264971 2.373995 3.622695 2.358612 2.976937 27 C 6.429320 3.622536 2.346878 2.646024 3.597216 28 C 7.599615 4.074954 1.344734 4.030298 4.596826 29 C 7.843135 3.614801 2.351431 4.943916 5.070034 30 C 6.923247 2.342293 3.608099 4.795639 4.648440 31 C 5.599395 1.354713 4.065252 3.684863 3.639242 32 H 8.067297 6.891095 6.626675 4.774066 3.125253 33 H 6.766844 3.347142 4.892585 4.257429 2.133256 34 H 4.128512 4.781987 5.735682 0.974172 3.236081 35 H 2.848596 2.275303 6.230485 3.357359 4.115254 36 H 2.454011 7.228608 10.618507 6.048642 6.864009 37 H 4.432424 8.683275 11.343811 6.556835 7.249553 38 H 6.777509 10.756103 12.651123 7.953402 8.739302 39 H 7.115038 9.725085 9.756123 5.781465 7.442493 40 H 4.914907 7.361445 7.990909 3.628474 5.628331 41 H 6.571785 4.511271 2.587183 2.247396 3.718467 42 H 8.877318 4.500973 2.596280 5.987311 6.031940 43 H 7.362408 2.555054 4.506448 5.765060 5.382045 44 H 4.131454 2.333046 6.145339 3.360446 2.075466 45 H 3.541318 3.867510 6.737414 2.709964 2.045605 46 H 4.208567 4.652437 5.517246 2.615170 5.169214 47 H 3.467435 4.385069 6.609643 3.938027 5.954658 48 H 4.613158 3.475267 4.914441 3.347490 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471096 6.430080 0.000000 9 N 9.126671 11.223842 7.624448 0.000000 10 C 1.320036 1.359443 5.757218 9.913713 0.000000 11 C 2.203451 1.321396 5.648799 11.281640 2.088133 12 C 2.437900 3.601952 3.345339 9.962400 3.474722 13 C 3.300938 4.375595 2.955875 9.968033 4.273118 14 C 4.630124 5.868082 2.474425 10.036913 5.726408 15 C 5.748107 6.878269 3.182440 10.375482 6.760769 16 C 4.755445 6.435867 1.302893 8.885145 6.014331 17 C 6.081164 8.070219 2.305128 7.760294 7.399284 18 C 5.278200 7.382656 1.379640 6.862142 6.585023 19 C 8.204208 10.357490 6.482198 1.159830 9.076434 20 C 5.642566 7.870183 2.463316 5.387536 6.872813 21 C 6.527341 8.778767 3.726326 4.831195 7.719675 22 C 7.234788 9.490178 4.871040 3.508660 8.321108 23 C 7.159158 9.373909 5.079616 2.595309 8.150786 24 C 6.359779 8.525841 4.247547 3.509392 7.349052 25 C 5.550446 7.734986 2.868462 4.832156 6.669666 26 C 3.994933 4.276676 4.420962 11.309320 4.591410 27 C 4.335472 4.331795 5.188051 11.483585 4.666944 28 C 5.397714 4.862269 6.539126 12.798241 5.478705 29 C 6.091524 5.321027 7.209252 13.882934 6.156677 30 C 5.855029 5.272348 6.682163 13.748327 6.099376 31 C 4.875197 4.768915 5.351403 12.526754 5.365524 32 H 2.099247 2.151316 6.390789 9.632768 1.080819 33 H 3.231603 2.148638 6.123373 12.218394 3.147733 34 H 3.263592 5.011583 1.927941 8.129942 4.385393 35 H 5.106357 6.101955 3.316547 10.930955 6.141946 36 H 6.952726 8.968057 3.347873 7.718482 8.259996 37 H 6.892598 9.098710 4.065748 5.634855 8.110348 38 H 8.053196 10.292509 5.827909 3.491084 9.109562 39 H 6.621171 8.673760 4.887692 3.492364 7.488111 40 H 5.162862 7.232294 2.525353 5.645729 6.252530 41 H 4.127759 4.409829 4.938402 10.682818 4.473083 42 H 7.027687 6.027972 8.283982 14.885512 6.964600 43 H 6.653995 5.950328 7.440823 14.657842 6.873035 44 H 3.262284 3.969334 4.037280 10.875554 4.124864 45 H 2.521357 4.195805 2.736941 9.113787 3.755217 46 H 5.644397 6.908408 3.002421 9.651947 6.641789 47 H 6.655785 7.875218 3.486584 10.576244 7.731736 48 H 6.075141 6.861186 4.184980 11.331886 6.939170 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345460 1.553561 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838842 3.921350 2.560202 1.535514 0.000000 16 C 5.442692 2.967949 2.521243 1.506466 2.487532 17 C 7.220298 4.774699 4.810334 3.917148 4.684114 18 C 6.667103 4.355007 4.256429 3.668952 4.359841 19 C 10.327640 8.891837 8.889480 8.909645 9.277410 20 C 7.370547 5.318439 5.261462 4.931490 5.495296 21 C 8.339244 6.338335 6.492128 6.137620 6.787277 22 C 9.209762 7.409956 7.554238 7.334115 7.902711 23 C 9.212899 7.603446 7.588089 7.528294 7.942789 24 C 8.345578 6.779638 6.570065 6.589330 6.879453 25 C 7.381644 5.594386 5.322444 5.229925 5.568354 26 C 3.218261 2.512376 1.526218 2.538084 3.003636 27 C 3.604318 3.567579 2.533091 3.629270 3.682442 28 C 4.236472 4.702371 3.806422 4.779022 4.685260 29 C 4.540013 5.064187 4.350953 5.133802 5.126514 30 C 4.234070 4.383327 3.849061 4.427638 4.659275 31 C 3.577126 3.107885 2.563008 3.125079 3.625373 32 H 3.131745 4.461320 5.201029 6.635852 7.615258 33 H 1.080481 2.855221 3.537832 4.813277 5.837743 34 H 4.371117 2.654325 1.924553 2.489221 3.077210 35 H 4.873963 2.750371 2.166517 1.092136 2.154568 36 H 8.144372 5.732728 5.869359 4.953829 5.684029 37 H 8.577670 6.487547 6.781239 6.303487 7.067208 38 H 10.037549 8.262301 8.510641 8.263545 8.883162 39 H 8.598888 7.242917 6.914829 7.064629 7.216574 40 H 6.848969 5.128789 4.619432 4.608405 4.789650 41 H 3.910008 3.807475 2.725249 3.871180 3.833237 42 H 5.363536 6.108752 5.433804 6.185485 6.094437 43 H 4.889618 5.066411 4.698339 5.102189 5.372345 44 H 2.734613 1.090390 2.190283 2.808457 4.227282 45 H 3.309233 1.090326 2.180528 2.761528 4.198279 46 H 6.021927 4.220153 2.781452 2.169407 1.092019 47 H 6.795416 4.715572 3.510935 2.171636 1.092362 48 H 5.800459 4.242459 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735006 6.613746 5.702316 0.000000 20 C 3.596564 2.537526 1.474691 4.227706 0.000000 21 C 4.716961 3.034815 2.503557 3.719630 1.400220 22 C 5.972935 4.411657 3.775478 2.453564 2.420870 23 C 6.316497 5.202779 4.266844 1.435479 2.792228 24 C 5.538430 4.939309 3.764782 2.453884 2.420968 25 C 4.155797 3.756608 2.486834 3.720234 1.399825 26 C 3.866633 6.243154 5.748856 10.259919 6.750091 27 C 4.882331 7.241221 6.555604 10.499996 7.365006 28 C 6.138016 8.535039 7.909635 11.835984 8.746551 29 C 6.585708 8.991329 8.551654 12.881157 9.539878 30 C 5.874075 8.213804 7.955393 12.695055 9.080207 31 C 4.527634 6.847962 6.598198 11.452103 7.747499 32 H 6.810104 8.017876 7.115256 8.890745 7.194286 33 H 5.698023 7.609679 7.193096 11.233255 8.048777 34 H 2.454471 4.196848 3.177051 7.072834 3.773562 35 H 2.120030 4.267153 4.329064 9.790264 5.699082 36 H 3.489785 1.079772 2.208711 6.611325 2.939979 37 H 4.822899 2.753583 2.729187 4.584796 2.161083 38 H 6.859613 5.077238 4.648685 2.675221 3.403700 39 H 6.179889 5.875673 4.633388 2.675752 3.403951 40 H 3.778463 4.022944 2.686422 4.593758 2.150866 41 H 4.904321 7.144035 6.284346 9.742322 6.906712 42 H 7.650922 10.059150 9.629518 13.899886 10.611808 43 H 6.517579 8.772649 8.654722 13.586577 9.854596 44 H 3.356907 5.096178 4.951621 9.788403 6.059765 45 H 2.578853 3.930220 3.508486 8.030234 4.423005 46 H 2.771845 4.806176 4.202767 8.590947 5.103245 47 H 2.697499 4.501170 4.416760 9.468400 5.611677 48 H 3.440342 5.716550 5.412657 10.250080 6.538709 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414314 2.789099 2.407621 1.386129 0.000000 26 C 8.006312 9.043040 8.998973 7.905706 6.703377 27 C 8.679774 9.582248 9.339100 8.133356 7.057974 28 C 10.062975 10.965587 10.699714 9.473858 8.422851 29 C 10.818798 11.821091 11.682122 10.511761 9.379270 30 C 10.293920 11.396720 11.420318 10.344061 9.121997 31 C 8.937348 10.064551 10.148266 9.122600 7.868165 32 H 7.952073 8.385348 8.109685 7.361121 6.873202 33 H 9.046252 10.004232 10.065996 9.180766 8.133573 34 H 5.092803 5.979292 5.819179 4.710011 3.527854 35 H 6.793355 8.061481 8.385846 7.534768 6.162482 36 H 2.942578 4.261899 5.272327 5.281335 4.281177 37 H 1.084411 2.133436 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147665 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240185 9.027736 8.652643 7.394154 6.420599 42 H 11.896820 12.887979 12.721029 11.531036 10.420455 43 H 11.021273 12.176242 12.283224 11.253334 9.998540 44 H 6.997117 8.149458 8.469844 7.717794 6.493609 45 H 5.341387 6.429004 6.724732 6.024247 4.851324 46 H 6.461976 7.449106 7.319518 6.159798 4.928324 47 H 6.817010 7.974518 8.117401 7.144858 5.828532 48 H 7.844299 8.946458 8.938403 7.824999 6.542889 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428871 1.384964 0.000000 30 C 2.442992 2.785981 2.380802 1.390395 0.000000 31 C 1.394873 2.378971 2.720555 2.394031 1.384297 32 H 5.561908 5.495475 6.274080 7.041906 7.094905 33 H 3.048149 3.539594 3.914447 3.897682 3.446133 34 H 3.196836 3.609064 4.993437 5.876956 5.635020 35 H 2.758247 4.039954 4.998497 5.055458 4.099251 36 H 7.296782 8.316398 9.605170 10.031069 9.209050 37 H 8.304759 9.118906 10.487688 11.129101 10.479900 38 H 10.014357 10.598367 11.982571 12.807927 12.337835 39 H 8.132921 8.176174 9.463685 10.594420 10.568321 40 H 5.898927 6.138743 7.481921 8.487277 8.321034 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908118 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083391 44 H 2.751994 3.992011 4.927440 4.986597 4.058086 45 H 3.461332 4.469246 5.690128 6.121477 5.430693 46 H 3.332377 3.678464 4.770914 5.476449 5.248637 47 H 4.010332 4.743117 5.667007 5.990333 5.425999 48 H 2.668838 3.205875 3.956879 4.271328 3.876167 31 32 33 34 35 31 C 0.000000 32 H 6.402670 0.000000 33 H 2.984565 4.162575 0.000000 34 H 4.434893 5.021185 4.936273 0.000000 35 H 2.823615 7.125725 4.719629 3.491899 0.000000 36 H 7.845575 8.831628 8.538787 5.237012 5.212242 37 H 9.101213 8.409856 9.218385 5.623265 6.806153 38 H 10.991052 9.131663 10.836230 7.000009 8.928300 39 H 9.423275 7.409140 9.460441 4.996455 8.072331 40 H 7.125178 6.520669 7.560855 2.753192 5.623835 41 H 3.366997 5.156394 4.121521 3.169294 4.522481 42 H 3.386794 7.800757 4.659711 6.930342 6.062781 43 H 2.135573 7.887643 3.963397 6.556608 4.571929 44 H 2.820933 5.160792 2.697722 3.633231 2.563465 45 H 4.113567 4.604316 3.797368 2.539283 3.069956 46 H 4.259125 7.388519 6.178339 2.649067 3.061378 47 H 4.433052 8.585717 6.758486 3.890597 2.512756 48 H 3.077192 7.833855 5.640302 3.743929 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726922 2.457521 0.000000 39 H 6.291720 4.957229 4.303252 0.000000 40 H 4.747341 4.297981 4.956500 2.472231 0.000000 41 H 8.219772 8.790836 10.066167 7.334471 5.456654 42 H 11.095001 12.212175 13.879314 11.572952 9.508770 43 H 9.718822 11.123529 13.085573 11.530012 9.239132 44 H 5.986323 7.000427 8.945715 8.242457 6.075882 45 H 4.835791 5.446891 7.241071 6.598877 4.560861 46 H 5.817051 6.899461 8.476095 6.381061 4.040922 47 H 5.393145 7.007478 8.908412 7.555886 5.157687 48 H 6.714365 8.125948 9.936995 8.086109 5.700446 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518630 0.000000 44 H 4.474773 5.983518 4.537934 0.000000 45 H 4.538604 7.176632 6.087121 1.772037 0.000000 46 H 3.518038 6.436392 6.083112 4.762111 4.410766 47 H 4.911950 6.909864 6.006494 4.907689 4.852656 48 H 3.563804 5.172626 4.574449 4.424441 4.755955 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319500 0.0729767 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 3126.4898126823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473570330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000020 0.000005 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1640 136. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3674 3584. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000123 0.000001721 0.000001449 2 9 0.000000391 0.000001899 0.000001276 3 9 -0.000001426 -0.000000515 -0.000000763 4 8 -0.000000107 -0.000000431 -0.000000400 5 7 0.000001296 -0.000000648 0.000000208 6 7 0.000001840 -0.000001342 -0.000000400 7 7 0.000002259 -0.000001346 -0.000000582 8 7 -0.000000511 0.000000536 -0.000000149 9 7 -0.000000056 -0.000003086 -0.000001947 10 6 0.000001753 -0.000001530 -0.000000466 11 6 0.000001628 -0.000000596 0.000000321 12 6 0.000001453 0.000000499 0.000000301 13 6 -0.000000317 0.000000550 0.000000553 14 6 -0.000000328 0.000001463 0.000000445 15 6 -0.000002045 0.000001305 0.000000474 16 6 0.000000220 0.000000665 0.000000916 17 6 -0.000000029 0.000001126 0.000000954 18 6 -0.000000076 0.000000527 0.000000114 19 6 -0.000000251 -0.000002437 -0.000001721 20 6 -0.000000354 -0.000000322 -0.000000166 21 6 0.000000441 -0.000000335 -0.000000063 22 6 0.000000159 -0.000001031 -0.000000552 23 6 0.000000091 -0.000001891 -0.000000990 24 6 -0.000000786 -0.000001588 -0.000001589 25 6 -0.000000180 -0.000001192 -0.000000837 26 6 0.000000009 0.000000782 0.000000206 27 6 -0.000000741 -0.000000121 -0.000000356 28 6 -0.000001324 0.000000107 -0.000000042 29 6 -0.000000755 0.000000974 0.000000295 30 6 -0.000000138 0.000001381 0.000000644 31 6 -0.000000286 0.000001124 0.000000542 32 1 0.000002215 -0.000002366 -0.000000910 33 1 0.000001816 0.000000129 0.000000427 34 1 -0.000000397 -0.000000385 -0.000000104 35 1 -0.000000276 0.000001634 0.000001117 36 1 0.000000457 0.000001317 0.000001065 37 1 0.000000908 0.000000068 0.000000326 38 1 0.000000790 -0.000001135 -0.000000511 39 1 -0.000000929 -0.000002226 -0.000001679 40 1 -0.000000924 -0.000000949 -0.000000861 41 1 -0.000001144 -0.000000521 -0.000000559 42 1 -0.000000921 0.000000847 0.000000341 43 1 -0.000000126 0.000001953 0.000001262 44 1 0.000001233 0.000000702 0.000000956 45 1 0.000001146 0.000000398 0.000000337 46 1 -0.000001870 0.000000856 0.000000053 47 1 -0.000001874 0.000001916 0.000000656 48 1 -0.000001810 0.000001514 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000654 RMS 0.000000121 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= 2.36D-11 DEPred=-7.14D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00214 0.00290 0.00484 0.00749 0.00804 Eigenvalues --- 0.01004 0.01024 0.01357 0.01628 0.01712 Eigenvalues --- 0.01830 0.01970 0.02024 0.02097 0.02129 Eigenvalues --- 0.02163 0.02169 0.02197 0.02202 0.02205 Eigenvalues --- 0.02216 0.02232 0.02239 0.02246 0.02258 Eigenvalues --- 0.02261 0.02277 0.02330 0.02385 0.02498 Eigenvalues --- 0.02691 0.02970 0.03752 0.04030 0.04360 Eigenvalues --- 0.04869 0.05015 0.05539 0.05551 0.05633 Eigenvalues --- 0.05818 0.06331 0.06593 0.07096 0.07328 Eigenvalues --- 0.08124 0.08363 0.08648 0.09252 0.10680 Eigenvalues --- 0.14281 0.15055 0.15337 0.15871 0.15974 Eigenvalues --- 0.15990 0.15998 0.16003 0.16006 0.16011 Eigenvalues --- 0.16015 0.16032 0.16077 0.17148 0.18473 Eigenvalues --- 0.19575 0.20002 0.20641 0.21942 0.22034 Eigenvalues --- 0.22435 0.22955 0.23396 0.23499 0.23717 Eigenvalues --- 0.24454 0.24595 0.24722 0.24930 0.24972 Eigenvalues --- 0.25031 0.25848 0.25993 0.26146 0.28021 Eigenvalues --- 0.28381 0.29076 0.29575 0.30464 0.30635 Eigenvalues --- 0.31229 0.33154 0.34315 0.34385 0.34619 Eigenvalues --- 0.34630 0.34796 0.35032 0.35087 0.35361 Eigenvalues --- 0.35489 0.35512 0.35565 0.35582 0.35663 Eigenvalues --- 0.35784 0.35898 0.36011 0.36295 0.37126 Eigenvalues --- 0.38280 0.39953 0.40750 0.41246 0.42561 Eigenvalues --- 0.42643 0.43687 0.44914 0.45832 0.46350 Eigenvalues --- 0.46761 0.46978 0.47050 0.47411 0.47741 Eigenvalues --- 0.47901 0.48489 0.49363 0.50452 0.52396 Eigenvalues --- 0.53109 0.53446 0.53808 0.55736 0.59466 Eigenvalues --- 0.62504 0.66732 1.27911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-9.46686773D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.12424 0.24672 0.25630 0.11085 0.26190 Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.443411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.927262 6.676619 2 9 0 -2.008219 10.811957 2.835794 3 9 0 2.410650 9.471205 -0.001266 4 8 0 1.072976 8.393578 4.469784 5 7 0 1.117556 11.168665 5.085045 6 7 0 2.150461 10.905446 5.917286 7 7 0 2.702057 12.547928 4.464167 8 7 0 -0.511186 7.358213 6.486005 9 7 0 3.789596 4.282737 11.979355 10 6 0 3.071517 11.757082 5.506350 11 6 0 1.466657 12.143172 4.227421 12 6 0 -0.104992 10.395905 5.144850 13 6 0 -0.064650 9.168947 4.192747 14 6 0 -1.365122 8.318993 4.371654 15 6 0 -1.373244 7.103712 3.433129 16 6 0 -1.499124 7.858966 5.799890 17 6 0 -2.209184 7.235619 8.040158 18 6 0 -0.890798 7.007285 7.765125 19 6 0 2.997887 4.745098 11.268984 20 6 0 0.109869 6.429480 8.681379 21 6 0 -0.108310 6.399058 10.064162 22 6 0 0.832874 5.844377 10.916447 23 6 0 2.017657 5.316983 10.389953 24 6 0 2.251521 5.349750 9.010915 25 6 0 1.300898 5.903253 8.167526 26 6 0 0.061711 9.652645 2.750731 27 6 0 1.187198 9.326287 1.996232 28 6 0 1.312098 9.800867 0.700743 29 6 0 0.351369 10.601339 0.105452 30 6 0 -0.777131 10.933123 0.846805 31 6 0 -0.900390 10.457874 2.141109 32 1 0 4.041867 11.814081 5.978940 33 1 0 0.798841 12.522213 3.467297 34 1 0 0.906315 7.948041 5.319920 35 1 0 -2.219945 8.956323 4.135333 36 1 0 -2.757666 7.021943 8.945375 37 1 0 -1.011548 6.826233 10.485622 38 1 0 0.658285 5.826280 11.986007 39 1 0 3.170391 4.941391 8.606024 40 1 0 1.475846 5.925005 7.098395 41 1 0 1.960871 8.706611 2.429087 42 1 0 0.483676 10.955183 -0.909697 43 1 0 -1.560761 11.556272 0.432864 44 1 0 -0.945945 11.045298 4.899826 45 1 0 -0.211056 10.061042 6.177045 46 1 0 -0.493673 6.482368 3.614217 47 1 0 -2.269506 6.501839 3.599615 48 1 0 -1.364692 7.426076 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903359 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649585 4.244084 4.789669 0.000000 5 N 5.471321 3.867408 5.515797 2.842822 0.000000 6 N 5.991658 5.176771 6.095408 3.092849 1.352332 7 N 7.660132 5.277489 5.430583 4.462349 2.190548 8 N 2.553210 5.243424 7.422031 2.765266 4.374361 9 N 9.348975 12.643183 13.128479 8.981798 10.103826 10 C 7.267308 5.816257 5.999651 4.047443 2.083674 11 C 6.607556 3.972849 5.090415 3.777986 1.344267 12 C 4.096379 3.021111 5.802243 2.419222 1.447535 13 C 4.035572 2.884140 4.879366 1.404329 2.488508 14 C 2.848835 2.997884 5.891220 2.441212 3.846199 15 C 3.717746 3.809341 5.631869 2.953371 5.045468 16 C 1.733372 4.214878 7.179071 2.944604 4.279267 17 C 1.718069 6.317909 9.539665 4.986082 5.938749 18 C 2.539663 6.326331 8.791319 4.078909 5.341666 19 C 8.191770 11.531981 12.235174 7.952724 9.112572 20 C 3.986147 7.606791 9.483354 4.745818 6.033981 21 C 4.704414 8.679437 10.821094 6.055627 7.003106 22 C 6.078719 9.901798 11.612050 6.936536 7.901540 23 C 6.760750 10.171909 11.197742 6.738417 7.949491 24 C 6.292542 9.279720 9.911161 5.592471 7.110422 25 C 4.975522 7.966994 8.982816 4.463963 6.104086 26 C 5.264977 2.373995 3.622695 2.358612 2.976936 27 C 6.429324 3.622536 2.346878 2.646025 3.597216 28 C 7.599618 4.074954 1.344734 4.030299 4.596827 29 C 7.843139 3.614801 2.351431 4.943917 5.070034 30 C 6.923251 2.342293 3.608099 4.795640 4.648440 31 C 5.599401 1.354713 4.065252 3.684863 3.639243 32 H 8.067315 6.891093 6.626674 4.774066 3.125253 33 H 6.766857 3.347142 4.892597 4.257436 2.133256 34 H 4.128519 4.781988 5.735684 0.974172 3.236079 35 H 2.848597 2.275303 6.230486 3.357360 4.115254 36 H 2.454012 7.228614 10.618510 6.048647 6.864022 37 H 4.432424 8.683272 11.343814 6.556838 7.249554 38 H 6.777508 10.756096 12.651125 7.953401 8.739295 39 H 7.115037 9.725076 9.756119 5.781456 7.442470 40 H 4.914906 7.361439 7.990906 3.628465 5.628314 41 H 6.571789 4.511271 2.587184 2.247396 3.718467 42 H 8.877321 4.500973 2.596279 5.987312 6.031941 43 H 7.362412 2.555053 4.506449 5.765061 5.382045 44 H 4.131468 2.333046 6.145339 3.360446 2.075466 45 H 3.541335 3.867509 6.737416 2.709966 2.045606 46 H 4.208561 4.652433 5.517241 2.615168 5.169213 47 H 3.467425 4.385067 6.609640 3.938028 5.954658 48 H 4.613154 3.475263 4.914438 3.347492 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471092 6.430077 0.000000 9 N 9.126648 11.223821 7.624445 0.000000 10 C 1.320036 1.359443 5.757215 9.913690 0.000000 11 C 2.203451 1.321396 5.648796 11.281620 2.088133 12 C 2.437900 3.601951 3.345334 9.962384 3.474722 13 C 3.300936 4.375596 2.955872 9.968024 4.273117 14 C 4.630123 5.868082 2.474426 10.036911 5.726408 15 C 5.748105 6.878270 3.182446 10.375490 6.760769 16 C 4.755449 6.435871 1.302892 8.885142 6.014335 17 C 6.081177 8.070230 2.305129 7.760293 7.399298 18 C 5.278203 7.382659 1.379640 6.862140 6.585026 19 C 8.204188 10.357471 6.482195 1.159830 9.076414 20 C 5.642561 7.870179 2.463315 5.387535 6.872809 21 C 6.527339 8.778764 3.726325 4.831195 7.719674 22 C 7.234781 9.490171 4.871038 3.508660 8.321102 23 C 7.159141 9.373895 5.079614 2.595309 8.150771 24 C 6.359757 8.525823 4.247546 3.509391 7.349032 25 C 5.550429 7.734973 2.868462 4.832155 6.669651 26 C 3.994929 4.276675 4.420962 11.309312 4.591407 27 C 4.335468 4.331797 5.188051 11.483580 4.666942 28 C 5.397710 4.862272 6.539127 12.798236 5.478704 29 C 6.091521 5.321028 7.209252 13.882928 6.156675 30 C 5.855027 5.272348 6.682162 13.748319 6.099374 31 C 4.875195 4.768915 5.351401 12.526745 5.365523 32 H 2.099246 2.151316 6.390787 9.632744 1.080819 33 H 3.231603 2.148637 6.123370 12.218376 3.147733 34 H 3.263585 5.011583 1.927942 8.129934 4.385390 35 H 5.106357 6.101955 3.316545 10.930949 6.141946 36 H 6.952743 8.968072 3.347873 7.718479 8.260012 37 H 6.892602 9.098712 4.065747 5.634855 8.110353 38 H 8.053191 10.292503 5.827907 3.491085 9.109558 39 H 6.621142 8.673737 4.887691 3.492363 7.488084 40 H 5.162840 7.232279 2.525352 5.645728 6.252511 41 H 4.127754 4.409832 4.938403 10.682814 4.473081 42 H 7.027684 6.027973 8.283982 14.885506 6.964598 43 H 6.653993 5.950327 7.440821 14.657833 6.873033 44 H 3.262286 3.969333 4.037274 10.875537 4.124864 45 H 2.521360 4.195805 2.736936 9.113771 3.755218 46 H 5.644394 6.908409 3.002428 9.651958 6.641788 47 H 6.655784 7.875219 3.486591 10.576255 7.731736 48 H 6.075139 6.861187 4.184986 11.331894 6.939169 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345461 1.553561 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838843 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967952 2.521245 1.506466 2.487532 17 C 7.220308 4.774708 4.810338 3.917149 4.684112 18 C 6.667104 4.355006 4.256429 3.668952 4.359845 19 C 10.327622 8.891823 8.889472 8.909643 9.277417 20 C 7.370542 5.318433 5.261459 4.931489 5.495302 21 C 8.339239 6.338330 6.492126 6.137619 6.787281 22 C 9.209753 7.409948 7.554234 7.334113 7.902716 23 C 9.212885 7.603433 7.588082 7.528292 7.942796 24 C 8.345562 6.779623 6.570057 6.589328 6.879462 25 C 7.381631 5.594374 5.322438 5.229924 5.568362 26 C 3.218262 2.512375 1.526219 2.538085 3.003635 27 C 3.604322 3.567580 2.533092 3.629271 3.682441 28 C 4.236477 4.702372 3.806422 4.779021 4.685258 29 C 4.540016 5.064188 4.350954 5.133802 5.126511 30 C 4.234072 4.383328 3.849062 4.427637 4.659272 31 C 3.577127 3.107886 2.563009 3.125079 3.625370 32 H 3.131745 4.461319 5.201028 6.635852 7.615258 33 H 1.080481 2.855221 3.537836 4.813280 5.837746 34 H 4.371116 2.654323 1.924553 2.489224 3.077216 35 H 4.873963 2.750371 2.166518 1.092136 2.154568 36 H 8.144384 5.732739 5.869364 4.953831 5.684028 37 H 8.577669 6.487545 6.781238 6.303487 7.067211 38 H 10.037541 8.262293 8.510637 8.263544 8.883167 39 H 8.598867 7.242899 6.914820 7.064627 7.216584 40 H 6.848954 5.128775 4.619424 4.608405 4.789659 41 H 3.910013 3.807476 2.725250 3.871181 3.833237 42 H 5.363539 6.108753 5.433805 6.185485 6.094434 43 H 4.889619 5.066411 4.698339 5.102188 5.372341 44 H 2.734612 1.090390 2.190282 2.808455 4.227279 45 H 3.309232 1.090326 2.180529 2.761529 4.198280 46 H 6.021927 4.220151 2.781450 2.169406 1.092019 47 H 6.795417 4.715572 3.510935 2.171636 1.092362 48 H 5.800460 4.242459 2.824760 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034815 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420869 23 C 6.316495 5.202777 4.266843 1.435479 2.792227 24 C 5.538428 4.939308 3.764781 2.453884 2.420967 25 C 4.155796 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243158 5.748857 10.259912 6.750089 27 C 4.882332 7.241225 6.555605 10.499991 7.365006 28 C 6.138017 8.535042 7.909637 11.835980 8.746551 29 C 6.585709 8.991332 8.551655 12.881152 9.539877 30 C 5.874076 8.213808 7.955393 12.695048 9.080205 31 C 4.527635 6.847966 6.598198 11.452095 7.747497 32 H 6.810108 8.017891 7.115260 8.890725 7.194283 33 H 5.698027 7.609688 7.193097 11.233239 8.048772 34 H 2.454474 4.196853 3.177053 7.072827 3.773561 35 H 2.120030 4.267153 4.329062 9.790259 5.699079 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822898 2.753584 2.729187 4.584796 2.161083 38 H 6.859611 5.077237 4.648684 2.675222 3.403700 39 H 6.179887 5.875672 4.633388 2.675751 3.403951 40 H 3.778461 4.022944 2.686422 4.593757 2.150867 41 H 4.904323 7.144039 6.284348 9.742319 6.906713 42 H 7.650923 10.059153 9.629518 13.899881 10.611808 43 H 6.517579 8.772651 8.654721 13.586569 9.854593 44 H 3.356909 5.096186 4.951620 9.788387 6.059758 45 H 2.578857 3.930231 3.508487 8.030219 4.422999 46 H 2.771844 4.806175 4.202771 8.590958 5.103253 47 H 2.697498 4.501166 4.416763 9.468410 5.611683 48 H 3.440343 5.716549 5.412660 10.250087 6.538714 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006311 9.043037 8.998967 7.905699 6.703372 27 C 8.679775 9.582247 9.339097 8.133351 7.057971 28 C 10.062976 10.965586 10.699712 9.473855 8.422848 29 C 10.818797 11.821089 11.682119 10.511757 9.379267 30 C 10.293917 11.396716 11.420313 10.344055 9.121993 31 C 8.937345 10.064547 10.148260 9.122593 7.868160 32 H 7.952074 8.385342 8.109669 7.361100 6.873187 33 H 9.046247 10.004223 10.065983 9.180752 8.133563 34 H 5.092803 5.979290 5.819174 4.710004 3.527848 35 H 6.793351 8.061477 8.385842 7.534764 6.162479 36 H 2.942577 4.261897 5.272325 5.281333 4.281176 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873092 3.408434 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240187 9.027737 8.652641 7.394150 6.420597 42 H 11.896819 12.887977 12.721026 11.531032 10.420452 43 H 11.021268 12.176236 12.283217 11.253327 9.998535 44 H 6.997110 8.149448 8.469831 7.717779 6.493597 45 H 5.341382 6.428995 6.724719 6.024232 4.851312 46 H 6.461983 7.449115 7.319529 6.159810 4.928334 47 H 6.817015 7.974525 8.117410 7.144869 5.828542 48 H 7.844303 8.946464 8.938410 7.825007 6.542896 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561905 5.495472 6.274077 7.041902 7.094902 33 H 3.048155 3.539604 3.914458 3.897691 3.446139 34 H 3.196837 3.609066 4.993438 5.876958 5.635021 35 H 2.758249 4.039956 4.998498 5.055460 4.099252 36 H 7.296787 8.316402 9.605174 10.031073 9.209055 37 H 8.304759 9.118908 10.487690 11.129101 10.479899 38 H 10.014354 10.598367 11.982570 12.807926 12.337831 39 H 8.132913 8.176168 9.463680 10.594415 10.568314 40 H 5.898921 6.138738 7.481917 8.487273 8.321030 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992011 4.927439 4.986596 4.058085 45 H 3.461332 4.469247 5.690130 6.121478 5.430693 46 H 3.332374 3.678461 4.770909 5.476445 5.248632 47 H 4.010332 4.743116 5.667004 5.990331 5.425996 48 H 2.668837 3.205874 3.956876 4.271324 3.876162 31 32 33 34 35 31 C 0.000000 32 H 6.402668 0.000000 33 H 2.984570 4.162574 0.000000 34 H 4.434894 5.021181 4.936275 0.000000 35 H 2.823616 7.125725 4.719630 3.491902 0.000000 36 H 7.845580 8.831646 8.538797 5.237017 5.212243 37 H 9.101212 8.409864 9.218383 5.623266 6.806149 38 H 10.991048 9.131661 10.836221 7.000007 8.928295 39 H 9.423267 7.409110 9.460425 4.996445 8.072328 40 H 7.125172 6.520649 7.560844 2.753183 5.623833 41 H 3.366997 5.156391 4.121531 3.169295 4.522483 42 H 3.386794 7.800753 4.659720 6.930343 6.062783 43 H 2.135572 7.887640 3.963401 6.556608 4.571929 44 H 2.820932 5.160793 2.697720 3.633229 2.563463 45 H 4.113567 4.604318 3.797366 2.539282 3.069955 46 H 4.259121 7.388518 6.178341 2.649072 3.061377 47 H 4.433050 8.585717 6.758489 3.890603 2.512756 48 H 3.077188 7.833854 5.640306 3.743935 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291718 4.957230 4.303253 0.000000 40 H 4.747340 4.297982 4.956501 2.472231 0.000000 41 H 8.219776 8.790839 10.066169 7.334465 5.456649 42 H 11.095005 12.212175 13.879312 11.572946 9.508766 43 H 9.718825 11.123526 13.085567 11.530004 9.239126 44 H 5.986334 7.000424 8.945707 8.242440 6.075869 45 H 4.835804 5.446890 7.241063 6.598860 4.560847 46 H 5.817049 6.899466 8.476103 6.381074 4.040935 47 H 5.393140 7.007480 8.908418 7.555899 5.157699 48 H 6.714364 8.125951 9.937000 8.086119 5.700456 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474772 5.983518 4.537933 0.000000 45 H 4.538606 7.176633 6.087120 1.772036 0.000000 46 H 3.518035 6.436388 6.083106 4.762108 4.410767 47 H 4.911949 6.909861 6.006490 4.907687 4.852658 48 H 3.563804 5.172622 4.574444 4.424438 4.755956 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729768 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 3126.4897826641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473270201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000012 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3673 3573. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 0.000001909 0.000001264 2 9 0.000000365 0.000001868 0.000001266 3 9 -0.000001521 -0.000000442 -0.000000628 4 8 -0.000000452 -0.000000176 -0.000000369 5 7 0.000001510 -0.000000758 -0.000000022 6 7 0.000001461 -0.000000905 -0.000000162 7 7 0.000002204 -0.000001468 -0.000000445 8 7 -0.000000336 0.000000247 0.000000085 9 7 -0.000000023 -0.000003218 -0.000001861 10 6 0.000002074 -0.000001650 -0.000000557 11 6 0.000001677 -0.000000339 0.000000246 12 6 0.000001175 0.000000374 0.000000394 13 6 -0.000000124 0.000000379 0.000000282 14 6 -0.000000550 0.000001231 0.000000495 15 6 -0.000001702 0.000001306 0.000000448 16 6 -0.000000302 0.000001025 0.000000596 17 6 0.000000203 0.000001251 0.000000830 18 6 -0.000000013 0.000000401 0.000000221 19 6 -0.000000297 -0.000002319 -0.000001794 20 6 -0.000000057 -0.000000314 -0.000000286 21 6 0.000000444 -0.000000421 -0.000000217 22 6 0.000000541 -0.000001166 -0.000000571 23 6 0.000000006 -0.000001885 -0.000001027 24 6 -0.000000617 -0.000001778 -0.000001108 25 6 -0.000000639 -0.000000903 -0.000000764 26 6 -0.000000335 0.000000547 0.000000176 27 6 -0.000000892 0.000000032 -0.000000198 28 6 -0.000001008 0.000000123 -0.000000235 29 6 -0.000000782 0.000000783 0.000000349 30 6 -0.000000311 0.000001378 0.000000771 31 6 -0.000000076 0.000001217 0.000000701 32 1 0.000002218 -0.000002369 -0.000000907 33 1 0.000001733 -0.000000006 0.000000408 34 1 -0.000000440 -0.000000386 -0.000000155 35 1 -0.000000178 0.000001767 0.000001043 36 1 0.000000393 0.000001394 0.000000964 37 1 0.000000908 0.000000075 0.000000245 38 1 0.000000870 -0.000001177 -0.000000573 39 1 -0.000001038 -0.000002220 -0.000001601 40 1 -0.000001008 -0.000000964 -0.000000828 41 1 -0.000001043 -0.000000546 -0.000000576 42 1 -0.000000923 0.000000861 0.000000304 43 1 -0.000000065 0.000001916 0.000001202 44 1 0.000001330 0.000000840 0.000000915 45 1 0.000001232 0.000000253 0.000000420 46 1 -0.000001935 0.000000779 0.000000005 47 1 -0.000001955 0.000001899 0.000000703 48 1 -0.000001845 0.000001553 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003218 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000281 RMS 0.000000071 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= 3.64D-12 DEPred=-1.44D-11 R=-2.52D-01 Trust test=-2.52D-01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00047 0.00380 0.00463 0.00585 0.00749 Eigenvalues --- 0.00773 0.01031 0.01349 0.01646 0.01747 Eigenvalues --- 0.01827 0.01924 0.02049 0.02065 0.02120 Eigenvalues --- 0.02153 0.02158 0.02172 0.02200 0.02209 Eigenvalues --- 0.02211 0.02238 0.02242 0.02248 0.02260 Eigenvalues --- 0.02279 0.02284 0.02301 0.02431 0.02516 Eigenvalues --- 0.02695 0.02797 0.03300 0.03791 0.04460 Eigenvalues --- 0.04909 0.04942 0.05398 0.05504 0.05567 Eigenvalues --- 0.05806 0.06136 0.06561 0.06888 0.07182 Eigenvalues --- 0.07816 0.08429 0.08794 0.09584 0.11660 Eigenvalues --- 0.13506 0.14159 0.15440 0.15951 0.15967 Eigenvalues --- 0.15986 0.16002 0.16004 0.16006 0.16022 Eigenvalues --- 0.16027 0.16028 0.16065 0.18227 0.18766 Eigenvalues --- 0.19134 0.19599 0.20251 0.21924 0.22440 Eigenvalues --- 0.22605 0.22960 0.23242 0.23657 0.23877 Eigenvalues --- 0.24291 0.24594 0.24750 0.24989 0.25081 Eigenvalues --- 0.25226 0.25694 0.25875 0.26596 0.26671 Eigenvalues --- 0.28118 0.29060 0.29561 0.30480 0.30831 Eigenvalues --- 0.32474 0.33113 0.34169 0.34303 0.34614 Eigenvalues --- 0.34626 0.34757 0.34929 0.35086 0.35238 Eigenvalues --- 0.35415 0.35500 0.35536 0.35571 0.35596 Eigenvalues --- 0.35855 0.35903 0.36013 0.36167 0.36867 Eigenvalues --- 0.38166 0.39987 0.40530 0.41087 0.42592 Eigenvalues --- 0.42915 0.43634 0.44837 0.45424 0.45849 Eigenvalues --- 0.46216 0.46831 0.47042 0.47391 0.47575 Eigenvalues --- 0.47797 0.47959 0.48460 0.49808 0.52240 Eigenvalues --- 0.52896 0.53400 0.53760 0.55415 0.59519 Eigenvalues --- 0.63340 0.67017 1.27525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.66473900D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16493 0.15326 0.32670 0.21172 0.14339 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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D70 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83204 0.00000 0.00000 0.00000 0.00000 2.83205 D74 -0.30739 0.00000 0.00000 0.00000 0.00000 -0.30739 D75 -0.32079 0.00000 0.00000 0.00000 0.00000 -0.32079 D76 2.82297 0.00000 0.00000 0.00000 0.00000 2.82297 D77 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13609 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.104794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992864 7.927268 6.676622 2 9 0 -2.008221 10.811955 2.835789 3 9 0 2.410652 9.471203 -0.001264 4 8 0 1.072976 8.393580 4.469785 5 7 0 1.117554 11.168665 5.085046 6 7 0 2.150455 10.905450 5.917293 7 7 0 2.702057 12.547927 4.464171 8 7 0 -0.511187 7.358212 6.486004 9 7 0 3.789598 4.282734 11.979350 10 6 0 3.071512 11.757085 5.506359 11 6 0 1.466658 12.143171 4.227422 12 6 0 -0.104995 10.395906 5.144849 13 6 0 -0.064651 9.168948 4.192747 14 6 0 -1.365123 8.318992 4.371654 15 6 0 -1.373243 7.103710 3.433130 16 6 0 -1.499125 7.858967 5.799890 17 6 0 -2.209183 7.235626 8.040160 18 6 0 -0.890797 7.007287 7.765126 19 6 0 2.997889 4.745095 11.268980 20 6 0 0.109870 6.429481 8.681378 21 6 0 -0.108307 6.399061 10.064161 22 6 0 0.832878 5.844379 10.916445 23 6 0 2.017658 5.316982 10.389950 24 6 0 2.251519 5.349745 9.010911 25 6 0 1.300896 5.903250 8.167523 26 6 0 0.061710 9.652645 2.750730 27 6 0 1.187198 9.326286 1.996233 28 6 0 1.312099 9.800865 0.700744 29 6 0 0.351371 10.601337 0.105451 30 6 0 -0.777130 10.933122 0.846803 31 6 0 -0.900391 10.457872 2.141107 32 1 0 4.041860 11.814086 5.978953 33 1 0 0.798845 12.522210 3.467293 34 1 0 0.906314 7.948042 5.319921 35 1 0 -2.219946 8.956321 4.135332 36 1 0 -2.757664 7.021952 8.945379 37 1 0 -1.011543 6.826238 10.485622 38 1 0 0.658291 5.826284 11.986005 39 1 0 3.170387 4.941383 8.606019 40 1 0 1.475842 5.924999 7.098392 41 1 0 1.960871 8.706611 2.429089 42 1 0 0.483680 10.955181 -0.909698 43 1 0 -1.560759 11.556270 0.432861 44 1 0 -0.945947 11.045299 4.899823 45 1 0 -0.211060 10.061044 6.177044 46 1 0 -0.493671 6.482368 3.614219 47 1 0 -2.269504 6.501836 3.599616 48 1 0 -1.364690 7.426074 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903360 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649583 4.244084 4.789668 0.000000 5 N 5.471316 3.867410 5.515798 2.842821 0.000000 6 N 5.991650 5.176774 6.095415 3.092852 1.352332 7 N 7.660127 5.277494 5.430585 4.462346 2.190548 8 N 2.553210 5.243427 7.422029 2.765266 4.374361 9 N 9.348975 12.643185 13.128472 8.981796 10.103825 10 C 7.267301 5.816262 5.999658 4.047443 2.083674 11 C 6.607552 3.972852 5.090414 3.777983 1.344267 12 C 4.096375 3.021113 5.802244 2.419222 1.447535 13 C 4.035571 2.884141 4.879366 1.404329 2.488508 14 C 2.848836 2.997886 5.891220 2.441212 3.846199 15 C 3.717749 3.809343 5.631868 2.953371 5.045468 16 C 1.733372 4.214880 7.179070 2.944604 4.279266 17 C 1.718069 6.317911 9.539664 4.986081 5.938744 18 C 2.539663 6.326333 8.791317 4.078907 5.341664 19 C 8.191770 11.531983 12.235168 7.952722 9.112571 20 C 3.986147 7.606793 9.483351 4.745817 6.033979 21 C 4.704414 8.679439 10.821090 6.055624 7.003103 22 C 6.078719 9.901800 11.612045 6.936534 7.901537 23 C 6.760750 10.171912 11.197737 6.738415 7.949490 24 C 6.292542 9.279722 9.911157 5.592470 7.110424 25 C 4.975522 7.966996 8.982813 4.463963 6.104087 26 C 5.264976 2.373995 3.622695 2.358612 2.976937 27 C 6.429324 3.622536 2.346878 2.646024 3.597217 28 C 7.599618 4.074954 1.344735 4.030298 4.596828 29 C 7.843140 3.614801 2.351431 4.943917 5.070036 30 C 6.923252 2.342293 3.608099 4.795640 4.648442 31 C 5.599401 1.354713 4.065252 3.684863 3.639245 32 H 8.067307 6.891097 6.626683 4.774068 3.125253 33 H 6.766855 3.347146 4.892592 4.257431 2.133256 34 H 4.128517 4.781989 5.735683 0.974172 3.236078 35 H 2.848597 2.275306 6.230487 3.357360 4.115255 36 H 2.454012 7.228615 10.618509 6.048645 6.864016 37 H 4.432424 8.683274 11.343811 6.556835 7.249548 38 H 6.777508 10.756098 12.651119 7.953398 8.739291 39 H 7.115037 9.725078 9.756115 5.781456 7.442474 40 H 4.914906 7.361441 7.990903 3.628466 5.628318 41 H 6.571788 4.511271 2.587184 2.247395 3.718467 42 H 8.877323 4.500973 2.596279 5.987312 6.031942 43 H 7.362413 2.555052 4.506449 5.765061 5.382046 44 H 4.131464 2.333048 6.145339 3.360446 2.075467 45 H 3.541329 3.867511 6.737416 2.709967 2.045605 46 H 4.208565 4.652434 5.517240 2.615168 5.169212 47 H 3.467431 4.385069 6.609640 3.938028 5.954658 48 H 4.613157 3.475264 4.914438 3.347492 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471093 6.430077 0.000000 9 N 9.126647 11.223817 7.624445 0.000000 10 C 1.320036 1.359443 5.757215 9.913686 0.000000 11 C 2.203451 1.321397 5.648796 11.281618 2.088133 12 C 2.437900 3.601952 3.345337 9.962385 3.474722 13 C 3.300938 4.375596 2.955873 9.968024 4.273119 14 C 4.630124 5.868083 2.474425 10.036910 5.726410 15 C 5.748107 6.878271 3.182444 10.375485 6.760770 16 C 4.755447 6.435870 1.302892 8.885142 6.014334 17 C 6.081169 8.070224 2.305129 7.760293 7.399289 18 C 5.278198 7.382655 1.379639 6.862140 6.585021 19 C 8.204186 10.357467 6.482195 1.159830 9.076410 20 C 5.642558 7.870175 2.463315 5.387535 6.872804 21 C 6.527332 8.778758 3.726324 4.831195 7.719665 22 C 7.234775 9.490165 4.871038 3.508660 8.321094 23 C 7.159139 9.373891 5.079614 2.595309 8.150767 24 C 6.359760 8.525823 4.247545 3.509391 7.349032 25 C 5.550431 7.734973 2.868461 4.832155 6.669652 26 C 3.994934 4.276677 4.420962 11.309310 4.591412 27 C 4.335474 4.331799 5.188050 11.483576 4.666948 28 C 5.397716 4.862275 6.539126 12.798231 5.478710 29 C 6.091527 5.321032 7.209253 13.882925 6.156681 30 C 5.855031 5.272352 6.682163 13.748318 6.099379 31 C 4.875199 4.768919 5.351402 12.526745 5.365528 32 H 2.099246 2.151316 6.390787 9.632738 1.080819 33 H 3.231603 2.148637 6.123371 12.218374 3.147733 34 H 3.263587 5.011581 1.927941 8.129932 4.385390 35 H 5.106358 6.101957 3.316545 10.930949 6.141948 36 H 6.952732 8.968064 3.347873 7.718479 8.260002 37 H 6.892593 9.098705 4.065747 5.634855 8.110342 38 H 8.053183 10.292495 5.827907 3.491085 9.109547 39 H 6.621148 8.673739 4.887690 3.492363 7.488088 40 H 5.162847 7.232281 2.525351 5.645728 6.252516 41 H 4.127760 4.409833 4.938401 10.682808 4.473087 42 H 7.027689 6.027977 8.283982 14.885502 6.964604 43 H 6.653997 5.950332 7.440822 14.657832 6.873038 44 H 3.262286 3.969334 4.037276 10.875540 4.124864 45 H 2.521358 4.195804 2.736939 9.113774 3.755217 46 H 5.644396 6.908408 3.002425 9.651953 6.641789 47 H 6.655786 7.875220 3.486588 10.576251 7.731738 48 H 6.075141 6.861188 4.184984 11.331890 6.939172 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345461 1.553560 0.000000 14 C 4.760686 2.549377 1.563860 0.000000 15 C 5.838844 3.921350 2.560203 1.535514 0.000000 16 C 5.442695 2.967952 2.521245 1.506466 2.487532 17 C 7.220303 4.774705 4.810337 3.917150 4.684114 18 C 6.667102 4.355006 4.256428 3.668952 4.359844 19 C 10.327620 8.891824 8.889471 8.909642 9.277413 20 C 7.370540 5.318434 5.261458 4.931488 5.495299 21 C 8.339235 6.338329 6.492125 6.137619 6.787280 22 C 9.209750 7.409948 7.554232 7.334113 7.902714 23 C 9.212883 7.603435 7.588081 7.528291 7.942793 24 C 8.345562 6.779626 6.570057 6.589327 6.879457 25 C 7.381632 5.594377 5.322438 5.229923 5.568358 26 C 3.218263 2.512376 1.526219 2.538085 3.003636 27 C 3.604322 3.567580 2.533092 3.629270 3.682441 28 C 4.236477 4.702372 3.806422 4.779022 4.685258 29 C 4.540017 5.064188 4.350954 5.133803 5.126513 30 C 4.234075 4.383328 3.849062 4.427639 4.659273 31 C 3.577130 3.107887 2.563009 3.125080 3.625371 32 H 3.131745 4.461320 5.201031 6.635854 7.615260 33 H 1.080481 2.855221 3.537835 4.813280 5.837745 34 H 4.371115 2.654323 1.924553 2.489224 3.077215 35 H 4.873965 2.750372 2.166519 1.092135 2.154567 36 H 8.144378 5.732735 5.869363 4.953832 5.684030 37 H 8.577664 6.487544 6.781237 6.303487 7.067211 38 H 10.037536 8.262292 8.510636 8.263543 8.883165 39 H 8.598869 7.242903 6.914821 7.064626 7.216579 40 H 6.848957 5.128780 4.619425 4.608403 4.789654 41 H 3.910012 3.807475 2.725249 3.871180 3.833236 42 H 5.363540 6.108753 5.433806 6.185486 6.094435 43 H 4.889622 5.066411 4.698339 5.102189 5.372343 44 H 2.734613 1.090390 2.190281 2.808456 4.227280 45 H 3.309232 1.090326 2.180529 2.761529 4.198280 46 H 6.021926 4.220151 2.781450 2.169406 1.092019 47 H 6.795418 4.715573 3.510936 2.171636 1.092362 48 H 5.800460 4.242459 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034815 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420870 23 C 6.316494 5.202778 4.266843 1.435479 2.792227 24 C 5.538427 4.939308 3.764781 2.453884 2.420967 25 C 4.155795 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243157 5.748857 10.259911 6.750088 27 C 4.882332 7.241223 6.555604 10.499988 7.365004 28 C 6.138017 8.535041 7.909635 11.835976 8.746549 29 C 6.585710 8.991333 8.551655 12.881149 9.539876 30 C 5.874077 8.213808 7.955394 12.695047 9.080205 31 C 4.527636 6.847966 6.598198 11.452095 7.747497 32 H 6.810106 8.017881 7.115254 8.890719 7.194277 33 H 5.698027 7.609686 7.193096 11.233237 8.048771 34 H 2.454473 4.196851 3.177051 7.072825 3.773559 35 H 2.120030 4.267153 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822898 2.753584 2.729187 4.584796 2.161083 38 H 6.859611 5.077238 4.648684 2.675222 3.403700 39 H 6.179886 5.875672 4.633387 2.675751 3.403951 40 H 3.778460 4.022944 2.686421 4.593757 2.150866 41 H 4.904322 7.144037 6.284345 9.742314 6.906710 42 H 7.650924 10.059153 9.629518 13.899878 10.611806 43 H 6.517581 8.772652 8.654722 13.586569 9.854593 44 H 3.356910 5.096184 4.951620 9.788389 6.059760 45 H 2.578857 3.930227 3.508487 8.030223 4.423001 46 H 2.771845 4.806177 4.202770 8.590953 5.103250 47 H 2.697498 4.501169 4.416762 9.468406 5.611681 48 H 3.440343 5.716550 5.412659 10.250083 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006309 9.043035 8.998966 7.905699 6.703372 27 C 8.679772 9.582244 9.339093 8.133349 7.057969 28 C 10.062973 10.965582 10.699708 9.473852 8.422846 29 C 10.818796 11.821087 11.682116 10.511755 9.379266 30 C 10.293917 11.396716 11.420312 10.344055 9.121993 31 C 8.937345 10.064547 10.148260 9.122593 7.868160 32 H 7.952063 8.385332 8.109664 7.361100 6.873187 33 H 9.046245 10.004221 10.065982 9.180752 8.133563 34 H 5.092800 5.979287 5.819172 4.710004 3.527848 35 H 6.793351 8.061477 8.385841 7.534764 6.162479 36 H 2.942577 4.261897 5.272325 5.281333 4.281176 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240182 9.027732 8.652636 7.394146 6.420594 42 H 11.896817 12.887975 12.721023 11.531030 10.420451 43 H 11.021269 12.176237 12.283217 11.253327 9.998536 44 H 6.997111 8.149449 8.469833 7.717783 6.493600 45 H 5.341382 6.428996 6.724722 6.024237 4.851317 46 H 6.461981 7.449112 7.319524 6.159804 4.928329 47 H 6.817014 7.974523 8.117406 7.144864 5.828537 48 H 7.844301 8.946462 8.938407 7.825003 6.542892 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561910 5.495480 6.274085 7.041910 7.094909 33 H 3.048153 3.539600 3.914453 3.897688 3.446139 34 H 3.196837 3.609065 4.993437 5.876957 5.635021 35 H 2.758250 4.039956 4.998499 5.055461 4.099254 36 H 7.296786 8.316400 9.605173 10.031073 9.209056 37 H 8.304758 9.118905 10.487687 11.129100 10.479899 38 H 10.014352 10.598363 11.982566 12.807923 12.337830 39 H 8.132912 8.176165 9.463677 10.594413 10.568314 40 H 5.898921 6.138737 7.481915 8.487272 8.321030 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992011 4.927439 4.986597 4.058086 45 H 3.461333 4.469248 5.690130 6.121478 5.430693 46 H 3.332374 3.678460 4.770908 5.476445 5.248633 47 H 4.010332 4.743115 5.667004 5.990332 5.425998 48 H 2.668837 3.205874 3.956876 4.271326 3.876164 31 32 33 34 35 31 C 0.000000 32 H 6.402673 0.000000 33 H 2.984571 4.162574 0.000000 34 H 4.434894 5.021182 4.936273 0.000000 35 H 2.823617 7.125726 4.719633 3.491902 0.000000 36 H 7.845581 8.831634 8.538795 5.237015 5.212243 37 H 9.101212 8.409850 9.218381 5.623263 6.806150 38 H 10.991047 9.131648 10.836219 7.000004 8.928295 39 H 9.423268 7.409115 9.460425 4.996446 8.072327 40 H 7.125173 6.520654 7.560846 2.753184 5.623832 41 H 3.366997 5.156399 4.121525 3.169294 4.522482 42 H 3.386794 7.800761 4.659717 6.930343 6.062785 43 H 2.135572 7.887646 3.963402 6.556608 4.571931 44 H 2.820933 5.160792 2.697722 3.633229 2.563465 45 H 4.113568 4.604316 3.797367 2.539284 3.069955 46 H 4.259121 7.388519 6.178339 2.649071 3.061377 47 H 4.433051 8.585719 6.758489 3.890602 2.512756 48 H 3.077189 7.833857 5.640305 3.743934 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291718 4.957230 4.303253 0.000000 40 H 4.747340 4.297982 4.956501 2.472231 0.000000 41 H 8.219773 8.790834 10.066163 7.334462 5.456647 42 H 11.095005 12.212174 13.879310 11.572944 9.508765 43 H 9.718827 11.123527 13.085567 11.530004 9.239127 44 H 5.986331 7.000423 8.945707 8.242444 6.075873 45 H 4.835799 5.446888 7.241063 6.598866 4.560854 46 H 5.817051 6.899466 8.476100 6.381068 4.040928 47 H 5.393145 7.007481 8.908417 7.555892 5.157693 48 H 6.714367 8.125950 9.936998 8.086113 5.700450 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474772 5.983518 4.537933 0.000000 45 H 4.538606 7.176633 6.087120 1.772036 0.000000 46 H 3.518033 6.436388 6.083108 4.762108 4.410767 47 H 4.911948 6.909863 6.006493 4.907688 4.852659 48 H 3.563803 5.172624 4.574446 4.424439 4.755956 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729768 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 3126.4897611342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473054925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3662 3557. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2954 903. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 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 0.000000147 0.000001805 0.000001153 2 9 0.000000389 0.000001835 0.000001348 3 9 -0.000001573 -0.000000437 -0.000000620 4 8 -0.000000523 -0.000000280 -0.000000237 5 7 0.000001409 -0.000000405 0.000000274 6 7 0.000001586 -0.000001229 -0.000000379 7 7 0.000002058 -0.000001276 -0.000000206 8 7 -0.000000258 0.000000465 0.000000060 9 7 -0.000000023 -0.000003161 -0.000001875 10 6 0.000002068 -0.000001736 -0.000000702 11 6 0.000001826 -0.000000477 0.000000008 12 6 0.000001137 0.000000387 0.000000425 13 6 -0.000000083 0.000000278 0.000000235 14 6 -0.000000479 0.000001293 0.000000641 15 6 -0.000001629 0.000001291 0.000000401 16 6 -0.000000369 0.000001115 0.000000558 17 6 0.000000241 0.000001135 0.000000738 18 6 -0.000000106 0.000000370 0.000000412 19 6 -0.000000420 -0.000002330 -0.000001877 20 6 -0.000000024 -0.000000341 -0.000000291 21 6 0.000000478 -0.000000484 -0.000000081 22 6 0.000000613 -0.000001235 -0.000000676 23 6 0.000000050 -0.000001851 -0.000001010 24 6 -0.000000590 -0.000001700 -0.000000982 25 6 -0.000000586 -0.000000976 -0.000000739 26 6 -0.000000458 0.000000571 0.000000208 27 6 -0.000000877 0.000000014 -0.000000169 28 6 -0.000000964 0.000000128 -0.000000305 29 6 -0.000000768 0.000000755 0.000000365 30 6 -0.000000311 0.000001393 0.000000799 31 6 0.000000028 0.000001224 0.000000748 32 1 0.000002219 -0.000002395 -0.000000931 33 1 0.000001669 0.000000033 0.000000436 34 1 -0.000000411 -0.000000336 -0.000000268 35 1 -0.000000213 0.000001835 0.000001015 36 1 0.000000376 0.000001376 0.000000936 37 1 0.000000849 0.000000069 0.000000243 38 1 0.000000826 -0.000001197 -0.000000574 39 1 -0.000001028 -0.000002176 -0.000001621 40 1 -0.000000972 -0.000000926 -0.000000851 41 1 -0.000001053 -0.000000543 -0.000000618 42 1 -0.000000935 0.000000859 0.000000292 43 1 -0.000000052 0.000001924 0.000001183 44 1 0.000001328 0.000000923 0.000000871 45 1 0.000001219 0.000000172 0.000000427 46 1 -0.000001985 0.000000804 0.000000011 47 1 -0.000001966 0.000001900 0.000000714 48 1 -0.000001857 0.000001538 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000334 RMS 0.000000082 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= -4.14D-11 DEPred=-7.10D-12 R= 5.82D+00 Trust test= 5.82D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00089 0.00210 0.00398 0.00592 0.00721 Eigenvalues --- 0.00844 0.01025 0.01485 0.01584 0.01756 Eigenvalues --- 0.01826 0.01920 0.01949 0.02064 0.02097 Eigenvalues --- 0.02145 0.02163 0.02173 0.02180 0.02208 Eigenvalues --- 0.02212 0.02221 0.02236 0.02245 0.02252 Eigenvalues --- 0.02265 0.02284 0.02297 0.02352 0.02500 Eigenvalues --- 0.02688 0.02991 0.03837 0.03962 0.04472 Eigenvalues --- 0.04479 0.05052 0.05258 0.05532 0.05581 Eigenvalues --- 0.05797 0.06227 0.06371 0.06897 0.07378 Eigenvalues --- 0.07605 0.08223 0.08558 0.09956 0.12237 Eigenvalues --- 0.12932 0.13881 0.15272 0.15595 0.15920 Eigenvalues --- 0.15993 0.15998 0.16003 0.16004 0.16010 Eigenvalues --- 0.16021 0.16035 0.16048 0.17734 0.18508 Eigenvalues --- 0.18775 0.19852 0.20539 0.21147 0.21963 Eigenvalues --- 0.22471 0.22874 0.22976 0.23437 0.23689 Eigenvalues --- 0.24042 0.24565 0.24802 0.24890 0.24983 Eigenvalues --- 0.25050 0.25843 0.25999 0.26453 0.26940 Eigenvalues --- 0.28457 0.29231 0.30266 0.30737 0.30934 Eigenvalues --- 0.32513 0.33237 0.33754 0.34505 0.34550 Eigenvalues --- 0.34623 0.34797 0.34961 0.35158 0.35376 Eigenvalues --- 0.35483 0.35509 0.35535 0.35569 0.35598 Eigenvalues --- 0.35832 0.35871 0.36015 0.36124 0.37052 Eigenvalues --- 0.38538 0.39791 0.40986 0.41614 0.42398 Eigenvalues --- 0.42728 0.43155 0.44307 0.45225 0.45891 Eigenvalues --- 0.46532 0.46938 0.47031 0.47245 0.47761 Eigenvalues --- 0.47832 0.48167 0.48749 0.50798 0.52199 Eigenvalues --- 0.52716 0.53337 0.53744 0.55370 0.59474 Eigenvalues --- 0.63074 0.67135 1.27679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.99865036D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.32339 0.29856 0.06943 0.11402 0.19460 Iteration 1 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 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0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11299 0.00000 0.00000 0.00000 0.00000 -3.11299 D5 1.26202 0.00000 0.00000 0.00000 0.00000 1.26203 D6 -0.85160 0.00000 0.00000 0.00000 0.00000 -0.85159 D7 -2.95250 0.00000 0.00000 0.00000 0.00000 -2.95250 D8 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D9 3.08652 0.00000 0.00000 -0.00001 -0.00001 3.08652 D10 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D11 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D12 -3.08116 0.00000 0.00000 0.00001 0.00001 -3.08115 D13 0.06778 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 3.13768 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83205 0.00000 0.00000 0.00000 0.00000 2.83205 D74 -0.30739 0.00000 0.00000 0.00000 0.00000 -0.30738 D75 -0.32079 0.00000 0.00000 0.00000 0.00000 -0.32078 D76 2.82297 0.00000 0.00000 0.00000 0.00000 2.82297 D77 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13609 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.456161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992864 7.927267 6.676618 2 9 0 -2.008219 10.811955 2.835794 3 9 0 2.410648 9.471205 -0.001270 4 8 0 1.072976 8.393578 4.469785 5 7 0 1.117554 11.168661 5.085052 6 7 0 2.150453 10.905441 5.917301 7 7 0 2.702064 12.547917 4.464180 8 7 0 -0.511188 7.358209 6.486000 9 7 0 3.789603 4.282751 11.979353 10 6 0 3.071515 11.757072 5.506367 11 6 0 1.466663 12.143167 4.227430 12 6 0 -0.104995 10.395903 5.144848 13 6 0 -0.064650 9.168946 4.192745 14 6 0 -1.365122 8.318991 4.371651 15 6 0 -1.373245 7.103711 3.433126 16 6 0 -1.499125 7.858965 5.799887 17 6 0 -2.209183 7.235625 8.040157 18 6 0 -0.890798 7.007285 7.765123 19 6 0 2.997892 4.745108 11.268982 20 6 0 0.109869 6.429481 8.681376 21 6 0 -0.108309 6.399061 10.064159 22 6 0 0.832878 5.844383 10.916444 23 6 0 2.017660 5.316989 10.389951 24 6 0 2.251522 5.349753 9.010912 25 6 0 1.300898 5.903254 8.167523 26 6 0 0.061711 9.652643 2.750728 27 6 0 1.187197 9.326286 1.996229 28 6 0 1.312096 9.800867 0.700740 29 6 0 0.351368 10.601340 0.105450 30 6 0 -0.777132 10.933124 0.846804 31 6 0 -0.900391 10.457872 2.141108 32 1 0 4.041863 11.814068 5.978962 33 1 0 0.798852 12.522212 3.467303 34 1 0 0.906312 7.948038 5.319920 35 1 0 -2.219944 8.956323 4.135330 36 1 0 -2.757665 7.021954 8.945376 37 1 0 -1.011547 6.826236 10.485619 38 1 0 0.658289 5.826289 11.986004 39 1 0 3.170392 4.941394 8.606021 40 1 0 1.475845 5.925002 7.098392 41 1 0 1.960870 8.706609 2.429082 42 1 0 0.483674 10.955186 -0.909698 43 1 0 -1.560762 11.556274 0.432865 44 1 0 -0.945946 11.045298 4.899822 45 1 0 -0.211064 10.061038 6.177043 46 1 0 -0.493675 6.482366 3.614214 47 1 0 -2.269508 6.501838 3.599612 48 1 0 -1.364693 7.426075 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903354 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649582 4.244083 4.789674 0.000000 5 N 5.471312 3.867410 5.515806 2.842821 0.000000 6 N 5.991644 5.176774 6.095425 3.092849 1.352333 7 N 7.660123 5.277497 5.430591 4.462342 2.190548 8 N 2.553210 5.243422 7.422031 2.765264 4.374358 9 N 9.348976 12.643176 13.128476 8.981790 10.103810 10 C 7.267295 5.816263 5.999666 4.047437 2.083674 11 C 6.607550 3.972856 5.090421 3.777981 1.344267 12 C 4.096372 3.021108 5.802246 2.419221 1.447535 13 C 4.035570 2.884139 4.879367 1.404330 2.488510 14 C 2.848836 2.997882 5.891220 2.441213 3.846199 15 C 3.717748 3.809340 5.631869 2.953375 5.045470 16 C 1.733372 4.214876 7.179071 2.944603 4.279263 17 C 1.718069 6.317904 9.539665 4.986079 5.938737 18 C 2.539663 6.326328 8.791320 4.078905 5.341658 19 C 8.191770 11.531975 12.235172 7.952717 9.112557 20 C 3.986147 7.606787 9.483354 4.745814 6.033971 21 C 4.704414 8.679433 10.821093 6.055621 7.003094 22 C 6.078719 9.901793 11.612049 6.936530 7.901526 23 C 6.760750 10.171904 11.197741 6.738411 7.949478 24 C 6.292542 9.279716 9.911161 5.592466 7.110412 25 C 4.975522 7.966991 8.982817 4.463958 6.104077 26 C 5.264975 2.373994 3.622695 2.358615 2.976942 27 C 6.429323 3.622536 2.346878 2.646029 3.597225 28 C 7.599617 4.074953 1.344735 4.030303 4.596836 29 C 7.843137 3.614801 2.351431 4.943921 5.070042 30 C 6.923248 2.342293 3.608099 4.795643 4.648447 31 C 5.599398 1.354713 4.065252 3.684865 3.639249 32 H 8.067300 6.891098 6.626692 4.774061 3.125253 33 H 6.766855 3.347153 4.892599 4.257433 2.133256 34 H 4.128515 4.781987 5.735689 0.974172 3.236078 35 H 2.848597 2.275300 6.230485 3.357361 4.115253 36 H 2.454012 7.228608 10.618510 6.048642 6.864008 37 H 4.432423 8.683268 11.343814 6.556833 7.249542 38 H 6.777508 10.756091 12.651123 7.953394 8.739279 39 H 7.115037 9.725072 9.756119 5.781451 7.442461 40 H 4.914907 7.361436 7.990907 3.628462 5.628309 41 H 6.571789 4.511271 2.587183 2.247402 3.718476 42 H 8.877320 4.500973 2.596280 5.987316 6.031949 43 H 7.362408 2.555053 4.506449 5.765063 5.382051 44 H 4.131464 2.333042 6.145339 3.360446 2.075466 45 H 3.541322 3.867504 6.737419 2.709965 2.045605 46 H 4.208563 4.652432 5.517243 2.615173 5.169216 47 H 3.467428 4.385065 6.609641 3.938031 5.954659 48 H 4.613155 3.475263 4.914439 3.347496 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471086 6.430071 0.000000 9 N 9.126626 11.223792 7.624445 0.000000 10 C 1.320036 1.359443 5.757207 9.913660 0.000000 11 C 2.203451 1.321397 5.648792 11.281599 2.088133 12 C 2.437901 3.601952 3.345335 9.962377 3.474722 13 C 3.300938 4.375595 2.955872 9.968020 4.273117 14 C 4.630122 5.868081 2.474425 10.036909 5.726406 15 C 5.748107 6.878270 3.182445 10.375491 6.760769 16 C 4.755442 6.435866 1.302892 8.885142 6.014328 17 C 6.081159 8.070217 2.305129 7.760294 7.399280 18 C 5.278189 7.382647 1.379640 6.862140 6.585011 19 C 8.204166 10.357445 6.482195 1.159830 9.076386 20 C 5.642545 7.870163 2.463315 5.387535 6.872790 21 C 6.527319 8.778746 3.726325 4.831195 7.719652 22 C 7.234760 9.490149 4.871038 3.508660 8.321076 23 C 7.159122 9.373872 5.079614 2.595309 8.150746 24 C 6.359742 8.525804 4.247545 3.509391 7.349011 25 C 5.550416 7.734957 2.868461 4.832155 6.669634 26 C 3.994938 4.276680 4.420961 11.309307 4.591415 27 C 4.335481 4.331803 5.188052 11.483576 4.666953 28 C 5.397725 4.862281 6.539127 12.798232 5.478718 29 C 6.091535 5.321040 7.209252 13.882924 6.156689 30 C 5.855037 5.272359 6.682161 13.748315 6.099386 31 C 4.875203 4.768924 5.351400 12.526740 5.365532 32 H 2.099246 2.151316 6.390778 9.632707 1.080819 33 H 3.231604 2.148637 6.123370 12.218358 3.147733 34 H 3.263585 5.011577 1.927938 8.129928 4.385385 35 H 5.106355 6.101955 3.316545 10.930948 6.141944 36 H 6.952721 8.968055 3.347874 7.718482 8.259991 37 H 6.892583 9.098696 4.065748 5.634855 8.110332 38 H 8.053167 10.292479 5.827907 3.491085 9.109530 39 H 6.621129 8.673717 4.887690 3.492363 7.488064 40 H 5.162833 7.232267 2.525352 5.645728 6.252498 41 H 4.127769 4.409835 4.938404 10.682811 4.473091 42 H 7.027698 6.027986 8.283982 14.885502 6.964613 43 H 6.654002 5.950340 7.440820 14.657828 6.873044 44 H 3.262286 3.969335 4.037277 10.875533 4.124865 45 H 2.521358 4.195805 2.736935 9.113766 3.755218 46 H 5.644397 6.908408 3.002427 9.651960 6.641788 47 H 6.655784 7.875219 3.486589 10.576258 7.731735 48 H 6.075143 6.861190 4.184984 11.331895 6.939172 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345462 1.553561 0.000000 14 C 4.760685 2.549375 1.563860 0.000000 15 C 5.838845 3.921349 2.560203 1.535514 0.000000 16 C 5.442693 2.967950 2.521244 1.506466 2.487531 17 C 7.220297 4.774701 4.810335 3.917149 4.684115 18 C 6.667096 4.355003 4.256428 3.668952 4.359845 19 C 10.327603 8.891817 8.889468 8.909642 9.277418 20 C 7.370531 5.318430 5.261457 4.931489 5.495302 21 C 8.339226 6.338326 6.492123 6.137618 6.787282 22 C 9.209738 7.409943 7.554230 7.334112 7.902717 23 C 9.212869 7.603428 7.588079 7.528291 7.942797 24 C 8.345548 6.779620 6.570055 6.589327 6.879462 25 C 7.381621 5.594371 5.322436 5.229923 5.568362 26 C 3.218267 2.512376 1.526219 2.538084 3.003635 27 C 3.604328 3.567582 2.533093 3.629270 3.682441 28 C 4.236484 4.702373 3.806423 4.779021 4.685258 29 C 4.540025 5.064188 4.350955 5.133802 5.126512 30 C 4.234082 4.383327 3.849062 4.427636 4.659272 31 C 3.577136 3.107885 2.563008 3.125077 3.625369 32 H 3.131745 4.461320 5.201028 6.635850 7.615258 33 H 1.080481 2.855221 3.537837 4.813283 5.837750 34 H 4.371114 2.654324 1.924554 2.489223 3.077217 35 H 4.873965 2.750369 2.166517 1.092136 2.154568 36 H 8.144371 5.732730 5.869361 4.953831 5.684031 37 H 8.577658 6.487541 6.781236 6.303487 7.067212 38 H 10.037524 8.262287 8.510633 8.263543 8.883168 39 H 8.598854 7.242896 6.914817 7.064626 7.216585 40 H 6.848947 5.128775 4.619424 4.608404 4.789660 41 H 3.910016 3.807479 2.725252 3.871181 3.833238 42 H 5.363548 6.108753 5.433806 6.185485 6.094435 43 H 4.889629 5.066410 4.698339 5.102187 5.372341 44 H 2.734613 1.090390 2.190282 2.808455 4.227280 45 H 3.309232 1.090326 2.180528 2.761524 4.198277 46 H 6.021929 4.220152 2.781452 2.169406 1.092019 47 H 6.795419 4.715571 3.510936 2.171636 1.092362 48 H 5.800464 4.242459 2.824761 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034814 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420870 23 C 6.316494 5.202778 4.266843 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720234 1.399825 26 C 3.866634 6.243156 5.748856 10.259908 6.750087 27 C 4.882332 7.241224 6.555605 10.499988 7.365005 28 C 6.138017 8.535040 7.909636 11.835977 8.746550 29 C 6.585708 8.991331 8.551654 12.881149 9.539876 30 C 5.874075 8.213805 7.955392 12.695044 9.080203 31 C 4.527634 6.847963 6.598196 11.452090 7.747494 32 H 6.810100 8.017870 7.115243 8.890690 7.194261 33 H 5.698028 7.609682 7.193093 11.233224 8.048765 34 H 2.454471 4.196848 3.177048 7.072822 3.773556 35 H 2.120030 4.267153 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822898 2.753583 2.729187 4.584795 2.161083 38 H 6.859610 5.077237 4.648684 2.675222 3.403700 39 H 6.179886 5.875673 4.633388 2.675751 3.403951 40 H 3.778461 4.022945 2.686422 4.593757 2.150866 41 H 4.904324 7.144039 6.284349 9.742317 6.906714 42 H 7.650922 10.059151 9.629518 13.899878 10.611807 43 H 6.517578 8.772648 8.654719 13.586565 9.854590 44 H 3.356910 5.096183 4.951620 9.788383 6.059758 45 H 2.578851 3.930220 3.508481 8.030215 4.422995 46 H 2.771845 4.806178 4.202772 8.590960 5.103254 47 H 2.697498 4.501169 4.416764 9.468413 5.611684 48 H 3.440343 5.716551 5.412660 10.250088 6.538714 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006308 9.043034 8.998964 7.905697 6.703370 27 C 8.679774 9.582245 9.339095 8.133350 7.057970 28 C 10.062974 10.965584 10.699710 9.473854 8.422848 29 C 10.818795 11.821086 11.682116 10.511756 9.379267 30 C 10.293914 11.396713 11.420310 10.344053 9.121991 31 C 8.937342 10.064543 10.148256 9.122590 7.868158 32 H 7.952047 8.385311 8.109639 7.361074 6.873166 33 H 9.046238 10.004212 10.065971 9.180742 8.133555 34 H 5.092798 5.979284 5.819169 4.710000 3.527844 35 H 6.793350 8.061476 8.385841 7.534763 6.162479 36 H 2.942577 4.261898 5.272327 5.281335 4.281178 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240187 9.027736 8.652640 7.394149 6.420597 42 H 11.896817 12.887975 12.721023 11.531031 10.420452 43 H 11.021265 12.176232 12.283213 11.253324 9.998533 44 H 6.997109 8.149446 8.469828 7.717778 6.493597 45 H 5.341377 6.428990 6.724716 6.024230 4.851310 46 H 6.461984 7.449116 7.319530 6.159811 4.928335 47 H 6.817017 7.974527 8.117413 7.144871 5.828544 48 H 7.844303 8.946464 8.938411 7.825008 6.542897 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561912 5.495484 6.274093 7.041918 7.094915 33 H 3.048160 3.539607 3.914461 3.897698 3.446149 34 H 3.196839 3.609070 4.993442 5.876961 5.635023 35 H 2.758248 4.039955 4.998497 5.055458 4.099250 36 H 7.296784 8.316401 9.605172 10.031070 9.209051 37 H 8.304757 9.118907 10.487688 11.129099 10.479896 38 H 10.014350 10.598364 11.982567 12.807922 12.337827 39 H 8.132910 8.176166 9.463679 10.594413 10.568312 40 H 5.898920 6.138738 7.481917 8.487274 8.321029 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992011 4.927438 4.986594 4.058082 45 H 3.461332 4.469250 5.690131 6.121478 5.430691 46 H 3.332374 3.678462 4.770910 5.476446 5.248633 47 H 4.010331 4.743116 5.667004 5.990331 5.425995 48 H 2.668837 3.205874 3.956876 4.271325 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402677 0.000000 33 H 2.984580 4.162574 0.000000 34 H 4.434895 5.021176 4.936274 0.000000 35 H 2.823613 7.125722 4.719635 3.491901 0.000000 36 H 7.845576 8.831622 8.538789 5.237011 5.212242 37 H 9.101209 8.409838 9.218375 5.623261 6.806150 38 H 10.991043 9.131627 10.836208 7.000001 8.928294 39 H 9.423264 7.409086 9.460414 4.996442 8.072327 40 H 7.125171 6.520634 7.560839 2.753180 5.623833 41 H 3.366997 5.156402 4.121531 3.169301 4.522482 42 H 3.386794 7.800771 4.659726 6.930347 6.062781 43 H 2.135573 7.887653 3.963412 6.556609 4.571927 44 H 2.820930 5.160793 2.697722 3.633230 2.563462 45 H 4.113565 4.604318 3.797367 2.539283 3.069949 46 H 4.259121 7.388517 6.178345 2.649074 3.061377 47 H 4.433049 8.585715 6.758494 3.890603 2.512756 48 H 3.077188 7.833857 5.640312 3.743936 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726921 2.457519 0.000000 39 H 6.291721 4.957230 4.303253 0.000000 40 H 4.747342 4.297982 4.956500 2.472230 0.000000 41 H 8.219776 8.790839 10.066167 7.334464 5.456651 42 H 11.095002 12.212173 13.879309 11.572945 9.508767 43 H 9.718821 11.123523 13.085562 11.530002 9.239126 44 H 5.986328 7.000423 8.945703 8.242439 6.075871 45 H 4.835791 5.446884 7.241057 6.598859 4.560848 46 H 5.817053 6.899468 8.476104 6.381075 4.040935 47 H 5.393145 7.007482 8.908420 7.555901 5.157700 48 H 6.714367 8.125951 9.937000 8.086119 5.700456 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474774 5.983515 4.537929 0.000000 45 H 4.538610 7.176633 6.087117 1.772036 0.000000 46 H 3.518037 6.436389 6.083107 4.762109 4.410766 47 H 4.911950 6.909862 6.006490 4.907687 4.852653 48 H 3.563804 5.172623 4.574445 4.424438 4.755953 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729769 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 3126.4900618282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4476061974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000006 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3662 3512. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000083 0.000001954 0.000001180 2 9 0.000000230 0.000001949 0.000001199 3 9 -0.000001759 -0.000000388 -0.000000502 4 8 -0.000000747 -0.000000038 -0.000000970 5 7 0.000001383 -0.000000784 0.000000266 6 7 0.000001504 -0.000001278 -0.000000670 7 7 0.000001929 -0.000001237 -0.000000146 8 7 -0.000000356 0.000000328 0.000000427 9 7 -0.000000144 -0.000003147 -0.000001965 10 6 0.000002023 -0.000001587 -0.000000512 11 6 0.000002022 -0.000000517 -0.000000110 12 6 0.000001195 0.000000741 0.000000664 13 6 0.000000284 0.000000252 0.000000588 14 6 -0.000000647 0.000001083 0.000000547 15 6 -0.000001673 0.000001318 0.000000431 16 6 -0.000000385 0.000001078 0.000000552 17 6 0.000000180 0.000001084 0.000000820 18 6 0.000000023 0.000000504 0.000000076 19 6 -0.000000064 -0.000002501 -0.000001616 20 6 -0.000000071 -0.000000315 -0.000000136 21 6 0.000000495 -0.000000410 -0.000000144 22 6 0.000000364 -0.000001103 -0.000000613 23 6 -0.000000019 -0.000001829 -0.000001086 24 6 -0.000000677 -0.000001681 -0.000001273 25 6 -0.000000506 -0.000001049 -0.000000774 26 6 -0.000000122 0.000000533 0.000000323 27 6 -0.000001003 0.000000042 -0.000000033 28 6 -0.000000617 -0.000000006 -0.000000448 29 6 -0.000000905 0.000000786 0.000000389 30 6 -0.000000339 0.000001381 0.000000814 31 6 0.000000105 0.000001278 0.000000698 32 1 0.000002205 -0.000002366 -0.000000916 33 1 0.000001694 -0.000000090 0.000000330 34 1 -0.000000455 -0.000000269 -0.000000274 35 1 -0.000000221 0.000001673 0.000001074 36 1 0.000000435 0.000001314 0.000000962 37 1 0.000000869 0.000000097 0.000000247 38 1 0.000000854 -0.000001205 -0.000000519 39 1 -0.000000987 -0.000002232 -0.000001611 40 1 -0.000000992 -0.000000929 -0.000000821 41 1 -0.000001007 -0.000000582 -0.000000493 42 1 -0.000000897 0.000000853 0.000000285 43 1 -0.000000078 0.000001913 0.000001205 44 1 0.000001312 0.000000819 0.000000908 45 1 0.000001208 0.000000301 0.000000456 46 1 -0.000001944 0.000000830 0.000000021 47 1 -0.000001941 0.000001893 0.000000690 48 1 -0.000001837 0.000001539 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000578 RMS 0.000000107 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= 1.15D-10 DEPred=-3.46D-12 R=-3.32D+01 Trust test=-3.32D+01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00168 0.00304 0.00556 0.00666 0.00816 Eigenvalues --- 0.00958 0.00971 0.01257 0.01592 0.01825 Eigenvalues --- 0.01857 0.01992 0.02068 0.02121 0.02129 Eigenvalues --- 0.02160 0.02162 0.02170 0.02198 0.02208 Eigenvalues --- 0.02209 0.02240 0.02244 0.02248 0.02259 Eigenvalues --- 0.02269 0.02287 0.02332 0.02404 0.02502 Eigenvalues --- 0.02902 0.03122 0.03937 0.04324 0.04695 Eigenvalues --- 0.04880 0.05153 0.05280 0.05565 0.05715 Eigenvalues --- 0.05952 0.06375 0.06936 0.07012 0.07247 Eigenvalues --- 0.08168 0.08713 0.08796 0.09424 0.11806 Eigenvalues --- 0.13692 0.13958 0.14722 0.15537 0.15817 Eigenvalues --- 0.15994 0.15995 0.16003 0.16006 0.16010 Eigenvalues --- 0.16023 0.16030 0.16052 0.16611 0.17562 Eigenvalues --- 0.18995 0.19636 0.20751 0.21746 0.22012 Eigenvalues --- 0.22525 0.22939 0.23219 0.23683 0.23780 Eigenvalues --- 0.24596 0.24627 0.24765 0.24994 0.25078 Eigenvalues --- 0.25321 0.25857 0.26093 0.26406 0.27335 Eigenvalues --- 0.29036 0.29219 0.30209 0.30593 0.31431 Eigenvalues --- 0.32085 0.33206 0.34016 0.34298 0.34538 Eigenvalues --- 0.34637 0.34758 0.35020 0.35093 0.35304 Eigenvalues --- 0.35477 0.35508 0.35575 0.35580 0.35613 Eigenvalues --- 0.35850 0.35922 0.36101 0.36153 0.36325 Eigenvalues --- 0.38786 0.40040 0.40342 0.41315 0.42525 Eigenvalues --- 0.42921 0.43659 0.45268 0.45765 0.45905 Eigenvalues --- 0.46692 0.46942 0.47045 0.47275 0.47801 Eigenvalues --- 0.47987 0.48309 0.49272 0.50610 0.52056 Eigenvalues --- 0.53050 0.53266 0.53836 0.55380 0.59526 Eigenvalues --- 0.63690 0.67231 1.27816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-7.47077030D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11509 0.33861 0.40268 0.09866 0.04496 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 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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 0.000005 0.000004 NO Predicted change in Energy=-9.882181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992864 7.927265 6.676620 2 9 0 -2.008220 10.811956 2.835792 3 9 0 2.410650 9.471204 -0.001266 4 8 0 1.072976 8.393580 4.469785 5 7 0 1.117555 11.168664 5.085046 6 7 0 2.150456 10.905447 5.917293 7 7 0 2.702060 12.547924 4.464172 8 7 0 -0.511187 7.358212 6.486004 9 7 0 3.789597 4.282737 11.979353 10 6 0 3.071515 11.757080 5.506358 11 6 0 1.466660 12.143170 4.227422 12 6 0 -0.104994 10.395906 5.144848 13 6 0 -0.064651 9.168948 4.192747 14 6 0 -1.365122 8.318992 4.371653 15 6 0 -1.373242 7.103711 3.433129 16 6 0 -1.499125 7.858966 5.799890 17 6 0 -2.209183 7.235623 8.040159 18 6 0 -0.890797 7.007286 7.765125 19 6 0 2.997888 4.745098 11.268982 20 6 0 0.109870 6.429481 8.681378 21 6 0 -0.108308 6.399059 10.064161 22 6 0 0.832876 5.844379 10.916446 23 6 0 2.017658 5.316983 10.389952 24 6 0 2.251520 5.349749 9.010913 25 6 0 1.300898 5.903253 8.167525 26 6 0 0.061710 9.652645 2.750730 27 6 0 1.187197 9.326287 1.996232 28 6 0 1.312097 9.800866 0.700742 29 6 0 0.351368 10.601337 0.105451 30 6 0 -0.777132 10.933122 0.846803 31 6 0 -0.900391 10.457873 2.141108 32 1 0 4.041863 11.814079 5.978952 33 1 0 0.798848 12.522210 3.467294 34 1 0 0.906314 7.948043 5.319921 35 1 0 -2.219945 8.956322 4.135331 36 1 0 -2.757665 7.021948 8.945377 37 1 0 -1.011546 6.826235 10.485621 38 1 0 0.658288 5.826282 11.986006 39 1 0 3.170390 4.941389 8.606022 40 1 0 1.475844 5.925003 7.098393 41 1 0 1.960870 8.706611 2.429087 42 1 0 0.483676 10.955182 -0.909698 43 1 0 -1.560762 11.556271 0.432863 44 1 0 -0.945946 11.045300 4.899823 45 1 0 -0.211060 10.061044 6.177044 46 1 0 -0.493670 6.482369 3.614217 47 1 0 -2.269504 6.501837 3.599615 48 1 0 -1.364691 7.426076 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903358 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649584 4.244084 4.789670 0.000000 5 N 5.471318 3.867409 5.515799 2.842820 0.000000 6 N 5.991651 5.176772 6.095416 3.092849 1.352332 7 N 7.660129 5.277494 5.430586 4.462344 2.190548 8 N 2.553210 5.243425 7.422030 2.765266 4.374360 9 N 9.348975 12.643183 13.128477 8.981797 10.103824 10 C 7.267302 5.816261 5.999658 4.047440 2.083674 11 C 6.607555 3.972853 5.090414 3.777982 1.344267 12 C 4.096377 3.021110 5.802244 2.419222 1.447535 13 C 4.035571 2.884141 4.879366 1.404329 2.488508 14 C 2.848836 2.997885 5.891219 2.441212 3.846199 15 C 3.717748 3.809343 5.631867 2.953371 5.045468 16 C 1.733372 4.214879 7.179071 2.944604 4.279266 17 C 1.718069 6.317909 9.539664 4.986081 5.938745 18 C 2.539663 6.326332 8.791318 4.078907 5.341664 19 C 8.191770 11.531981 12.235172 7.952723 9.112570 20 C 3.986147 7.606791 9.483353 4.745817 6.033978 21 C 4.704414 8.679438 10.821092 6.055625 7.003103 22 C 6.078719 9.901799 11.612048 6.936535 7.901537 23 C 6.760750 10.171910 11.197741 6.738416 7.949489 24 C 6.292542 9.279721 9.911160 5.592470 7.110421 25 C 4.975522 7.966995 8.982815 4.463962 6.104084 26 C 5.264976 2.373995 3.622695 2.358612 2.976937 27 C 6.429324 3.622536 2.346878 2.646026 3.597218 28 C 7.599618 4.074954 1.344734 4.030300 4.596829 29 C 7.843138 3.614801 2.351431 4.943918 5.070037 30 C 6.923251 2.342293 3.608099 4.795640 4.648443 31 C 5.599401 1.354713 4.065252 3.684863 3.639245 32 H 8.067307 6.891097 6.626683 4.774064 3.125253 33 H 6.766858 3.347147 4.892592 4.257431 2.133256 34 H 4.128517 4.781988 5.735685 0.974172 3.236076 35 H 2.848598 2.275304 6.230485 3.357360 4.115255 36 H 2.454012 7.228614 10.618510 6.048645 6.864018 37 H 4.432424 8.683272 11.343813 6.556835 7.249550 38 H 6.777508 10.756097 12.651123 7.953399 8.739291 39 H 7.115037 9.725077 9.756118 5.781456 7.442470 40 H 4.914906 7.361439 7.990905 3.628465 5.628314 41 H 6.571788 4.511271 2.587184 2.247397 3.718468 42 H 8.877321 4.500973 2.596279 5.987313 6.031943 43 H 7.362412 2.555053 4.506449 5.765061 5.382047 44 H 4.131467 2.333045 6.145339 3.360446 2.075467 45 H 3.541330 3.867508 6.737417 2.709966 2.045605 46 H 4.208564 4.652433 5.517239 2.615168 5.169211 47 H 3.467428 4.385069 6.609639 3.938028 5.954658 48 H 4.613155 3.475264 4.914438 3.347493 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471090 6.430075 0.000000 9 N 9.126645 11.223814 7.624445 0.000000 10 C 1.320036 1.359443 5.757212 9.913683 0.000000 11 C 2.203451 1.321396 5.648795 11.281616 2.088133 12 C 2.437900 3.601951 3.345336 9.962386 3.474722 13 C 3.300937 4.375596 2.955873 9.968024 4.273118 14 C 4.630123 5.868083 2.474425 10.036911 5.726408 15 C 5.748105 6.878270 3.182445 10.375488 6.760768 16 C 4.755446 6.435870 1.302892 8.885142 6.014333 17 C 6.081170 8.070226 2.305129 7.760293 7.399290 18 C 5.278197 7.382654 1.379640 6.862140 6.585020 19 C 8.204183 10.357464 6.482195 1.159830 9.076406 20 C 5.642555 7.870173 2.463315 5.387535 6.872802 21 C 6.527332 8.778758 3.726325 4.831195 7.719665 22 C 7.234774 9.490164 4.871038 3.508660 8.321093 23 C 7.159137 9.373888 5.079614 2.595309 8.150763 24 C 6.359755 8.525818 4.247545 3.509391 7.349027 25 C 5.550427 7.734968 2.868461 4.832155 6.669646 26 C 3.994933 4.276678 4.420962 11.309312 4.591412 27 C 4.335474 4.331799 5.188051 11.483579 4.666947 28 C 5.397717 4.862276 6.539126 12.798235 5.478711 29 C 6.091527 5.321034 7.209252 13.882927 6.156683 30 C 5.855032 5.272354 6.682162 13.748319 6.099380 31 C 4.875199 4.768920 5.351401 12.526746 5.365528 32 H 2.099246 2.151316 6.390783 9.632734 1.080819 33 H 3.231603 2.148637 6.123371 12.218373 3.147733 34 H 3.263584 5.011578 1.927941 8.129933 4.385386 35 H 5.106356 6.101956 3.316545 10.930950 6.141946 36 H 6.952734 8.968066 3.347873 7.718479 8.260004 37 H 6.892594 9.098706 4.065747 5.634855 8.110344 38 H 8.053183 10.292495 5.827907 3.491084 9.109547 39 H 6.621142 8.673733 4.887690 3.492363 7.488080 40 H 5.162840 7.232275 2.525352 5.645729 6.252508 41 H 4.127760 4.409832 4.938402 10.682812 4.473085 42 H 7.027691 6.027979 8.283981 14.885505 6.964606 43 H 6.653997 5.950334 7.440821 14.657833 6.873039 44 H 3.262286 3.969335 4.037277 10.875540 4.124864 45 H 2.521358 4.195804 2.736938 9.113774 3.755217 46 H 5.644393 6.908406 3.002427 9.651956 6.641786 47 H 6.655784 7.875219 3.486588 10.576252 7.731735 48 H 6.075140 6.861187 4.184984 11.331892 6.939170 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345461 1.553561 0.000000 14 C 4.760686 2.549377 1.563860 0.000000 15 C 5.838843 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967953 2.521245 1.506466 2.487532 17 C 7.220305 4.774707 4.810337 3.917150 4.684114 18 C 6.667102 4.355007 4.256429 3.668952 4.359844 19 C 10.327618 8.891824 8.889471 8.909642 9.277415 20 C 7.370539 5.318434 5.261459 4.931489 5.495301 21 C 8.339236 6.338330 6.492125 6.137619 6.787281 22 C 9.209750 7.409949 7.554233 7.334113 7.902715 23 C 9.212882 7.603435 7.588082 7.528292 7.942795 24 C 8.345559 6.779625 6.570057 6.589328 6.879460 25 C 7.381629 5.594376 5.322438 5.229923 5.568360 26 C 3.218263 2.512376 1.526219 2.538084 3.003634 27 C 3.604322 3.567580 2.533092 3.629270 3.682440 28 C 4.236478 4.702372 3.806423 4.779021 4.685257 29 C 4.540019 5.064188 4.350954 5.133802 5.126511 30 C 4.234076 4.383328 3.849062 4.427637 4.659272 31 C 3.577131 3.107886 2.563009 3.125079 3.625370 32 H 3.131745 4.461319 5.201029 6.635852 7.615258 33 H 1.080481 2.855221 3.537835 4.813281 5.837746 34 H 4.371113 2.654323 1.924553 2.489224 3.077216 35 H 4.873965 2.750372 2.166518 1.092135 2.154567 36 H 8.144381 5.732737 5.869363 4.953832 5.684029 37 H 8.577666 6.487545 6.781237 6.303487 7.067211 38 H 10.037537 8.262294 8.510636 8.263544 8.883166 39 H 8.598865 7.242902 6.914820 7.064627 7.216582 40 H 6.848953 5.128778 4.619424 4.608404 4.789657 41 H 3.910011 3.807476 2.725250 3.871180 3.833235 42 H 5.363541 6.108753 5.433805 6.185485 6.094433 43 H 4.889623 5.066411 4.698339 5.102188 5.372341 44 H 2.734613 1.090390 2.190282 2.808456 4.227280 45 H 3.309232 1.090326 2.180528 2.761528 4.198280 46 H 6.021925 4.220151 2.781449 2.169406 1.092019 47 H 6.795418 4.715573 3.510935 2.171636 1.092362 48 H 5.800460 4.242459 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435478 2.792227 24 C 5.538428 4.939308 3.764781 2.453884 2.420967 25 C 4.155796 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243157 5.748857 10.259912 6.750089 27 C 4.882332 7.241224 6.555605 10.499990 7.365005 28 C 6.138017 8.535041 7.909636 11.835978 8.746550 29 C 6.585709 8.991332 8.551654 12.881151 9.539876 30 C 5.874076 8.213807 7.955393 12.695048 9.080205 31 C 4.527635 6.847966 6.598198 11.452095 7.747497 32 H 6.810104 8.017881 7.115252 8.890714 7.194274 33 H 5.698028 7.609688 7.193097 11.233236 8.048771 34 H 2.454474 4.196851 3.177051 7.072826 3.773559 35 H 2.120030 4.267154 4.329062 9.790259 5.699079 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822898 2.753583 2.729187 4.584796 2.161083 38 H 6.859611 5.077237 4.648684 2.675222 3.403700 39 H 6.179887 5.875672 4.633387 2.675751 3.403951 40 H 3.778461 4.022944 2.686422 4.593757 2.150866 41 H 4.904322 7.144038 6.284347 9.742317 6.906712 42 H 7.650923 10.059153 9.629518 13.899880 10.611807 43 H 6.517579 8.772651 8.654721 13.586569 9.854593 44 H 3.356911 5.096187 4.951621 9.788389 6.059760 45 H 2.578857 3.930229 3.508487 8.030222 4.423001 46 H 2.771845 4.806177 4.202772 8.590956 5.103252 47 H 2.697498 4.501168 4.416762 9.468408 5.611682 48 H 3.440343 5.716550 5.412660 10.250085 6.538713 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006310 9.043036 8.998967 7.905699 6.703372 27 C 8.679774 9.582246 9.339096 8.133350 7.057970 28 C 10.062974 10.965585 10.699710 9.473854 8.422847 29 C 10.818796 11.821088 11.682118 10.511756 9.379267 30 C 10.293917 11.396716 11.420313 10.344055 9.121993 31 C 8.937345 10.064547 10.148260 9.122593 7.868160 32 H 7.952062 8.385330 8.109659 7.361092 6.873180 33 H 9.046245 10.004222 10.065981 9.180750 8.133561 34 H 5.092801 5.979288 5.819173 4.710004 3.527848 35 H 6.793351 8.061478 8.385842 7.534764 6.162479 36 H 2.942577 4.261897 5.272325 5.281333 4.281176 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240185 9.027735 8.652639 7.394149 6.420595 42 H 11.896818 12.887976 12.721025 11.531031 10.420452 43 H 11.021268 12.176236 12.283217 11.253327 9.998535 44 H 6.997112 8.149450 8.469833 7.717782 6.493599 45 H 5.341383 6.428997 6.724722 6.024236 4.851315 46 H 6.461983 7.449114 7.319527 6.159808 4.928333 47 H 6.817014 7.974523 8.117408 7.144866 5.828539 48 H 7.844302 8.946463 8.938409 7.825005 6.542895 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561909 5.495479 6.274086 7.041911 7.094910 33 H 3.048154 3.539600 3.914454 3.897690 3.446141 34 H 3.196837 3.609066 4.993439 5.876958 5.635022 35 H 2.758249 4.039955 4.998498 5.055459 4.099251 36 H 7.296787 8.316401 9.605173 10.031072 9.209055 37 H 8.304759 9.118907 10.487688 11.129100 10.479899 38 H 10.014353 10.598366 11.982569 12.807925 12.337831 39 H 8.132913 8.176167 9.463679 10.594414 10.568314 40 H 5.898921 6.138737 7.481916 8.487273 8.321030 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992010 4.927439 4.986595 4.058084 45 H 3.461332 4.469248 5.690130 6.121478 5.430692 46 H 3.332372 3.678458 4.770907 5.476443 5.248631 47 H 4.010331 4.743114 5.667003 5.990331 5.425996 48 H 2.668836 3.205873 3.956875 4.271324 3.876162 31 32 33 34 35 31 C 0.000000 32 H 6.402673 0.000000 33 H 2.984573 4.162574 0.000000 34 H 4.434894 5.021177 4.936272 0.000000 35 H 2.823615 7.125725 4.719633 3.491902 0.000000 36 H 7.845580 8.831635 8.538797 5.237015 5.212244 37 H 9.101212 8.409851 9.218382 5.623264 6.806150 38 H 10.991048 9.131647 10.836219 7.000005 8.928296 39 H 9.423267 7.409105 9.460422 4.996445 8.072328 40 H 7.125172 6.520645 7.560843 2.753183 5.623832 41 H 3.366997 5.156397 4.121525 3.169296 4.522482 42 H 3.386794 7.800763 4.659719 6.930344 6.062782 43 H 2.135572 7.887647 3.963404 6.556608 4.571929 44 H 2.820932 5.160793 2.697723 3.633229 2.563464 45 H 4.113567 4.604316 3.797367 2.539283 3.069954 46 H 4.259120 7.388516 6.178339 2.649072 3.061377 47 H 4.433050 8.585716 6.758490 3.890602 2.512757 48 H 3.077187 7.833855 5.640305 3.743936 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291718 4.957230 4.303252 0.000000 40 H 4.747340 4.297981 4.956500 2.472231 0.000000 41 H 8.219775 8.790837 10.066166 7.334464 5.456648 42 H 11.095005 12.212174 13.879311 11.572945 9.508766 43 H 9.718825 11.123526 13.085567 11.530004 9.239126 44 H 5.986334 7.000425 8.945708 8.242443 6.075872 45 H 4.835801 5.446889 7.241064 6.598864 4.560851 46 H 5.817051 6.899467 8.476102 6.381071 4.040932 47 H 5.393142 7.007480 8.908417 7.555895 5.157695 48 H 6.714365 8.125950 9.936999 8.086117 5.700453 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474772 5.983517 4.537932 0.000000 45 H 4.538607 7.176633 6.087119 1.772036 0.000000 46 H 3.518032 6.436386 6.083106 4.762108 4.410767 47 H 4.911948 6.909862 6.006492 4.907688 4.852658 48 H 3.563803 5.172622 4.574444 4.424438 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729768 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 3126.4898400494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473844082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3661 3556. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3664 3514. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 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 0.000000084 0.000001887 0.000001194 2 9 0.000000400 0.000001830 0.000001221 3 9 -0.000001485 -0.000000473 -0.000000684 4 8 -0.000000412 -0.000000349 -0.000000266 5 7 0.000001547 -0.000000348 0.000000061 6 7 0.000001616 -0.000001154 -0.000000274 7 7 0.000002189 -0.000001356 -0.000000407 8 7 -0.000000348 0.000000328 0.000000148 9 7 -0.000000116 -0.000003023 -0.000002020 10 6 0.000001953 -0.000001719 -0.000000536 11 6 0.000001678 -0.000000542 0.000000197 12 6 0.000001024 0.000000278 0.000000427 13 6 -0.000000117 0.000000479 0.000000220 14 6 -0.000000519 0.000001201 0.000000629 15 6 -0.000001651 0.000001370 0.000000449 16 6 -0.000000256 0.000001080 0.000000609 17 6 0.000000199 0.000001225 0.000000760 18 6 -0.000000044 0.000000361 0.000000246 19 6 -0.000000034 -0.000002630 -0.000001475 20 6 -0.000000074 -0.000000369 -0.000000223 21 6 0.000000450 -0.000000442 -0.000000151 22 6 0.000000400 -0.000001094 -0.000000605 23 6 -0.000000109 -0.000001734 -0.000001169 24 6 -0.000000598 -0.000001689 -0.000001276 25 6 -0.000000551 -0.000001030 -0.000000757 26 6 -0.000000379 0.000000595 0.000000314 27 6 -0.000000837 -0.000000037 -0.000000196 28 6 -0.000001073 0.000000110 -0.000000147 29 6 -0.000000778 0.000000833 0.000000289 30 6 -0.000000283 0.000001380 0.000000820 31 6 -0.000000040 0.000001254 0.000000760 32 1 0.000002239 -0.000002355 -0.000000927 33 1 0.000001713 0.000000027 0.000000420 34 1 -0.000000414 -0.000000314 -0.000000363 35 1 -0.000000262 0.000001782 0.000001063 36 1 0.000000420 0.000001410 0.000000970 37 1 0.000000877 0.000000064 0.000000278 38 1 0.000000832 -0.000001173 -0.000000511 39 1 -0.000000983 -0.000002219 -0.000001639 40 1 -0.000000960 -0.000000956 -0.000000826 41 1 -0.000001050 -0.000000562 -0.000000603 42 1 -0.000000951 0.000000873 0.000000313 43 1 -0.000000053 0.000001932 0.000001180 44 1 0.000001353 0.000000892 0.000000872 45 1 0.000001221 0.000000221 0.000000444 46 1 -0.000001988 0.000000792 0.000000011 47 1 -0.000001969 0.000001878 0.000000689 48 1 -0.000001857 0.000001489 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003023 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000166 RMS 0.000000040 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= -1.54D-10 DEPred=-9.88D-12 R= 1.56D+01 Trust test= 1.56D+01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00075 0.00327 0.00360 0.00372 0.00755 Eigenvalues --- 0.00929 0.01064 0.01311 0.01443 0.01610 Eigenvalues --- 0.01819 0.01889 0.01990 0.02063 0.02123 Eigenvalues --- 0.02131 0.02161 0.02171 0.02201 0.02209 Eigenvalues --- 0.02221 0.02236 0.02242 0.02246 0.02259 Eigenvalues --- 0.02285 0.02312 0.02340 0.02415 0.02467 Eigenvalues --- 0.02800 0.02968 0.03676 0.04250 0.04670 Eigenvalues --- 0.04734 0.05180 0.05346 0.05508 0.05546 Eigenvalues --- 0.05830 0.06107 0.06846 0.07112 0.07945 Eigenvalues --- 0.08300 0.08888 0.09225 0.10253 0.11251 Eigenvalues --- 0.13075 0.13883 0.14873 0.15608 0.15806 Eigenvalues --- 0.15992 0.15993 0.16002 0.16003 0.16007 Eigenvalues --- 0.16012 0.16029 0.16054 0.17445 0.18097 Eigenvalues --- 0.19086 0.19386 0.21284 0.21711 0.21914 Eigenvalues --- 0.22228 0.22448 0.22984 0.23258 0.23635 Eigenvalues --- 0.24374 0.24522 0.24815 0.24993 0.25135 Eigenvalues --- 0.25565 0.25766 0.25952 0.26502 0.27946 Eigenvalues --- 0.28523 0.29506 0.30140 0.30416 0.32211 Eigenvalues --- 0.32253 0.33017 0.34236 0.34533 0.34576 Eigenvalues --- 0.34624 0.34759 0.34890 0.35073 0.35286 Eigenvalues --- 0.35500 0.35525 0.35564 0.35604 0.35614 Eigenvalues --- 0.35866 0.35909 0.36042 0.36204 0.37176 Eigenvalues --- 0.38338 0.40240 0.41365 0.41836 0.42624 Eigenvalues --- 0.42788 0.44073 0.45015 0.45864 0.46233 Eigenvalues --- 0.46556 0.46832 0.47035 0.47393 0.47790 Eigenvalues --- 0.48108 0.48477 0.48893 0.51494 0.52401 Eigenvalues --- 0.52908 0.53198 0.54173 0.55517 0.59594 Eigenvalues --- 0.63706 0.66939 1.27815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-9.69117081D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.85929 0.24715 -0.08968 -0.01550 -0.00126 Iteration 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.685788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992868 7.927260 6.676617 2 9 0 -2.008223 10.811959 2.835793 3 9 0 2.410645 9.471205 -0.001268 4 8 0 1.072973 8.393580 4.469783 5 7 0 1.117557 11.168656 5.085051 6 7 0 2.150450 10.905435 5.917307 7 7 0 2.702077 12.547903 4.464184 8 7 0 -0.511190 7.358210 6.486000 9 7 0 3.789608 4.282762 11.979353 10 6 0 3.071518 11.757060 5.506376 11 6 0 1.466677 12.143156 4.227426 12 6 0 -0.104996 10.395906 5.144848 13 6 0 -0.064654 9.168947 4.192746 14 6 0 -1.365126 8.318992 4.371651 15 6 0 -1.373247 7.103713 3.433125 16 6 0 -1.499128 7.858964 5.799887 17 6 0 -2.209186 7.235617 8.040155 18 6 0 -0.890800 7.007283 7.765122 19 6 0 2.997896 4.745117 11.268982 20 6 0 0.109869 6.429482 8.681375 21 6 0 -0.108310 6.399057 10.064158 22 6 0 0.832877 5.844382 10.916443 23 6 0 2.017663 5.316995 10.389950 24 6 0 2.251526 5.349763 9.010912 25 6 0 1.300901 5.903262 8.167523 26 6 0 0.061706 9.652645 2.750728 27 6 0 1.187192 9.326286 1.996230 28 6 0 1.312093 9.800867 0.700740 29 6 0 0.351365 10.601340 0.105451 30 6 0 -0.777135 10.933126 0.846804 31 6 0 -0.900395 10.457875 2.141108 32 1 0 4.041863 11.814053 5.978978 33 1 0 0.798873 12.522198 3.467292 34 1 0 0.906312 7.948044 5.319921 35 1 0 -2.219948 8.956323 4.135330 36 1 0 -2.757668 7.021940 8.945373 37 1 0 -1.011551 6.826227 10.485617 38 1 0 0.658288 5.826284 11.986003 39 1 0 3.170399 4.941410 8.606022 40 1 0 1.475849 5.925014 7.098392 41 1 0 1.960865 8.706610 2.429084 42 1 0 0.483673 10.955186 -0.909698 43 1 0 -1.560764 11.556276 0.432865 44 1 0 -0.945944 11.045303 4.899820 45 1 0 -0.211068 10.061043 6.177042 46 1 0 -0.493674 6.482371 3.614210 47 1 0 -2.269508 6.501837 3.599611 48 1 0 -1.364697 7.426080 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903360 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649584 4.244083 4.789670 0.000000 5 N 5.471319 3.867415 5.515801 2.842814 0.000000 6 N 5.991644 5.176777 6.095429 3.092847 1.352332 7 N 7.660130 5.277507 5.430586 4.462332 2.190548 8 N 2.553210 5.243424 7.422029 2.765265 4.374354 9 N 9.348976 12.643177 13.128472 8.981791 10.103800 10 C 7.267298 5.816270 5.999670 4.047432 2.083674 11 C 6.607560 3.972865 5.090408 3.777970 1.344267 12 C 4.096381 3.021110 5.802243 2.419221 1.447534 13 C 4.035572 2.884141 4.879366 1.404328 2.488507 14 C 2.848836 2.997885 5.891219 2.441212 3.846198 15 C 3.717748 3.809343 5.631866 2.953372 5.045467 16 C 1.733372 4.214879 7.179070 2.944604 4.279264 17 C 1.718069 6.317910 9.539664 4.986081 5.938742 18 C 2.539663 6.326331 8.791317 4.078906 5.341657 19 C 8.191770 11.531976 12.235167 7.952717 9.112547 20 C 3.986147 7.606789 9.483351 4.745815 6.033967 21 C 4.704413 8.679437 10.821092 6.055624 7.003094 22 C 6.078719 9.901796 11.612046 6.936532 7.901523 23 C 6.760750 10.171906 11.197737 6.738412 7.949470 24 C 6.292542 9.279716 9.911155 5.592465 7.110400 25 C 4.975522 7.966991 8.982811 4.463957 6.104066 26 C 5.264977 2.373995 3.622695 2.358613 2.976941 27 C 6.429324 3.622536 2.346878 2.646026 3.597220 28 C 7.599618 4.074954 1.344734 4.030300 4.596833 29 C 7.843139 3.614801 2.351431 4.943918 5.070042 30 C 6.923252 2.342293 3.608099 4.795640 4.648449 31 C 5.599402 1.354713 4.065252 3.684863 3.639251 32 H 8.067299 6.891106 6.626700 4.774057 3.125253 33 H 6.766870 3.347162 4.892574 4.257418 2.133256 34 H 4.128518 4.781988 5.735686 0.974172 3.236067 35 H 2.848599 2.275303 6.230484 3.357360 4.115256 36 H 2.454012 7.228615 10.618509 6.048645 6.864015 37 H 4.432423 8.683272 11.343813 6.556836 7.249545 38 H 6.777508 10.756094 12.651121 7.953397 8.739279 39 H 7.115038 9.725071 9.756112 5.781449 7.442445 40 H 4.914907 7.361435 7.990900 3.628458 5.628294 41 H 6.571787 4.511271 2.587184 2.247397 3.718468 42 H 8.877322 4.500974 2.596279 5.987313 6.031948 43 H 7.362413 2.555053 4.506449 5.765061 5.382054 44 H 4.131477 2.333043 6.145334 3.360445 2.075467 45 H 3.541330 3.867504 6.737418 2.709968 2.045604 46 H 4.208564 4.652432 5.517235 2.615168 5.169208 47 H 3.467427 4.385069 6.609637 3.938028 5.954657 48 H 4.613154 3.475262 4.914436 3.347494 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471078 6.430065 0.000000 9 N 9.126611 11.223771 7.624445 0.000000 10 C 1.320036 1.359443 5.757199 9.913637 0.000000 11 C 2.203451 1.321396 5.648789 11.281585 2.088133 12 C 2.437899 3.601951 3.345337 9.962375 3.474721 13 C 3.300937 4.375593 2.955872 9.968018 4.273117 14 C 4.630120 5.868082 2.474426 10.036910 5.726406 15 C 5.748104 6.878267 3.182446 10.375493 6.760766 16 C 4.755439 6.435866 1.302892 8.885142 6.014326 17 C 6.081157 8.070220 2.305129 7.760294 7.399278 18 C 5.278182 7.382643 1.379640 6.862141 6.585004 19 C 8.204152 10.357424 6.482195 1.159830 9.076364 20 C 5.642535 7.870154 2.463315 5.387536 6.872778 21 C 6.527313 8.778740 3.726325 4.831195 7.719642 22 C 7.234751 9.490139 4.871038 3.508659 8.321064 23 C 7.159108 9.373855 5.079614 2.595308 8.150726 24 C 6.359725 8.525781 4.247545 3.509391 7.348987 25 C 5.550400 7.734938 2.868461 4.832156 6.669613 26 C 3.994941 4.276682 4.420961 11.309306 4.591419 27 C 4.335484 4.331800 5.188050 11.483573 4.666956 28 C 5.397729 4.862280 6.539126 12.798229 5.478723 29 C 6.091540 5.321044 7.209251 13.882921 6.156697 30 C 5.855043 5.272368 6.682161 13.748313 6.099395 31 C 4.875207 4.768931 5.351401 12.526740 5.365539 32 H 2.099246 2.151316 6.390767 9.632678 1.080819 33 H 3.231603 2.148637 6.123368 12.218346 3.147733 34 H 3.263573 5.011562 1.927941 8.129928 4.385372 35 H 5.106355 6.101960 3.316545 10.930948 6.141947 36 H 6.952721 8.968061 3.347873 7.718481 8.259992 37 H 6.892579 9.098696 4.065748 5.634855 8.110327 38 H 8.053160 10.292472 5.827907 3.491084 9.109519 39 H 6.621109 8.673689 4.887690 3.492363 7.488035 40 H 5.162813 7.232243 2.525350 5.645729 6.252474 41 H 4.127769 4.409826 4.938401 10.682807 4.473089 42 H 7.027704 6.027991 8.283981 14.885499 6.964622 43 H 6.654008 5.950351 7.440821 14.657827 6.873055 44 H 3.262284 3.969337 4.037281 10.875532 4.124865 45 H 2.521354 4.195804 2.736938 9.113767 3.755215 46 H 5.644391 6.908398 3.002429 9.651963 6.641779 47 H 6.655781 7.875217 3.486589 10.576259 7.731732 48 H 6.075141 6.861186 4.184985 11.331897 6.939170 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345458 1.553561 0.000000 14 C 4.760686 2.549378 1.563860 0.000000 15 C 5.838841 3.921351 2.560202 1.535514 0.000000 16 C 5.442695 2.967955 2.521245 1.506466 2.487532 17 C 7.220305 4.774709 4.810337 3.917150 4.684114 18 C 6.667096 4.355007 4.256428 3.668952 4.359845 19 C 10.327590 8.891815 8.889466 8.909642 9.277420 20 C 7.370526 5.318431 5.261457 4.931489 5.495303 21 C 8.339226 6.338329 6.492124 6.137619 6.787282 22 C 9.209734 7.409945 7.554231 7.334113 7.902718 23 C 9.212858 7.603428 7.588078 7.528292 7.942799 24 C 8.345532 6.779617 6.570052 6.589327 6.879464 25 C 7.381607 5.594369 5.322433 5.229923 5.568364 26 C 3.218264 2.512376 1.526219 2.538084 3.003633 27 C 3.604317 3.567580 2.533092 3.629269 3.682438 28 C 4.236476 4.702372 3.806423 4.779020 4.685255 29 C 4.540022 5.064187 4.350954 5.133802 5.126510 30 C 4.234085 4.383327 3.849062 4.427637 4.659271 31 C 3.577139 3.107886 2.563009 3.125079 3.625369 32 H 3.131745 4.461318 5.201028 6.635848 7.615254 33 H 1.080481 2.855222 3.537831 4.813283 5.837744 34 H 4.371100 2.654321 1.924553 2.489226 3.077220 35 H 4.873970 2.750372 2.166517 1.092135 2.154568 36 H 8.144382 5.732739 5.869364 4.953832 5.684029 37 H 8.577663 6.487547 6.781238 6.303487 7.067211 38 H 10.037523 8.262291 8.510635 8.263543 8.883168 39 H 8.598832 7.242890 6.914814 7.064626 7.216587 40 H 6.848928 5.128769 4.619419 4.608403 4.789661 41 H 3.910001 3.807476 2.725249 3.871179 3.833233 42 H 5.363545 6.108752 5.433805 6.185485 6.094432 43 H 4.889635 5.066409 4.698339 5.102188 5.372341 44 H 2.734617 1.090390 2.190283 2.808460 4.227283 45 H 3.309233 1.090326 2.180528 2.761526 4.198279 46 H 6.021918 4.220151 2.781448 2.169406 1.092019 47 H 6.795418 4.715574 3.510935 2.171636 1.092362 48 H 5.800458 4.242458 2.824759 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716960 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435478 2.792228 24 C 5.538428 4.939308 3.764781 2.453883 2.420967 25 C 4.155795 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243157 5.748856 10.259907 6.750087 27 C 4.882331 7.241224 6.555604 10.499985 7.365003 28 C 6.138017 8.535041 7.909635 11.835973 8.746549 29 C 6.585709 8.991332 8.551654 12.881145 9.539875 30 C 5.874076 8.213808 7.955393 12.695042 9.080203 31 C 4.527636 6.847966 6.598197 11.452089 7.747495 32 H 6.810095 8.017864 7.115231 8.890662 7.194244 33 H 5.698031 7.609694 7.193095 11.233212 8.048763 34 H 2.454475 4.196851 3.177050 7.072821 3.773557 35 H 2.120030 4.267155 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822898 2.753582 2.729186 4.584795 2.161083 38 H 6.859611 5.077237 4.648685 2.675221 3.403700 39 H 6.179887 5.875672 4.633387 2.675751 3.403950 40 H 3.778460 4.022944 2.686421 4.593757 2.150866 41 H 4.904321 7.144037 6.284345 9.742312 6.906710 42 H 7.650923 10.059153 9.629518 13.899874 10.611805 43 H 6.517580 8.772652 8.654720 13.586563 9.854591 44 H 3.356917 5.096195 4.951627 9.788383 6.059762 45 H 2.578856 3.930229 3.508487 8.030216 4.422999 46 H 2.771846 4.806179 4.202774 8.590962 5.103256 47 H 2.697497 4.501167 4.416763 9.468414 5.611684 48 H 3.440342 5.716549 5.412660 10.250089 6.538715 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414314 2.789099 2.407621 1.386129 0.000000 26 C 8.006309 9.043034 8.998963 7.905694 6.703368 27 C 8.679773 9.582244 9.339092 8.133346 7.057966 28 C 10.062974 10.965583 10.699707 9.473849 8.422844 29 C 10.818795 11.821086 11.682114 10.511752 9.379263 30 C 10.293916 11.396714 11.420309 10.344051 9.121989 31 C 8.937344 10.064545 10.148256 9.122588 7.868156 32 H 7.952032 8.385293 8.109613 7.361045 6.873140 33 H 9.046241 10.004211 10.065963 9.180727 8.133543 34 H 5.092799 5.979285 5.819168 4.709998 3.527843 35 H 6.793351 8.061477 8.385841 7.534763 6.162479 36 H 2.942577 4.261898 5.272327 5.281335 4.281177 37 H 1.084411 2.133435 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873090 3.408432 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240184 9.027733 8.652635 7.394144 6.420591 42 H 11.896817 12.887974 12.721021 11.531027 10.420448 43 H 11.021267 12.176234 12.283213 11.253322 9.998532 44 H 6.997115 8.149451 8.469830 7.717777 6.493596 45 H 5.341382 6.428995 6.724718 6.024230 4.851310 46 H 6.461986 7.449119 7.319533 6.159814 4.928339 47 H 6.817016 7.974527 8.117413 7.144873 5.828545 48 H 7.844304 8.946465 8.938413 7.825010 6.542898 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428871 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561918 5.495490 6.274102 7.041930 7.094927 33 H 3.048149 3.539586 3.914440 3.897683 3.446144 34 H 3.196838 3.609067 4.993440 5.876959 5.635022 35 H 2.758248 4.039954 4.998497 5.055458 4.099251 36 H 7.296787 8.316401 9.605173 10.031072 9.209055 37 H 8.304759 9.118907 10.487689 11.129101 10.479899 38 H 10.014352 10.598364 11.982567 12.807923 12.337829 39 H 8.132907 8.176161 9.463673 10.594408 10.568308 40 H 5.898916 6.138732 7.481911 8.487268 8.321025 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908118 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377355 2.162253 1.083392 44 H 2.751990 3.992007 4.927435 4.986591 4.058080 45 H 3.461332 4.469249 5.690131 6.121477 5.430691 46 H 3.332369 3.678454 4.770903 5.476440 5.248629 47 H 4.010330 4.743113 5.667002 5.990330 5.425996 48 H 2.668834 3.205871 3.956873 4.271322 3.876160 31 32 33 34 35 31 C 0.000000 32 H 6.402685 0.000000 33 H 2.984578 4.162574 0.000000 34 H 4.434895 5.021161 4.936260 0.000000 35 H 2.823615 7.125724 4.719641 3.491903 0.000000 36 H 7.845581 8.831618 8.538805 5.237014 5.212245 37 H 9.101212 8.409828 9.218384 5.623264 6.806150 38 H 10.991046 9.131611 10.836211 7.000002 8.928295 39 H 9.423262 7.409051 9.460393 4.996439 8.072326 40 H 7.125168 6.520606 7.560821 2.753177 5.623832 41 H 3.366996 5.156404 4.121507 3.169296 4.522480 42 H 3.386794 7.800783 4.659712 6.930344 6.062782 43 H 2.135572 7.887665 3.963413 6.556609 4.571928 44 H 2.820929 5.160793 2.697728 3.633229 2.563468 45 H 4.113565 4.604313 3.797369 2.539283 3.069950 46 H 4.259118 7.388508 6.178331 2.649077 3.061377 47 H 4.433050 8.585711 6.758492 3.890606 2.512758 48 H 3.077185 7.833855 5.640302 3.743939 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291720 4.957229 4.303251 0.000000 40 H 4.747341 4.297981 4.956500 2.472231 0.000000 41 H 8.219774 8.790837 10.066165 7.334457 5.456642 42 H 11.095005 12.212174 13.879309 11.572939 9.508761 43 H 9.718826 11.123526 13.085565 11.529998 9.239122 44 H 5.986342 7.000432 8.945710 8.242435 6.075867 45 H 4.835801 5.446891 7.241063 6.598856 4.560845 46 H 5.817053 6.899469 8.476106 6.381079 4.040939 47 H 5.393142 7.007479 8.908419 7.555903 5.157702 48 H 6.714365 8.125950 9.937001 8.086122 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474769 5.983512 4.537927 0.000000 45 H 4.538609 7.176632 6.087116 1.772035 0.000000 46 H 3.518028 6.436383 6.083104 4.762110 4.410767 47 H 4.911945 6.909861 6.006492 4.907693 4.852656 48 H 3.563801 5.172620 4.574442 4.424438 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729770 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 3126.4903189633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4478633182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3652 1034. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1365 734. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 0.000001835 0.000001105 2 9 0.000000551 0.000001762 0.000001079 3 9 -0.000001315 -0.000000516 -0.000000785 4 8 -0.000000253 -0.000000601 -0.000000169 5 7 0.000001770 0.000000136 -0.000000088 6 7 0.000001982 -0.000001475 -0.000000273 7 7 0.000002155 -0.000001409 -0.000000449 8 7 -0.000000393 0.000000506 0.000000186 9 7 -0.000000318 -0.000003002 -0.000002174 10 6 0.000001716 -0.000001595 -0.000000386 11 6 0.000001623 -0.000000566 0.000000178 12 6 0.000000634 -0.000000023 0.000000491 13 6 -0.000000298 0.000000633 0.000000142 14 6 -0.000000504 0.000001147 0.000000887 15 6 -0.000001594 0.000001485 0.000000438 16 6 -0.000000090 0.000001115 0.000000705 17 6 0.000000149 0.000001237 0.000000768 18 6 -0.000000055 0.000000382 0.000000129 19 6 0.000000287 -0.000002818 -0.000001204 20 6 -0.000000060 -0.000000357 -0.000000160 21 6 0.000000466 -0.000000389 0.000000013 22 6 0.000000214 -0.000000987 -0.000000613 23 6 -0.000000250 -0.000001629 -0.000001324 24 6 -0.000000564 -0.000001663 -0.000001482 25 6 -0.000000380 -0.000001163 -0.000000775 26 6 -0.000000270 0.000000599 0.000000478 27 6 -0.000000624 -0.000000071 -0.000000294 28 6 -0.000001353 0.000000135 0.000000129 29 6 -0.000000704 0.000000836 0.000000152 30 6 -0.000000228 0.000001362 0.000000779 31 6 -0.000000308 0.000001379 0.000000964 32 1 0.000002236 -0.000002321 -0.000000948 33 1 0.000001695 0.000000037 0.000000465 34 1 -0.000000463 -0.000000256 -0.000000564 35 1 -0.000000351 0.000001774 0.000001081 36 1 0.000000426 0.000001411 0.000000982 37 1 0.000000877 0.000000075 0.000000332 38 1 0.000000766 -0.000001166 -0.000000441 39 1 -0.000000956 -0.000002286 -0.000001715 40 1 -0.000000902 -0.000000982 -0.000000813 41 1 -0.000001064 -0.000000527 -0.000000637 42 1 -0.000001018 0.000000874 0.000000329 43 1 -0.000000066 0.000001926 0.000001134 44 1 0.000001404 0.000000919 0.000000825 45 1 0.000001228 0.000000212 0.000000486 46 1 -0.000002020 0.000000784 0.000000025 47 1 -0.000001966 0.000001852 0.000000668 48 1 -0.000001882 0.000001389 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003002 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000359 RMS 0.000000096 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= 7.19D-11 DEPred=-2.69D-12 R=-2.68D+01 Trust test=-2.68D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00116 0.00286 0.00413 0.00640 0.00697 Eigenvalues --- 0.00913 0.01083 0.01128 0.01473 0.01626 Eigenvalues --- 0.01827 0.01922 0.01956 0.02019 0.02123 Eigenvalues --- 0.02133 0.02162 0.02170 0.02176 0.02206 Eigenvalues --- 0.02218 0.02229 0.02242 0.02244 0.02250 Eigenvalues --- 0.02263 0.02277 0.02308 0.02419 0.02471 Eigenvalues --- 0.02949 0.03067 0.03515 0.04288 0.04685 Eigenvalues --- 0.04876 0.05305 0.05335 0.05588 0.05660 Eigenvalues --- 0.06013 0.06338 0.06512 0.07182 0.07580 Eigenvalues --- 0.07986 0.08360 0.08897 0.10014 0.10110 Eigenvalues --- 0.13406 0.14083 0.15171 0.15501 0.15716 Eigenvalues --- 0.15961 0.15991 0.16003 0.16005 0.16013 Eigenvalues --- 0.16016 0.16043 0.16140 0.16438 0.17464 Eigenvalues --- 0.19048 0.19516 0.20084 0.21485 0.21937 Eigenvalues --- 0.22197 0.22413 0.22962 0.23291 0.23659 Eigenvalues --- 0.24035 0.24370 0.24906 0.24980 0.25231 Eigenvalues --- 0.25370 0.25611 0.25936 0.26300 0.27041 Eigenvalues --- 0.28547 0.28786 0.29560 0.29931 0.30495 Eigenvalues --- 0.31285 0.33059 0.33932 0.34368 0.34522 Eigenvalues --- 0.34650 0.34766 0.34836 0.35034 0.35156 Eigenvalues --- 0.35384 0.35502 0.35525 0.35544 0.35564 Eigenvalues --- 0.35598 0.35896 0.35977 0.36139 0.36426 Eigenvalues --- 0.37955 0.40186 0.40286 0.40788 0.42100 Eigenvalues --- 0.42695 0.43428 0.45039 0.45804 0.45991 Eigenvalues --- 0.46427 0.46786 0.47035 0.47353 0.47405 Eigenvalues --- 0.47854 0.47954 0.48546 0.50025 0.52215 Eigenvalues --- 0.53180 0.53635 0.54026 0.55626 0.59637 Eigenvalues --- 0.62722 0.66532 1.27633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.16091052D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.21891 0.21424 0.08748 0.29671 0.18266 Iteration 1 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.408936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.927264 6.676619 2 9 0 -2.008221 10.811957 2.835793 3 9 0 2.410648 9.471205 -0.001267 4 8 0 1.072975 8.393579 4.469783 5 7 0 1.117556 11.168662 5.085047 6 7 0 2.150455 10.905445 5.917296 7 7 0 2.702063 12.547919 4.464174 8 7 0 -0.511187 7.358211 6.486002 9 7 0 3.789598 4.282743 11.979354 10 6 0 3.071515 11.757076 5.506362 11 6 0 1.466664 12.143166 4.227423 12 6 0 -0.104994 10.395905 5.144849 13 6 0 -0.064651 9.168947 4.192747 14 6 0 -1.365123 8.318992 4.371653 15 6 0 -1.373244 7.103712 3.433127 16 6 0 -1.499125 7.858965 5.799889 17 6 0 -2.209184 7.235621 8.040158 18 6 0 -0.890798 7.007285 7.765124 19 6 0 2.997889 4.745102 11.268983 20 6 0 0.109870 6.429481 8.681378 21 6 0 -0.108309 6.399059 10.064160 22 6 0 0.832876 5.844380 10.916446 23 6 0 2.017659 5.316987 10.389952 24 6 0 2.251522 5.349752 9.010914 25 6 0 1.300900 5.903255 8.167525 26 6 0 0.061709 9.652645 2.750729 27 6 0 1.187196 9.326287 1.996231 28 6 0 1.312096 9.800867 0.700741 29 6 0 0.351367 10.601339 0.105451 30 6 0 -0.777133 10.933124 0.846804 31 6 0 -0.900392 10.457873 2.141108 32 1 0 4.041863 11.814074 5.978957 33 1 0 0.798853 12.522207 3.467293 34 1 0 0.906313 7.948042 5.319920 35 1 0 -2.219946 8.956323 4.135332 36 1 0 -2.757665 7.021947 8.945376 37 1 0 -1.011548 6.826233 10.485620 38 1 0 0.658287 5.826283 11.986005 39 1 0 3.170393 4.941394 8.606023 40 1 0 1.475847 5.925005 7.098394 41 1 0 1.960869 8.706611 2.429086 42 1 0 0.483675 10.955184 -0.909698 43 1 0 -1.560762 11.556273 0.432864 44 1 0 -0.945945 11.045300 4.899824 45 1 0 -0.211060 10.061042 6.177044 46 1 0 -0.493672 6.482369 3.614214 47 1 0 -2.269506 6.501838 3.599612 48 1 0 -1.364693 7.426077 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903358 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649584 4.244083 4.789670 0.000000 5 N 5.471318 3.867410 5.515800 2.842819 0.000000 6 N 5.991650 5.176774 6.095419 3.092851 1.352332 7 N 7.660129 5.277496 5.430585 4.462343 2.190548 8 N 2.553210 5.243424 7.422030 2.765266 4.374359 9 N 9.348975 12.643182 13.128478 8.981797 10.103819 10 C 7.267302 5.816262 5.999661 4.047440 2.083673 11 C 6.607555 3.972855 5.090413 3.777980 1.344267 12 C 4.096377 3.021111 5.802244 2.419222 1.447535 13 C 4.035571 2.884140 4.879367 1.404329 2.488508 14 C 2.848836 2.997885 5.891220 2.441212 3.846199 15 C 3.717748 3.809341 5.631867 2.953372 5.045468 16 C 1.733372 4.214879 7.179071 2.944604 4.279265 17 C 1.718070 6.317909 9.539664 4.986081 5.938744 18 C 2.539664 6.326331 8.791319 4.078907 5.341662 19 C 8.191770 11.531980 12.235173 7.952723 9.112565 20 C 3.986148 7.606791 9.483353 4.745817 6.033975 21 C 4.704414 8.679437 10.821093 6.055625 7.003101 22 C 6.078719 9.901798 11.612049 6.936535 7.901533 23 C 6.760750 10.171909 11.197741 6.738416 7.949485 24 C 6.292543 9.279720 9.911160 5.592470 7.110416 25 C 4.975523 7.966994 8.982815 4.463962 6.104080 26 C 5.264976 2.373995 3.622695 2.358612 2.976938 27 C 6.429324 3.622536 2.346878 2.646026 3.597219 28 C 7.599618 4.074954 1.344734 4.030300 4.596830 29 C 7.843139 3.614801 2.351431 4.943918 5.070038 30 C 6.923251 2.342293 3.608099 4.795640 4.648444 31 C 5.599401 1.354713 4.065252 3.684863 3.639246 32 H 8.067306 6.891098 6.626687 4.774064 3.125253 33 H 6.766860 3.347150 4.892587 4.257428 2.133256 34 H 4.128517 4.781987 5.735685 0.974172 3.236075 35 H 2.848598 2.275303 6.230486 3.357360 4.115255 36 H 2.454012 7.228613 10.618510 6.048645 6.864016 37 H 4.432423 8.683272 11.343814 6.556836 7.249549 38 H 6.777508 10.756096 12.651124 7.953400 8.739288 39 H 7.115038 9.725076 9.756119 5.781455 7.442465 40 H 4.914908 7.361439 7.990906 3.628464 5.628310 41 H 6.571788 4.511271 2.587184 2.247397 3.718468 42 H 8.877322 4.500973 2.596279 5.987313 6.031944 43 H 7.362412 2.555053 4.506449 5.765061 5.382048 44 H 4.131468 2.333046 6.145339 3.360446 2.075467 45 H 3.541331 3.867508 6.737417 2.709966 2.045605 46 H 4.208563 4.652432 5.517239 2.615168 5.169211 47 H 3.467428 4.385067 6.609638 3.938028 5.954658 48 H 4.613155 3.475263 4.914437 3.347493 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471088 6.430073 0.000000 9 N 9.126638 11.223806 7.624446 0.000000 10 C 1.320036 1.359443 5.757210 9.913674 0.000000 11 C 2.203451 1.321396 5.648794 11.281610 2.088133 12 C 2.437900 3.601951 3.345336 9.962383 3.474722 13 C 3.300938 4.375595 2.955873 9.968024 4.273118 14 C 4.630123 5.868082 2.474426 10.036911 5.726408 15 C 5.748106 6.878269 3.182446 10.375491 6.760769 16 C 4.755445 6.435869 1.302892 8.885143 6.014332 17 C 6.081167 8.070224 2.305129 7.760293 7.399288 18 C 5.278194 7.382652 1.379640 6.862140 6.585017 19 C 8.204177 10.357456 6.482196 1.159830 9.076398 20 C 5.642551 7.870169 2.463316 5.387535 6.872797 21 C 6.527328 8.778754 3.726325 4.831195 7.719661 22 C 7.234769 9.490159 4.871039 3.508659 8.321087 23 C 7.159130 9.373881 5.079615 2.595309 8.150756 24 C 6.359749 8.525810 4.247546 3.509391 7.349019 25 C 5.550421 7.734962 2.868462 4.832155 6.669640 26 C 3.994936 4.276678 4.420962 11.309311 4.591413 27 C 4.335477 4.331798 5.188051 11.483579 4.666949 28 C 5.397720 4.862276 6.539127 12.798235 5.478714 29 C 6.091531 5.321035 7.209253 13.882928 6.156686 30 C 5.855034 5.272355 6.682162 13.748319 6.099383 31 C 4.875201 4.768921 5.351401 12.526745 5.365530 32 H 2.099246 2.151316 6.390781 9.632723 1.080819 33 H 3.231604 2.148637 6.123370 12.218367 3.147733 34 H 3.263584 5.011576 1.927941 8.129934 4.385385 35 H 5.106356 6.101957 3.316545 10.930950 6.141946 36 H 6.952731 8.968065 3.347873 7.718479 8.260001 37 H 6.892591 9.098704 4.065748 5.634855 8.110341 38 H 8.053178 10.292491 5.827907 3.491085 9.109542 39 H 6.621135 8.673723 4.887691 3.492363 7.488071 40 H 5.162835 7.232269 2.525353 5.645728 6.252502 41 H 4.127763 4.409830 4.938402 10.682813 4.473087 42 H 7.027694 6.027980 8.283982 14.885505 6.964609 43 H 6.654000 5.950336 7.440821 14.657832 6.873042 44 H 3.262285 3.969336 4.037276 10.875537 4.124864 45 H 2.521356 4.195804 2.736937 9.113771 3.755216 46 H 5.644395 6.908404 3.002428 9.651960 6.641786 47 H 6.655785 7.875219 3.486590 10.576257 7.731736 48 H 6.075142 6.861187 4.184986 11.331896 6.939171 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345460 1.553561 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838842 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967953 2.521245 1.506466 2.487532 17 C 7.220305 4.774707 4.810337 3.917150 4.684115 18 C 6.667101 4.355006 4.256429 3.668952 4.359846 19 C 10.327612 8.891821 8.889471 8.909643 9.277419 20 C 7.370536 5.318432 5.261458 4.931489 5.495303 21 C 8.339233 6.338329 6.492125 6.137619 6.787282 22 C 9.209746 7.409947 7.554233 7.334114 7.902718 23 C 9.212876 7.603432 7.588081 7.528292 7.942798 24 C 8.345553 6.779623 6.570057 6.589329 6.879463 25 C 7.381624 5.594373 5.322437 5.229924 5.568363 26 C 3.218263 2.512376 1.526219 2.538084 3.003634 27 C 3.604321 3.567581 2.533092 3.629270 3.682440 28 C 4.236477 4.702372 3.806423 4.779021 4.685256 29 C 4.540019 5.064188 4.350954 5.133802 5.126510 30 C 4.234077 4.383328 3.849062 4.427637 4.659271 31 C 3.577132 3.107886 2.563009 3.125079 3.625369 32 H 3.131745 4.461319 5.201029 6.635852 7.615258 33 H 1.080481 2.855221 3.537834 4.813280 5.837744 34 H 4.371111 2.654322 1.924552 2.489224 3.077216 35 H 4.873965 2.750371 2.166518 1.092136 2.154568 36 H 8.144380 5.732736 5.869363 4.953832 5.684030 37 H 8.577665 6.487545 6.781238 6.303487 7.067212 38 H 10.037534 8.262292 8.510636 8.263544 8.883168 39 H 8.598858 7.242899 6.914820 7.064628 7.216586 40 H 6.848947 5.128776 4.619424 4.608405 4.789661 41 H 3.910008 3.807476 2.725250 3.871180 3.833236 42 H 5.363541 6.108753 5.433806 6.185485 6.094433 43 H 4.889625 5.066411 4.698339 5.102188 5.372340 44 H 2.734615 1.090390 2.190282 2.808456 4.227280 45 H 3.309233 1.090326 2.180528 2.761528 4.198280 46 H 6.021923 4.220151 2.781449 2.169406 1.092019 47 H 6.795417 4.715573 3.510935 2.171637 1.092362 48 H 5.800459 4.242459 2.824760 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613744 5.702314 0.000000 20 C 3.596564 2.537525 1.474691 4.227705 0.000000 21 C 4.716960 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435478 2.792227 24 C 5.538428 4.939308 3.764782 2.453883 2.420967 25 C 4.155796 3.756609 2.486834 3.720233 1.399825 26 C 3.866635 6.243157 5.748857 10.259911 6.750088 27 C 4.882332 7.241224 6.555605 10.499990 7.365005 28 C 6.138017 8.535041 7.909636 11.835979 8.746551 29 C 6.585709 8.991332 8.551655 12.881151 9.539877 30 C 5.874076 8.213807 7.955393 12.695047 9.080205 31 C 4.527636 6.847966 6.598198 11.452094 7.747496 32 H 6.810104 8.017878 7.115248 8.890705 7.194268 33 H 5.698028 7.609688 7.193096 11.233231 8.048769 34 H 2.454473 4.196851 3.177051 7.072827 3.773559 35 H 2.120030 4.267153 4.329062 9.790259 5.699079 36 H 3.489787 1.079773 2.208711 6.611322 2.939978 37 H 4.822898 2.753583 2.729187 4.584795 2.161083 38 H 6.859611 5.077237 4.648684 2.675222 3.403700 39 H 6.179888 5.875672 4.633388 2.675751 3.403951 40 H 3.778462 4.022945 2.686422 4.593757 2.150867 41 H 4.904323 7.144038 6.284347 9.742318 6.906712 42 H 7.650923 10.059153 9.629518 13.899880 10.611807 43 H 6.517579 8.772651 8.654721 13.586568 9.854592 44 H 3.356911 5.096186 4.951621 9.788387 6.059759 45 H 2.578856 3.930228 3.508486 8.030219 4.422999 46 H 2.771845 4.806178 4.202772 8.590960 5.103254 47 H 2.697498 4.501169 4.416764 9.468412 5.611685 48 H 3.440343 5.716551 5.412661 10.250088 6.538715 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006310 9.043036 8.998967 7.905699 6.703372 27 C 8.679774 9.582246 9.339096 8.133351 7.057970 28 C 10.062975 10.965585 10.699711 9.473854 8.422848 29 C 10.818797 11.821088 11.682118 10.511757 9.379267 30 C 10.293917 11.396715 11.420312 10.344055 9.121993 31 C 8.937345 10.064546 10.148260 9.122593 7.868160 32 H 7.952057 8.385323 8.109650 7.361083 6.873172 33 H 9.046244 10.004219 10.065977 9.180745 8.133557 34 H 5.092801 5.979288 5.819173 4.710004 3.527848 35 H 6.793351 8.061477 8.385842 7.534765 6.162480 36 H 2.942576 4.261897 5.272325 5.281334 4.281176 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240186 9.027736 8.652640 7.394149 6.420596 42 H 11.896818 12.887976 12.721025 11.531032 10.420452 43 H 11.021268 12.176236 12.283217 11.253326 9.998535 44 H 6.997111 8.149448 8.469831 7.717779 6.493597 45 H 5.341381 6.428994 6.724719 6.024233 4.851312 46 H 6.461985 7.449117 7.319531 6.159812 4.928336 47 H 6.817017 7.974527 8.117412 7.144871 5.828544 48 H 7.844304 8.946465 8.938412 7.825009 6.542898 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561911 5.495482 6.274089 7.041915 7.094913 33 H 3.048152 3.539596 3.914450 3.897687 3.446140 34 H 3.196837 3.609066 4.993439 5.876958 5.635021 35 H 2.758249 4.039955 4.998498 5.055460 4.099252 36 H 7.296787 8.316401 9.605173 10.031072 9.209054 37 H 8.304759 9.118907 10.487689 11.129101 10.479899 38 H 10.014353 10.598366 11.982569 12.807925 12.337830 39 H 8.132913 8.176167 9.463680 10.594415 10.568314 40 H 5.898921 6.138738 7.481917 8.487273 8.321030 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751993 3.992011 4.927439 4.986596 4.058085 45 H 3.461333 4.469248 5.690130 6.121478 5.430693 46 H 3.332372 3.678458 4.770907 5.476443 5.248631 47 H 4.010331 4.743114 5.667003 5.990330 5.425996 48 H 2.668836 3.205873 3.956874 4.271323 3.876162 31 32 33 34 35 31 C 0.000000 32 H 6.402675 0.000000 33 H 2.984572 4.162574 0.000000 34 H 4.434893 5.021177 4.936269 0.000000 35 H 2.823616 7.125725 4.719634 3.491901 0.000000 36 H 7.845580 8.831631 8.538798 5.237014 5.212243 37 H 9.101212 8.409847 9.218383 5.623265 6.806150 38 H 10.991047 9.131641 10.836217 7.000005 8.928295 39 H 9.423267 7.409094 9.460416 4.996446 8.072329 40 H 7.125173 6.520637 7.560838 2.753183 5.623834 41 H 3.366997 5.156399 4.121520 3.169296 4.522482 42 H 3.386794 7.800767 4.659716 6.930344 6.062783 43 H 2.135572 7.887650 3.963404 6.556608 4.571929 44 H 2.820932 5.160792 2.697725 3.633228 2.563464 45 H 4.113567 4.604315 3.797368 2.539282 3.069954 46 H 4.259119 7.388516 6.178337 2.649072 3.061377 47 H 4.433049 8.585716 6.758489 3.890603 2.512757 48 H 3.077187 7.833856 5.640303 3.743936 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726919 2.457520 0.000000 39 H 6.291719 4.957230 4.303253 0.000000 40 H 4.747341 4.297982 4.956501 2.472230 0.000000 41 H 8.219775 8.790838 10.066167 7.334464 5.456649 42 H 11.095005 12.212175 13.879311 11.572946 9.508766 43 H 9.718825 11.123526 13.085566 11.530004 9.239127 44 H 5.986333 7.000425 8.945706 8.242440 6.075870 45 H 4.835800 5.446889 7.241062 6.598860 4.560848 46 H 5.817052 6.899468 8.476104 6.381076 4.040936 47 H 5.393144 7.007482 8.908419 7.555901 5.157701 48 H 6.714366 8.125951 9.937001 8.086121 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474772 5.983518 4.537932 0.000000 45 H 4.538607 7.176633 6.087119 1.772036 0.000000 46 H 3.518033 6.436386 6.083105 4.762108 4.410767 47 H 4.911948 6.909861 6.006491 4.907689 4.852658 48 H 3.563803 5.172621 4.574443 4.424439 4.755956 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729768 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 3126.4898737071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474180653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000002 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3626 149. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3674 3574. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 0.000001810 0.000001207 2 9 0.000000444 0.000001844 0.000001212 3 9 -0.000001453 -0.000000487 -0.000000686 4 8 -0.000000439 -0.000000266 -0.000000334 5 7 0.000001285 -0.000000235 -0.000000115 6 7 0.000001824 -0.000001103 -0.000000041 7 7 0.000001963 -0.000001462 -0.000000370 8 7 -0.000000326 0.000000434 0.000000036 9 7 -0.000000068 -0.000003036 -0.000001954 10 6 0.000002091 -0.000001716 -0.000000534 11 6 0.000001959 -0.000000420 -0.000000035 12 6 0.000000936 0.000000105 0.000000425 13 6 -0.000000206 0.000000472 0.000000187 14 6 -0.000000622 0.000001153 0.000000638 15 6 -0.000001577 0.000001315 0.000000502 16 6 -0.000000081 0.000001078 0.000000679 17 6 0.000000159 0.000001189 0.000000791 18 6 0.000000005 0.000000435 0.000000161 19 6 -0.000000044 -0.000002607 -0.000001531 20 6 -0.000000074 -0.000000418 -0.000000226 21 6 0.000000444 -0.000000410 -0.000000234 22 6 0.000000410 -0.000001164 -0.000000557 23 6 -0.000000124 -0.000001755 -0.000001140 24 6 -0.000000531 -0.000001688 -0.000001270 25 6 -0.000000684 -0.000000952 -0.000000737 26 6 -0.000000313 0.000000592 0.000000336 27 6 -0.000000792 0.000000005 -0.000000278 28 6 -0.000001181 0.000000155 -0.000000122 29 6 -0.000000716 0.000000767 0.000000370 30 6 -0.000000263 0.000001386 0.000000691 31 6 -0.000000212 0.000001310 0.000000862 32 1 0.000002206 -0.000002365 -0.000000902 33 1 0.000001723 -0.000000066 0.000000478 34 1 -0.000000338 -0.000000444 -0.000000183 35 1 -0.000000217 0.000001778 0.000001033 36 1 0.000000374 0.000001359 0.000000979 37 1 0.000000860 0.000000039 0.000000242 38 1 0.000000848 -0.000001200 -0.000000554 39 1 -0.000001009 -0.000002169 -0.000001601 40 1 -0.000000983 -0.000000908 -0.000000849 41 1 -0.000001051 -0.000000574 -0.000000601 42 1 -0.000000945 0.000000870 0.000000308 43 1 -0.000000049 0.000001931 0.000001189 44 1 0.000001344 0.000000949 0.000000828 45 1 0.000001207 0.000000228 0.000000483 46 1 -0.000002008 0.000000798 -0.000000010 47 1 -0.000001978 0.000001887 0.000000712 48 1 -0.000001867 0.000001557 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003036 RMS 0.000001062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000319 RMS 0.000000093 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= 4.55D-12 DEPred=-6.41D-12 R=-7.10D-01 Trust test=-7.10D-01 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00014 0.00125 0.00323 0.00708 Eigenvalues --- 0.00900 0.00914 0.01126 0.01361 0.01624 Eigenvalues --- 0.01706 0.01864 0.01924 0.01967 0.02074 Eigenvalues --- 0.02136 0.02163 0.02175 0.02186 0.02208 Eigenvalues --- 0.02214 0.02224 0.02238 0.02242 0.02257 Eigenvalues --- 0.02279 0.02291 0.02324 0.02439 0.02583 Eigenvalues --- 0.02861 0.03071 0.03346 0.03738 0.04324 Eigenvalues --- 0.04952 0.05237 0.05435 0.05460 0.05750 Eigenvalues --- 0.05873 0.06400 0.06655 0.06956 0.07816 Eigenvalues --- 0.08386 0.08735 0.09531 0.10227 0.11830 Eigenvalues --- 0.12156 0.14476 0.14706 0.15622 0.15872 Eigenvalues --- 0.15970 0.15986 0.16001 0.16009 0.16016 Eigenvalues --- 0.16021 0.16042 0.16169 0.16579 0.17788 Eigenvalues --- 0.19296 0.20530 0.20946 0.21464 0.21763 Eigenvalues --- 0.22428 0.22763 0.23069 0.23400 0.23589 Eigenvalues --- 0.24343 0.24693 0.24750 0.24910 0.25041 Eigenvalues --- 0.25344 0.25713 0.25884 0.26898 0.27851 Eigenvalues --- 0.28802 0.29680 0.30116 0.30518 0.32221 Eigenvalues --- 0.32993 0.33160 0.33899 0.34433 0.34508 Eigenvalues --- 0.34630 0.34786 0.34890 0.35257 0.35313 Eigenvalues --- 0.35501 0.35526 0.35551 0.35601 0.35696 Eigenvalues --- 0.35783 0.35954 0.36131 0.36536 0.37127 Eigenvalues --- 0.37876 0.40900 0.41479 0.41909 0.42546 Eigenvalues --- 0.43001 0.43756 0.45235 0.45798 0.46256 Eigenvalues --- 0.46684 0.47047 0.47200 0.47614 0.47901 Eigenvalues --- 0.48207 0.48875 0.50401 0.52829 0.52934 Eigenvalues --- 0.53878 0.55206 0.58692 0.60179 0.63618 Eigenvalues --- 0.68165 0.87357 1.28496 Eigenvalue 1 is 5.42D-14 Eigenvector: D15 D16 D18 D19 D14 1 -0.27895 -0.27120 -0.26798 -0.26022 -0.23882 D17 D76 D75 D60 D62 1 -0.22785 0.22270 0.20131 0.16247 0.15045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.29706404D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.18908 0.29600 -0.00483 0.12064 0.39910 Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13517 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 -0.00001 -0.00001 -0.02231 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00001 0.00001 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.992004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927267 6.676621 2 9 0 -2.008204 10.811987 2.835799 3 9 0 2.410643 9.471169 -0.001264 4 8 0 1.072969 8.393565 4.469771 5 7 0 1.117556 11.168664 5.085046 6 7 0 2.150466 10.905455 5.917284 7 7 0 2.702046 12.547932 4.464153 8 7 0 -0.511190 7.358206 6.486001 9 7 0 3.789607 4.282767 11.979360 10 6 0 3.071514 11.757095 5.506341 11 6 0 1.466646 12.143172 4.227419 12 6 0 -0.104987 10.395896 5.144859 13 6 0 -0.064653 9.168942 4.192748 14 6 0 -1.365128 8.318992 4.371654 15 6 0 -1.373257 7.103713 3.433126 16 6 0 -1.499127 7.858965 5.799890 17 6 0 -2.209186 7.235616 8.040156 18 6 0 -0.890801 7.007276 7.765122 19 6 0 2.997895 4.745115 11.268986 20 6 0 0.109867 6.429471 8.681375 21 6 0 -0.108317 6.399042 10.064157 22 6 0 0.832870 5.844368 10.916443 23 6 0 2.017662 5.316991 10.389952 24 6 0 2.251530 5.349765 9.010915 25 6 0 1.300903 5.903259 8.167525 26 6 0 0.061710 9.652644 2.750734 27 6 0 1.187189 9.326267 1.996234 28 6 0 1.312098 9.800849 0.700746 29 6 0 0.351384 10.601340 0.105459 30 6 0 -0.777111 10.933143 0.846814 31 6 0 -0.900378 10.457891 2.141116 32 1 0 4.041866 11.814103 5.978928 33 1 0 0.798822 12.522208 3.467298 34 1 0 0.906312 7.948027 5.319907 35 1 0 -2.219948 8.956328 4.135337 36 1 0 -2.757668 7.021942 8.945374 37 1 0 -1.011562 6.826206 10.485615 38 1 0 0.658276 5.826264 11.986002 39 1 0 3.170407 4.941420 8.606027 40 1 0 1.475856 5.925018 7.098395 41 1 0 1.960851 8.706574 2.429087 42 1 0 0.483697 10.955185 -0.909689 43 1 0 -1.560729 11.556306 0.432874 44 1 0 -0.945944 11.045288 4.899849 45 1 0 -0.211038 10.061025 6.177054 46 1 0 -0.493688 6.482366 3.614212 47 1 0 -2.269521 6.501843 3.599612 48 1 0 -1.364705 7.426080 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903375 0.000000 3 F 8.727868 5.419680 0.000000 4 O 4.649584 4.244086 4.789651 0.000000 5 N 5.471318 3.867390 5.515806 2.842837 0.000000 6 N 5.991665 5.176758 6.095414 3.092876 1.352332 7 N 7.660129 5.277452 5.430593 4.462363 2.190548 8 N 2.553210 5.243437 7.422016 2.765269 4.374366 9 N 9.348977 12.643182 13.128458 8.981799 10.103811 10 C 7.267313 5.816233 5.999661 4.047468 2.083674 11 C 6.607548 3.972813 5.090431 3.777998 1.344268 12 C 4.096372 3.021114 5.802249 2.419225 1.447535 13 C 4.035568 2.884147 4.879362 1.404328 2.488514 14 C 2.848834 2.997903 5.891211 2.441210 3.846202 15 C 3.717746 3.809364 5.631854 2.953366 5.045474 16 C 1.733372 4.214894 7.179059 2.944604 4.279268 17 C 1.718070 6.317924 9.539651 4.986084 5.938750 18 C 2.539664 6.326345 8.791305 4.078912 5.341671 19 C 8.191772 11.531982 12.235153 7.952726 9.112561 20 C 3.986148 7.606802 9.483339 4.745823 6.033984 21 C 4.704412 8.679448 10.821082 6.055635 7.003114 22 C 6.078718 9.901806 11.612036 6.936543 7.901542 23 C 6.760751 10.171913 11.197723 6.738420 7.949484 24 C 6.292545 9.279724 9.911138 5.592469 7.110410 25 C 4.975526 7.967001 8.982795 4.463962 6.104079 26 C 5.264973 2.373996 3.622695 2.358604 2.976935 27 C 6.429314 3.622537 2.346878 2.646009 3.597226 28 C 7.599612 4.074955 1.344734 4.030283 4.596830 29 C 7.843140 3.614800 2.351431 4.943903 5.070026 30 C 6.923259 2.342292 3.608099 4.795631 4.648424 31 C 5.599408 1.354713 4.065252 3.684858 3.639228 32 H 8.067324 6.891070 6.626682 4.774094 3.125253 33 H 6.766840 3.347095 4.892620 4.257440 2.133256 34 H 4.128522 4.781995 5.735664 0.974172 3.236091 35 H 2.848595 2.275325 6.230482 3.357358 4.115253 36 H 2.454011 7.228627 10.618497 6.048649 6.864021 37 H 4.432418 8.683285 11.343806 6.556848 7.249567 38 H 6.777506 10.756104 12.651113 7.953410 8.739300 39 H 7.115042 9.725076 9.756091 5.781449 7.442450 40 H 4.914913 7.361444 7.990880 3.628457 5.628301 41 H 6.571771 4.511273 2.587184 2.247376 3.718488 42 H 8.877323 4.500973 2.596279 5.987298 6.031932 43 H 7.362426 2.555052 4.506448 5.765053 5.382024 44 H 4.131448 2.333052 6.145359 3.360448 2.075463 45 H 3.541335 3.867523 6.737414 2.709965 2.045606 46 H 4.208560 4.652452 5.517223 2.615163 5.169221 47 H 3.467426 4.385093 6.609625 3.938024 5.954663 48 H 4.613154 3.475286 4.914425 3.347486 5.237779 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471110 6.430086 0.000000 9 N 9.126640 11.223817 7.624446 0.000000 10 C 1.320036 1.359443 5.757233 9.913689 0.000000 11 C 2.203451 1.321396 5.648799 11.281610 2.088133 12 C 2.437900 3.601951 3.345328 9.962360 3.474722 13 C 3.300947 4.375598 2.955870 9.968017 4.273127 14 C 4.630136 5.868082 2.474426 10.036912 5.726418 15 C 5.748121 6.878272 3.182447 10.375501 6.760782 16 C 4.755461 6.435873 1.302893 8.885143 6.014346 17 C 6.081189 8.070235 2.305128 7.760294 7.399310 18 C 5.278220 7.382669 1.379640 6.862141 6.585045 19 C 8.204184 10.357471 6.482196 1.159830 9.076418 20 C 5.642577 7.870191 2.463316 5.387536 6.872829 21 C 6.527359 8.778783 3.726326 4.831194 7.719699 22 C 7.234795 9.490186 4.871039 3.508659 8.321123 23 C 7.159143 9.373899 5.079615 2.595309 8.150780 24 C 6.359753 8.525820 4.247546 3.509392 7.349034 25 C 5.550433 7.734975 2.868462 4.832156 6.669660 26 C 3.994931 4.276666 4.420959 11.309303 4.591406 27 C 4.335477 4.331806 5.188040 11.483565 4.666954 28 C 5.397711 4.862268 6.539117 12.798219 5.478703 29 C 6.091510 5.321001 7.209249 13.882913 6.156656 30 C 5.855010 5.272307 6.682164 13.748309 6.099345 31 C 4.875183 4.768882 5.351406 12.526738 5.365501 32 H 2.099246 2.151316 6.390810 9.632749 1.080819 33 H 3.231603 2.148638 6.123366 12.218362 3.147733 34 H 3.263611 5.011597 1.927945 8.129935 4.385415 35 H 5.106363 6.101948 3.316545 10.930948 6.141948 36 H 6.952753 8.968075 3.347873 7.718482 8.260023 37 H 6.892629 9.098737 4.065748 5.634854 8.110385 38 H 8.053207 10.292523 5.827908 3.491083 9.109582 39 H 6.621127 8.673724 4.887690 3.492365 7.488074 40 H 5.162835 7.232271 2.525352 5.645730 6.252510 41 H 4.127778 4.409863 4.938384 10.682797 4.473114 42 H 7.027670 6.027943 8.283978 14.885490 6.964575 43 H 6.653971 5.950277 7.440828 14.657825 6.872996 44 H 3.262281 3.969332 4.037260 10.875505 4.124860 45 H 2.521357 4.195806 2.736927 9.113736 3.755217 46 H 5.644414 6.908416 3.002428 9.651972 6.641807 47 H 6.655801 7.875221 3.486592 10.576271 7.731750 48 H 6.075153 6.861186 4.184987 11.331905 6.939180 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345463 1.553563 0.000000 14 C 4.760682 2.549378 1.563859 0.000000 15 C 5.838843 3.921352 2.560203 1.535514 0.000000 16 C 5.442693 2.967947 2.521242 1.506466 2.487533 17 C 7.220306 4.774701 4.810334 3.917148 4.684111 18 C 6.667108 4.355000 4.256427 3.668952 4.359845 19 C 10.327615 8.891801 8.889465 8.909644 9.277427 20 C 7.370546 5.318423 5.261457 4.931490 5.495305 21 C 8.339248 6.338323 6.492125 6.137619 6.787283 22 C 9.209759 7.409937 7.554232 7.334114 7.902720 23 C 9.212882 7.603415 7.588076 7.528293 7.942804 24 C 8.345553 6.779601 6.570049 6.589330 6.879473 25 C 7.381627 5.594356 5.322432 5.229926 5.568371 26 C 3.218256 2.512378 1.526217 2.538084 3.003637 27 C 3.604335 3.567585 2.533088 3.629262 3.682429 28 C 4.236482 4.702377 3.806419 4.779017 4.685250 29 C 4.540000 5.064191 4.350952 5.133804 5.126514 30 C 4.234041 4.383330 3.849062 4.427646 4.659285 31 C 3.577098 3.107887 2.563010 3.125089 3.625385 32 H 3.131745 4.461319 5.201039 6.635865 7.615276 33 H 1.080481 2.855220 3.537832 4.813269 5.837737 34 H 4.371127 2.654323 1.924551 2.489225 3.077214 35 H 4.873954 2.750373 2.166517 1.092136 2.154569 36 H 8.144380 5.732730 5.869360 4.953829 5.684027 37 H 8.577684 6.487544 6.781240 6.303486 7.067208 38 H 10.037550 8.262284 8.510636 8.263544 8.883169 39 H 8.598851 7.242871 6.914809 7.064629 7.216598 40 H 6.848943 5.128753 4.619414 4.608407 4.789672 41 H 3.910044 3.807481 2.725244 3.871165 3.833214 42 H 5.363523 6.108756 5.433803 6.185487 6.094436 43 H 4.889579 5.066413 4.698341 5.102200 5.372359 44 H 2.734612 1.090390 2.190283 2.808451 4.227279 45 H 3.309235 1.090326 2.180530 2.761534 4.198284 46 H 6.021931 4.220152 2.781451 2.169406 1.092019 47 H 6.795416 4.715574 3.510936 2.171637 1.092362 48 H 5.800459 4.242464 2.824761 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613746 5.702315 0.000000 20 C 3.596564 2.537525 1.474691 4.227706 0.000000 21 C 4.716959 3.034812 2.503556 3.719629 1.400220 22 C 5.972933 4.411655 3.775476 2.453564 2.420869 23 C 6.316495 5.202779 4.266843 1.435479 2.792227 24 C 5.538429 4.939311 3.764782 2.453884 2.420967 25 C 4.155797 3.756610 2.486835 3.720234 1.399825 26 C 3.866632 6.243154 5.748855 10.259904 6.750086 27 C 4.882322 7.241213 6.555595 10.499977 7.364995 28 C 6.138010 8.535033 7.909628 11.835964 8.746541 29 C 6.585708 8.991331 8.551652 12.881138 9.539872 30 C 5.874082 8.213813 7.955397 12.695040 9.080206 31 C 4.527642 6.847971 6.598202 11.452089 7.747499 32 H 6.810123 8.017908 7.115284 8.890735 7.194310 33 H 5.698016 7.609677 7.193093 11.233228 8.048769 34 H 2.454476 4.196857 3.177058 7.072828 3.773566 35 H 2.120029 4.267151 4.329062 9.790258 5.699079 36 H 3.489785 1.079772 2.208711 6.611325 2.939978 37 H 4.822896 2.753577 2.729185 4.584796 2.161083 38 H 6.859610 5.077235 4.648684 2.675222 3.403700 39 H 6.179889 5.875675 4.633388 2.675752 3.403951 40 H 3.778464 4.022948 2.686423 4.593757 2.150866 41 H 4.904304 7.144020 6.284330 9.742301 6.906696 42 H 7.650923 10.059152 9.629516 13.899867 10.611802 43 H 6.517590 8.772662 8.654729 13.586563 9.854598 44 H 3.356895 5.096166 4.951603 9.788358 6.059739 45 H 2.578856 3.930227 3.508479 8.030188 4.422984 46 H 2.771845 4.806173 4.202771 8.590970 5.103256 47 H 2.697500 4.501165 4.416764 9.468424 5.611687 48 H 3.440344 5.716548 5.412661 10.250096 6.538717 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006309 9.043034 8.998960 7.905691 6.703365 27 C 8.679767 9.582238 9.339083 8.133335 7.057956 28 C 10.062968 10.965577 10.699697 9.473837 8.422833 29 C 10.818794 11.821083 11.682107 10.511743 9.379257 30 C 10.293919 11.396715 11.420307 10.344048 9.121989 31 C 8.937348 10.064547 10.148257 9.122588 7.868158 32 H 7.952107 8.385371 8.109686 7.361108 6.873202 33 H 9.046248 10.004222 10.065975 9.180739 8.133554 34 H 5.092812 5.979297 5.819176 4.710001 3.527847 35 H 6.793350 8.061476 8.385841 7.534764 6.162480 36 H 2.942574 4.261896 5.272328 5.281338 4.281180 37 H 1.084411 2.133436 3.385717 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240173 9.027723 8.652623 7.394128 6.420574 42 H 11.896815 12.887970 12.721013 11.531017 10.420441 43 H 11.021274 12.176238 12.283214 11.253322 9.998535 44 H 6.997092 8.149427 8.469804 7.717751 6.493573 45 H 5.341371 6.428978 6.724692 6.024200 4.851284 46 H 6.461985 7.449120 7.319538 6.159823 4.928345 47 H 6.817016 7.974529 8.117421 7.144885 5.828555 48 H 7.844304 8.946468 8.938418 7.825017 6.542904 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825140 2.428871 1.384964 0.000000 30 C 2.442992 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378971 2.720555 2.394031 1.384297 32 H 5.561904 5.495485 6.274075 7.041881 7.094873 33 H 3.048146 3.539618 3.914468 3.897678 3.446104 34 H 3.196830 3.609050 4.993422 5.876946 5.635015 35 H 2.758250 4.039950 4.998498 5.055465 4.099263 36 H 7.296783 8.316390 9.605165 10.031071 9.209059 37 H 8.304760 9.118903 10.487685 11.129101 10.479904 38 H 10.014352 10.598360 11.982563 12.807921 12.337831 39 H 8.132901 8.176147 9.463658 10.594397 10.568303 40 H 5.898911 6.138718 7.481897 8.487259 8.321024 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908118 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377355 2.162253 1.083392 44 H 2.752003 3.992026 4.927458 4.986614 4.058100 45 H 3.461334 4.469246 5.690130 6.121480 5.430699 46 H 3.332375 3.678447 4.770899 5.476444 5.248641 47 H 4.010333 4.743104 5.666998 5.990336 5.426012 48 H 2.668841 3.205864 3.956870 4.271329 3.876178 31 32 33 34 35 31 C 0.000000 32 H 6.402646 0.000000 33 H 2.984534 4.162574 0.000000 34 H 4.434892 5.021210 4.936279 0.000000 35 H 2.823628 7.125729 4.719613 3.491902 0.000000 36 H 7.845584 8.831662 8.538785 5.237021 5.212240 37 H 9.101217 8.409903 9.218388 5.623278 6.806147 38 H 10.991049 9.131694 10.836223 7.000016 8.928293 39 H 9.423259 7.409106 9.460406 4.996438 8.072328 40 H 7.125169 6.520654 7.560829 2.753173 5.623835 41 H 3.366997 5.156426 4.121560 3.169273 4.522471 42 H 3.386794 7.800727 4.659708 6.930330 6.062789 43 H 2.135573 7.887601 3.963355 6.556605 4.571946 44 H 2.820943 5.160788 2.697721 3.633226 2.563459 45 H 4.113573 4.604316 3.797369 2.539278 3.069965 46 H 4.259132 7.388542 6.178338 2.649068 3.061378 47 H 4.433067 8.585735 6.758478 3.890601 2.512758 48 H 3.077205 7.833868 5.640296 3.743931 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.336566 0.000000 38 H 4.726917 2.457520 0.000000 39 H 6.291725 4.957230 4.303253 0.000000 40 H 4.747346 4.297982 4.956501 2.472230 0.000000 41 H 8.219757 8.790828 10.066157 7.334439 5.456621 42 H 11.095004 12.212175 13.879307 11.572927 9.508752 43 H 9.718836 11.123535 13.085570 11.529995 9.239124 44 H 5.986312 7.000410 8.945686 8.242409 6.075844 45 H 4.835798 5.446888 7.241049 6.598821 4.560815 46 H 5.817047 6.899464 8.476106 6.381091 4.040949 47 H 5.393140 7.007475 8.908420 7.555920 5.157718 48 H 6.714363 8.125948 9.937002 8.086132 5.700466 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474785 5.983538 4.537948 0.000000 45 H 4.538601 7.176636 6.087129 1.772036 0.000000 46 H 3.518008 6.436387 6.083121 4.762107 4.410766 47 H 4.911926 6.909867 6.006514 4.907684 4.852663 48 H 3.563784 5.172627 4.574464 4.424443 4.755962 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729768 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4898710885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474154164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000008 -0.000006 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 2416 618. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 2929 902. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000224 0.000001437 0.000001407 2 9 0.000000779 0.000001605 0.000001706 3 9 -0.000001152 -0.000000489 -0.000000870 4 8 0.000000136 -0.000000507 0.000001533 5 7 0.000001749 -0.000000828 0.000000129 6 7 0.000001474 -0.000000824 -0.000000286 7 7 0.000002058 -0.000000176 0.000000428 8 7 -0.000000578 0.000000271 -0.000000043 9 7 0.000000049 -0.000003449 -0.000001885 10 6 0.000002425 -0.000002527 -0.000000954 11 6 0.000001407 -0.000001720 -0.000000124 12 6 0.000000909 0.000000208 0.000000141 13 6 0.000000085 0.000001268 -0.000000200 14 6 -0.000000459 0.000001507 0.000000441 15 6 -0.000001883 0.000001678 0.000000655 16 6 -0.000000294 0.000000644 0.000000796 17 6 -0.000000186 0.000001359 0.000001104 18 6 0.000000061 0.000000687 -0.000000047 19 6 -0.000000411 -0.000001969 -0.000001762 20 6 -0.000000121 -0.000000090 -0.000000210 21 6 0.000000245 -0.000000452 -0.000000346 22 6 0.000000642 -0.000001067 -0.000000392 23 6 -0.000000056 -0.000002059 -0.000001019 24 6 -0.000000731 -0.000001922 -0.000001210 25 6 -0.000000372 -0.000000653 -0.000000856 26 6 -0.000000742 0.000001125 -0.000000206 27 6 -0.000000309 0.000000263 -0.000000884 28 6 -0.000001680 0.000000166 0.000000379 29 6 -0.000000693 0.000000865 0.000000032 30 6 -0.000000070 0.000001315 0.000000501 31 6 -0.000000596 0.000000746 0.000000677 32 1 0.000002291 -0.000002381 -0.000001001 33 1 0.000001898 0.000000084 0.000000226 34 1 -0.000000330 -0.000000555 0.000000028 35 1 -0.000000306 0.000001794 0.000000838 36 1 0.000000428 0.000001313 0.000000989 37 1 0.000001075 -0.000000004 0.000000299 38 1 0.000000882 -0.000001146 -0.000000601 39 1 -0.000001065 -0.000002290 -0.000001623 40 1 -0.000001077 -0.000001103 -0.000000807 41 1 -0.000001220 -0.000000196 -0.000000811 42 1 -0.000000963 0.000000884 0.000000367 43 1 -0.000000140 0.000001899 0.000001224 44 1 0.000000934 0.000000641 0.000000757 45 1 0.000001281 0.000000397 0.000000178 46 1 -0.000001834 0.000000720 -0.000000011 47 1 -0.000001947 0.000001945 0.000000722 48 1 -0.000001818 0.000001583 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003449 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002392 RMS 0.000000388 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= -7.28D-11 DEPred=-5.99D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00019 0.00079 0.00317 0.00466 Eigenvalues --- 0.00778 0.00913 0.00994 0.01306 0.01641 Eigenvalues --- 0.01751 0.01811 0.01930 0.01961 0.02073 Eigenvalues --- 0.02129 0.02160 0.02167 0.02173 0.02200 Eigenvalues --- 0.02208 0.02217 0.02234 0.02236 0.02244 Eigenvalues --- 0.02259 0.02290 0.02321 0.02413 0.02458 Eigenvalues --- 0.02876 0.03063 0.03078 0.04138 0.04341 Eigenvalues --- 0.04838 0.05104 0.05349 0.05486 0.05675 Eigenvalues --- 0.05888 0.06215 0.06560 0.06731 0.06925 Eigenvalues --- 0.08311 0.08484 0.08642 0.09119 0.10587 Eigenvalues --- 0.12336 0.14384 0.14839 0.15560 0.15636 Eigenvalues --- 0.15935 0.15974 0.15998 0.16003 0.16007 Eigenvalues --- 0.16025 0.16034 0.16136 0.16471 0.17997 Eigenvalues --- 0.18369 0.19508 0.19902 0.21239 0.21463 Eigenvalues --- 0.22083 0.22463 0.22692 0.23181 0.23456 Eigenvalues --- 0.23675 0.24426 0.24518 0.24899 0.24987 Eigenvalues --- 0.25176 0.25273 0.25741 0.26100 0.26304 Eigenvalues --- 0.28059 0.29092 0.29583 0.29951 0.30376 Eigenvalues --- 0.32412 0.32625 0.33286 0.33804 0.34402 Eigenvalues --- 0.34609 0.34639 0.34721 0.34865 0.35327 Eigenvalues --- 0.35401 0.35485 0.35500 0.35529 0.35573 Eigenvalues --- 0.35586 0.35932 0.36028 0.36158 0.36467 Eigenvalues --- 0.37413 0.39121 0.40763 0.41124 0.42492 Eigenvalues --- 0.42815 0.43473 0.44435 0.45641 0.45832 Eigenvalues --- 0.46568 0.46884 0.47076 0.47340 0.47425 Eigenvalues --- 0.47947 0.48036 0.48548 0.49908 0.52846 Eigenvalues --- 0.53155 0.53513 0.55620 0.56481 0.59849 Eigenvalues --- 0.62980 0.67923 1.27573 Eigenvalue 1 is 4.74D-09 Eigenvector: D16 D15 D13 D14 D2 1 0.30398 0.30140 0.26564 0.25508 -0.19079 D27 D73 D74 D10 D70 1 0.18930 0.16177 0.15552 -0.14810 0.14484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-7.72124876D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03357 -0.01169 0.27211 0.24610 0.45990 Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90090 0.00000 0.00000 0.00000 0.00001 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00001 0.00000 0.00001 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92665 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14200 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12768 0.00000 0.00000 0.00000 0.00001 3.12769 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11299 0.00000 0.00000 0.00000 0.00000 -3.11299 D5 1.26202 0.00000 0.00001 0.00000 0.00000 1.26202 D6 -0.85161 0.00000 0.00001 0.00000 0.00001 -0.85160 D7 -2.95251 0.00000 0.00001 0.00000 0.00000 -2.95250 D8 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D9 3.08652 0.00000 0.00000 0.00000 0.00000 3.08652 D10 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D11 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D12 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08116 D13 0.06779 0.00000 0.00000 0.00000 0.00000 0.06779 D14 -1.58406 0.00000 0.00001 0.00000 0.00000 -1.58405 D15 2.55746 0.00000 0.00001 0.00000 0.00000 2.55746 D16 0.51365 0.00000 0.00001 0.00000 0.00000 0.51365 D17 1.48425 0.00000 0.00001 0.00000 0.00001 1.48426 D18 -0.65742 0.00000 0.00001 0.00000 0.00000 -0.65741 D19 -2.70123 0.00000 0.00000 0.00000 0.00000 -2.70122 D20 -0.00263 0.00000 0.00001 0.00000 0.00000 -0.00263 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00091 0.00000 -0.00001 0.00000 -0.00001 -0.00091 D23 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D24 0.00421 0.00000 0.00001 0.00000 0.00000 0.00422 D25 3.13811 0.00000 0.00000 0.00000 0.00000 3.13812 D26 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D27 -3.13589 0.00000 0.00000 0.00000 -0.00001 -3.13590 D28 0.01512 0.00000 0.00000 0.00000 0.00000 0.01512 D29 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.95122 0.00000 -0.00002 0.00000 -0.00002 0.95119 D31 3.07347 0.00000 -0.00002 0.00000 -0.00002 3.07345 D32 -1.09343 0.00000 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-0.00001 2.04323 D51 -1.06630 0.00000 -0.00001 0.00000 -0.00001 -1.06631 D52 -2.13120 0.00000 -0.00001 0.00000 -0.00001 -2.13121 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04243 D54 1.00678 0.00000 0.00000 0.00000 0.00000 1.00678 D55 3.10333 0.00000 0.00000 0.00000 0.00000 3.10332 D56 -1.08921 0.00000 0.00000 0.00000 0.00000 -1.08921 D57 -1.13180 0.00000 0.00000 0.00000 0.00000 -1.13180 D58 0.96475 0.00000 0.00000 0.00000 0.00000 0.96475 D59 3.05540 0.00000 0.00000 0.00000 0.00000 3.05539 D60 3.08474 0.00000 0.00000 0.00000 0.00000 3.08473 D61 -1.10190 0.00000 0.00000 0.00000 0.00000 -1.10190 D62 0.98874 0.00000 0.00000 0.00000 0.00000 0.98874 D63 2.36959 0.00000 0.00000 0.00000 0.00000 2.36959 D64 -0.78748 0.00000 0.00000 0.00000 0.00000 -0.78748 D65 -1.76474 0.00000 0.00000 0.00000 0.00000 -1.76474 D66 1.36138 0.00000 0.00000 0.00000 0.00000 1.36138 D67 0.30957 0.00000 0.00000 0.00000 -0.00001 0.30956 D68 -2.84750 0.00000 0.00000 0.00000 0.00000 -2.84750 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13768 0.00000 0.00001 0.00000 0.00001 3.13768 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83205 0.00000 0.00000 -0.00001 -0.00001 2.83204 D74 -0.30737 0.00000 -0.00001 0.00000 -0.00001 -0.30739 D75 -0.32078 0.00000 -0.00001 0.00000 -0.00001 -0.32079 D76 2.82298 0.00000 -0.00001 0.00000 -0.00002 2.82297 D77 3.13246 0.00000 0.00000 0.00000 0.00000 3.13246 D78 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13610 0.00000 0.00001 0.00000 0.00001 -3.13610 D82 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13919 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11593 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02231 0.00000 0.00001 0.00000 0.00001 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 -0.00001 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.051711D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.927265 6.676620 2 9 0 -2.008223 10.811954 2.835786 3 9 0 2.410651 9.471202 -0.001265 4 8 0 1.072973 8.393579 4.469785 5 7 0 1.117554 11.168658 5.085055 6 7 0 2.150446 10.905440 5.917313 7 7 0 2.702071 12.547908 4.464189 8 7 0 -0.511190 7.358210 6.486000 9 7 0 3.789612 4.282758 11.979345 10 6 0 3.071512 11.757068 5.506384 11 6 0 1.466671 12.143160 4.227431 12 6 0 -0.104999 10.395905 5.144848 13 6 0 -0.064654 9.168947 4.192746 14 6 0 -1.365126 8.318992 4.371652 15 6 0 -1.373250 7.103713 3.433125 16 6 0 -1.499128 7.858964 5.799888 17 6 0 -2.209185 7.235623 8.040158 18 6 0 -0.890800 7.007285 7.765122 19 6 0 2.997899 4.745113 11.268975 20 6 0 0.109869 6.429481 8.681374 21 6 0 -0.108305 6.399065 10.064158 22 6 0 0.832883 5.844388 10.916441 23 6 0 2.017664 5.316993 10.389945 24 6 0 2.251522 5.349753 9.010906 25 6 0 1.300897 5.903253 8.167519 26 6 0 0.061709 9.652645 2.750729 27 6 0 1.187197 9.326286 1.996232 28 6 0 1.312098 9.800865 0.700742 29 6 0 0.351371 10.601337 0.105450 30 6 0 -0.777130 10.933122 0.846801 31 6 0 -0.900392 10.457872 2.141104 32 1 0 4.041856 11.814065 5.978986 33 1 0 0.798867 12.522201 3.467296 34 1 0 0.906310 7.948043 5.319921 35 1 0 -2.219949 8.956323 4.135332 36 1 0 -2.757665 7.021950 8.945378 37 1 0 -1.011542 6.826241 10.485620 38 1 0 0.658298 5.826296 11.986002 39 1 0 3.170391 4.941393 8.606013 40 1 0 1.475840 5.925000 7.098387 41 1 0 1.960869 8.706610 2.429088 42 1 0 0.483680 10.955182 -0.909699 43 1 0 -1.560760 11.556270 0.432858 44 1 0 -0.945947 11.045302 4.899818 45 1 0 -0.211072 10.061042 6.177042 46 1 0 -0.493678 6.482369 3.614212 47 1 0 -2.269512 6.501839 3.599611 48 1 0 -1.364699 7.426078 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649583 4.244085 4.789670 0.000000 5 N 5.471314 3.867419 5.515805 2.842817 0.000000 6 N 5.991639 5.176782 6.095433 3.092852 1.352332 7 N 7.660125 5.277509 5.430592 4.462336 2.190548 8 N 2.553210 5.243427 7.422028 2.765264 4.374354 9 N 9.348975 12.643178 13.128461 8.981786 10.103799 10 C 7.267292 5.816274 5.999676 4.047438 2.083674 11 C 6.607555 3.972867 5.090415 3.777974 1.344267 12 C 4.096376 3.021113 5.802245 2.419222 1.447535 13 C 4.035572 2.884142 4.879367 1.404329 2.488509 14 C 2.848837 2.997885 5.891221 2.441213 3.846198 15 C 3.717749 3.809339 5.631869 2.953375 5.045469 16 C 1.733372 4.214881 7.179071 2.944604 4.279263 17 C 1.718069 6.317912 9.539664 4.986079 5.938737 18 C 2.539663 6.326334 8.791316 4.078905 5.341655 19 C 8.191770 11.531977 12.235158 7.952713 9.112547 20 C 3.986147 7.606792 9.483348 4.745812 6.033966 21 C 4.704413 8.679437 10.821086 6.055619 7.003087 22 C 6.078719 9.901797 11.612038 6.936527 7.901517 23 C 6.760749 10.171907 11.197729 6.738407 7.949469 24 C 6.292541 9.279718 9.911149 5.592463 7.110404 25 C 4.975521 7.966994 8.982808 4.463957 6.104072 26 C 5.264978 2.373995 3.622695 2.358613 2.976942 27 C 6.429325 3.622536 2.346878 2.646025 3.597223 28 C 7.599620 4.074954 1.344734 4.030299 4.596836 29 C 7.843142 3.614801 2.351431 4.943918 5.070045 30 C 6.923255 2.342293 3.608099 4.795641 4.648452 31 C 5.599404 1.354713 4.065252 3.684864 3.639254 32 H 8.067294 6.891110 6.626706 4.774063 3.125253 33 H 6.766864 3.347164 4.892582 4.257422 2.133256 34 H 4.128516 4.781989 5.735684 0.974172 3.236070 35 H 2.848597 2.275305 6.230489 3.357361 4.115255 36 H 2.454012 7.228617 10.618509 6.048643 6.864008 37 H 4.432424 8.683273 11.343807 6.556830 7.249534 38 H 6.777508 10.756095 12.651113 7.953391 8.739270 39 H 7.115036 9.725073 9.756106 5.781448 7.442454 40 H 4.914906 7.361439 7.990899 3.628462 5.628306 41 H 6.571788 4.511271 2.587184 2.247396 3.718470 42 H 8.877325 4.500973 2.596279 5.987313 6.031951 43 H 7.362416 2.555052 4.506449 5.765061 5.382057 44 H 4.131473 2.333047 6.145335 3.360446 2.075467 45 H 3.541323 3.867507 6.737420 2.709969 2.045605 46 H 4.208564 4.652429 5.517238 2.615172 5.169212 47 H 3.467429 4.385065 6.609641 3.938031 5.954659 48 H 4.613156 3.475259 4.914441 3.347497 5.237778 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471080 6.430065 0.000000 9 N 9.126611 11.223770 7.624443 0.000000 10 C 1.320036 1.359443 5.757200 9.913637 0.000000 11 C 2.203451 1.321396 5.648789 11.281584 2.088133 12 C 2.437900 3.601951 3.345336 9.962374 3.474722 13 C 3.300940 4.375594 2.955872 9.968015 4.273119 14 C 4.630122 5.868082 2.474425 10.036907 5.726407 15 C 5.748109 6.878270 3.182446 10.375490 6.760771 16 C 4.755438 6.435865 1.302892 8.885140 6.014325 17 C 6.081152 8.070215 2.305129 7.760294 7.399273 18 C 5.278181 7.382641 1.379639 6.862140 6.585002 19 C 8.204151 10.357424 6.482193 1.159830 9.076364 20 C 5.642535 7.870153 2.463314 5.387535 6.872778 21 C 6.527304 8.778732 3.726323 4.831196 7.719633 22 C 7.234743 9.490132 4.871036 3.508661 8.321056 23 C 7.159107 9.373854 5.079612 2.595309 8.150726 24 C 6.359732 8.525788 4.247543 3.509391 7.348996 25 C 5.550409 7.734946 2.868460 4.832155 6.669623 26 C 3.994943 4.276682 4.420961 11.309301 4.591421 27 C 4.335487 4.331802 5.188050 11.483565 4.666959 28 C 5.397733 4.862284 6.539125 12.798221 5.478727 29 C 6.091543 5.321047 7.209252 13.882915 6.156701 30 C 5.855046 5.272369 6.682162 13.748309 6.099397 31 C 4.875210 4.768933 5.351402 12.526737 5.365542 32 H 2.099246 2.151316 6.390770 9.632679 1.080819 33 H 3.231604 2.148637 6.123368 12.218345 3.147732 34 H 3.263580 5.011567 1.927939 8.129924 4.385378 35 H 5.106355 6.101960 3.316544 10.930945 6.141947 36 H 6.952714 8.968054 3.347874 7.718482 8.259983 37 H 6.892565 9.098682 4.065747 5.634856 8.110313 38 H 8.053149 10.292461 5.827905 3.491086 9.109507 39 H 6.621122 8.673702 4.887688 3.492363 7.488051 40 H 5.162830 7.232258 2.525351 5.645728 6.252493 41 H 4.127772 4.409829 4.938400 10.682797 4.473094 42 H 7.027707 6.027994 8.283981 14.885492 6.964626 43 H 6.654011 5.950353 7.440822 14.657824 6.873057 44 H 3.262285 3.969336 4.037281 10.875533 4.124864 45 H 2.521356 4.195804 2.736938 9.113768 3.755216 46 H 5.644397 6.908403 3.002428 9.651959 6.641787 47 H 6.655785 7.875220 3.486590 10.576258 7.731736 48 H 6.075148 6.861192 4.184986 11.331894 6.939178 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345460 1.553561 0.000000 14 C 4.760686 2.549377 1.563860 0.000000 15 C 5.838844 3.921350 2.560203 1.535514 0.000000 16 C 5.442694 2.967953 2.521245 1.506466 2.487532 17 C 7.220300 4.774705 4.810337 3.917150 4.684116 18 C 6.667094 4.355005 4.256428 3.668952 4.359846 19 C 10.327589 8.891814 8.889463 8.909640 9.277418 20 C 7.370525 5.318431 5.261456 4.931488 5.495303 21 C 8.339218 6.338324 6.492121 6.137617 6.787283 22 C 9.209727 7.409941 7.554227 7.334111 7.902717 23 C 9.212857 7.603427 7.588075 7.528289 7.942797 24 C 8.345537 6.779620 6.570052 6.589325 6.879461 25 C 7.381613 5.594373 5.322434 5.229922 5.568361 26 C 3.218266 2.512376 1.526219 2.538086 3.003636 27 C 3.604322 3.567581 2.533093 3.629271 3.682442 28 C 4.236481 4.702373 3.806423 4.779022 4.685258 29 C 4.540027 5.064189 4.350955 5.133804 5.126512 30 C 4.234088 4.383329 3.849063 4.427639 4.659271 31 C 3.577142 3.107887 2.563009 3.125080 3.625368 32 H 3.131745 4.461319 5.201031 6.635851 7.615261 33 H 1.080481 2.855221 3.537833 4.813283 5.837746 34 H 4.371104 2.654322 1.924552 2.489225 3.077220 35 H 4.873970 2.750370 2.166519 1.092136 2.154568 36 H 8.144374 5.732734 5.869362 4.953832 5.684032 37 H 8.577650 6.487539 6.781233 6.303486 7.067213 38 H 10.037513 8.262284 8.510630 8.263541 8.883169 39 H 8.598842 7.242896 6.914814 7.064624 7.216583 40 H 6.848941 5.128778 4.619423 4.608403 4.789658 41 H 3.910006 3.807476 2.725250 3.871181 3.833238 42 H 5.363550 6.108753 5.433806 6.185487 6.094434 43 H 4.889638 5.066412 4.698340 5.102189 5.372339 44 H 2.734615 1.090390 2.190282 2.808458 4.227281 45 H 3.309233 1.090326 2.180528 2.761524 4.198278 46 H 6.021923 4.220152 2.781450 2.169406 1.092019 47 H 6.795419 4.715573 3.510936 2.171637 1.092362 48 H 5.800464 4.242460 2.824762 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735001 6.613745 5.702314 0.000000 20 C 3.596562 2.537525 1.474691 4.227705 0.000000 21 C 4.716958 3.034815 2.503556 3.719630 1.400220 22 C 5.972932 4.411657 3.775476 2.453565 2.420869 23 C 6.316493 5.202778 4.266842 1.435479 2.792226 24 C 5.538426 4.939308 3.764781 2.453884 2.420967 25 C 4.155794 3.756608 2.486834 3.720234 1.399825 26 C 3.866636 6.243158 5.748856 10.259903 6.750086 27 C 4.882332 7.241224 6.555603 10.499979 7.365001 28 C 6.138017 8.535041 7.909634 11.835966 8.746546 29 C 6.585711 8.991334 8.551654 12.881140 9.539874 30 C 5.874078 8.213810 7.955394 12.695039 9.080203 31 C 4.527637 6.847968 6.598198 11.452088 7.747495 32 H 6.810096 8.017860 7.115231 8.890664 7.194245 33 H 5.698030 7.609689 7.193093 11.233211 8.048762 34 H 2.454472 4.196849 3.177048 7.072818 3.773554 35 H 2.120029 4.267153 4.329061 9.790255 5.699077 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822898 2.753584 2.729187 4.584796 2.161084 38 H 6.859609 5.077238 4.648684 2.675223 3.403700 39 H 6.179885 5.875672 4.633387 2.675752 3.403951 40 H 3.778460 4.022944 2.686422 4.593757 2.150867 41 H 4.904322 7.144036 6.284344 9.742304 6.906706 42 H 7.650925 10.059154 9.629518 13.899869 10.611804 43 H 6.517582 8.772654 8.654722 13.586562 9.854592 44 H 3.356916 5.096191 4.951626 9.788384 6.059762 45 H 2.578853 3.930223 3.508485 8.030217 4.422999 46 H 2.771845 4.806179 4.202773 8.590959 5.103254 47 H 2.697498 4.501170 4.416764 9.468413 5.611685 48 H 3.440344 5.716552 5.412661 10.250087 6.538715 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399112 0.000000 25 C 2.414316 2.789100 2.407621 1.386129 0.000000 26 C 8.006306 9.043030 8.998959 7.905692 6.703368 27 C 8.679768 9.582238 9.339086 8.133342 7.057964 28 C 10.062969 10.965576 10.699700 9.473844 8.422841 29 C 10.818792 11.821081 11.682109 10.511749 9.379262 30 C 10.293914 11.396711 11.420306 10.344049 9.121989 31 C 8.937342 10.064542 10.148254 9.122588 7.868157 32 H 7.952024 8.385285 8.109615 7.361056 6.873153 33 H 9.046234 10.004205 10.065961 9.180731 8.133548 34 H 5.092795 5.979280 5.819165 4.709997 3.527843 35 H 6.793349 8.061474 8.385838 7.534761 6.162477 36 H 2.942577 4.261898 5.272326 5.281334 4.281176 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408322 3.872941 39 H 3.873092 3.408434 2.156912 1.083982 2.147664 40 H 3.395593 3.872652 3.390812 2.142503 1.083569 41 H 8.240178 9.027726 8.652628 7.394139 6.420588 42 H 11.896814 12.887969 12.721016 11.531023 10.420447 43 H 11.021267 12.176232 12.283211 11.253321 9.998532 44 H 6.997112 8.149448 8.469830 7.717780 6.493600 45 H 5.341377 6.428991 6.724718 6.024235 4.851316 46 H 6.461985 7.449117 7.319529 6.159809 4.928334 47 H 6.817018 7.974528 8.117412 7.144869 5.828542 48 H 7.844304 8.946465 8.938410 7.825006 6.542896 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561920 5.495494 6.274106 7.041933 7.094929 33 H 3.048152 3.539591 3.914447 3.897689 3.446149 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758252 4.039958 4.998502 5.055464 4.099256 36 H 7.296787 8.316401 9.605173 10.031074 9.209057 37 H 8.304755 9.118902 10.487684 11.129097 10.479897 38 H 10.014347 10.598357 11.982560 12.807918 12.337825 39 H 8.132906 8.176157 9.463669 10.594405 10.568307 40 H 5.898918 6.138733 7.481911 8.487269 8.321027 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751990 3.992008 4.927436 4.986592 4.058082 45 H 3.461333 4.469250 5.690132 6.121478 5.430692 46 H 3.332372 3.678459 4.770906 5.476442 5.248629 47 H 4.010333 4.743117 5.667005 5.990332 5.425996 48 H 2.668839 3.205877 3.956878 4.271325 3.876161 31 32 33 34 35 31 C 0.000000 32 H 6.402688 0.000000 33 H 2.984581 4.162574 0.000000 34 H 4.434894 5.021170 4.936263 0.000000 35 H 2.823619 7.125725 4.719641 3.491901 0.000000 36 H 7.845582 8.831610 8.538798 5.237012 5.212243 37 H 9.101210 8.409813 9.218373 5.623258 6.806148 38 H 10.991043 9.131598 10.836202 6.999997 8.928292 39 H 9.423261 7.409071 9.460401 4.996440 8.072325 40 H 7.125171 6.520627 7.560832 2.753182 5.623831 41 H 3.366997 5.156409 4.121512 3.169295 4.522484 42 H 3.386794 7.800787 4.659719 6.930344 6.062787 43 H 2.135572 7.887667 3.963417 6.556609 4.571932 44 H 2.820930 5.160792 2.697726 3.633229 2.563465 45 H 4.113566 4.604315 3.797368 2.539285 3.069946 46 H 4.259117 7.388518 6.178336 2.649077 3.061377 47 H 4.433049 8.585717 6.758493 3.890606 2.512757 48 H 3.077186 7.833864 5.640307 3.743940 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291719 4.957231 4.303254 0.000000 40 H 4.747340 4.297982 4.956501 2.472230 0.000000 41 H 8.219773 8.790831 10.066156 7.334453 5.456643 42 H 11.095007 12.212171 13.879304 11.572936 9.508762 43 H 9.718828 11.123525 13.085563 11.529998 9.239124 44 H 5.986338 7.000426 8.945705 8.242441 6.075875 45 H 4.835794 5.446883 7.241057 6.598864 4.560855 46 H 5.817054 6.899469 8.476105 6.381073 4.040933 47 H 5.393146 7.007484 8.908422 7.555898 5.157697 48 H 6.714368 8.125952 9.937001 8.086118 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474769 5.983514 4.537930 0.000000 45 H 4.538609 7.176633 6.087118 1.772035 0.000000 46 H 3.518034 6.436385 6.083103 4.762109 4.410767 47 H 4.911951 6.909863 6.006491 4.907690 4.852654 48 H 3.563808 5.172623 4.574441 4.424438 4.755954 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729770 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4900645023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4476088714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000015 0.000005 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3667 3559. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3675 3514. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000203 0.000001943 0.000001101 2 9 0.000000443 0.000001875 0.000001330 3 9 -0.000001558 -0.000000498 -0.000000633 4 8 -0.000000683 -0.000000167 -0.000000410 5 7 0.000001158 -0.000000286 0.000000237 6 7 0.000001878 -0.000001340 -0.000000389 7 7 0.000001825 -0.000001135 0.000000116 8 7 -0.000000434 0.000000382 0.000000081 9 7 0.000000046 -0.000003128 -0.000001781 10 6 0.000002116 -0.000001743 -0.000000803 11 6 0.000002169 -0.000000504 -0.000000323 12 6 0.000000897 0.000000192 0.000000498 13 6 -0.000000042 0.000000417 0.000000156 14 6 -0.000000675 0.000001157 0.000000629 15 6 -0.000001474 0.000001407 0.000000501 16 6 -0.000000344 0.000001234 0.000000433 17 6 0.000000187 0.000001126 0.000000659 18 6 0.000000043 0.000000374 0.000000414 19 6 -0.000000495 -0.000002418 -0.000001932 20 6 0.000000067 -0.000000336 -0.000000231 21 6 0.000000447 -0.000000549 -0.000000285 22 6 0.000000841 -0.000001374 -0.000000623 23 6 -0.000000028 -0.000001774 -0.000001013 24 6 -0.000000510 -0.000001731 -0.000000790 25 6 -0.000000736 -0.000000834 -0.000000738 26 6 -0.000000598 0.000000497 0.000000235 27 6 -0.000000946 -0.000000002 -0.000000198 28 6 -0.000000916 0.000000143 -0.000000277 29 6 -0.000000816 0.000000700 0.000000360 30 6 -0.000000290 0.000001439 0.000000861 31 6 0.000000080 0.000001307 0.000000865 32 1 0.000002188 -0.000002395 -0.000000940 33 1 0.000001624 -0.000000055 0.000000444 34 1 -0.000000363 -0.000000447 -0.000000234 35 1 -0.000000151 0.000001816 0.000000968 36 1 0.000000383 0.000001346 0.000000935 37 1 0.000000849 0.000000034 0.000000201 38 1 0.000000880 -0.000001250 -0.000000620 39 1 -0.000001062 -0.000002123 -0.000001541 40 1 -0.000001037 -0.000000887 -0.000000829 41 1 -0.000001028 -0.000000628 -0.000000618 42 1 -0.000000911 0.000000872 0.000000287 43 1 -0.000000011 0.000001962 0.000001216 44 1 0.000001344 0.000000938 0.000000870 45 1 0.000001262 0.000000223 0.000000523 46 1 -0.000001978 0.000000748 -0.000000026 47 1 -0.000001991 0.000001894 0.000000724 48 1 -0.000001855 0.000001582 0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000563 RMS 0.000000148 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= 7.73D-12 DEPred=-1.05D-10 R=-7.35D-02 Trust test=-7.35D-02 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00034 0.00297 0.00631 0.00825 Eigenvalues --- 0.00880 0.00989 0.01080 0.01468 0.01711 Eigenvalues --- 0.01802 0.01911 0.01989 0.02012 0.02094 Eigenvalues --- 0.02140 0.02167 0.02173 0.02187 0.02206 Eigenvalues --- 0.02208 0.02224 0.02228 0.02243 0.02258 Eigenvalues --- 0.02278 0.02296 0.02348 0.02426 0.02481 Eigenvalues --- 0.02670 0.03286 0.03603 0.04162 0.04548 Eigenvalues --- 0.04872 0.05181 0.05319 0.05417 0.05660 Eigenvalues --- 0.05779 0.06180 0.06574 0.06867 0.07722 Eigenvalues --- 0.08442 0.08979 0.09075 0.09611 0.10992 Eigenvalues --- 0.13332 0.14328 0.14432 0.15346 0.15714 Eigenvalues --- 0.15930 0.15994 0.16000 0.16004 0.16019 Eigenvalues --- 0.16022 0.16047 0.16106 0.16439 0.16782 Eigenvalues --- 0.19568 0.20158 0.20932 0.21451 0.21888 Eigenvalues --- 0.22115 0.22415 0.22734 0.23426 0.23538 Eigenvalues --- 0.24011 0.24406 0.24658 0.24986 0.25053 Eigenvalues --- 0.25274 0.25785 0.26099 0.26276 0.26940 Eigenvalues --- 0.27915 0.29015 0.29559 0.29949 0.30044 Eigenvalues --- 0.32070 0.33081 0.33811 0.34150 0.34426 Eigenvalues --- 0.34575 0.34668 0.34823 0.34880 0.35270 Eigenvalues --- 0.35376 0.35432 0.35503 0.35536 0.35565 Eigenvalues --- 0.35599 0.35903 0.36050 0.36114 0.36516 Eigenvalues --- 0.37281 0.40138 0.40303 0.40733 0.42115 Eigenvalues --- 0.42673 0.43360 0.45496 0.45617 0.46128 Eigenvalues --- 0.46697 0.46977 0.47168 0.47502 0.47563 Eigenvalues --- 0.47941 0.48144 0.50040 0.50412 0.52863 Eigenvalues --- 0.53139 0.53502 0.55271 0.56759 0.59886 Eigenvalues --- 0.63080 0.67269 1.26867 Eigenvalue 1 is 5.10D-09 Eigenvector: D16 D15 D13 D14 D27 1 0.30346 0.29267 0.26076 0.22784 0.20402 D2 D76 D12 D70 D32 1 -0.19532 -0.18840 0.18647 0.18489 0.18451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.45927704D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18700 0.08276 -0.00727 0.38637 0.35115 Iteration 1 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 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 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.899574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.927268 6.676619 2 9 0 -2.008220 10.811959 2.835793 3 9 0 2.410647 9.471198 -0.001267 4 8 0 1.072974 8.393577 4.469783 5 7 0 1.117555 11.168657 5.085053 6 7 0 2.150452 10.905436 5.917304 7 7 0 2.702067 12.547913 4.464187 8 7 0 -0.511190 7.358209 6.486001 9 7 0 3.789612 4.282762 11.979345 10 6 0 3.071516 11.757067 5.506374 11 6 0 1.466668 12.143161 4.227430 12 6 0 -0.104996 10.395903 5.144849 13 6 0 -0.064652 9.168945 4.192747 14 6 0 -1.365125 8.318991 4.371651 15 6 0 -1.373247 7.103710 3.433127 16 6 0 -1.499128 7.858965 5.799888 17 6 0 -2.209187 7.235625 8.040158 18 6 0 -0.890801 7.007285 7.765123 19 6 0 2.997899 4.745116 11.268976 20 6 0 0.109866 6.429481 8.681375 21 6 0 -0.108310 6.399059 10.064157 22 6 0 0.832878 5.844382 10.916441 23 6 0 2.017663 5.316994 10.389946 24 6 0 2.251523 5.349760 9.010906 25 6 0 1.300896 5.903259 8.167520 26 6 0 0.061710 9.652645 2.750730 27 6 0 1.187195 9.326284 1.996232 28 6 0 1.312096 9.800864 0.700742 29 6 0 0.351370 10.601339 0.105452 30 6 0 -0.777130 10.933125 0.846805 31 6 0 -0.900390 10.457875 2.141109 32 1 0 4.041861 11.814063 5.978974 33 1 0 0.798859 12.522205 3.467301 34 1 0 0.906313 7.948037 5.319918 35 1 0 -2.219947 8.956322 4.135329 36 1 0 -2.757668 7.021951 8.945376 37 1 0 -1.011550 6.826231 10.485619 38 1 0 0.658291 5.826285 11.986001 39 1 0 3.170395 4.941406 8.606014 40 1 0 1.475842 5.925012 7.098388 41 1 0 1.960866 8.706604 2.429086 42 1 0 0.483679 10.955184 -0.909697 43 1 0 -1.560758 11.556276 0.432864 44 1 0 -0.945944 11.045300 4.899820 45 1 0 -0.211068 10.061040 6.177044 46 1 0 -0.493675 6.482367 3.614215 47 1 0 -2.269509 6.501836 3.599613 48 1 0 -1.364695 7.426075 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903359 0.000000 3 F 8.727878 5.419680 0.000000 4 O 4.649584 4.244084 4.789669 0.000000 5 N 5.471313 3.867412 5.515805 2.842819 0.000000 6 N 5.991643 5.176775 6.095426 3.092849 1.352332 7 N 7.660124 5.277500 5.430596 4.462341 2.190548 8 N 2.553210 5.243425 7.422028 2.765266 4.374355 9 N 9.348976 12.643173 13.128461 8.981784 10.103796 10 C 7.267295 5.816265 5.999671 4.047438 2.083674 11 C 6.607552 3.972858 5.090419 3.777978 1.344267 12 C 4.096374 3.021110 5.802245 2.419222 1.447535 13 C 4.035571 2.884142 4.879366 1.404329 2.488508 14 C 2.848837 2.997887 5.891218 2.441213 3.846199 15 C 3.717750 3.809345 5.631866 2.953372 5.045469 16 C 1.733372 4.214879 7.179069 2.944605 4.279262 17 C 1.718069 6.317909 9.539663 4.986081 5.938737 18 C 2.539663 6.326331 8.791316 4.078907 5.341656 19 C 8.191770 11.531972 12.235158 7.952711 9.112545 20 C 3.986146 7.606788 9.483349 4.745814 6.033967 21 C 4.704413 8.679435 10.821089 6.055622 7.003092 22 C 6.078719 9.901794 11.612041 6.936529 7.901521 23 C 6.760749 10.171902 11.197730 6.738406 7.949468 24 C 6.292541 9.279712 9.911147 5.592459 7.110399 25 C 4.975520 7.966988 8.982806 4.463954 6.104067 26 C 5.264976 2.373995 3.622695 2.358612 2.976940 27 C 6.429323 3.622536 2.346878 2.646025 3.597223 28 C 7.599617 4.074954 1.344734 4.030299 4.596835 29 C 7.843139 3.614801 2.351431 4.943917 5.070041 30 C 6.923252 2.342293 3.608099 4.795640 4.648447 31 C 5.599401 1.354713 4.065252 3.684864 3.639248 32 H 8.067298 6.891101 6.626700 4.774063 3.125253 33 H 6.766857 3.347153 4.892593 4.257426 2.133256 34 H 4.128520 4.781990 5.735683 0.974172 3.236075 35 H 2.848599 2.275305 6.230484 3.357361 4.115256 36 H 2.454012 7.228613 10.618508 6.048645 6.864009 37 H 4.432423 8.683272 11.343811 6.556835 7.249542 38 H 6.777508 10.756093 12.651117 7.953395 8.739276 39 H 7.115035 9.725065 9.756102 5.781441 7.442444 40 H 4.914904 7.361430 7.990895 3.628454 5.628295 41 H 6.571787 4.511271 2.587184 2.247395 3.718473 42 H 8.877322 4.500973 2.596279 5.987312 6.031948 43 H 7.362413 2.555053 4.506449 5.765061 5.382051 44 H 4.131469 2.333042 6.145336 3.360446 2.075466 45 H 3.541322 3.867505 6.737420 2.709970 2.045605 46 H 4.208565 4.652435 5.517237 2.615169 5.169211 47 H 3.467430 4.385072 6.609638 3.938028 5.954658 48 H 4.613156 3.475266 4.914437 3.347494 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471082 6.430068 0.000000 9 N 9.126609 11.223773 7.624442 0.000000 10 C 1.320036 1.359443 5.757204 9.913639 0.000000 11 C 2.203451 1.321396 5.648790 11.281583 2.088133 12 C 2.437900 3.601951 3.345334 9.962369 3.474722 13 C 3.300937 4.375596 2.955871 9.968012 4.273118 14 C 4.630122 5.868083 2.474425 10.036905 5.726408 15 C 5.748105 6.878271 3.182444 10.375486 6.760769 16 C 4.755440 6.435866 1.302892 8.885139 6.014327 17 C 6.081157 8.070216 2.305130 7.760295 7.399278 18 C 5.278185 7.382644 1.379640 6.862140 6.585008 19 C 8.204151 10.357428 6.482192 1.159830 9.076368 20 C 5.642539 7.870158 2.463314 5.387536 6.872784 21 C 6.527315 8.778741 3.726324 4.831196 7.719646 22 C 7.234752 9.490141 4.871036 3.508661 8.321067 23 C 7.159109 9.373858 5.079611 2.595309 8.150731 24 C 6.359727 8.525787 4.247541 3.509392 7.348994 25 C 5.550405 7.734946 2.868457 4.832156 6.669622 26 C 3.994937 4.276681 4.420961 11.309298 4.591416 27 C 4.335481 4.331805 5.188049 11.483564 4.666955 28 C 5.397725 4.862285 6.539125 12.798219 5.478721 29 C 6.091535 5.321043 7.209251 13.882912 6.156692 30 C 5.855037 5.272362 6.682161 13.748306 6.099388 31 C 4.875203 4.768926 5.351401 12.526733 5.365533 32 H 2.099246 2.151316 6.390774 9.632683 1.080819 33 H 3.231603 2.148637 6.123367 12.218343 3.147733 34 H 3.263581 5.011574 1.927942 8.129921 4.385382 35 H 5.106356 6.101959 3.316545 10.930944 6.141947 36 H 6.952720 8.968056 3.347874 7.718485 8.259990 37 H 6.892581 9.098695 4.065748 5.634856 8.110329 38 H 8.053162 10.292473 5.827906 3.491086 9.109522 39 H 6.621110 8.673696 4.887685 3.492363 7.488042 40 H 5.162818 7.232252 2.525346 5.645729 6.252483 41 H 4.127768 4.409838 4.938400 10.682797 4.473094 42 H 7.027698 6.027990 8.283980 14.885490 6.964616 43 H 6.654003 5.950343 7.440821 14.657820 6.873047 44 H 3.262285 3.969334 4.037278 10.875527 4.124864 45 H 2.521359 4.195805 2.736936 9.113761 3.755218 46 H 5.644392 6.908406 3.002426 9.651954 6.641785 47 H 6.655782 7.875221 3.486587 10.576253 7.731735 48 H 6.075142 6.861192 4.184984 11.331889 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345460 1.553561 0.000000 14 C 4.760686 2.549377 1.563860 0.000000 15 C 5.838845 3.921350 2.560203 1.535513 0.000000 16 C 5.442693 2.967951 2.521244 1.506466 2.487532 17 C 7.220299 4.774703 4.810336 3.917150 4.684115 18 C 6.667095 4.355003 4.256427 3.668951 4.359844 19 C 10.327589 8.891809 8.889460 8.909637 9.277414 20 C 7.370527 5.318428 5.261454 4.931487 5.495299 21 C 8.339224 6.338325 6.492122 6.137617 6.787279 22 C 9.209732 7.409941 7.554227 7.334110 7.902714 23 C 9.212858 7.603422 7.588072 7.528287 7.942792 24 C 8.345534 6.779611 6.570046 6.589322 6.879456 25 C 7.381610 5.594365 5.322429 5.229918 5.568357 26 C 3.218264 2.512375 1.526219 2.538085 3.003637 27 C 3.604324 3.567581 2.533092 3.629269 3.682440 28 C 4.236482 4.702373 3.806423 4.779020 4.685257 29 C 4.540023 5.064188 4.350954 5.133802 5.126513 30 C 4.234081 4.383327 3.849062 4.427638 4.659275 31 C 3.577135 3.107885 2.563009 3.125080 3.625373 32 H 3.131745 4.461319 5.201030 6.635851 7.615258 33 H 1.080481 2.855220 3.537834 4.813282 5.837748 34 H 4.371109 2.654325 1.924554 2.489226 3.077217 35 H 4.873968 2.750371 2.166518 1.092136 2.154567 36 H 8.144374 5.732733 5.869362 4.953832 5.684030 37 H 8.577659 6.487543 6.781236 6.303487 7.067210 38 H 10.037521 8.262286 8.510631 8.263542 8.883165 39 H 8.598834 7.242885 6.914806 7.064619 7.216578 40 H 6.848932 5.128765 4.619413 4.608397 4.789653 41 H 3.910013 3.807478 2.725249 3.871178 3.833233 42 H 5.363547 6.108753 5.433805 6.185485 6.094435 43 H 4.889629 5.066410 4.698340 5.102189 5.372344 44 H 2.734613 1.090390 2.190282 2.808458 4.227281 45 H 3.309233 1.090326 2.180529 2.761526 4.198278 46 H 6.021924 4.220151 2.781450 2.169406 1.092019 47 H 6.795419 4.715572 3.510936 2.171636 1.092362 48 H 5.800463 4.242459 2.824760 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735000 6.613746 5.702314 0.000000 20 C 3.596562 2.537525 1.474690 4.227706 0.000000 21 C 4.716958 3.034814 2.503556 3.719630 1.400220 22 C 5.972932 4.411657 3.775476 2.453565 2.420869 23 C 6.316492 5.202778 4.266842 1.435479 2.792227 24 C 5.538423 4.939308 3.764780 2.453884 2.420967 25 C 4.155792 3.756608 2.486833 3.720234 1.399825 26 C 3.866635 6.243156 5.748855 10.259900 6.750085 27 C 4.882331 7.241223 6.555603 10.499977 7.365001 28 C 6.138016 8.535040 7.909634 11.835965 8.746547 29 C 6.585709 8.991331 8.551653 12.881138 9.539873 30 C 5.874076 8.213807 7.955392 12.695036 9.080201 31 C 4.527636 6.847965 6.598196 11.452084 7.747493 32 H 6.810098 8.017867 7.115238 8.890669 7.194253 33 H 5.698027 7.609684 7.193091 11.233210 8.048761 34 H 2.454476 4.196852 3.177052 7.072815 3.773556 35 H 2.120030 4.267154 4.329061 9.790254 5.699077 36 H 3.489787 1.079773 2.208711 6.611327 2.939978 37 H 4.822898 2.753582 2.729186 4.584797 2.161083 38 H 6.859610 5.077238 4.648684 2.675223 3.403700 39 H 6.179882 5.875672 4.633386 2.675752 3.403951 40 H 3.778456 4.022943 2.686420 4.593758 2.150866 41 H 4.904321 7.144036 6.284345 9.742304 6.906708 42 H 7.650923 10.059152 9.629517 13.899867 10.611803 43 H 6.517580 8.772651 8.654720 13.586558 9.854590 44 H 3.356913 5.096188 4.951622 9.788379 6.059758 45 H 2.578852 3.930221 3.508482 8.030211 4.422995 46 H 2.771845 4.806178 4.202771 8.590954 5.103251 47 H 2.697497 4.501169 4.416761 9.468409 5.611681 48 H 3.440342 5.716550 5.412659 10.250083 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399112 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006307 9.043030 8.998957 7.905688 6.703364 27 C 8.679770 9.582240 9.339085 8.133338 7.057961 28 C 10.062971 10.965578 10.699700 9.473842 8.422839 29 C 10.818793 11.821082 11.682108 10.511745 9.379258 30 C 10.293914 11.396710 11.420304 10.344044 9.121985 31 C 8.937342 10.064541 10.148251 9.122583 7.868152 32 H 7.952039 8.385300 8.109622 7.361056 6.873153 33 H 9.046236 10.004207 10.065960 9.180727 8.133544 34 H 5.092798 5.979283 5.819163 4.709992 3.527838 35 H 6.793350 8.061475 8.385837 7.534758 6.162474 36 H 2.942578 4.261899 5.272328 5.281336 4.281177 37 H 1.084411 2.133435 3.385717 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873092 3.408434 2.156912 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240181 9.027728 8.652628 7.394136 6.420586 42 H 11.896815 12.887970 12.721014 11.531020 10.420444 43 H 11.021266 12.176231 12.283208 11.253317 9.998528 44 H 6.997111 8.149447 8.469825 7.717771 6.493592 45 H 5.341378 6.428990 6.724712 6.024225 4.851306 46 H 6.461982 7.449112 7.319525 6.159804 4.928330 47 H 6.817013 7.974523 8.117407 7.144865 5.828538 48 H 7.844301 8.946461 8.938406 7.825001 6.542891 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561915 5.495489 6.274099 7.041923 7.094919 33 H 3.048153 3.539599 3.914455 3.897692 3.446145 34 H 3.196838 3.609065 4.993438 5.876958 5.635023 35 H 2.758249 4.039954 4.998497 5.055459 4.099252 36 H 7.296786 8.316400 9.605172 10.031072 9.209054 37 H 8.304758 9.118905 10.487687 11.129099 10.479898 38 H 10.014348 10.598360 11.982563 12.807919 12.337826 39 H 8.132899 8.176152 9.463664 10.594399 10.568301 40 H 5.898911 6.138727 7.481906 8.487263 8.321020 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751989 3.992008 4.927436 4.986591 4.058080 45 H 3.461332 4.469250 5.690132 6.121478 5.430691 46 H 3.332374 3.678458 4.770907 5.476445 5.248633 47 H 4.010334 4.743115 5.667004 5.990333 5.426000 48 H 2.668839 3.205874 3.956876 4.271326 3.876165 31 32 33 34 35 31 C 0.000000 32 H 6.402680 0.000000 33 H 2.984576 4.162574 0.000000 34 H 4.434895 5.021173 4.936269 0.000000 35 H 2.823616 7.125725 4.719637 3.491904 0.000000 36 H 7.845579 8.831618 8.538793 5.237016 5.212244 37 H 9.101211 8.409833 9.218377 5.623265 6.806151 38 H 10.991043 9.131617 10.836206 7.000000 8.928294 39 H 9.423254 7.409063 9.460394 4.996431 8.072320 40 H 7.125163 6.520619 7.560824 2.753170 5.623826 41 H 3.366997 5.156408 4.121524 3.169294 4.522480 42 H 3.386794 7.800776 4.659721 6.930343 6.062782 43 H 2.135573 7.887657 3.963410 6.556610 4.571930 44 H 2.820928 5.160792 2.697721 3.633232 2.563466 45 H 4.113565 4.604317 3.797367 2.539289 3.069950 46 H 4.259122 7.388515 6.178338 2.649071 3.061377 47 H 4.433053 8.585715 6.758493 3.890602 2.512757 48 H 3.077191 7.833859 5.640308 3.743936 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726922 2.457520 0.000000 39 H 6.291722 4.957230 4.303253 0.000000 40 H 4.747341 4.297981 4.956501 2.472231 0.000000 41 H 8.219773 8.790835 10.066160 7.334448 5.456637 42 H 11.095004 12.212173 13.879305 11.572930 9.508756 43 H 9.718825 11.123526 13.085563 11.529991 9.239117 44 H 5.986335 7.000428 8.945706 8.242429 6.075862 45 H 4.835793 5.446887 7.241058 6.598851 4.560841 46 H 5.817053 6.899466 8.476100 6.381068 4.040929 47 H 5.393144 7.007479 8.908416 7.555894 5.157694 48 H 6.714366 8.125950 9.936998 8.086112 5.700449 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474771 5.983513 4.537928 0.000000 45 H 4.538611 7.176633 6.087117 1.772036 0.000000 46 H 3.518030 6.436387 6.083109 4.762109 4.410766 47 H 4.911945 6.909864 6.006496 4.907690 4.852654 48 H 3.563801 5.172624 4.574448 4.424439 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4904498903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4479942441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000008 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2370 82. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000229 0.000001868 0.000000914 2 9 0.000000470 0.000001807 0.000001219 3 9 -0.000001436 -0.000000436 -0.000000669 4 8 -0.000000410 -0.000000429 -0.000000191 5 7 0.000001636 -0.000000603 -0.000000265 6 7 0.000002025 -0.000001195 0.000000419 7 7 0.000002073 -0.000002040 -0.000000494 8 7 -0.000000713 0.000000517 0.000000136 9 7 -0.000000028 -0.000003197 -0.000001901 10 6 0.000001579 -0.000001284 -0.000000677 11 6 0.000002067 0.000000306 0.000000114 12 6 0.000000503 0.000000007 0.000000462 13 6 -0.000000236 0.000000466 0.000000227 14 6 -0.000000472 0.000001344 0.000000842 15 6 -0.000001726 0.000001565 0.000000432 16 6 -0.000000411 0.000001152 0.000000406 17 6 0.000000083 0.000001223 0.000000720 18 6 0.000000085 0.000000217 0.000000364 19 6 -0.000000609 -0.000002304 -0.000001924 20 6 0.000000066 -0.000000191 -0.000000149 21 6 0.000000435 -0.000000589 -0.000000034 22 6 0.000000883 -0.000001166 -0.000000678 23 6 0.000000045 -0.000001786 -0.000001004 24 6 -0.000000687 -0.000001814 -0.000000817 25 6 -0.000000307 -0.000001038 -0.000000837 26 6 -0.000000542 0.000000420 0.000000147 27 6 -0.000000770 0.000000005 -0.000000255 28 6 -0.000001026 0.000000141 -0.000000078 29 6 -0.000000848 0.000000755 0.000000108 30 6 -0.000000261 0.000001344 0.000000967 31 6 -0.000000062 0.000001301 0.000000721 32 1 0.000002163 -0.000002419 -0.000000975 33 1 0.000001737 -0.000000054 0.000000366 34 1 -0.000000585 -0.000000085 -0.000000438 35 1 -0.000000187 0.000001788 0.000001054 36 1 0.000000477 0.000001385 0.000000965 37 1 0.000000928 0.000000102 0.000000273 38 1 0.000000879 -0.000001150 -0.000000551 39 1 -0.000001050 -0.000002273 -0.000001619 40 1 -0.000001034 -0.000001063 -0.000000760 41 1 -0.000001004 -0.000000509 -0.000000572 42 1 -0.000000951 0.000000872 0.000000342 43 1 -0.000000072 0.000001917 0.000001193 44 1 0.000001379 0.000000823 0.000000928 45 1 0.000001354 0.000000309 0.000000466 46 1 -0.000001897 0.000000694 -0.000000017 47 1 -0.000001929 0.000001871 0.000000644 48 1 -0.000001842 0.000001424 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000568 RMS 0.000000150 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= 9.32D-11 DEPred=-1.90D-11 R=-4.91D+00 Trust test=-4.91D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00007 0.00287 0.00474 0.00696 Eigenvalues --- 0.00891 0.00930 0.01166 0.01449 0.01738 Eigenvalues --- 0.01782 0.01901 0.01980 0.02069 0.02104 Eigenvalues --- 0.02128 0.02161 0.02173 0.02186 0.02206 Eigenvalues --- 0.02212 0.02230 0.02245 0.02247 0.02255 Eigenvalues --- 0.02265 0.02286 0.02333 0.02371 0.02479 Eigenvalues --- 0.03066 0.03765 0.03944 0.04339 0.04613 Eigenvalues --- 0.04899 0.05172 0.05512 0.05596 0.05696 Eigenvalues --- 0.05829 0.06157 0.06621 0.06979 0.07332 Eigenvalues --- 0.08341 0.08688 0.09224 0.09673 0.12841 Eigenvalues --- 0.13565 0.14465 0.14885 0.15351 0.15646 Eigenvalues --- 0.15971 0.15998 0.16003 0.16009 0.16014 Eigenvalues --- 0.16031 0.16058 0.16145 0.16639 0.17942 Eigenvalues --- 0.19382 0.20335 0.20906 0.21744 0.22001 Eigenvalues --- 0.22407 0.22632 0.22975 0.23426 0.23778 Eigenvalues --- 0.24119 0.24258 0.24746 0.24927 0.25028 Eigenvalues --- 0.25211 0.25805 0.25926 0.26400 0.27530 Eigenvalues --- 0.28410 0.28816 0.29511 0.29972 0.30713 Eigenvalues --- 0.32029 0.33611 0.34038 0.34375 0.34407 Eigenvalues --- 0.34564 0.34787 0.34903 0.35053 0.35231 Eigenvalues --- 0.35395 0.35501 0.35536 0.35565 0.35595 Eigenvalues --- 0.35748 0.35859 0.36075 0.36195 0.36677 Eigenvalues --- 0.37662 0.39556 0.40438 0.41562 0.41863 Eigenvalues --- 0.42665 0.43585 0.45412 0.45717 0.46296 Eigenvalues --- 0.46694 0.47051 0.47198 0.47508 0.47656 Eigenvalues --- 0.48059 0.48258 0.49757 0.50695 0.52922 Eigenvalues --- 0.53270 0.53934 0.55616 0.55896 0.59649 Eigenvalues --- 0.63573 0.67883 1.26243 Eigenvalue 1 is 7.46D-09 Eigenvector: D76 D75 D13 D16 D32 1 -0.28171 -0.24773 0.23816 0.21532 0.20259 D12 D27 D2 D15 D70 1 0.19272 0.18839 -0.18534 0.18522 0.18006 Eigenvalue 2 is 7.12D-05 Eigenvector: D19 D18 D16 D15 D17 1 -0.32909 -0.30103 -0.29781 -0.26975 -0.24103 D14 D36 D38 D63 D67 1 -0.20975 0.16559 0.15404 0.15181 0.14794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.41044286D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.07141 -0.00216 0.07732 0.53228 0.46398 Iteration 1 RMS(Cart)= 0.00018459 RMS(Int)= 0.00000000 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 3.27560 0.00000 0.00000 0.00002 0.00002 3.27562 R2 3.24668 0.00000 0.00000 -0.00002 -0.00001 3.24667 R3 2.56004 0.00000 0.00000 -0.00001 -0.00001 2.56003 R4 2.54118 0.00000 0.00000 0.00002 0.00002 2.54120 R5 2.65380 0.00000 0.00000 0.00002 0.00002 2.65382 R6 1.84092 0.00000 0.00000 0.00001 0.00001 1.84093 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55555 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54029 R9 2.73544 0.00000 0.00000 0.00001 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49708 0.00000 0.00000 0.00001 0.00001 2.49709 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60714 0.00000 0.00000 0.00001 0.00001 2.60715 R15 2.19176 0.00000 0.00000 0.00001 0.00001 2.19177 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 -0.00001 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95526 R22 2.88414 0.00000 0.00000 -0.00002 -0.00002 2.88412 R23 2.90170 0.00000 0.00000 -0.00003 -0.00003 2.90167 R24 2.84681 0.00000 0.00000 -0.00001 -0.00001 2.84679 R25 2.06384 0.00000 0.00000 -0.00001 -0.00001 2.06383 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 -0.00001 -0.00001 2.78675 R32 2.71266 0.00000 0.00000 -0.00002 -0.00002 2.71264 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64602 R34 2.64529 0.00000 0.00000 -0.00002 -0.00002 2.64527 R35 2.61841 0.00000 0.00000 0.00002 0.00002 2.61842 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 -0.00002 -0.00002 2.64496 R38 2.04821 0.00000 0.00000 -0.00001 -0.00001 2.04820 R39 2.64394 0.00000 0.00000 -0.00001 -0.00001 2.64393 R40 2.61940 0.00000 0.00000 0.00001 0.00001 2.61942 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63377 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63592 R45 2.61788 0.00000 0.00000 -0.00001 -0.00001 2.61787 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00001 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00006 0.00006 1.86099 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11268 0.00000 0.00000 0.00002 0.00001 2.11269 A5 2.25582 0.00000 0.00000 -0.00001 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00001 0.00001 1.78830 A7 1.78569 0.00000 0.00000 -0.00001 -0.00001 1.78568 A8 1.95774 0.00000 0.00000 -0.00002 -0.00002 1.95773 A9 2.00903 0.00000 0.00000 -0.00001 -0.00001 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00002 0.00001 1.92897 A13 2.14436 0.00000 0.00000 -0.00002 -0.00002 2.14434 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00001 0.00001 1.95451 A16 1.90091 0.00000 0.00000 -0.00004 -0.00004 1.90087 A17 1.86004 0.00000 0.00000 0.00003 0.00002 1.86006 A18 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93121 A19 1.91787 0.00000 0.00000 0.00003 0.00003 1.91790 A20 1.89718 0.00000 0.00000 -0.00001 -0.00001 1.89717 A21 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0.00001 3.13832 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13922 D110 -0.00037 0.00000 0.00000 -0.00002 -0.00002 -0.00039 D111 0.00268 0.00000 0.00000 -0.00003 -0.00002 0.00266 D112 -3.13694 0.00000 0.00000 -0.00002 -0.00002 -3.13696 D113 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14045 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D115 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00067 0.00000 0.00000 0.00001 0.00001 0.00068 D118 3.14117 0.00000 0.00000 -0.00001 -0.00002 3.14115 D119 -3.14032 0.00000 0.00000 0.00002 0.00002 -3.14030 D120 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D121 3.13180 0.00000 0.00000 -0.00002 -0.00002 3.13178 D122 0.00074 0.00000 0.00000 -0.00002 -0.00002 0.00072 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000902 0.000006 NO RMS Displacement 0.000185 0.000004 NO Predicted change in Energy=-4.907546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992864 7.927217 6.676658 2 9 0 -2.008248 10.811908 2.835728 3 9 0 2.410789 9.471195 -0.001100 4 8 0 1.073003 8.393690 4.469881 5 7 0 1.117504 11.168874 5.084936 6 7 0 2.150513 10.905744 5.917087 7 7 0 2.701938 12.548104 4.463767 8 7 0 -0.511129 7.358339 6.486104 9 7 0 3.789460 4.282341 11.979294 10 6 0 3.071513 11.757364 5.505996 11 6 0 1.466514 12.143302 4.227191 12 6 0 -0.104994 10.396038 5.144859 13 6 0 -0.064645 9.169039 4.192818 14 6 0 -1.365092 8.319051 4.371740 15 6 0 -1.373153 7.103735 3.433285 16 6 0 -1.499072 7.859066 5.799984 17 6 0 -2.209191 7.235578 8.040193 18 6 0 -0.890782 7.007338 7.765198 19 6 0 2.997774 4.744771 11.268934 20 6 0 0.109857 6.429469 8.681429 21 6 0 -0.108309 6.398989 10.064205 22 6 0 0.832848 5.844197 10.916463 23 6 0 2.017585 5.316756 10.389941 24 6 0 2.251442 5.349590 9.010908 25 6 0 1.300849 5.903209 8.167550 26 6 0 0.061723 9.652661 2.750787 27 6 0 1.187246 9.326307 1.996344 28 6 0 1.312178 9.800835 0.700844 29 6 0 0.351437 10.601232 0.105476 30 6 0 -0.777108 10.933001 0.846767 31 6 0 -0.900390 10.457821 2.141098 32 1 0 4.041904 11.814430 5.978496 33 1 0 0.798600 12.522273 3.467118 34 1 0 0.906390 7.948122 5.320019 35 1 0 -2.219928 8.956338 4.135374 36 1 0 -2.757704 7.021787 8.945367 37 1 0 -1.011522 6.826194 10.485684 38 1 0 0.658270 5.826065 11.986018 39 1 0 3.170282 4.941202 8.605995 40 1 0 1.475777 5.925016 7.098416 41 1 0 1.960925 8.706671 2.429250 42 1 0 0.483773 10.955036 -0.909684 43 1 0 -1.560743 11.556103 0.432770 44 1 0 -0.945972 11.045390 4.899818 45 1 0 -0.211018 10.061249 6.177083 46 1 0 -0.493563 6.482417 3.614371 47 1 0 -2.269403 6.501848 3.599794 48 1 0 -1.364626 7.426104 2.389702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903433 0.000000 3 F 8.727874 5.419686 0.000000 4 O 4.649595 4.244095 4.789610 0.000000 5 N 5.471475 3.867388 5.515656 2.842872 0.000000 6 N 5.991903 5.176763 6.095130 3.092871 1.352339 7 N 7.660304 5.277381 5.430210 4.462357 2.190561 8 N 2.553222 5.243448 7.421966 2.765245 4.374459 9 N 9.348956 12.643317 13.128396 8.981849 10.104250 10 C 7.267541 5.816202 5.999269 4.047455 2.083691 11 C 6.607671 3.972752 5.090212 3.778008 1.344264 12 C 4.096496 3.021160 5.802189 2.419230 1.447538 13 C 4.035597 2.884147 4.879347 1.404341 2.488512 14 C 2.848828 2.997886 5.891218 2.441210 3.846222 15 C 3.717669 3.809326 5.631881 2.953336 5.045462 16 C 1.733383 4.214896 7.179036 2.944583 4.279322 17 C 1.718061 6.317988 9.539633 4.986096 5.938961 18 C 2.539655 6.326386 8.791265 4.078913 5.341854 19 C 8.191746 11.532102 12.235085 7.952766 9.112978 20 C 3.986131 7.606863 9.483285 4.745835 6.034242 21 C 4.704425 8.679545 10.821029 6.055641 7.003395 22 C 6.078732 9.901932 11.611985 6.936570 7.901893 23 C 6.760737 10.172028 11.197665 6.738462 7.949875 24 C 6.292506 9.279802 9.911070 5.592512 7.110777 25 C 4.975474 7.967043 8.982724 4.463986 6.104372 26 C 5.264990 2.373994 3.622696 2.358597 2.976883 27 C 6.429316 3.622534 2.346878 2.645980 3.597126 28 C 7.599618 4.074951 1.344743 4.030248 4.596704 29 C 7.843158 3.614799 2.351441 4.943877 5.069921 30 C 6.923290 2.342293 3.608108 4.795619 4.648362 31 C 5.599438 1.354710 4.065262 3.684854 3.639186 32 H 8.067578 6.891037 6.626225 4.774072 3.125269 33 H 6.766896 3.346999 4.892522 4.257468 2.133242 34 H 4.128570 4.782059 5.735615 0.974179 3.236213 35 H 2.848621 2.275309 6.230493 3.357359 4.115269 36 H 2.454005 7.228719 10.618483 6.048669 6.864291 37 H 4.432454 8.683387 11.343760 6.556842 7.249807 38 H 6.777530 10.756243 12.651059 7.953428 8.739648 39 H 7.114984 9.725140 9.756011 5.781496 7.442826 40 H 4.914819 7.361430 7.990792 3.628467 5.628544 41 H 6.571761 4.511273 2.587176 2.247340 3.718397 42 H 8.877346 4.500974 2.596286 5.987270 6.031816 43 H 7.362467 2.555053 4.506458 5.765045 5.381970 44 H 4.131577 2.333112 6.145319 3.360450 2.075440 45 H 3.541516 3.867580 6.737357 2.709982 2.045627 46 H 4.208510 4.652423 5.517217 2.615146 5.169234 47 H 3.467300 4.385044 6.609664 3.937994 5.954655 48 H 4.613054 3.475177 4.914478 3.347447 5.237708 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471264 6.430187 0.000000 9 N 9.127211 11.224468 7.624432 0.000000 10 C 1.320036 1.359447 5.757374 9.914384 0.000000 11 C 2.203441 1.321403 5.648861 11.282105 2.088136 12 C 2.437919 3.601964 3.345370 9.962609 3.474742 13 C 3.300935 4.375555 2.955865 9.968107 4.273097 14 C 4.630179 5.868057 2.474420 10.036897 5.726430 15 C 5.748110 6.878185 3.182392 10.375313 6.760729 16 C 4.755569 6.435918 1.302889 8.885123 6.014434 17 C 6.081506 8.070499 2.305142 7.760280 7.399632 18 C 5.278500 7.382897 1.379645 6.862133 6.585327 19 C 8.204737 10.358081 6.482176 1.159836 9.077079 20 C 5.642952 7.870531 2.463306 5.387536 6.873228 21 C 6.527764 8.779180 3.726315 4.831187 7.720151 22 C 7.235278 9.490687 4.871034 3.508641 8.321678 23 C 7.159670 9.374448 5.079606 2.595304 8.151388 24 C 6.360249 8.526315 4.247530 3.509392 7.349592 25 C 5.550844 7.735353 2.868436 4.832162 6.670102 26 C 3.994837 4.276521 4.420935 11.309364 4.591274 27 C 4.335288 4.331564 5.187997 11.483571 4.666708 28 C 5.397482 4.861945 6.539073 12.798209 5.478389 29 C 6.091323 5.320702 7.209215 13.882937 6.156385 30 C 5.854900 5.272098 6.682146 13.748381 6.099170 31 C 4.875114 4.768736 5.351392 12.526825 5.365386 32 H 2.099248 2.151322 6.390972 9.633570 1.080819 33 H 3.231591 2.148644 6.123388 12.218791 3.147736 34 H 3.263718 5.011686 1.927942 8.129944 4.385507 35 H 5.106412 6.101918 3.316554 10.930969 6.141963 36 H 6.953143 8.968423 3.347886 7.718461 8.260432 37 H 6.892988 9.099095 4.065737 5.634846 8.110791 38 H 8.053686 10.293039 5.827899 3.491057 9.110145 39 H 6.621625 8.674236 4.887666 3.492367 7.488646 40 H 5.163183 7.232575 2.525299 5.645749 6.252877 41 H 4.127574 4.409646 4.938331 10.682770 4.472863 42 H 7.027464 6.027612 8.283945 14.885502 6.964272 43 H 6.653880 5.950081 7.440818 14.657916 6.872840 44 H 3.262294 3.969325 4.037294 10.875759 4.124870 45 H 2.521428 4.195857 2.737021 9.114015 3.755287 46 H 5.644418 6.908347 3.002399 9.651765 6.641768 47 H 6.655810 7.875145 3.486531 10.576014 7.731717 48 H 6.075076 6.861019 4.184921 11.331731 6.939052 11 12 13 14 15 11 C 0.000000 12 C 2.522833 0.000000 13 C 3.345426 1.553556 0.000000 14 C 4.760650 2.549399 1.563858 0.000000 15 C 5.838770 3.921349 2.560188 1.535499 0.000000 16 C 5.442707 2.967974 2.521228 1.506459 2.487499 17 C 7.220495 4.774842 4.810368 3.917137 4.684010 18 C 6.667268 4.355104 4.256448 3.668939 4.359753 19 C 10.328077 8.892036 8.889543 8.909622 9.277237 20 C 7.370797 5.318568 5.261494 4.931472 5.495178 21 C 8.339540 6.338484 6.492169 6.137613 6.787165 22 C 9.210136 7.410143 7.554301 7.334114 7.902584 23 C 9.213300 7.603640 7.588155 7.528281 7.942635 24 C 8.345933 6.779806 6.570117 6.589302 6.879288 25 C 7.381913 5.594513 5.322472 5.229886 5.568197 26 C 3.218153 2.512366 1.526209 2.538071 3.003614 27 C 3.604182 3.567541 2.533073 3.629256 3.682426 28 C 4.236283 4.702330 3.806402 4.779010 4.685252 29 C 4.539814 5.064169 4.350938 5.133793 5.126500 30 C 4.233903 4.383339 3.849055 4.427629 4.659252 31 C 3.576991 3.107901 2.563003 3.125068 3.625348 32 H 3.131750 4.461340 5.201008 6.635883 7.615221 33 H 1.080481 2.855200 3.537798 4.813209 5.837655 34 H 4.371218 2.654406 1.924611 2.489267 3.077186 35 H 4.873914 2.750408 2.166515 1.092131 2.154553 36 H 8.144637 5.732914 5.869410 4.953819 5.683902 37 H 8.577939 6.487681 6.781273 6.303487 7.067118 38 H 10.037935 8.262487 8.510701 8.263546 8.883038 39 H 8.599244 7.243075 6.914875 7.064587 7.216390 40 H 6.849168 5.128866 4.619425 4.608329 4.789464 41 H 3.909920 3.807429 2.725232 3.871163 3.833218 42 H 5.363324 6.108733 5.433790 6.185480 6.094429 43 H 4.889450 5.066432 4.698335 5.102183 5.372324 44 H 2.734580 1.090389 2.190270 2.808461 4.227275 45 H 3.309250 1.090326 2.180543 2.761594 4.198318 46 H 6.021883 4.220167 2.781457 2.169423 1.092019 47 H 6.795345 4.715571 3.510917 2.171614 1.092363 48 H 5.800318 4.242413 2.824712 2.173898 1.092273 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226550 1.365987 0.000000 19 C 7.734978 6.613727 5.702302 0.000000 20 C 3.596544 2.537515 1.474683 4.227701 0.000000 21 C 4.716951 3.034833 2.503555 3.719619 1.400212 22 C 5.972930 4.411674 3.775482 2.453545 2.420874 23 C 6.316480 5.202771 4.266841 1.435468 2.792233 24 C 5.538399 4.939280 3.764770 2.453874 2.420967 25 C 4.155756 3.756569 2.486812 3.720231 1.399815 26 C 3.866609 6.243169 5.748853 10.259952 6.750097 27 C 4.882292 7.241204 6.555569 10.499972 7.364971 28 C 6.137982 8.535024 7.909599 11.835943 8.746509 29 C 6.585687 8.991339 8.551638 12.881150 9.539860 30 C 5.874068 8.213841 7.955403 12.695098 9.080223 31 C 4.527626 6.848002 6.598214 11.452162 7.747526 32 H 6.810227 8.018271 7.115604 8.891515 7.194765 33 H 5.697987 7.609794 7.193192 11.233621 8.048955 34 H 2.454495 4.196894 3.177074 7.072831 3.773573 35 H 2.120039 4.267170 4.329071 9.790271 5.699087 36 H 3.489788 1.079774 2.208711 6.611301 2.939968 37 H 4.822895 2.753622 2.729183 4.584786 2.161069 38 H 6.859609 5.077262 4.648687 2.675198 3.403698 39 H 6.179846 5.875630 4.633368 2.675741 3.403943 40 H 3.778387 4.022874 2.686377 4.593765 2.150847 41 H 4.904270 7.143995 6.284290 9.742265 6.906652 42 H 7.650905 10.059161 9.629501 13.899868 10.611787 43 H 6.517582 8.772703 8.654745 13.586640 9.854627 44 H 3.356916 5.096307 4.951698 9.788595 6.059876 45 H 2.578933 3.930432 3.508641 8.030457 4.423183 46 H 2.771844 4.806094 4.202700 8.590762 5.103136 47 H 2.697460 4.501015 4.416640 9.468168 5.611519 48 H 3.440285 5.716437 5.412565 10.249920 6.538595 21 22 23 24 25 21 C 0.000000 22 C 1.385609 0.000000 23 C 2.407645 1.399650 0.000000 24 C 2.789104 2.426558 1.399106 0.000000 25 C 2.414296 2.789091 2.407625 1.386136 0.000000 26 C 8.006333 9.043080 8.999008 7.905720 6.703368 27 C 8.679748 9.582233 9.339080 8.133320 7.057924 28 C 10.062945 10.965564 10.699680 9.473804 8.422786 29 C 10.818802 11.821106 11.682121 10.511731 9.379224 30 C 10.293965 11.396783 11.420363 10.344071 9.121983 31 C 8.937401 10.064624 10.148327 9.122629 7.868168 32 H 7.952627 8.386014 8.110394 7.361755 6.873709 33 H 9.046471 10.004529 10.066324 9.181053 8.133776 34 H 5.092811 5.979305 5.819188 4.710010 3.527847 35 H 6.793380 8.061515 8.385862 7.534761 6.162460 36 H 2.942613 4.261925 5.272315 5.281296 4.281129 37 H 1.084409 2.133445 3.385714 3.873275 3.401868 38 H 2.146916 1.083861 2.157451 3.408299 3.872925 39 H 3.873071 3.408410 2.156899 1.083975 2.147667 40 H 3.395569 3.872644 3.390822 2.142522 1.083570 41 H 8.240125 9.027684 8.652591 7.394093 6.420528 42 H 11.896822 12.887989 12.721018 11.530994 10.420401 43 H 11.021340 12.176328 12.283287 11.253356 9.998537 44 H 6.997258 8.149639 8.470028 7.717945 6.493713 45 H 5.341574 6.429223 6.724958 6.024451 4.851495 46 H 6.461868 7.448975 7.319356 6.159624 4.928168 47 H 6.816856 7.974341 8.117192 7.144642 5.828334 48 H 7.844189 8.946339 8.938262 7.824848 6.542744 26 27 28 29 30 26 C 0.000000 27 C 1.393733 0.000000 28 C 2.405797 1.385318 0.000000 29 C 2.825135 2.428866 1.384963 0.000000 30 C 2.442990 2.785979 2.380800 1.390394 0.000000 31 C 1.394871 2.378970 2.720555 2.394033 1.384300 32 H 5.561762 5.495213 6.273721 7.041574 7.094677 33 H 3.048080 3.539551 3.914366 3.897562 3.445995 34 H 3.196853 3.609028 4.993394 5.876940 5.635038 35 H 2.758238 4.039945 4.998495 5.055459 4.099252 36 H 7.296813 8.316390 9.605165 10.031093 9.209108 37 H 8.304782 9.118884 10.487668 11.129119 10.479959 38 H 10.014399 10.598353 11.982552 12.807952 12.337910 39 H 8.132924 8.176128 9.463615 10.594369 10.568310 40 H 5.898878 6.138661 7.481822 8.487187 8.320969 41 H 2.145985 1.081636 2.146033 3.402902 3.867509 42 H 3.908114 3.404796 2.147611 1.083162 2.162273 43 H 3.410087 3.868876 3.377352 2.162252 1.083390 44 H 2.751996 3.991995 4.927428 4.986608 4.058124 45 H 3.461334 4.469212 5.690090 6.121465 5.430716 46 H 3.332351 3.678428 4.770874 5.476404 5.248593 47 H 4.010309 4.743104 5.667006 5.990326 5.425976 48 H 2.668784 3.205862 3.956877 4.271299 3.876100 31 32 33 34 35 31 C 0.000000 32 H 6.402521 0.000000 33 H 2.984436 4.162581 0.000000 34 H 4.434928 5.021292 4.936367 0.000000 35 H 2.823610 7.125752 4.719531 3.491955 0.000000 36 H 7.845637 8.832124 8.538960 5.237063 5.212266 37 H 9.101274 8.410372 9.218575 5.623274 6.806188 38 H 10.991134 9.132350 10.836537 7.000016 8.928339 39 H 9.423288 7.409774 9.460738 4.996440 8.072307 40 H 7.125131 6.521076 7.560998 2.753154 5.623768 41 H 3.366999 5.156141 4.121528 3.169225 4.522469 42 H 3.386798 7.800377 4.659587 6.930320 6.062789 43 H 2.135574 7.887424 3.963238 6.556636 4.571934 44 H 2.820967 5.160802 2.697655 3.633303 2.563490 45 H 4.113596 4.604392 3.797351 2.539383 3.070036 46 H 4.259093 7.388498 6.178287 2.649037 3.061383 47 H 4.433025 8.585706 6.758385 3.890572 2.512730 48 H 3.077113 7.833736 5.640152 3.743899 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.336661 0.000000 38 H 4.726964 2.457532 0.000000 39 H 6.291664 4.957208 4.303224 0.000000 40 H 4.747262 4.297950 4.956487 2.472252 0.000000 41 H 8.219736 8.790777 10.066112 7.334404 5.456563 42 H 11.095028 12.212193 13.879334 11.572886 9.508672 43 H 9.718901 11.123613 13.085675 11.530010 9.239071 44 H 5.986503 7.000558 8.945903 8.242598 6.075931 45 H 4.836045 5.447058 7.241283 6.599068 4.560982 46 H 5.816938 6.899378 8.475965 6.380863 4.040738 47 H 5.392951 7.007350 8.908238 7.555650 5.157468 48 H 6.714230 8.125855 9.936877 8.085941 5.700276 41 42 43 44 45 41 H 0.000000 42 H 4.287844 0.000000 43 H 4.950490 2.518633 0.000000 44 H 4.474748 5.983532 4.537983 0.000000 45 H 4.538553 7.176618 6.087156 1.772032 0.000000 46 H 3.518000 6.436348 6.083071 4.762118 4.410823 47 H 4.911934 6.909866 6.006474 4.907679 4.852701 48 H 3.563805 5.172609 4.574378 4.424386 4.755949 46 47 48 46 H 0.000000 47 H 1.776007 0.000000 48 H 1.774573 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319512 0.0729752 0.0655429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4877434256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4452874269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000054 0.000031 -0.000055 Rot= 1.000000 -0.000002 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1640 136. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2370 82. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 0.000002878 0.000005694 -0.000003537 2 9 -0.000000681 0.000001855 0.000003128 3 9 -0.000007803 0.000001241 0.000001905 4 8 -0.000000267 -0.000000512 0.000003405 5 7 0.000014729 -0.000005526 0.000003384 6 7 -0.000001883 -0.000003637 0.000004643 7 7 -0.000006176 -0.000003519 0.000002608 8 7 -0.000005497 0.000001184 0.000007007 9 7 -0.000009108 0.000001536 -0.000010298 10 6 -0.000003780 -0.000002867 -0.000006057 11 6 0.000004922 0.000005982 -0.000002356 12 6 -0.000000732 0.000006334 -0.000000480 13 6 0.000008160 -0.000011083 0.000005546 14 6 0.000008835 0.000006400 0.000009363 15 6 -0.000006530 0.000000497 -0.000004277 16 6 -0.000010049 -0.000001374 0.000000911 17 6 0.000001744 -0.000001127 0.000002489 18 6 0.000000244 -0.000001972 -0.000001860 19 6 0.000014538 -0.000010150 0.000011358 20 6 -0.000000236 0.000001186 0.000002225 21 6 0.000001681 -0.000003622 0.000009318 22 6 -0.000011029 0.000006113 -0.000005180 23 6 0.000000198 -0.000001037 -0.000005152 24 6 -0.000005697 0.000002680 -0.000009859 25 6 0.000010316 -0.000007466 -0.000001732 26 6 0.000000257 0.000001856 -0.000001797 27 6 0.000002010 -0.000002031 0.000000117 28 6 0.000004885 -0.000001629 -0.000004805 29 6 -0.000000500 0.000002070 -0.000002520 30 6 0.000000717 0.000001523 0.000004160 31 6 0.000000963 0.000001777 -0.000004107 32 1 0.000002156 -0.000002835 -0.000001526 33 1 0.000003127 0.000000621 -0.000001339 34 1 -0.000006278 0.000008042 -0.000007095 35 1 -0.000003203 0.000003228 0.000001934 36 1 0.000001968 0.000002563 0.000001241 37 1 0.000000089 0.000000748 0.000001880 38 1 -0.000000985 -0.000001363 0.000003395 39 1 0.000002399 -0.000003912 -0.000003878 40 1 0.000001499 -0.000002259 0.000000699 41 1 -0.000002467 0.000001411 -0.000000863 42 1 -0.000001424 0.000000677 0.000000938 43 1 -0.000000897 0.000002095 0.000000534 44 1 -0.000001829 0.000000057 0.000001085 45 1 0.000003034 -0.000000766 -0.000000185 46 1 -0.000001895 0.000002653 0.000001305 47 1 -0.000000803 0.000001156 -0.000000735 48 1 -0.000001602 -0.000002492 -0.000004942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014729 RMS 0.000004634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015780 RMS 0.000003018 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= 4.81D-09 DEPred=-4.91D-11 R=-9.79D+01 Trust test=-9.79D+01 RLast= 5.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00009 0.00292 0.00399 0.00727 Eigenvalues --- 0.00769 0.00936 0.01073 0.01493 0.01697 Eigenvalues --- 0.01797 0.01895 0.01959 0.02037 0.02069 Eigenvalues --- 0.02104 0.02150 0.02173 0.02180 0.02191 Eigenvalues --- 0.02210 0.02217 0.02241 0.02249 0.02259 Eigenvalues --- 0.02273 0.02285 0.02316 0.02351 0.02470 Eigenvalues --- 0.02681 0.03131 0.03412 0.03877 0.04403 Eigenvalues --- 0.04767 0.05076 0.05231 0.05450 0.05548 Eigenvalues --- 0.05629 0.06004 0.06165 0.06590 0.07106 Eigenvalues --- 0.08027 0.08406 0.08925 0.09448 0.11920 Eigenvalues --- 0.14151 0.14588 0.15135 0.15478 0.15807 Eigenvalues --- 0.15964 0.16002 0.16005 0.16015 0.16019 Eigenvalues --- 0.16032 0.16058 0.16178 0.16994 0.17603 Eigenvalues --- 0.18816 0.19499 0.21568 0.21783 0.21938 Eigenvalues --- 0.22116 0.22649 0.22905 0.23358 0.23545 Eigenvalues --- 0.23961 0.24244 0.24843 0.24886 0.24933 Eigenvalues --- 0.25130 0.25628 0.25824 0.26075 0.26488 Eigenvalues --- 0.28434 0.28953 0.29536 0.30160 0.31373 Eigenvalues --- 0.32484 0.32813 0.33660 0.34303 0.34547 Eigenvalues --- 0.34636 0.34782 0.34836 0.35044 0.35322 Eigenvalues --- 0.35486 0.35505 0.35542 0.35574 0.35593 Eigenvalues --- 0.35729 0.35923 0.36066 0.36289 0.36671 Eigenvalues --- 0.37293 0.39491 0.40479 0.41336 0.42403 Eigenvalues --- 0.43058 0.43607 0.45145 0.45953 0.46258 Eigenvalues --- 0.46941 0.47133 0.47207 0.47612 0.47760 Eigenvalues --- 0.48061 0.48441 0.50143 0.51673 0.52928 Eigenvalues --- 0.53505 0.54513 0.55131 0.56120 0.59622 Eigenvalues --- 0.62952 0.68468 1.28571 Eigenvalue 1 is 1.49D-09 Eigenvector: D75 D76 D73 D74 D63 1 0.33708 0.33282 0.31783 0.31357 -0.29486 D65 D67 D64 D66 D68 1 -0.29142 -0.28070 -0.23777 -0.23433 -0.22361 Eigenvalue 2 is 9.18D-05 Eigenvector: D16 D19 D15 D18 D36 1 -0.26364 -0.25647 -0.23675 -0.22958 0.21359 D38 D37 D14 D17 D33 1 0.20658 0.19469 -0.19009 -0.18291 0.16625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.88893123D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00330 -0.03872 -0.00304 0.15491 0.88356 Iteration 1 RMS(Cart)= 0.00017974 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 3.27562 0.00000 -0.00002 0.00000 -0.00003 3.27559 R2 3.24667 0.00001 0.00002 0.00000 0.00002 3.24668 R3 2.56003 0.00000 0.00001 0.00000 0.00000 2.56003 R4 2.54120 -0.00001 -0.00002 0.00000 -0.00002 2.54118 R5 2.65382 -0.00001 -0.00002 0.00000 -0.00002 2.65380 R6 1.84093 -0.00001 -0.00001 0.00000 -0.00002 1.84092 R7 2.55555 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54029 0.00000 0.00001 0.00000 0.00001 2.54030 R9 2.73545 0.00000 -0.00001 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49709 -0.00001 -0.00001 0.00000 -0.00001 2.49708 R13 2.46210 0.00000 0.00001 0.00000 0.00001 2.46211 R14 2.60715 0.00000 -0.00001 0.00000 -0.00001 2.60714 R15 2.19177 -0.00001 -0.00001 0.00000 -0.00001 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00001 0.00000 0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95526 R22 2.88412 0.00001 0.00002 0.00000 0.00001 2.88413 R23 2.90167 0.00001 0.00003 0.00000 0.00003 2.90170 R24 2.84679 0.00001 0.00001 0.00000 0.00001 2.84681 R25 2.06383 0.00000 0.00001 0.00000 0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78675 0.00001 0.00001 0.00001 0.00002 2.78677 R32 2.71264 0.00001 0.00002 0.00000 0.00002 2.71266 R33 2.64602 0.00001 0.00001 0.00000 0.00002 2.64603 R34 2.64527 0.00001 0.00002 0.00000 0.00002 2.64529 R35 2.61842 -0.00001 -0.00002 0.00000 -0.00002 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64496 0.00001 0.00002 0.00000 0.00002 2.64497 R38 2.04820 0.00000 0.00001 0.00000 0.00001 2.04821 R39 2.64393 0.00001 0.00001 0.00000 0.00001 2.64393 R40 2.61942 -0.00001 -0.00001 0.00000 -0.00001 2.61941 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63592 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61787 0.00000 0.00001 0.00000 0.00001 2.61788 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61595 0.00000 -0.00001 0.00000 -0.00001 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86099 -0.00002 -0.00006 0.00000 -0.00007 1.86093 A3 1.91278 0.00001 0.00002 0.00000 0.00002 1.91280 A4 2.11269 0.00000 -0.00001 -0.00001 -0.00002 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00001 2.25583 A6 1.78830 -0.00001 -0.00001 0.00000 -0.00002 1.78829 A7 1.78568 0.00000 0.00001 0.00000 0.00001 1.78569 A8 1.95773 0.00001 0.00002 0.00000 0.00002 1.95775 A9 2.00903 0.00000 0.00001 0.00000 0.00001 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 -0.00001 2.15139 A12 1.92897 0.00000 -0.00002 0.00000 -0.00002 1.92895 A13 2.14434 0.00000 0.00002 0.00000 0.00002 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 -0.00001 -0.00001 -0.00001 1.95450 A16 1.90087 0.00000 0.00004 0.00000 0.00004 1.90091 A17 1.86006 0.00000 -0.00002 -0.00001 -0.00003 1.86003 A18 1.93121 0.00000 0.00001 0.00001 0.00002 1.93123 A19 1.91790 0.00000 -0.00003 0.00000 -0.00003 1.91787 A20 1.89717 0.00000 0.00001 0.00001 0.00001 1.89718 A21 1.91367 0.00000 0.00000 -0.00001 -0.00001 1.91366 A22 1.92942 0.00000 0.00001 0.00000 0.00001 1.92943 A23 1.86950 0.00000 0.00002 0.00000 0.00002 1.86952 A24 1.91512 0.00000 -0.00003 0.00000 -0.00003 1.91510 A25 1.90805 0.00000 0.00000 0.00001 0.00000 1.90805 A26 1.92749 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94402 A28 1.92665 0.00000 0.00001 0.00000 0.00001 1.92666 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88490 A30 1.91485 0.00000 0.00002 0.00000 0.00002 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88994 0.00000 -0.00003 0.00000 -0.00002 1.88992 A33 1.92276 -0.00001 -0.00004 0.00000 -0.00004 1.92273 A34 1.92543 0.00000 0.00001 0.00000 0.00001 1.92544 A35 1.92868 0.00001 0.00006 0.00000 0.00006 1.92874 A36 1.89874 0.00000 -0.00001 0.00000 -0.00001 1.89872 A37 1.89660 0.00000 -0.00001 0.00000 -0.00002 1.89658 A38 1.89089 0.00000 -0.00001 0.00000 -0.00001 1.89088 A39 1.98475 0.00000 -0.00001 0.00000 -0.00001 1.98474 A40 2.14616 0.00000 0.00001 0.00000 0.00001 2.14617 A41 2.15218 0.00000 -0.00001 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00001 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99296 0.00000 -0.00001 -0.00001 -0.00002 1.99294 A46 2.08174 0.00000 0.00001 0.00001 0.00002 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11341 0.00000 -0.00002 0.00000 -0.00002 2.11340 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09044 A50 2.07935 0.00000 0.00001 -0.00001 0.00000 2.07935 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10021 0.00000 0.00001 0.00000 0.00001 2.10022 A53 2.07649 0.00000 -0.00001 0.00000 -0.00001 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09298 0.00000 -0.00001 0.00000 0.00000 2.09297 A59 2.09835 0.00000 0.00000 0.00000 0.00000 2.09835 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A61 2.09558 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08518 0.00000 0.00002 0.00000 0.00002 2.08520 A65 2.09168 0.00000 -0.00002 0.00000 -0.00002 2.09166 A66 2.09916 0.00001 0.00001 0.00000 0.00001 2.09917 A67 2.13979 0.00000 -0.00001 0.00000 -0.00001 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07602 0.00000 0.00000 0.00000 -0.00001 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10239 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11870 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08383 0.00000 -0.00001 0.00000 -0.00001 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14766 0.00000 0.00001 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00001 0.00000 0.00001 3.14140 A85 3.14198 0.00000 0.00002 0.00000 0.00002 3.14200 D1 0.00024 0.00000 -0.00002 0.00000 -0.00002 0.00022 D2 3.12759 0.00000 0.00010 0.00000 0.00010 3.12769 D3 0.00808 0.00000 0.00001 0.00000 0.00002 0.00809 D4 -3.11294 0.00000 -0.00004 0.00000 -0.00005 -3.11299 D5 1.26208 0.00000 -0.00005 0.00002 -0.00004 1.26204 D6 -0.85158 0.00000 -0.00002 0.00002 0.00000 -0.85158 D7 -2.95246 0.00000 -0.00005 0.00002 -0.00002 -2.95248 D8 0.00517 0.00000 -0.00002 0.00001 -0.00001 0.00516 D9 3.08645 0.00000 0.00007 -0.00001 0.00006 3.08651 D10 -0.00621 0.00000 0.00001 -0.00002 -0.00001 -0.00622 D11 -3.14043 0.00000 -0.00001 -0.00001 -0.00002 -3.14045 D12 -3.08106 0.00000 -0.00009 0.00001 -0.00009 -3.08115 D13 0.06791 0.00000 -0.00012 0.00002 -0.00010 0.06781 D14 -1.58400 0.00000 -0.00005 -0.00004 -0.00009 -1.58409 D15 2.55755 0.00000 -0.00008 -0.00005 -0.00013 2.55742 D16 0.51375 0.00000 -0.00010 -0.00005 -0.00015 0.51360 D17 1.48419 0.00000 0.00007 -0.00007 0.00000 1.48419 D18 -0.65745 0.00000 0.00004 -0.00008 -0.00004 -0.65749 D19 -2.70125 0.00000 0.00002 -0.00008 -0.00006 -2.70131 D20 -0.00266 0.00000 0.00003 0.00000 0.00003 -0.00263 D21 3.13198 0.00000 0.00003 0.00000 0.00002 3.13200 D22 -0.00089 0.00000 -0.00002 -0.00001 -0.00003 -0.00093 D23 -3.13540 0.00000 -0.00002 -0.00001 -0.00003 -3.13543 D24 0.00422 0.00000 0.00000 0.00002 0.00002 0.00424 D25 3.13809 0.00000 0.00003 0.00001 0.00004 3.13813 D26 -0.00850 0.00000 0.00002 0.00000 0.00002 -0.00848 D27 -3.13580 0.00000 -0.00010 0.00000 -0.00010 -3.13589 D28 0.01513 0.00000 -0.00001 0.00000 -0.00001 0.01513 D29 -3.13644 0.00000 0.00007 0.00000 0.00007 -3.13636 D30 0.95128 0.00000 -0.00008 0.00000 -0.00008 0.95120 D31 3.07354 0.00000 -0.00008 -0.00001 -0.00009 3.07345 D32 -1.09335 0.00000 -0.00010 -0.00001 -0.00010 -1.09345 D33 3.07559 0.00000 -0.00002 0.00000 -0.00002 3.07557 D34 -1.08533 0.00000 -0.00003 0.00000 -0.00003 -1.08536 D35 1.03096 0.00000 -0.00004 0.00000 -0.00004 1.03092 D36 -1.11241 0.00000 -0.00002 0.00001 -0.00001 -1.11242 D37 1.00985 0.00000 -0.00003 0.00001 -0.00002 1.00983 D38 3.12615 0.00000 -0.00004 0.00001 -0.00003 3.12612 D39 -1.04166 0.00000 -0.00003 -0.00001 -0.00004 -1.04170 D40 1.09009 0.00000 0.00000 -0.00001 -0.00001 1.09008 D41 -3.12997 0.00000 -0.00003 0.00000 -0.00003 -3.13000 D42 3.12874 0.00000 -0.00002 0.00000 -0.00002 3.12872 D43 -1.02270 0.00000 0.00001 0.00000 0.00001 -1.02269 D44 1.04043 0.00000 -0.00002 0.00001 -0.00001 1.04042 D45 1.02418 0.00000 0.00000 -0.00001 -0.00001 1.02417 D46 -3.12726 0.00000 0.00003 -0.00001 0.00002 -3.12723 D47 -1.06413 0.00000 0.00000 0.00000 0.00000 -1.06413 D48 -0.02912 0.00000 0.00004 -0.00001 0.00004 -0.02908 D49 -3.13865 0.00000 0.00003 0.00001 0.00004 -3.13860 D50 2.04318 0.00000 0.00005 -0.00001 0.00004 2.04322 D51 -1.06635 0.00000 0.00004 0.00001 0.00004 -1.06631 D52 -2.13123 0.00000 0.00002 -0.00001 0.00001 -2.13122 D53 1.04243 0.00000 0.00000 0.00001 0.00002 1.04245 D54 1.00675 0.00000 0.00003 0.00001 0.00004 1.00679 D55 3.10332 0.00000 0.00000 0.00001 0.00001 3.10334 D56 -1.08925 0.00000 0.00004 0.00001 0.00004 -1.08920 D57 -1.13180 0.00000 0.00000 0.00001 0.00001 -1.13179 D58 0.96477 0.00000 -0.00003 0.00001 -0.00002 0.96476 D59 3.05538 0.00000 0.00001 0.00001 0.00002 3.05540 D60 3.08471 0.00000 0.00002 0.00001 0.00003 3.08474 D61 -1.10190 0.00000 0.00000 0.00000 0.00000 -1.10190 D62 0.98871 0.00000 0.00003 0.00000 0.00004 0.98875 D63 2.36969 0.00000 -0.00010 0.00000 -0.00011 2.36959 D64 -0.78750 0.00000 0.00003 0.00000 0.00002 -0.78748 D65 -1.76466 0.00000 -0.00008 -0.00001 -0.00009 -1.76475 D66 1.36133 0.00000 0.00005 -0.00001 0.00004 1.36137 D67 0.30965 0.00000 -0.00009 0.00000 -0.00009 0.30956 D68 -2.84754 0.00000 0.00004 0.00000 0.00004 -2.84751 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13777 0.00000 -0.00009 0.00000 -0.00010 3.13768 D71 3.10430 0.00000 0.00006 0.00001 0.00006 3.10436 D72 -0.02646 0.00000 -0.00003 0.00000 -0.00002 -0.02648 D73 2.83201 0.00000 0.00004 0.00005 0.00008 2.83209 D74 -0.30744 0.00000 0.00006 0.00003 0.00009 -0.30735 D75 -0.32091 0.00000 0.00013 0.00005 0.00017 -0.32074 D76 2.82282 0.00000 0.00015 0.00004 0.00018 2.82301 D77 3.13241 0.00000 0.00004 0.00000 0.00004 3.13245 D78 -0.02779 0.00000 0.00002 -0.00001 0.00001 -0.02778 D79 -0.01131 0.00000 0.00002 0.00001 0.00003 -0.01128 D80 3.11167 0.00000 0.00000 0.00000 0.00001 3.11168 D81 -3.13605 0.00000 -0.00004 0.00001 -0.00003 -3.13608 D82 -0.00090 0.00000 -0.00003 0.00000 -0.00003 -0.00092 D83 0.00764 0.00000 -0.00002 0.00000 -0.00002 0.00762 D84 -3.14039 0.00000 -0.00001 -0.00001 -0.00002 -3.14041 D85 0.00728 0.00000 0.00000 -0.00001 -0.00002 0.00727 D86 3.13918 0.00000 0.00001 0.00000 0.00000 3.13918 D87 -3.11595 0.00000 0.00001 -0.00001 0.00001 -3.11594 D88 0.01595 0.00000 0.00002 0.00000 0.00003 0.01597 D89 3.13808 0.00000 0.00001 0.00001 0.00002 3.13810 D90 0.00049 0.00000 -0.00001 0.00001 0.00000 0.00049 D91 0.00617 0.00000 -0.00001 0.00001 0.00000 0.00617 D92 -3.13142 0.00000 -0.00002 0.00000 -0.00002 -3.13144 D93 3.14150 0.00000 -0.00001 -0.00001 -0.00002 3.14148 D94 0.00301 0.00000 0.00000 0.00000 -0.00001 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00001 -0.00409 D96 3.14060 0.00000 0.00001 0.00000 0.00001 3.14061 D97 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 D98 -3.13516 0.00000 -0.00001 0.00001 0.00000 -3.13516 D99 3.13845 0.00000 0.00001 -0.00001 0.00000 3.13845 D100 0.00332 0.00000 -0.00001 0.00000 -0.00001 0.00332 D101 -3.10953 0.00000 -0.00002 0.00001 -0.00001 -3.10954 D102 0.02707 0.00000 -0.00002 0.00000 -0.00002 0.02705 D103 0.00172 0.00000 -0.00001 -0.00001 -0.00002 0.00170 D104 3.13832 0.00000 -0.00001 -0.00001 -0.00002 3.13830 D105 -0.02230 0.00000 0.00000 -0.00001 -0.00001 -0.02231 D106 3.10856 0.00000 0.00000 -0.00001 0.00000 3.10856 D107 -3.13279 0.00000 -0.00001 0.00001 0.00000 -3.13279 D108 -0.00192 0.00000 -0.00001 0.00001 0.00000 -0.00192 D109 3.13922 0.00000 0.00002 0.00000 0.00002 3.13924 D110 -0.00039 0.00000 0.00002 0.00000 0.00002 -0.00038 D111 0.00266 0.00000 0.00003 0.00000 0.00003 0.00269 D112 -3.13696 0.00000 0.00002 0.00000 0.00002 -3.13693 D113 -3.14045 0.00000 -0.00001 0.00001 0.00000 -3.14046 D114 0.00054 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 -0.00001 0.00001 0.00000 -0.00084 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00068 0.00000 -0.00001 -0.00001 -0.00002 0.00066 D118 3.14115 0.00000 0.00002 -0.00001 0.00001 3.14116 D119 -3.14030 0.00000 -0.00002 0.00000 -0.00002 -3.14032 D120 0.00017 0.00000 0.00001 0.00000 0.00001 0.00018 D121 3.13178 0.00000 0.00002 0.00000 0.00002 3.13180 D122 0.00072 0.00000 0.00002 0.00000 0.00002 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 -0.00001 -0.00872 D124 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000877 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-4.959094D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992857 7.927269 6.676619 2 9 0 -2.008231 10.811960 2.835802 3 9 0 2.410636 9.471229 -0.001271 4 8 0 1.072970 8.393599 4.469785 5 7 0 1.117557 11.168669 5.085033 6 7 0 2.150439 10.905471 5.917311 7 7 0 2.702098 12.547871 4.464123 8 7 0 -0.511181 7.358218 6.486005 9 7 0 3.789569 4.282707 11.979387 10 6 0 3.071519 11.757069 5.506352 11 6 0 1.466700 12.143116 4.227359 12 6 0 -0.104999 10.395918 5.144845 13 6 0 -0.064659 9.168962 4.192744 14 6 0 -1.365123 8.319001 4.371656 15 6 0 -1.373238 7.103721 3.433131 16 6 0 -1.499120 7.858972 5.799890 17 6 0 -2.209175 7.235621 8.040155 18 6 0 -0.890786 7.007287 7.765126 19 6 0 2.997873 4.745078 11.269010 20 6 0 0.109882 6.429485 8.681386 21 6 0 -0.108327 6.399011 10.064163 22 6 0 0.832854 5.844331 10.916453 23 6 0 2.017658 5.316978 10.389974 24 6 0 2.251549 5.349789 9.010943 25 6 0 1.300936 5.903301 8.167548 26 6 0 0.061696 9.652649 2.750726 27 6 0 1.187185 9.326299 1.996227 28 6 0 1.312081 9.800881 0.700738 29 6 0 0.351345 10.601345 0.105448 30 6 0 -0.777152 10.933129 0.846806 31 6 0 -0.900406 10.457880 2.141111 32 1 0 4.041861 11.814075 5.978960 33 1 0 0.798913 12.522126 3.467193 34 1 0 0.906301 7.948054 5.319915 35 1 0 -2.219949 8.956329 4.135333 36 1 0 -2.757659 7.021949 8.945372 37 1 0 -1.011584 6.826149 10.485618 38 1 0 0.658241 5.826198 11.986009 39 1 0 3.170435 4.941458 8.606061 40 1 0 1.475906 5.925080 7.098421 41 1 0 1.960865 8.706630 2.429080 42 1 0 0.483647 10.955192 -0.909701 43 1 0 -1.560784 11.556277 0.432867 44 1 0 -0.945951 11.045316 4.899831 45 1 0 -0.211046 10.061053 6.177041 46 1 0 -0.493668 6.482375 3.614221 47 1 0 -2.269500 6.501845 3.599612 48 1 0 -1.364682 7.426083 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903347 0.000000 3 F 8.727873 5.419680 0.000000 4 O 4.649573 4.244076 4.789675 0.000000 5 N 5.471318 3.867407 5.515781 2.842804 0.000000 6 N 5.991639 5.176773 6.095438 3.092858 1.352333 7 N 7.660131 5.277500 5.430508 4.462293 2.190547 8 N 2.553207 5.243422 7.422033 2.765265 4.374362 9 N 9.348983 12.643211 13.128534 8.981841 10.103872 10 C 7.267293 5.816265 5.999646 4.047419 2.083673 11 C 6.607564 3.972852 5.090315 3.777920 1.344267 12 C 4.096375 3.021103 5.802239 2.419215 1.447537 13 C 4.035565 2.884131 4.879366 1.404329 2.488502 14 C 2.848829 2.997880 5.891220 2.441208 3.846195 15 C 3.717744 3.809338 5.631865 2.953366 5.045458 16 C 1.733369 4.214873 7.179069 2.944597 4.279266 17 C 1.718070 6.317901 9.539661 4.986074 5.938751 18 C 2.539668 6.326331 8.791321 4.078906 5.341670 19 C 8.191779 11.532005 12.235219 7.952761 9.112611 20 C 3.986155 7.606796 9.483364 4.745825 6.033989 21 C 4.704417 8.679457 10.821121 6.055651 7.003154 22 C 6.078724 9.901820 11.612084 6.936566 7.901588 23 C 6.760761 10.171929 11.197777 6.738446 7.949520 24 C 6.292557 9.279731 9.911185 5.592489 7.110420 25 C 4.975538 7.966997 8.982825 4.463967 6.104066 26 C 5.264966 2.373992 3.622695 2.358612 2.976936 27 C 6.429316 3.622535 2.346878 2.646028 3.597207 28 C 7.599610 4.074953 1.344735 4.030302 4.596816 29 C 7.843129 3.614802 2.351432 4.943919 5.070030 30 C 6.923241 2.342294 3.608099 4.795638 4.648437 31 C 5.599391 1.354712 4.065253 3.684860 3.639241 32 H 8.067295 6.891102 6.626687 4.774052 3.125253 33 H 6.766878 3.347145 4.892430 4.257351 2.133257 34 H 4.128500 4.781974 5.735687 0.974171 3.236071 35 H 2.848593 2.275297 6.230484 3.357356 4.115255 36 H 2.454009 7.228601 10.618506 6.048638 6.864022 37 H 4.432424 8.683299 11.343848 6.556867 7.249624 38 H 6.777509 10.756123 12.651166 7.953437 8.739361 39 H 7.115053 9.725084 9.756141 5.781471 7.442452 40 H 4.914928 7.361436 7.990903 3.628453 5.628265 41 H 6.571785 4.511270 2.587182 2.247404 3.718452 42 H 8.877311 4.500974 2.596281 5.987315 6.031936 43 H 7.362402 2.555055 4.506449 5.765059 5.382044 44 H 4.131467 2.333048 6.145342 3.360445 2.075471 45 H 3.541339 3.867508 6.737407 2.709949 2.045601 46 H 4.208557 4.652434 5.517246 2.615171 5.169205 47 H 3.467428 4.385061 6.609635 3.938025 5.954652 48 H 4.613154 3.475266 4.914431 3.347485 5.237761 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471089 6.430059 0.000000 9 N 9.126693 11.223846 7.624466 0.000000 10 C 1.320036 1.359442 5.757200 9.913721 0.000000 11 C 2.203452 1.321397 5.648783 11.281653 2.088133 12 C 2.437898 3.601954 3.345342 9.962429 3.474721 13 C 3.300948 4.375570 2.955879 9.968068 4.273111 14 C 4.630125 5.868064 2.474427 10.036937 5.726399 15 C 5.748109 6.878232 3.182444 10.375509 6.760752 16 C 4.755442 6.435858 1.302893 8.885161 6.014322 17 C 6.081160 8.070229 2.305124 7.760295 7.399283 18 C 5.278192 7.382649 1.379640 6.862147 6.585010 19 C 8.204223 10.357487 6.482214 1.159830 9.076434 20 C 5.642556 7.870167 2.463323 5.387539 6.872793 21 C 6.527373 8.778805 3.726337 4.831192 7.719705 22 C 7.234818 9.490210 4.871053 3.508655 8.321135 23 C 7.159162 9.373899 5.079633 2.595307 8.150777 24 C 6.359747 8.525781 4.247562 3.509392 7.348996 25 C 5.550399 7.734916 2.868474 4.832157 6.669598 26 C 3.994956 4.276652 4.420962 11.309355 4.591416 27 C 4.335498 4.331742 5.188053 11.483628 4.666941 28 C 5.397740 4.862217 6.539128 12.798286 5.478706 29 C 6.091550 5.321000 7.209253 13.882976 6.156689 30 C 5.855047 5.272338 6.682162 13.748361 6.099387 31 C 4.875211 4.768907 5.351401 12.526784 5.365532 32 H 2.099247 2.151314 6.390770 9.632771 1.080819 33 H 3.231605 2.148638 6.123358 12.218408 3.147733 34 H 3.263599 5.011545 1.927933 8.129980 4.385377 35 H 5.106358 6.101952 3.316549 10.930975 6.141944 36 H 6.952721 8.968074 3.347869 7.718477 8.259996 37 H 6.892655 9.098788 4.065761 5.634849 8.110413 38 H 8.053246 10.292570 5.827922 3.491078 9.109615 39 H 6.621120 8.673667 4.887706 3.492365 7.488026 40 H 5.162782 7.232180 2.525362 5.645729 6.252421 41 H 4.127783 4.409756 4.938407 10.682866 4.473068 42 H 7.027714 6.027946 8.283983 14.885556 6.964613 43 H 6.654010 5.950331 7.440822 14.657872 6.873049 44 H 3.262277 3.969354 4.037284 10.875576 4.124867 45 H 2.521332 4.195802 2.736942 9.113804 3.755200 46 H 5.644404 6.908363 3.002424 9.651977 6.641770 47 H 6.655788 7.875188 3.486592 10.576272 7.731722 48 H 6.075145 6.861144 4.184984 11.331914 6.939153 11 12 13 14 15 11 C 0.000000 12 C 2.522840 0.000000 13 C 3.345423 1.553559 0.000000 14 C 4.760662 2.549376 1.563858 0.000000 15 C 5.838797 3.921347 2.560198 1.535514 0.000000 16 C 5.442687 2.967955 2.521244 1.506465 2.487530 17 C 7.220318 4.774710 4.810336 3.917145 4.684108 18 C 6.667105 4.355015 4.256435 3.668955 4.359845 19 C 10.327648 8.891862 8.889510 8.909666 9.277435 20 C 7.370542 5.318448 5.261473 4.931499 5.495309 21 C 8.339289 6.338373 6.492157 6.137633 6.787283 22 C 9.209801 7.409992 7.554268 7.334130 7.902722 23 C 9.212901 7.603465 7.588114 7.528313 7.942814 24 C 8.345535 6.779635 6.570079 6.589349 6.879488 25 C 7.381590 5.594372 5.322448 5.229940 5.568385 26 C 3.218215 2.512378 1.526216 2.538079 3.003623 27 C 3.604239 3.567579 2.533092 3.629268 3.682433 28 C 4.236393 4.702368 3.806420 4.779019 4.685251 29 C 4.539959 5.064186 4.350951 5.133799 5.126504 30 C 4.234038 4.383323 3.849056 4.427634 4.659266 31 C 3.577100 3.107882 2.563002 3.125075 3.625365 32 H 3.131745 4.461318 5.201028 6.635845 7.615246 33 H 1.080482 2.855229 3.537781 4.813249 5.837681 34 H 4.371073 2.654320 1.924550 2.489209 3.077198 35 H 4.873958 2.750372 2.166514 1.092136 2.154568 36 H 8.144398 5.732738 5.869360 4.953825 5.684023 37 H 8.577753 6.487604 6.781276 6.303502 7.067207 38 H 10.037615 8.262348 8.510677 8.263561 8.883169 39 H 8.598816 7.242901 6.914838 7.064649 7.216616 40 H 6.848873 5.128754 4.619423 4.608422 4.789694 41 H 3.909916 3.807475 2.725254 3.871183 3.833233 42 H 5.363483 6.108750 5.433802 6.185482 6.094427 43 H 4.889602 5.066406 4.698333 5.102185 5.372337 44 H 2.734643 1.090390 2.190286 2.808464 4.227288 45 H 3.309242 1.090326 2.180525 2.761531 4.198279 46 H 6.021874 4.220153 2.781454 2.169409 1.092020 47 H 6.795381 4.715572 3.510932 2.171636 1.092363 48 H 5.800406 4.242456 2.824753 2.173956 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431364 0.000000 18 C 2.226564 1.365989 0.000000 19 C 7.735021 6.613747 5.702321 0.000000 20 C 3.596572 2.537529 1.474694 4.227709 0.000000 21 C 4.716971 3.034813 2.503560 3.719627 1.400220 22 C 5.972947 4.411657 3.775482 2.453561 2.420872 23 C 6.316512 5.202784 4.266851 1.435477 2.792232 24 C 5.538445 4.939317 3.764789 2.453883 2.420969 25 C 4.155811 3.756619 2.486841 3.720234 1.399825 26 C 3.866630 6.243152 5.748859 10.259949 6.750099 27 C 4.882329 7.241220 6.555607 10.500032 7.365016 28 C 6.138014 8.535036 7.909638 11.836022 8.746561 29 C 6.585705 8.991326 8.551656 12.881192 9.539887 30 C 5.874072 8.213801 7.955394 12.695082 9.080213 31 C 4.527632 6.847960 6.598199 11.452127 7.747505 32 H 6.810093 8.017868 7.115238 8.890740 7.194260 33 H 5.698021 7.609711 7.193105 11.233265 8.048779 34 H 2.454457 4.196839 3.177047 7.072868 3.773569 35 H 2.120032 4.267152 4.329068 9.790283 5.699091 36 H 3.489783 1.079772 2.208712 6.611322 2.939982 37 H 4.822910 2.753576 2.729190 4.584791 2.161084 38 H 6.859623 5.077234 4.648688 2.675217 3.403702 39 H 6.179904 5.875682 4.633394 2.675751 3.403951 40 H 3.778478 4.022959 2.686429 4.593756 2.150865 41 H 4.904323 7.144037 6.284352 9.742364 6.906725 42 H 7.650919 10.059147 9.629520 13.899923 10.611817 43 H 6.517576 8.772645 8.654723 13.586602 9.854601 44 H 3.356917 5.096190 4.951630 9.788421 6.059772 45 H 2.578864 3.930239 3.508496 8.030248 4.423010 46 H 2.771841 4.806167 4.202767 8.590975 5.103256 47 H 2.697500 4.501166 4.416768 9.468427 5.611695 48 H 3.440342 5.716546 5.412661 10.250105 6.538720 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407646 1.399658 0.000000 24 C 2.789113 2.426569 1.399109 0.000000 25 C 2.414311 2.789097 2.407622 1.386130 0.000000 26 C 8.006337 9.043068 8.998997 7.905718 6.703379 27 C 8.679802 9.582280 9.339129 8.133372 7.057978 28 C 10.063002 10.965618 10.699744 9.473876 8.422856 29 C 10.818823 11.821120 11.682150 10.511778 9.379275 30 C 10.293941 11.396744 11.420340 10.344073 9.122000 31 C 8.937369 10.064574 10.148286 9.122610 7.868166 32 H 7.952098 8.385369 8.109668 7.361055 6.873124 33 H 9.046305 10.004278 10.066002 9.180726 8.133524 34 H 5.092828 5.979322 5.819208 4.710028 3.527856 35 H 6.793368 8.061496 8.385864 7.534785 6.162496 36 H 2.942568 4.261893 5.272329 5.281343 4.281189 37 H 1.084410 2.133434 3.385714 3.873286 3.401889 38 H 2.146912 1.083867 2.157463 3.408315 3.872938 39 H 3.873087 3.408428 2.156909 1.083981 2.147664 40 H 3.395589 3.872648 3.390811 2.142504 1.083568 41 H 8.240216 9.027772 8.652676 7.394174 6.420606 42 H 11.896845 12.888009 12.721057 11.531054 10.420461 43 H 11.021292 12.176264 12.283243 11.253344 9.998543 44 H 6.997149 8.149487 8.469859 7.717790 6.493596 45 H 5.341425 6.429035 6.724743 6.024232 4.851299 46 H 6.461980 7.449118 7.319545 6.159836 4.928358 47 H 6.817013 7.974528 8.117429 7.144902 5.828577 48 H 7.844306 8.946471 8.938427 7.825030 6.542916 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385322 0.000000 29 C 2.825140 2.428872 1.384964 0.000000 30 C 2.442991 2.785981 2.380801 1.390396 0.000000 31 C 1.394872 2.378971 2.720555 2.394032 1.384297 32 H 5.561921 5.495486 6.274095 7.041929 7.094924 33 H 3.048067 3.539465 3.914306 3.897570 3.446059 34 H 3.196832 3.609066 4.993437 5.876955 5.635014 35 H 2.758243 4.039952 4.998494 5.055454 4.099245 36 H 7.296779 8.316396 9.605167 10.031064 9.209045 37 H 8.304793 9.118942 10.487723 11.129134 10.479930 38 H 10.014392 10.598407 11.982610 12.807964 12.337865 39 H 8.132929 8.176186 9.463699 10.594433 10.568330 40 H 5.898917 6.138733 7.481913 8.487272 8.321029 41 H 2.145985 1.081634 2.146036 3.402906 3.867509 42 H 3.908118 3.404802 2.147615 1.083161 2.162272 43 H 3.410089 3.868879 3.377354 2.162253 1.083392 44 H 2.752004 3.992018 4.927444 4.986602 4.058089 45 H 3.461332 4.469242 5.690123 6.121475 5.430690 46 H 3.332370 3.678460 4.770911 5.476445 5.248634 47 H 4.010318 4.743106 5.666995 5.990318 5.425985 48 H 2.668822 3.205861 3.956865 4.271314 3.876157 31 32 33 34 35 31 C 0.000000 32 H 6.402683 0.000000 33 H 2.984509 4.162574 0.000000 34 H 4.434885 5.021175 4.936218 0.000000 35 H 2.823610 7.125723 4.719624 3.491888 0.000000 36 H 7.845571 8.831622 8.538828 5.237004 5.212238 37 H 9.101243 8.409916 9.218478 5.623295 6.806168 38 H 10.991081 9.131713 10.836303 7.000044 8.928314 39 H 9.423281 7.409043 9.460371 4.996467 8.072349 40 H 7.125171 6.520551 7.560764 2.753173 5.623851 41 H 3.366998 5.156394 4.121386 3.169301 4.522483 42 H 3.386795 7.800783 4.659601 6.930341 6.062777 43 H 2.135573 7.887663 3.963353 6.556600 4.571923 44 H 2.820938 5.160792 2.697771 3.633227 2.563474 45 H 4.113566 4.604296 3.797391 2.539270 3.069964 46 H 4.259123 7.388507 6.178266 2.649059 3.061380 47 H 4.433041 8.585707 6.758437 3.890588 2.512756 48 H 3.077184 7.833844 5.640225 3.743916 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336551 0.000000 38 H 4.726908 2.457517 0.000000 39 H 6.291731 4.957225 4.303247 0.000000 40 H 4.747359 4.297980 4.956497 2.472229 0.000000 41 H 8.219774 8.790875 10.066211 7.334485 5.456644 42 H 11.094996 12.212208 13.879351 11.572966 9.508766 43 H 9.718815 11.123557 13.085601 11.530019 9.239127 44 H 5.986332 7.000478 8.945755 8.242442 6.075854 45 H 4.835808 5.446953 7.241115 6.598848 4.560813 46 H 5.817041 6.899458 8.476101 6.381108 4.040971 47 H 5.393140 7.007468 8.908413 7.555940 5.157751 48 H 6.714361 8.125951 9.937004 8.086147 5.700483 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518629 0.000000 44 H 4.474778 5.983522 4.537936 0.000000 45 H 4.538598 7.176629 6.087119 1.772040 0.000000 46 H 3.518039 6.436389 6.083110 4.762120 4.410766 47 H 4.911946 6.909849 6.006482 4.907696 4.852663 48 H 3.563794 5.172613 4.574443 4.424449 4.755955 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774568 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319517 0.0729766 0.0655435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4907660013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4483102288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000016 -0.000029 0.000057 Rot= 1.000000 0.000002 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3665 3569. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3673 3512. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 0.000000948 0.000002466 2 9 -0.000000181 0.000002241 0.000001232 3 9 -0.000001920 -0.000000446 -0.000000428 4 8 0.000000120 0.000000118 -0.000002021 5 7 0.000001160 -0.000002889 -0.000000506 6 7 0.000000977 -0.000000267 -0.000000565 7 7 0.000002977 -0.000002709 -0.000002296 8 7 0.000001608 0.000000300 -0.000000629 9 7 0.000000033 -0.000003286 -0.000001891 10 6 0.000002368 -0.000000839 0.000000132 11 6 0.000000875 0.000001650 0.000002236 12 6 0.000002935 0.000001570 0.000000076 13 6 0.000000323 -0.000001049 0.000001381 14 6 -0.000000595 0.000000988 -0.000000533 15 6 -0.000002587 0.000000218 0.000000290 16 6 0.000000098 0.000001171 0.000001626 17 6 0.000000032 0.000001379 0.000001681 18 6 -0.000001107 0.000000855 0.000000071 19 6 0.000000618 -0.000002414 -0.000001202 20 6 -0.000000971 -0.000000920 -0.000000480 21 6 0.000000410 0.000000995 -0.000000111 22 6 -0.000001625 -0.000000787 0.000000104 23 6 0.000000054 -0.000002201 -0.000001257 24 6 -0.000000510 -0.000001357 -0.000003480 25 6 -0.000000710 -0.000001577 -0.000000732 26 6 0.000000886 0.000001948 0.000000473 27 6 -0.000001070 -0.000000122 0.000000028 28 6 -0.000000807 -0.000000081 -0.000001185 29 6 -0.000000972 0.000001415 0.000001363 30 6 -0.000000356 0.000001419 0.000000002 31 6 -0.000000159 0.000000642 -0.000000328 32 1 0.000002209 -0.000002382 -0.000000638 33 1 0.000001777 0.000000110 0.000000804 34 1 0.000000010 -0.000001149 0.000001233 35 1 -0.000000200 0.000001169 0.000001516 36 1 0.000000300 0.000001143 0.000001214 37 1 0.000000809 0.000000075 0.000000261 38 1 0.000000601 -0.000001093 -0.000000483 39 1 -0.000000817 -0.000002215 -0.000001834 40 1 -0.000000662 -0.000000677 -0.000001274 41 1 -0.000001228 -0.000000707 -0.000000372 42 1 -0.000000834 0.000000766 0.000000214 43 1 -0.000000101 0.000001875 0.000001253 44 1 0.000001327 0.000000616 0.000000920 45 1 0.000000487 0.000000450 0.000000252 46 1 -0.000001924 0.000001207 0.000000179 47 1 -0.000001749 0.000002107 0.000000727 48 1 -0.000001843 0.000001792 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003480 RMS 0.000001302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002874 RMS 0.000000578 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= -4.53D-09 DEPred=-4.96D-09 R= 9.14D-01 Trust test= 9.14D-01 RLast= 5.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00005 0.00293 0.00395 0.00599 Eigenvalues --- 0.00896 0.00947 0.01254 0.01607 0.01743 Eigenvalues --- 0.01876 0.01910 0.01944 0.02055 0.02095 Eigenvalues --- 0.02107 0.02154 0.02174 0.02179 0.02211 Eigenvalues --- 0.02216 0.02228 0.02240 0.02248 0.02259 Eigenvalues --- 0.02273 0.02290 0.02331 0.02395 0.02489 Eigenvalues --- 0.02874 0.03240 0.03403 0.04054 0.04400 Eigenvalues --- 0.04832 0.05152 0.05327 0.05372 0.05548 Eigenvalues --- 0.05633 0.06205 0.06346 0.06637 0.06920 Eigenvalues --- 0.08094 0.08411 0.09168 0.09497 0.11716 Eigenvalues --- 0.14415 0.14599 0.15314 0.15565 0.15751 Eigenvalues --- 0.15930 0.15995 0.16004 0.16011 0.16019 Eigenvalues --- 0.16023 0.16083 0.16240 0.17395 0.17493 Eigenvalues --- 0.19179 0.19583 0.21604 0.21903 0.22108 Eigenvalues --- 0.22529 0.22797 0.23052 0.23297 0.23669 Eigenvalues --- 0.24095 0.24343 0.24636 0.24941 0.25026 Eigenvalues --- 0.25319 0.25677 0.25769 0.26281 0.26960 Eigenvalues --- 0.28633 0.29443 0.29572 0.30459 0.31663 Eigenvalues --- 0.32447 0.33247 0.33939 0.34302 0.34471 Eigenvalues --- 0.34611 0.34742 0.35057 0.35122 0.35444 Eigenvalues --- 0.35498 0.35517 0.35560 0.35598 0.35675 Eigenvalues --- 0.35735 0.36035 0.36108 0.36474 0.36938 Eigenvalues --- 0.37471 0.38913 0.40610 0.41242 0.42659 Eigenvalues --- 0.43353 0.43720 0.45596 0.45913 0.46362 Eigenvalues --- 0.46695 0.47142 0.47307 0.47662 0.47783 Eigenvalues --- 0.48104 0.48565 0.49713 0.50189 0.52494 Eigenvalues --- 0.53072 0.53733 0.54951 0.56619 0.59742 Eigenvalues --- 0.63115 0.66668 1.27934 Eigenvalue 1 is 1.85D-08 Eigenvector: D65 D67 D63 D66 D68 1 0.39537 0.37297 0.34811 0.29768 0.27528 D64 D73 D74 D75 D6 1 0.25041 -0.17967 -0.16333 -0.14234 0.13506 Eigenvalue 2 is 5.06D-05 Eigenvector: D76 D18 D19 D17 D75 1 0.32583 -0.32075 -0.30800 -0.28754 0.28187 D74 D73 D13 D15 D12 1 0.28070 0.23673 0.20749 -0.15574 0.14999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.74410238D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00999 -0.00455 0.49464 0.35276 0.16715 Iteration 1 RMS(Cart)= 0.00007313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00001 -0.00001 0.00000 3.27559 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00001 0.00001 2.54119 R5 2.65380 0.00000 0.00000 0.00001 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00001 0.00001 1.84093 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73545 0.00000 0.00000 0.00001 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00001 0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00001 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06053 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00001 0.00000 0.00000 2.95526 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 -0.00001 0.00000 -0.00001 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00001 0.00000 0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00000 0.00000 0.00001 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 -0.00002 -0.00001 1.86092 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00001 0.00000 0.00001 2.11268 A5 2.25583 0.00000 0.00000 0.00000 -0.00001 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 -0.00001 0.00000 -0.00001 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00001 0.00000 0.00001 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86003 0.00000 0.00001 0.00000 0.00001 1.86004 A18 1.93123 0.00000 -0.00001 0.00001 0.00000 1.93123 A19 1.91787 0.00000 0.00000 -0.00001 0.00000 1.91786 A20 1.89718 0.00000 -0.00001 0.00000 -0.00001 1.89717 A21 1.91366 0.00000 0.00001 -0.00001 0.00000 1.91366 A22 1.92943 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91510 0.00000 0.00000 0.00000 -0.00001 1.91509 A25 1.90805 0.00000 -0.00001 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94402 0.00000 0.00000 0.00001 0.00001 1.94404 A28 1.92666 0.00000 0.00000 0.00001 0.00001 1.92667 A29 1.88490 0.00000 0.00000 -0.00001 0.00000 1.88489 A30 1.91486 0.00000 0.00000 -0.00001 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88992 0.00000 0.00000 0.00000 -0.00001 1.88991 A33 1.92273 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89872 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08175 0.00000 -0.00001 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00000 -0.00001 2.11339 A49 2.09044 0.00000 -0.00001 0.00000 0.00000 2.09043 A50 2.07935 0.00000 0.00001 0.00000 0.00001 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00001 2.09585 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 -0.00001 2.09297 A59 2.09835 0.00000 0.00000 0.00001 0.00001 2.09836 A60 2.08799 0.00000 0.00000 0.00000 -0.00001 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00001 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08521 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00001 0.00000 0.00001 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11870 0.00000 0.00000 0.00000 0.00000 2.11870 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14200 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00022 0.00000 0.00000 0.00001 0.00002 0.00023 D2 3.12769 0.00000 0.00000 -0.00002 -0.00002 3.12767 D3 0.00809 0.00000 0.00000 -0.00001 -0.00002 0.00808 D4 -3.11299 0.00000 0.00000 -0.00001 -0.00001 -3.11300 D5 1.26204 0.00000 -0.00002 0.00003 0.00001 1.26205 D6 -0.85158 0.00000 -0.00002 0.00003 0.00001 -0.85157 D7 -2.95248 0.00000 -0.00002 0.00003 0.00001 -2.95247 D8 0.00516 0.00000 -0.00001 -0.00001 -0.00002 0.00514 D9 3.08651 0.00000 0.00001 0.00001 0.00003 3.08654 D10 -0.00622 0.00000 0.00002 0.00001 0.00003 -0.00619 D11 -3.14045 0.00000 0.00001 0.00001 0.00002 -3.14043 D12 -3.08115 0.00000 -0.00001 -0.00002 -0.00002 -3.08118 D13 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0.00000 0.00009 0.00010 -2.84741 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D71 3.10436 0.00000 0.00000 0.00001 0.00000 3.10436 D72 -0.02648 0.00000 -0.00001 0.00000 -0.00001 -0.02649 D73 2.83209 0.00000 -0.00005 -0.00007 -0.00012 2.83197 D74 -0.30735 0.00000 -0.00003 -0.00008 -0.00011 -0.30746 D75 -0.32074 0.00000 -0.00005 -0.00007 -0.00012 -0.32085 D76 2.82301 0.00000 -0.00003 -0.00007 -0.00010 2.82290 D77 3.13245 0.00000 0.00001 0.00000 0.00001 3.13246 D78 -0.02778 0.00000 0.00001 0.00000 0.00001 -0.02776 D79 -0.01128 0.00000 -0.00001 0.00000 -0.00001 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13608 0.00000 -0.00002 0.00000 -0.00002 -3.13610 D82 -0.00092 0.00000 0.00000 -0.00001 -0.00001 -0.00093 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14041 0.00000 0.00001 -0.00001 0.00001 -3.14040 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13918 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 -0.02230 D106 3.10856 0.00000 0.00001 0.00000 0.00001 3.10857 D107 -3.13279 0.00000 -0.00001 -0.00001 -0.00002 -3.13281 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 0.00269 0.00000 0.00000 -0.00001 -0.00001 0.00268 D112 -3.13693 0.00000 0.00000 -0.00001 -0.00001 -3.13694 D113 -3.14046 0.00000 -0.00001 0.00000 -0.00001 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00084 0.00000 -0.00001 0.00000 -0.00001 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00066 0.00000 0.00001 0.00000 0.00001 0.00067 D118 3.14116 0.00000 0.00001 0.00000 0.00001 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00001 0.00001 3.13180 D122 0.00074 0.00000 0.00001 0.00000 0.00001 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00001 -0.00872 D124 -3.13978 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.699318D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927103 6.676570 2 9 0 -2.008206 10.811983 2.835806 3 9 0 2.410632 9.471174 -0.001277 4 8 0 1.072967 8.393560 4.469781 5 7 0 1.117598 11.168635 5.085060 6 7 0 2.150486 10.905414 5.917320 7 7 0 2.702123 12.547878 4.464199 8 7 0 -0.511187 7.358234 6.486003 9 7 0 3.789647 4.282901 11.979396 10 6 0 3.071559 11.757036 5.506393 11 6 0 1.466718 12.143135 4.227439 12 6 0 -0.104969 10.395899 5.144864 13 6 0 -0.064652 9.168946 4.192750 14 6 0 -1.365141 8.319022 4.371657 15 6 0 -1.373326 7.103766 3.433095 16 6 0 -1.499142 7.858952 5.799882 17 6 0 -2.209217 7.235470 8.040106 18 6 0 -0.890809 7.007232 7.765100 19 6 0 2.997925 4.745221 11.269012 20 6 0 0.109871 6.429467 8.681365 21 6 0 -0.108317 6.399062 10.064148 22 6 0 0.832880 5.844424 10.916448 23 6 0 2.017681 5.317057 10.389967 24 6 0 2.251553 5.349803 9.010928 25 6 0 1.300918 5.903264 8.167526 26 6 0 0.061709 9.652650 2.750733 27 6 0 1.187185 9.326274 1.996227 28 6 0 1.312085 9.800855 0.700737 29 6 0 0.351366 10.601341 0.105452 30 6 0 -0.777125 10.933142 0.846813 31 6 0 -0.900384 10.457892 2.141116 32 1 0 4.041903 11.814024 5.978997 33 1 0 0.798914 12.522184 3.467309 34 1 0 0.906275 7.948006 5.319908 35 1 0 -2.219947 8.956388 4.135372 36 1 0 -2.757710 7.021729 8.945302 37 1 0 -1.011571 6.826216 10.485594 38 1 0 0.658284 5.826340 11.986007 39 1 0 3.170435 4.941462 8.606048 40 1 0 1.475871 5.924996 7.098396 41 1 0 1.960849 8.706579 2.429072 42 1 0 0.483670 10.955186 -0.909697 43 1 0 -1.560747 11.556303 0.432875 44 1 0 -0.945909 11.045313 4.899861 45 1 0 -0.211030 10.061024 6.177054 46 1 0 -0.493769 6.482388 3.614143 47 1 0 -2.269603 6.501918 3.599589 48 1 0 -1.364794 7.426160 2.389515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903432 0.000000 3 F 8.727889 5.419680 0.000000 4 O 4.649607 4.244086 4.789672 0.000000 5 N 5.471445 3.867428 5.515807 2.842815 0.000000 6 N 5.991770 5.176792 6.095450 3.092867 1.352331 7 N 7.660257 5.277518 5.430612 4.462347 2.190548 8 N 2.553208 5.243414 7.422017 2.765247 4.374327 9 N 9.348970 12.643150 13.128457 8.981769 10.103714 10 C 7.267426 5.816285 5.999701 4.047457 2.083675 11 C 6.607681 3.972871 5.090421 3.777973 1.344265 12 C 4.096496 3.021123 5.802252 2.419221 1.447539 13 C 4.035619 2.884141 4.879368 1.404331 2.488511 14 C 2.848834 2.997871 5.891219 2.441220 3.846198 15 C 3.717669 3.809291 5.631862 2.953410 5.045478 16 C 1.733369 4.214889 7.179069 2.944608 4.279287 17 C 1.718069 6.317958 9.539666 4.986093 5.938837 18 C 2.539663 6.326346 8.791310 4.078903 5.341685 19 C 8.191764 11.531952 12.235153 7.952697 9.112472 20 C 3.986147 7.606791 9.483341 4.745804 6.033958 21 C 4.704410 8.679423 10.821080 6.055609 7.003072 22 C 6.078716 9.901778 11.612034 6.936516 7.901480 23 C 6.760745 10.171889 11.197725 6.738394 7.949412 24 C 6.292542 9.279715 9.911148 5.592454 7.110352 25 C 4.975523 7.966999 8.982805 4.463951 6.104043 26 C 5.265016 2.373992 3.622697 2.358617 2.976944 27 C 6.429345 3.622533 2.346879 2.646029 3.597224 28 C 7.599637 4.074951 1.344738 4.030304 4.596839 29 C 7.843170 3.614800 2.351435 4.943923 5.070052 30 C 6.923297 2.342292 3.608102 4.795646 4.648459 31 C 5.599455 1.354712 4.065254 3.684869 3.639260 32 H 8.067425 6.891122 6.626739 4.774085 3.125253 33 H 6.766982 3.347164 4.892584 4.257416 2.133254 34 H 4.128512 4.781979 5.735689 0.974176 3.236087 35 H 2.848611 2.275289 6.230499 3.357362 4.115234 36 H 2.454011 7.228674 10.618513 6.048660 6.864132 37 H 4.432417 8.683253 11.343797 6.556819 7.249534 38 H 6.777503 10.756067 12.651107 7.953379 8.739231 39 H 7.115037 9.725073 9.756108 5.781441 7.442391 40 H 4.914912 7.361461 7.990902 3.628465 5.628289 41 H 6.571799 4.511270 2.587181 2.247401 3.718476 42 H 8.877350 4.500972 2.596286 5.987319 6.031960 43 H 7.362466 2.555055 4.506451 5.765067 5.382067 44 H 4.131602 2.333075 6.145359 3.360449 2.075469 45 H 3.541466 3.867521 6.737419 2.709956 2.045607 46 H 4.208486 4.652388 5.517214 2.615216 5.169237 47 H 3.467295 4.385015 6.609637 3.938060 5.954662 48 H 4.613084 3.475191 4.914449 3.347544 5.237782 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471061 6.430044 0.000000 9 N 9.126516 11.223669 7.624448 0.000000 10 C 1.320037 1.359442 5.757184 9.913532 0.000000 11 C 2.203450 1.321400 5.648761 11.281494 2.088136 12 C 2.437903 3.601956 3.345307 9.962309 3.474727 13 C 3.300954 4.375604 2.955856 9.967995 4.273136 14 C 4.630133 5.868086 2.474431 10.036922 5.726419 15 C 5.748143 6.878285 3.182496 10.375588 6.760805 16 C 4.755471 6.435892 1.302895 8.885146 6.014358 17 C 6.081260 8.070320 2.305128 7.760286 7.399383 18 C 5.278218 7.382674 1.379640 6.862138 6.585041 19 C 8.204068 10.357338 6.482197 1.159831 9.076274 20 C 5.642531 7.870148 2.463319 5.387532 6.872776 21 C 6.527295 8.778722 3.726317 4.831194 7.719627 22 C 7.234707 9.490095 4.871035 3.508658 8.321020 23 C 7.159046 9.373791 5.079617 2.595308 8.150661 24 C 6.359673 8.525729 4.247561 3.509389 7.348933 25 C 5.550378 7.734915 2.868481 4.832153 6.669591 26 C 3.994957 4.276693 4.420949 11.309285 4.591438 27 C 4.335505 4.331819 5.188038 11.483557 4.666983 28 C 5.397750 4.862303 6.539114 12.798213 5.478752 29 C 6.091560 5.321066 7.209242 13.882903 6.156723 30 C 5.855060 5.272383 6.682152 13.748292 6.099415 31 C 4.875223 4.768942 5.351392 12.526717 5.365556 32 H 2.099247 2.151318 6.390755 9.632561 1.080819 33 H 3.231602 2.148640 6.123338 12.218261 3.147734 34 H 3.263621 5.011599 1.927903 8.129921 4.385423 35 H 5.106342 6.101943 3.316538 10.930938 6.141935 36 H 6.952846 8.968187 3.347873 7.718470 8.260121 37 H 6.892575 9.098689 4.065730 5.634855 8.110326 38 H 8.053112 10.292422 5.827899 3.491086 9.109470 39 H 6.621048 8.673627 4.887711 3.492363 7.487970 40 H 5.162810 7.232238 2.525390 5.645724 6.252471 41 H 4.127798 4.409853 4.938389 10.682795 4.473127 42 H 7.027725 6.028015 8.283972 14.885483 6.964650 43 H 6.654025 5.950366 7.440814 14.657804 6.873073 44 H 3.262278 3.969338 4.037249 10.875455 4.124862 45 H 2.521352 4.195805 2.736899 9.113687 3.755215 46 H 5.644454 6.908436 3.002497 9.652091 6.641843 47 H 6.655812 7.875229 3.486644 10.576375 7.731764 48 H 6.075180 6.861205 4.185030 11.331997 6.939211 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345459 1.553563 0.000000 14 C 4.760680 2.549373 1.563858 0.000000 15 C 5.838841 3.921354 2.560209 1.535516 0.000000 16 C 5.442713 2.967974 2.521253 1.506469 2.487532 17 C 7.220395 4.774788 4.810368 3.917151 4.684081 18 C 6.667120 4.355026 4.256434 3.668957 4.359864 19 C 10.327511 8.891755 8.889444 8.909653 9.277509 20 C 7.370516 5.318420 5.261452 4.931498 5.495352 21 C 8.339202 6.338303 6.492110 6.137615 6.787321 22 C 9.209689 7.409904 7.554213 7.334114 7.902776 23 C 9.212798 7.603380 7.588060 7.528302 7.942879 24 C 8.345484 6.779583 6.570047 6.589354 6.879561 25 C 7.381583 5.594352 5.322435 5.229950 5.568449 26 C 3.218265 2.512382 1.526220 2.538081 3.003622 27 C 3.604324 3.567586 2.533093 3.629268 3.682437 28 C 4.236486 4.702380 3.806424 4.779018 4.685242 29 C 4.540035 5.064200 4.350957 5.133798 5.126480 30 C 4.234094 4.383340 3.849065 4.427631 4.659231 31 C 3.577144 3.107897 2.563012 3.125072 3.625333 32 H 3.131749 4.461323 5.201049 6.635866 7.615303 33 H 1.080481 2.855220 3.537826 4.813269 5.837726 34 H 4.371120 2.654324 1.924547 2.489210 3.077236 35 H 4.873944 2.750345 2.166511 1.092135 2.154568 36 H 8.144496 5.732834 5.869400 4.953832 5.683984 37 H 8.577648 6.487524 6.781219 6.303468 7.067223 38 H 10.037472 8.262243 8.510612 8.263537 8.883218 39 H 8.598777 7.242856 6.914812 7.064661 7.216701 40 H 6.848922 5.128773 4.619438 4.608450 4.789765 41 H 3.910014 3.807483 2.725252 3.871181 3.833248 42 H 5.363560 6.108765 5.433809 6.185480 6.094400 43 H 4.889645 5.066425 4.698343 5.102181 5.372293 44 H 2.734618 1.090388 2.190290 2.808455 4.227278 45 H 3.309233 1.090325 2.180526 2.761522 4.198287 46 H 6.021935 4.220170 2.781460 2.169409 1.092020 47 H 6.795412 4.715570 3.510938 2.171636 1.092361 48 H 5.800456 4.242459 2.824771 2.173957 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226562 1.365987 0.000000 19 C 7.735006 6.613736 5.702310 0.000000 20 C 3.596568 2.537523 1.474691 4.227701 0.000000 21 C 4.716953 3.034816 2.503555 3.719627 1.400221 22 C 5.972931 4.411656 3.775476 2.453563 2.420870 23 C 6.316498 5.202771 4.266841 1.435477 2.792224 24 C 5.538444 4.939302 3.764784 2.453881 2.420968 25 C 4.155814 3.756602 2.486837 3.720230 1.399826 26 C 3.866641 6.243183 5.748861 10.259888 6.750083 27 C 4.882333 7.241235 6.555602 10.499970 7.364997 28 C 6.138017 8.535051 7.909633 11.835959 8.746542 29 C 6.585712 8.991352 8.551657 12.881129 9.539872 30 C 5.874083 8.213838 7.955401 12.695023 9.080202 31 C 4.527645 6.848002 6.598208 11.452070 7.747495 32 H 6.810129 8.017969 7.115270 8.890563 7.194243 33 H 5.698043 7.609775 7.193113 11.233138 8.048750 34 H 2.454452 4.196842 3.177033 7.072813 3.773542 35 H 2.120028 4.267157 4.329059 9.790247 5.699074 36 H 3.489786 1.079773 2.208711 6.611312 2.939975 37 H 4.822880 2.753590 2.729182 4.584795 2.161084 38 H 6.859602 5.077238 4.648682 2.675224 3.403700 39 H 6.179908 5.875664 4.633390 2.675752 3.403952 40 H 3.778495 4.022939 2.686429 4.593752 2.150870 41 H 4.904321 7.144041 6.284341 9.742301 6.906702 42 H 7.650925 10.059171 9.629520 13.899860 10.611802 43 H 6.517588 8.772689 8.654732 13.586545 9.854593 44 H 3.356933 5.096272 4.951640 9.788313 6.059743 45 H 2.578878 3.930327 3.508509 8.030143 4.422981 46 H 2.771850 4.806147 4.202802 8.591083 5.103325 47 H 2.697488 4.501105 4.416775 9.468521 5.611738 48 H 3.440343 5.716520 5.412678 10.250182 6.538763 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407646 1.399662 0.000000 24 C 2.789122 2.426580 1.399112 0.000000 25 C 2.414319 2.789103 2.407619 1.386129 0.000000 26 C 8.006297 9.043019 8.998949 7.905691 6.703370 27 C 8.679761 9.582231 9.339080 8.133341 7.057965 28 C 10.062962 10.965570 10.699695 9.473845 8.422842 29 C 10.818784 11.821073 11.682102 10.511750 9.379265 30 C 10.293904 11.396698 11.420295 10.344049 9.121994 31 C 8.937332 10.064529 10.148242 9.122588 7.868162 32 H 7.952019 8.385248 8.109544 7.360986 6.873117 33 H 9.046214 10.004165 10.065905 9.180683 8.133521 34 H 5.092784 5.979274 5.819159 4.709997 3.527839 35 H 6.793327 8.061456 8.385832 7.534774 6.162493 36 H 2.942586 4.261901 5.272316 5.281321 4.281163 37 H 1.084410 2.133436 3.385716 3.873295 3.401894 38 H 2.146911 1.083867 2.157470 3.408326 3.872944 39 H 3.873096 3.408439 2.156915 1.083981 2.147664 40 H 3.395597 3.872655 3.390809 2.142501 1.083568 41 H 8.240175 9.027724 8.652626 7.394139 6.420587 42 H 11.896807 12.887962 12.721010 11.531025 10.420451 43 H 11.021257 12.176219 12.283200 11.253323 9.998540 44 H 6.997076 8.149397 8.469773 7.717738 6.493577 45 H 5.341350 6.428944 6.724657 6.024182 4.851282 46 H 6.462050 7.449205 7.319643 6.159938 4.928446 47 H 6.817057 7.974593 8.117508 7.144985 5.828641 48 H 7.844340 8.946522 8.938495 7.825110 6.542985 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825142 2.428872 1.384963 0.000000 30 C 2.442994 2.785981 2.380800 1.390395 0.000000 31 C 1.394873 2.378970 2.720553 2.394031 1.384297 32 H 5.561940 5.495523 6.274136 7.041960 7.094949 33 H 3.048144 3.539587 3.914447 3.897694 3.446151 34 H 3.196836 3.609070 4.993442 5.876960 5.635020 35 H 2.758252 4.039963 4.998508 5.055469 4.099257 36 H 7.296818 8.316415 9.605187 10.031098 9.209093 37 H 8.304741 9.118891 10.487673 11.129084 10.479881 38 H 10.014331 10.598348 11.982551 12.807905 12.337807 39 H 8.132907 8.176160 9.463673 10.594410 10.568311 40 H 5.898934 6.138742 7.481921 8.487283 8.321046 41 H 2.145984 1.081634 2.146037 3.402906 3.867509 42 H 3.908120 3.404803 2.147615 1.083161 2.162272 43 H 3.410092 3.868879 3.377352 2.162252 1.083391 44 H 2.752009 3.992026 4.927459 4.986621 4.058112 45 H 3.461334 4.469248 5.690133 6.121486 5.430702 46 H 3.332355 3.678443 4.770876 5.476398 5.248582 47 H 4.010321 4.743114 5.666993 5.990303 5.425957 48 H 2.668829 3.205886 3.956871 4.271291 3.876107 31 32 33 34 35 31 C 0.000000 32 H 6.402704 0.000000 33 H 2.984577 4.162578 0.000000 34 H 4.434891 5.021220 4.936269 0.000000 35 H 2.823617 7.125714 4.719611 3.491880 0.000000 36 H 7.845624 8.831749 8.538910 5.237009 5.212248 37 H 9.101195 8.409830 9.218364 5.623243 6.806110 38 H 10.991023 9.131560 10.836158 6.999989 8.928263 39 H 9.423265 7.408978 9.460344 4.996444 8.072348 40 H 7.125192 6.520600 7.560817 2.753186 5.623870 41 H 3.366997 5.156449 4.121513 3.169304 4.522490 42 H 3.386794 7.800817 4.659726 6.930346 6.062793 43 H 2.135573 7.887685 3.963422 6.556607 4.571934 44 H 2.820958 5.160787 2.697733 3.633227 2.563440 45 H 4.113576 4.604311 3.797370 2.539275 3.069924 46 H 4.259081 7.388585 6.178327 2.649112 3.061379 47 H 4.433016 8.585753 6.758468 3.890613 2.512758 48 H 3.077138 7.833908 5.640278 3.743966 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726928 2.457520 0.000000 39 H 6.291702 4.957234 4.303259 0.000000 40 H 4.747324 4.297985 4.956503 2.472227 0.000000 41 H 8.219779 8.790825 10.066154 7.334456 5.456647 42 H 11.095028 12.212158 13.879292 11.572942 9.508776 43 H 9.718873 11.123510 13.085543 11.530003 9.239147 44 H 5.986438 7.000393 8.945646 8.242398 6.075872 45 H 4.835916 5.446867 7.241007 6.598806 4.560837 46 H 5.817007 6.899505 8.476186 6.381220 4.041062 47 H 5.393061 7.007488 8.908476 7.556036 5.157815 48 H 6.714323 8.125959 9.937049 8.086243 5.700564 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518627 0.000000 44 H 4.474787 5.983543 4.537962 0.000000 45 H 4.538607 7.176642 6.087133 1.772031 0.000000 46 H 3.518035 6.436337 6.083051 4.762119 4.410792 47 H 4.911961 6.909831 6.006443 4.907678 4.852657 48 H 3.563838 5.172586 4.574376 4.424429 4.755958 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774571 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319471 0.0729774 0.0655436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4872320460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4447765193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000191 -0.000034 0.000016 Rot= 1.000000 0.000001 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3636 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3675 3514. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000585 0.000003223 0.000001860 2 9 -0.000000304 0.000002679 0.000001738 3 9 -0.000003626 0.000000232 0.000000289 4 8 -0.000004012 -0.000001734 0.000001243 5 7 -0.000001471 -0.000001228 0.000001579 6 7 0.000002595 -0.000001964 0.000000063 7 7 -0.000000497 -0.000001441 -0.000000934 8 7 -0.000001880 0.000000631 -0.000000878 9 7 -0.000001406 -0.000002378 -0.000003159 10 6 0.000000809 -0.000002334 -0.000000966 11 6 0.000005717 0.000000827 0.000000148 12 6 0.000003753 -0.000000303 -0.000000109 13 6 0.000000938 0.000001936 0.000000485 14 6 -0.000000934 -0.000000073 0.000001198 15 6 -0.000000854 0.000002052 0.000001252 16 6 0.000002596 -0.000000621 0.000000188 17 6 -0.000000480 0.000000752 0.000000729 18 6 0.000000599 0.000001009 0.000000352 19 6 0.000001869 -0.000003735 0.000000378 20 6 0.000000036 -0.000000361 0.000000085 21 6 0.000001379 -0.000001046 -0.000001380 22 6 0.000000529 -0.000001114 -0.000002233 23 6 -0.000000041 -0.000001744 -0.000001093 24 6 -0.000002301 -0.000000999 -0.000000573 25 6 -0.000001060 -0.000000870 -0.000000328 26 6 -0.000000202 0.000000379 0.000000238 27 6 -0.000000623 -0.000000139 -0.000000368 28 6 0.000001095 -0.000000815 -0.000000946 29 6 -0.000001005 0.000001155 0.000000354 30 6 0.000000264 0.000001207 0.000000400 31 6 0.000000341 0.000000816 0.000001109 32 1 0.000002072 -0.000002148 -0.000001118 33 1 0.000001757 0.000000021 -0.000000030 34 1 0.000001628 0.000000843 -0.000001935 35 1 -0.000000682 0.000001584 0.000000725 36 1 0.000000600 0.000001105 0.000000997 37 1 0.000000640 0.000000374 0.000000308 38 1 0.000001260 -0.000001342 -0.000000368 39 1 -0.000000863 -0.000002237 -0.000001268 40 1 -0.000001307 -0.000000459 -0.000001117 41 1 -0.000001143 -0.000000208 -0.000000376 42 1 -0.000000696 0.000000722 0.000000421 43 1 -0.000000350 0.000001942 0.000001345 44 1 0.000000492 0.000001410 -0.000000351 45 1 0.000001452 0.000000205 0.000001041 46 1 -0.000002184 0.000001147 -0.000000145 47 1 -0.000002315 0.000001485 0.000000767 48 1 -0.000001600 0.000001561 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005717 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003222 RMS 0.000000576 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= 2.09D-11 DEPred=-3.70D-10 R=-5.65D-02 Trust test=-5.65D-02 RLast= 4.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00028 0.00281 0.00357 0.00652 Eigenvalues --- 0.00951 0.00968 0.01254 0.01416 0.01580 Eigenvalues --- 0.01811 0.01904 0.01969 0.02054 0.02101 Eigenvalues --- 0.02107 0.02148 0.02166 0.02178 0.02210 Eigenvalues --- 0.02215 0.02222 0.02236 0.02246 0.02256 Eigenvalues --- 0.02269 0.02291 0.02296 0.02425 0.02477 Eigenvalues --- 0.03097 0.03199 0.03785 0.04117 0.04330 Eigenvalues --- 0.04785 0.05128 0.05239 0.05263 0.05448 Eigenvalues --- 0.05597 0.05742 0.06418 0.06582 0.06943 Eigenvalues --- 0.07613 0.08408 0.08945 0.09527 0.11703 Eigenvalues --- 0.13109 0.14423 0.14834 0.15215 0.15811 Eigenvalues --- 0.15870 0.15968 0.16002 0.16004 0.16012 Eigenvalues --- 0.16014 0.16031 0.16082 0.16490 0.18071 Eigenvalues --- 0.18984 0.19308 0.19940 0.20910 0.21926 Eigenvalues --- 0.22053 0.22628 0.23025 0.23244 0.23657 Eigenvalues --- 0.24088 0.24408 0.24800 0.24913 0.24932 Eigenvalues --- 0.25268 0.25633 0.25805 0.26131 0.26358 Eigenvalues --- 0.27752 0.28848 0.29411 0.29873 0.31032 Eigenvalues --- 0.32394 0.33415 0.33888 0.34123 0.34437 Eigenvalues --- 0.34608 0.34752 0.34818 0.35112 0.35278 Eigenvalues --- 0.35493 0.35519 0.35542 0.35586 0.35660 Eigenvalues --- 0.35744 0.35879 0.36033 0.36239 0.36486 Eigenvalues --- 0.37133 0.39475 0.40391 0.41456 0.42497 Eigenvalues --- 0.42997 0.43476 0.45621 0.46018 0.46283 Eigenvalues --- 0.46995 0.47181 0.47404 0.47680 0.47989 Eigenvalues --- 0.48105 0.48565 0.49795 0.50849 0.52931 Eigenvalues --- 0.53360 0.53680 0.54986 0.56542 0.59756 Eigenvalues --- 0.63712 0.67318 1.28231 Eigenvalue 1 is 4.99D-07 Eigenvector: D16 D15 D19 D5 D18 1 0.28917 0.28772 0.27448 0.27369 0.27303 D7 D14 D17 D6 D31 1 0.26648 0.24280 0.22811 0.22110 0.18974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.75336486D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03331 0.10399 0.00563 0.35603 0.50104 Iteration 1 RMS(Cart)= 0.00005501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00001 0.00000 0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54119 0.00000 -0.00001 0.00000 -0.00001 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84093 0.00000 -0.00001 0.00000 -0.00001 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 -0.00001 0.00000 -0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 -0.00001 0.00000 -0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 -0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 -0.00001 2.93580 R19 2.06053 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 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0.00000 0.00002 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93123 0.00000 -0.00001 0.00000 -0.00001 1.93122 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89717 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00001 0.00000 0.00001 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0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.012419D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992871 7.927248 6.676613 2 9 0 -2.008218 10.811971 2.835796 3 9 0 2.410637 9.471194 -0.001274 4 8 0 1.072971 8.393578 4.469780 5 7 0 1.117558 11.168653 5.085055 6 7 0 2.150445 10.905438 5.917320 7 7 0 2.702084 12.547891 4.464185 8 7 0 -0.511188 7.358214 6.486000 9 7 0 3.789611 4.282773 11.979356 10 6 0 3.071517 11.757059 5.506388 11 6 0 1.466684 12.143146 4.227424 12 6 0 -0.104996 10.395903 5.144848 13 6 0 -0.064655 9.168947 4.192744 14 6 0 -1.365127 8.318993 4.371650 15 6 0 -1.373253 7.103714 3.433123 16 6 0 -1.499128 7.858962 5.799886 17 6 0 -2.209188 7.235607 8.040151 18 6 0 -0.890799 7.007281 7.765120 19 6 0 2.997900 4.745125 11.268984 20 6 0 0.109871 6.429483 8.681374 21 6 0 -0.108310 6.399058 10.064157 22 6 0 0.832878 5.844385 10.916443 23 6 0 2.017666 5.317002 10.389951 24 6 0 2.251530 5.349770 9.010913 25 6 0 1.300905 5.903267 8.167523 26 6 0 0.061705 9.652646 2.750727 27 6 0 1.187188 9.326281 1.996226 28 6 0 1.312089 9.800863 0.700737 29 6 0 0.351365 10.601344 0.105450 30 6 0 -0.777131 10.933135 0.846806 31 6 0 -0.900392 10.457882 2.141109 32 1 0 4.041859 11.814055 5.978995 33 1 0 0.798886 12.522183 3.467282 34 1 0 0.906310 7.948043 5.319918 35 1 0 -2.219950 8.956326 4.135332 36 1 0 -2.757670 7.021925 8.945367 37 1 0 -1.011553 6.826225 10.485616 38 1 0 0.658287 5.826286 11.986003 39 1 0 3.170405 4.941419 8.606024 40 1 0 1.475854 5.925019 7.098392 41 1 0 1.960857 8.706598 2.429078 42 1 0 0.483674 10.955190 -0.909698 43 1 0 -1.560757 11.556291 0.432869 44 1 0 -0.945944 11.045302 4.899822 45 1 0 -0.211067 10.061038 6.177043 46 1 0 -0.493681 6.482371 3.614206 47 1 0 -2.269515 6.501841 3.599609 48 1 0 -1.364704 7.426082 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903370 0.000000 3 F 8.727877 5.419680 0.000000 4 O 4.649585 4.244084 4.789669 0.000000 5 N 5.471325 3.867410 5.515810 2.842815 0.000000 6 N 5.991647 5.176775 6.095450 3.092857 1.352332 7 N 7.660137 5.277501 5.430592 4.462327 2.190548 8 N 2.553210 5.243427 7.422027 2.765264 4.374347 9 N 9.348976 12.643177 13.128472 8.981792 10.103792 10 C 7.267301 5.816266 5.999690 4.047437 2.083674 11 C 6.607568 3.972858 5.090408 3.777963 1.344267 12 C 4.096386 3.021107 5.802247 2.419221 1.447535 13 C 4.035575 2.884141 4.879366 1.404329 2.488508 14 C 2.848835 2.997891 5.891217 2.441212 3.846198 15 C 3.717741 3.809349 5.631861 2.953374 5.045468 16 C 1.733372 4.214885 7.179068 2.944604 4.279262 17 C 1.718069 6.317917 9.539662 4.986082 5.938745 18 C 2.539663 6.326335 8.791315 4.078907 5.341654 19 C 8.191770 11.531976 12.235167 7.952718 9.112540 20 C 3.986147 7.606792 9.483349 4.745815 6.033961 21 C 4.704413 8.679438 10.821091 6.055624 7.003089 22 C 6.078719 9.901797 11.612046 6.936533 7.901517 23 C 6.760750 10.171907 11.197736 6.738412 7.949462 24 C 6.292542 9.279717 9.911154 5.592464 7.110391 25 C 4.975522 7.966993 8.982809 4.463957 6.104058 26 C 5.264979 2.373995 3.622695 2.358612 2.976943 27 C 6.429323 3.622536 2.346878 2.646025 3.597227 28 C 7.599618 4.074954 1.344734 4.030299 4.596839 29 C 7.843142 3.614801 2.351431 4.943917 5.070044 30 C 6.923258 2.342293 3.608099 4.795640 4.648448 31 C 5.599408 1.354713 4.065252 3.684864 3.639249 32 H 8.067302 6.891103 6.626726 4.774064 3.125253 33 H 6.766879 3.347153 4.892561 4.257406 2.133256 34 H 4.128519 4.781989 5.735684 0.974172 3.236065 35 H 2.848599 2.275312 6.230484 3.357360 4.115255 36 H 2.454012 7.228623 10.618508 6.048646 6.864019 37 H 4.432423 8.683274 11.343813 6.556837 7.249542 38 H 6.777508 10.756095 12.651122 7.953399 8.739273 39 H 7.115038 9.725072 9.756110 5.781448 7.442436 40 H 4.914907 7.361438 7.990897 3.628457 5.628286 41 H 6.571785 4.511271 2.587184 2.247396 3.718478 42 H 8.877325 4.500973 2.596279 5.987312 6.031951 43 H 7.362421 2.555052 4.506449 5.765061 5.382050 44 H 4.131484 2.333040 6.145340 3.360446 2.075468 45 H 3.541336 3.867503 6.737421 2.709968 2.045604 46 H 4.208557 4.652438 5.517230 2.615170 5.169210 47 H 3.467417 4.385078 6.609632 3.938029 5.954658 48 H 4.613149 3.475270 4.914432 3.347496 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471072 6.430055 0.000000 9 N 9.126601 11.223756 7.624446 0.000000 10 C 1.320036 1.359442 5.757191 9.913623 0.000000 11 C 2.203451 1.321396 5.648780 11.281574 2.088133 12 C 2.437899 3.601952 3.345330 9.962371 3.474722 13 C 3.300944 4.375591 2.955870 9.968019 4.273120 14 C 4.630123 5.868079 2.474426 10.036911 5.726407 15 C 5.748112 6.878265 3.182450 10.375499 6.760770 16 C 4.755438 6.435863 1.302892 8.885142 6.014324 17 C 6.081157 8.070223 2.305129 7.760294 7.399279 18 C 5.278178 7.382638 1.379640 6.862141 6.584998 19 C 8.204142 10.357410 6.482196 1.159830 9.076350 20 C 5.642527 7.870145 2.463315 5.387536 6.872768 21 C 6.527304 8.778733 3.726324 4.831195 7.719633 22 C 7.234741 9.490130 4.871038 3.508659 8.321052 23 C 7.159098 9.373841 5.079615 2.595309 8.150713 24 C 6.359716 8.525766 4.247546 3.509392 7.348974 25 C 5.550392 7.734924 2.868462 4.832156 6.669602 26 C 3.994951 4.276679 4.420960 11.309306 4.591425 27 C 4.335502 4.331802 5.188048 11.483574 4.666970 28 C 5.397746 4.862282 6.539124 12.798230 5.478737 29 C 6.091551 5.321043 7.209252 13.882922 6.156706 30 C 5.855047 5.272363 6.682162 13.748313 6.099397 31 C 4.875211 4.768926 5.351402 12.526740 5.365540 32 H 2.099246 2.151316 6.390760 9.632662 1.080819 33 H 3.231604 2.148637 6.123359 12.218336 3.147732 34 H 3.263579 5.011556 1.927939 8.129929 4.385372 35 H 5.106356 6.101959 3.316544 10.930948 6.141947 36 H 6.952721 8.968066 3.347873 7.718480 8.259993 37 H 6.892571 9.098692 4.065747 5.634855 8.110320 38 H 8.053150 10.292464 5.827907 3.491084 9.109508 39 H 6.621100 8.673671 4.887691 3.492364 7.488021 40 H 5.162807 7.232228 2.525353 5.645729 6.252463 41 H 4.127793 4.409831 4.938397 10.682808 4.473109 42 H 7.027714 6.027989 8.283981 14.885499 6.964630 43 H 6.654009 5.950344 7.440823 14.657826 6.873053 44 H 3.262282 3.969340 4.037275 10.875527 4.124865 45 H 2.521350 4.195804 2.736930 9.113760 3.755212 46 H 5.644401 6.908395 3.002434 9.651971 6.641786 47 H 6.655787 7.875215 3.486594 10.576267 7.731735 48 H 6.075152 6.861186 4.184989 11.331904 6.939178 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345454 1.553561 0.000000 14 C 4.760683 2.549377 1.563860 0.000000 15 C 5.838837 3.921350 2.560203 1.535514 0.000000 16 C 5.442693 2.967953 2.521245 1.506466 2.487531 17 C 7.220309 4.774712 4.810339 3.917150 4.684111 18 C 6.667093 4.355005 4.256428 3.668952 4.359847 19 C 10.327579 8.891810 8.889466 8.909643 9.277426 20 C 7.370519 5.318427 5.261456 4.931489 5.495306 21 C 8.339221 6.338326 6.492124 6.137619 6.787285 22 C 9.209727 7.409941 7.554231 7.334113 7.902721 23 C 9.212848 7.603423 7.588077 7.528292 7.942804 24 C 8.345520 6.779611 6.570052 6.589329 6.879471 25 C 7.381596 5.594363 5.322433 5.229925 5.568370 26 C 3.218259 2.512377 1.526219 2.538084 3.003634 27 C 3.604315 3.567584 2.533092 3.629267 3.682435 28 C 4.236473 4.702374 3.806423 4.779019 4.685253 29 C 4.540017 5.064188 4.350954 5.133803 5.126512 30 C 4.234077 4.383326 3.849062 4.427641 4.659276 31 C 3.577132 3.107884 2.563009 3.125082 3.625374 32 H 3.131745 4.461319 5.201033 6.635851 7.615261 33 H 1.080481 2.855223 3.537823 4.813278 5.837735 34 H 4.371093 2.654319 1.924552 2.489226 3.077222 35 H 4.873969 2.750369 2.166517 1.092136 2.154568 36 H 8.144388 5.732743 5.869366 4.953831 5.684025 37 H 8.577661 6.487545 6.781238 6.303486 7.067212 38 H 10.037518 8.262287 8.510635 8.263544 8.883171 39 H 8.598818 7.242885 6.914813 7.064628 7.216595 40 H 6.848915 5.128764 4.619418 4.608406 4.789669 41 H 3.910001 3.807481 2.725250 3.871175 3.833227 42 H 5.363540 6.108753 5.433806 6.185486 6.094434 43 H 4.889626 5.066408 4.698339 5.102192 5.372347 44 H 2.734621 1.090390 2.190283 2.808459 4.227282 45 H 3.309235 1.090326 2.180528 2.761525 4.198278 46 H 6.021913 4.220151 2.781450 2.169406 1.092019 47 H 6.795414 4.715572 3.510936 2.171637 1.092362 48 H 5.800456 4.242459 2.824761 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716959 3.034814 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538428 4.939308 3.764781 2.453884 2.420967 25 C 4.155796 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243159 5.748857 10.259907 6.750087 27 C 4.882330 7.241223 6.555603 10.499985 7.365002 28 C 6.138015 8.535041 7.909634 11.835974 8.746548 29 C 6.585710 8.991334 8.551655 12.881146 9.539875 30 C 5.874079 8.213812 7.955395 12.695042 9.080204 31 C 4.527639 6.847970 6.598199 11.452090 7.747496 32 H 6.810094 8.017864 7.115225 8.890647 7.194234 33 H 5.698029 7.609700 7.193093 11.233202 8.048757 34 H 2.454474 4.196852 3.177051 7.072822 3.773557 35 H 2.120030 4.267153 4.329061 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822898 2.753583 2.729186 4.584796 2.161083 38 H 6.859611 5.077238 4.648684 2.675222 3.403700 39 H 6.179887 5.875672 4.633388 2.675751 3.403951 40 H 3.778462 4.022944 2.686422 4.593757 2.150866 41 H 4.904317 7.144035 6.284343 9.742313 6.906708 42 H 7.650924 10.059155 9.629518 13.899875 10.611806 43 H 6.517584 8.772657 8.654723 13.586564 9.854593 44 H 3.356916 5.096198 4.951624 9.788378 6.059758 45 H 2.578854 3.930232 3.508484 8.030209 4.422994 46 H 2.771845 4.806175 4.202775 8.590970 5.103260 47 H 2.697497 4.501162 4.416764 9.468421 5.611688 48 H 3.440342 5.716547 5.412662 10.250096 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006309 9.043034 8.998963 7.905694 6.703368 27 C 8.679773 9.582244 9.339092 8.133345 7.057965 28 C 10.062973 10.965582 10.699706 9.473848 8.422842 29 C 10.818796 11.821086 11.682114 10.511751 9.379263 30 C 10.293917 11.396714 11.420309 10.344051 9.121990 31 C 8.937345 10.064545 10.148256 9.122589 7.868157 32 H 7.952021 8.385279 8.109599 7.361031 6.873129 33 H 9.046238 10.004206 10.065953 9.180715 8.133532 34 H 5.092800 5.979286 5.819169 4.709998 3.527842 35 H 6.793349 8.061475 8.385840 7.534764 6.162479 36 H 2.942577 4.261898 5.272326 5.281334 4.281176 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240183 9.027733 8.652635 7.394142 6.420588 42 H 11.896818 12.887974 12.721021 11.531026 10.420448 43 H 11.021268 12.176234 12.283213 11.253323 9.998533 44 H 6.997111 8.149446 8.469824 7.717771 6.493591 45 H 5.341378 6.428989 6.724711 6.024222 4.851303 46 H 6.461990 7.449124 7.319540 6.159822 4.928346 47 H 6.817018 7.974531 8.117420 7.144881 5.828552 48 H 7.844306 8.946469 8.938419 7.825017 6.542904 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561926 5.495508 6.274120 7.041941 7.094931 33 H 3.048135 3.539572 3.914426 3.897667 3.446128 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758250 4.039954 4.998498 5.055462 4.099256 36 H 7.296789 8.316401 9.605173 10.031075 9.209060 37 H 8.304760 9.118907 10.487689 11.129101 10.479900 38 H 10.014352 10.598364 11.982568 12.807923 12.337829 39 H 8.132906 8.176159 9.463672 10.594408 10.568309 40 H 5.898916 6.138730 7.481910 8.487268 8.321027 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992011 4.927439 4.986593 4.058081 45 H 3.461333 4.469252 5.690133 6.121478 5.430691 46 H 3.332371 3.678451 4.770901 5.476441 5.248633 47 H 4.010331 4.743110 5.667000 5.990333 5.426002 48 H 2.668837 3.205869 3.956872 4.271325 3.876167 31 32 33 34 35 31 C 0.000000 32 H 6.402688 0.000000 33 H 2.984563 4.162574 0.000000 34 H 4.434895 5.021165 4.936249 0.000000 35 H 2.823620 7.125725 4.719639 3.491902 0.000000 36 H 7.845585 8.831617 8.538814 5.237015 5.212244 37 H 9.101213 8.409819 9.218386 5.623265 6.806148 38 H 10.991046 9.131597 10.836208 7.000004 8.928293 39 H 9.423262 7.409037 9.460378 4.996439 8.072328 40 H 7.125170 6.520596 7.560808 2.753175 5.623833 41 H 3.366997 5.156429 4.121496 3.169295 4.522479 42 H 3.386794 7.800795 4.659697 6.930344 6.062786 43 H 2.135572 7.887665 3.963398 6.556609 4.571935 44 H 2.820928 5.160792 2.697736 3.633228 2.563466 45 H 4.113564 4.604310 3.797373 2.539281 3.069948 46 H 4.259122 7.388518 6.178321 2.649079 3.061377 47 H 4.433055 8.585716 6.758484 3.890607 2.512758 48 H 3.077192 7.833866 5.640293 3.743942 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291719 4.957230 4.303252 0.000000 40 H 4.747340 4.297981 4.956500 2.472231 0.000000 41 H 8.219772 8.790837 10.066166 7.334455 5.456639 42 H 11.095008 12.212175 13.879309 11.572939 9.508762 43 H 9.718832 11.123528 13.085565 11.529999 9.239125 44 H 5.986347 7.000429 8.945705 8.242429 6.075863 45 H 4.835806 5.446889 7.241058 6.598848 4.560838 46 H 5.817048 6.899471 8.476110 6.381089 4.040948 47 H 5.393136 7.007480 8.908422 7.555913 5.157712 48 H 6.714362 8.125951 9.937004 8.086130 5.700465 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474774 5.983515 4.537927 0.000000 45 H 4.538612 7.176633 6.087115 1.772036 0.000000 46 H 3.518021 6.436385 6.083110 4.762110 4.410767 47 H 4.911939 6.909864 6.006500 4.907691 4.852654 48 H 3.563796 5.172624 4.574451 4.424439 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729770 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 3126.4902046031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4477489553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000147 0.000029 -0.000016 Rot= 1.000000 -0.000001 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3043 2473. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000001748 0.000001157 2 9 0.000000386 0.000001747 0.000001269 3 9 -0.000001540 -0.000000432 -0.000000633 4 8 -0.000000501 -0.000000285 -0.000000279 5 7 0.000001504 -0.000000299 0.000000232 6 7 0.000001497 -0.000001237 -0.000000629 7 7 0.000002068 -0.000001032 -0.000000176 8 7 -0.000000159 0.000000255 0.000000257 9 7 -0.000000081 -0.000003109 -0.000001977 10 6 0.000002149 -0.000001810 -0.000000510 11 6 0.000001724 -0.000000874 0.000000013 12 6 0.000001087 0.000000491 0.000000556 13 6 0.000000131 0.000000454 0.000000293 14 6 -0.000000578 0.000001187 0.000000600 15 6 -0.000001592 0.000001350 0.000000413 16 6 -0.000000484 0.000001248 0.000000671 17 6 0.000000275 0.000001199 0.000000773 18 6 -0.000000108 0.000000432 0.000000215 19 6 -0.000000209 -0.000002509 -0.000001622 20 6 -0.000000089 -0.000000361 -0.000000225 21 6 0.000000475 -0.000000399 -0.000000092 22 6 0.000000438 -0.000001157 -0.000000593 23 6 -0.000000055 -0.000001755 -0.000001151 24 6 -0.000000551 -0.000001694 -0.000001206 25 6 -0.000000567 -0.000001073 -0.000000773 26 6 -0.000000334 0.000000582 0.000000336 27 6 -0.000000855 0.000000006 -0.000000172 28 6 -0.000000971 0.000000074 -0.000000212 29 6 -0.000000793 0.000000788 0.000000315 30 6 -0.000000309 0.000001384 0.000000757 31 6 -0.000000062 0.000001225 0.000000834 32 1 0.000002269 -0.000002342 -0.000000912 33 1 0.000001684 0.000000003 0.000000402 34 1 -0.000000410 -0.000000336 -0.000000375 35 1 -0.000000321 0.000001788 0.000000986 36 1 0.000000406 0.000001386 0.000000943 37 1 0.000000865 0.000000076 0.000000269 38 1 0.000000814 -0.000001175 -0.000000524 39 1 -0.000000993 -0.000002216 -0.000001655 40 1 -0.000000952 -0.000000933 -0.000000837 41 1 -0.000001062 -0.000000531 -0.000000616 42 1 -0.000000955 0.000000870 0.000000291 43 1 -0.000000059 0.000001926 0.000001166 44 1 0.000001382 0.000000881 0.000000822 45 1 0.000001171 0.000000224 0.000000405 46 1 -0.000001989 0.000000806 0.000000023 47 1 -0.000001962 0.000001898 0.000000706 48 1 -0.000001859 0.000001530 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000224 RMS 0.000000058 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= -3.67D-10 DEPred=-4.01D-10 R= 9.13D-01 Trust test= 9.13D-01 RLast= 3.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00047 0.00260 0.00326 0.00500 Eigenvalues --- 0.00601 0.00898 0.01168 0.01313 0.01677 Eigenvalues --- 0.01730 0.01813 0.01867 0.02020 0.02096 Eigenvalues --- 0.02118 0.02139 0.02159 0.02170 0.02184 Eigenvalues --- 0.02210 0.02212 0.02235 0.02243 0.02258 Eigenvalues --- 0.02264 0.02281 0.02308 0.02410 0.02449 Eigenvalues --- 0.02562 0.02962 0.03391 0.04143 0.04231 Eigenvalues --- 0.04476 0.04915 0.05275 0.05419 0.05546 Eigenvalues --- 0.05696 0.05999 0.06167 0.06563 0.07794 Eigenvalues --- 0.08086 0.08446 0.09166 0.09916 0.11875 Eigenvalues --- 0.12643 0.13664 0.14461 0.15523 0.15676 Eigenvalues --- 0.15881 0.15975 0.15998 0.16004 0.16015 Eigenvalues --- 0.16020 0.16030 0.16047 0.17246 0.17448 Eigenvalues --- 0.18499 0.19182 0.19762 0.21192 0.21667 Eigenvalues --- 0.22056 0.22711 0.23075 0.23236 0.23818 Eigenvalues --- 0.23874 0.24382 0.24732 0.24930 0.25029 Eigenvalues --- 0.25357 0.25596 0.25721 0.26050 0.27411 Eigenvalues --- 0.27487 0.28997 0.29912 0.30171 0.31470 Eigenvalues --- 0.31940 0.33214 0.33654 0.34340 0.34424 Eigenvalues --- 0.34547 0.34710 0.35112 0.35240 0.35404 Eigenvalues --- 0.35439 0.35502 0.35532 0.35556 0.35600 Eigenvalues --- 0.35641 0.35939 0.36037 0.36385 0.37710 Eigenvalues --- 0.37909 0.39069 0.40604 0.42004 0.42339 Eigenvalues --- 0.42867 0.43866 0.44885 0.45556 0.45849 Eigenvalues --- 0.46488 0.47016 0.47199 0.47401 0.47736 Eigenvalues --- 0.48076 0.48545 0.49602 0.50860 0.52973 Eigenvalues --- 0.53060 0.53402 0.55174 0.56723 0.59444 Eigenvalues --- 0.64078 0.66968 1.27029 Eigenvalue 1 is 1.68D-09 Eigenvector: D73 D75 D12 D74 D13 1 0.34111 0.27955 0.25778 0.25182 0.19620 D76 D9 D47 D65 D46 1 0.19025 -0.15711 -0.14592 0.14400 -0.13614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.77247475D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.03513 0.04152 0.01654 0.00576 -0.09895 Iteration 1 RMS(Cart)= 0.00006587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00001 0.00001 3.27561 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00001 0.00001 2.54119 R5 2.65380 0.00000 0.00000 0.00001 0.00001 2.65381 R6 1.84092 0.00000 0.00000 -0.00001 0.00000 1.84091 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49450 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 -0.00001 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 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0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-8.367996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992864 7.927255 6.676639 2 9 0 -2.008223 10.811943 2.835762 3 9 0 2.410672 9.471183 -0.001250 4 8 0 1.072979 8.393610 4.469812 5 7 0 1.117547 11.168718 5.085018 6 7 0 2.150464 10.905517 5.917255 7 7 0 2.702052 12.547943 4.464067 8 7 0 -0.511172 7.358256 6.486038 9 7 0 3.789551 4.282600 11.979338 10 6 0 3.071515 11.757138 5.506281 11 6 0 1.466640 12.143197 4.227362 12 6 0 -0.104995 10.395949 5.144841 13 6 0 -0.064649 9.168980 4.192761 14 6 0 -1.365118 8.319024 4.371684 15 6 0 -1.373246 7.103739 3.433162 16 6 0 -1.499110 7.858996 5.799922 17 6 0 -2.209179 7.235616 8.040178 18 6 0 -0.890786 7.007303 7.765151 19 6 0 2.997851 4.744992 11.268979 20 6 0 0.109880 6.429486 8.681400 21 6 0 -0.108332 6.398988 10.064177 22 6 0 0.832841 5.844277 10.916454 23 6 0 2.017643 5.316926 10.389959 24 6 0 2.251541 5.349772 9.010928 25 6 0 1.300934 5.903306 8.167547 26 6 0 0.061720 9.652651 2.750735 27 6 0 1.187216 9.326293 1.996249 28 6 0 1.312111 9.800847 0.700750 29 6 0 0.351376 10.601292 0.105433 30 6 0 -0.777129 10.933079 0.846777 31 6 0 -0.900389 10.457855 2.141091 32 1 0 4.041876 11.814146 5.978849 33 1 0 0.798821 12.522226 3.467234 34 1 0 0.906311 7.948096 5.319957 35 1 0 -2.219950 8.956347 4.135372 36 1 0 -2.757657 7.021920 8.945393 37 1 0 -1.011587 6.826122 10.485643 38 1 0 0.658222 5.826117 11.986009 39 1 0 3.170425 4.941443 8.606036 40 1 0 1.475907 5.925112 7.098421 41 1 0 1.960897 8.706641 2.429120 42 1 0 0.483681 10.955116 -0.909723 43 1 0 -1.560769 11.556208 0.432822 44 1 0 -0.945955 11.045329 4.899806 45 1 0 -0.211056 10.061109 6.177044 46 1 0 -0.493673 6.482397 3.614254 47 1 0 -2.269505 6.501863 3.599654 48 1 0 -1.364696 7.426086 2.389566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903395 0.000000 3 F 8.727893 5.419678 0.000000 4 O 4.649586 4.244085 4.789675 0.000000 5 N 5.471364 3.867413 5.515788 2.842831 0.000000 6 N 5.991706 5.176778 6.095385 3.092854 1.352335 7 N 7.660177 5.277477 5.430507 4.462331 2.190547 8 N 2.553210 5.243437 7.422031 2.765260 4.374381 9 N 9.348973 12.643239 13.128488 8.981823 10.103954 10 C 7.267355 5.816253 5.999600 4.047435 2.083672 11 C 6.607595 3.972841 5.090385 3.777983 1.344265 12 C 4.096418 3.021121 5.802244 2.419225 1.447536 13 C 4.035589 2.884138 4.879372 1.404334 2.488506 14 C 2.848835 2.997880 5.891231 2.441211 3.846197 15 C 3.717726 3.809312 5.631875 2.953376 5.045466 16 C 1.733376 4.214894 7.179076 2.944596 4.279281 17 C 1.718070 6.317946 9.539672 4.986083 5.938803 18 C 2.539666 6.326360 8.791321 4.078907 5.341713 19 C 8.191768 11.532035 12.235184 7.952749 9.112694 20 C 3.986151 7.606824 9.483353 4.745821 6.034044 21 C 4.704417 8.679502 10.821118 6.055653 7.003223 22 C 6.078721 9.901865 11.612074 6.936566 7.901670 23 C 6.760750 10.171956 11.197747 6.738435 7.949594 24 C 6.292544 9.279740 9.911140 5.592468 7.110475 25 C 4.975528 7.967004 8.982789 4.463946 6.104111 26 C 5.264998 2.373994 3.622696 2.358613 2.976929 27 C 6.429342 3.622536 2.346878 2.646028 3.597204 28 C 7.599632 4.074948 1.344738 4.030301 4.596817 29 C 7.843161 3.614799 2.351432 4.943924 5.070035 30 C 6.923277 2.342291 3.608098 4.795643 4.648442 31 C 5.599428 1.354711 4.065252 3.684865 3.639244 32 H 8.067367 6.891089 6.626604 4.774055 3.125253 33 H 6.766899 3.347136 4.892577 4.257440 2.133259 34 H 4.128509 4.781982 5.735689 0.974170 3.236082 35 H 2.848590 2.275314 6.230518 3.357366 4.115252 36 H 2.454017 7.228660 10.618519 6.048647 6.864083 37 H 4.432434 8.683360 11.343859 6.556879 7.249697 38 H 6.777508 10.756180 12.651164 7.953443 8.739453 39 H 7.115039 9.725082 9.756082 5.781443 7.442502 40 H 4.914915 7.361422 7.990853 3.628418 5.628287 41 H 6.571804 4.511271 2.587184 2.247401 3.718448 42 H 8.877342 4.500971 2.596281 5.987318 6.031942 43 H 7.362435 2.555047 4.506450 5.765062 5.382049 44 H 4.131508 2.333058 6.145342 3.360447 2.075469 45 H 3.541382 3.867522 6.737417 2.709970 2.045606 46 H 4.208536 4.652405 5.517239 2.615170 5.169215 47 H 3.467395 4.385041 6.609647 3.938030 5.954659 48 H 4.613144 3.475233 4.914451 3.347505 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261320 0.000000 8 N 4.471117 6.430088 0.000000 9 N 9.126801 11.223986 7.624449 0.000000 10 C 1.320035 1.359443 5.757234 9.913868 0.000000 11 C 2.203453 1.321397 5.648808 11.281757 2.088133 12 C 2.437905 3.601950 3.345351 9.962474 3.474722 13 C 3.300934 4.375572 2.955880 9.968067 4.273104 14 C 4.630125 5.868063 2.474428 10.036919 5.726400 15 C 5.748110 6.878239 3.182452 10.375472 6.760758 16 C 4.755466 6.435876 1.302889 8.885142 6.014346 17 C 6.081239 8.070290 2.305128 7.760287 7.399360 18 C 5.278257 7.382705 1.379639 6.862138 6.585079 19 C 8.204334 10.357624 6.482200 1.159830 9.076581 20 C 5.642636 7.870246 2.463318 5.387532 6.872885 21 C 6.527475 8.778903 3.726333 4.831194 7.719820 22 C 7.234935 9.490332 4.871046 3.508660 8.321272 23 C 7.159265 9.374018 5.079619 2.595307 8.150907 24 C 6.359822 8.525877 4.247548 3.509386 7.349099 25 C 5.550462 7.734991 2.868462 4.832149 6.669681 26 C 3.994919 4.276631 4.420967 11.309346 4.591379 27 C 4.335446 4.331730 5.188054 11.483600 4.666896 28 C 5.397690 4.862204 6.539126 12.798254 5.478659 29 C 6.091514 5.320979 7.209258 13.882959 6.156646 30 C 5.855025 5.272312 6.682168 13.748359 6.099354 31 C 4.875194 4.768885 5.351409 12.526788 5.365506 32 H 2.099247 2.151314 6.390810 9.632950 1.080819 33 H 3.231608 2.148633 6.123386 12.218503 3.147731 34 H 3.263591 5.011569 1.927931 8.129963 4.385388 35 H 5.106358 6.101943 3.316541 10.930957 6.141940 36 H 6.952812 8.968146 3.347871 7.718461 8.260087 37 H 6.892765 9.098886 4.065762 5.634852 8.110530 38 H 8.053376 10.292706 5.827916 3.491090 9.109768 39 H 6.621182 8.673761 4.887692 3.492357 7.488121 40 H 5.162811 7.232229 2.525351 5.645719 6.252472 41 H 4.127720 4.409752 4.938406 10.682826 4.473021 42 H 7.027678 6.027925 8.283986 14.885535 6.964569 43 H 6.653995 5.950303 7.440825 14.657876 6.873020 44 H 3.262294 3.969341 4.037286 10.875629 4.124870 45 H 2.521367 4.195811 2.736963 9.113871 3.755224 46 H 5.644402 6.908378 3.002429 9.651931 6.641779 47 H 6.655792 7.875193 3.486596 10.576219 7.731729 48 H 6.075145 6.861153 4.184996 11.331880 6.939157 11 12 13 14 15 11 C 0.000000 12 C 2.522832 0.000000 13 C 3.345446 1.553556 0.000000 14 C 4.760670 2.549372 1.563860 0.000000 15 C 5.838822 3.921346 2.560203 1.535515 0.000000 16 C 5.442701 2.967965 2.521250 1.506467 2.487530 17 C 7.220358 4.774753 4.810356 3.917150 4.684097 18 C 6.667145 4.355045 4.256445 3.668954 4.359839 19 C 10.327750 8.891909 8.889513 8.909652 9.277403 20 C 7.370600 5.318482 5.261480 4.931494 5.495296 21 C 8.339358 6.338421 6.492172 6.137633 6.787271 22 C 9.209889 7.410045 7.554283 7.334127 7.902703 23 C 9.212990 7.603508 7.588117 7.528300 7.942786 24 C 8.345610 6.779661 6.570070 6.589330 6.879459 25 C 7.381650 5.594392 5.322440 5.229924 5.568363 26 C 3.218237 2.512375 1.526219 2.538090 3.003629 27 C 3.604288 3.567578 2.533097 3.629282 3.682449 28 C 4.236446 4.702370 3.806424 4.779027 4.685254 29 C 4.539999 5.064196 4.350959 5.133809 5.126498 30 C 4.234058 4.383336 3.849063 4.427639 4.659248 31 C 3.577112 3.107893 2.563008 3.125078 3.625346 32 H 3.131744 4.461322 5.201015 6.635845 7.615248 33 H 1.080481 2.855224 3.537828 4.813270 5.837725 34 H 4.371110 2.654316 1.924550 2.489216 3.077224 35 H 4.873954 2.750366 2.166524 1.092136 2.154567 36 H 8.144445 5.732790 5.869384 4.953833 5.684011 37 H 8.577819 6.487661 6.781301 6.303511 7.067203 38 H 10.037710 8.262411 8.510698 8.263561 8.883150 39 H 8.598891 7.242920 6.914823 7.064627 7.216585 40 H 6.848916 5.128753 4.619400 4.608399 4.789672 41 H 3.909972 3.807468 2.725257 3.871198 3.833263 42 H 5.363524 6.108760 5.433810 6.185490 6.094418 43 H 4.889611 5.066419 4.698337 5.102183 5.372307 44 H 2.734613 1.090390 2.190273 2.808443 4.227263 45 H 3.309231 1.090325 2.180529 2.761530 4.198287 46 H 6.021909 4.220149 2.781450 2.169404 1.092020 47 H 6.795399 4.715571 3.510937 2.171640 1.092362 48 H 5.800440 4.242461 2.824768 2.173966 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226560 1.365989 0.000000 19 C 7.735004 6.613738 5.702312 0.000000 20 C 3.596563 2.537527 1.474692 4.227702 0.000000 21 C 4.716966 3.034811 2.503558 3.719627 1.400221 22 C 5.972939 4.411652 3.775477 2.453563 2.420869 23 C 6.316496 5.202774 4.266843 1.435477 2.792225 24 C 5.538426 4.939310 3.764783 2.453881 2.420968 25 C 4.155793 3.756616 2.486839 3.720229 1.399829 26 C 3.866643 6.243176 5.748870 10.259945 6.750104 27 C 4.882339 7.241237 6.555612 10.500012 7.365012 28 C 6.138020 8.535050 7.909640 11.835998 8.746554 29 C 6.585719 8.991351 8.551667 12.881182 9.539890 30 C 5.874086 8.213831 7.955410 12.695086 9.080224 31 C 4.527646 6.847991 6.598216 11.452136 7.747519 32 H 6.810121 8.017961 7.115320 8.890917 7.194369 33 H 5.698038 7.609739 7.193139 11.233358 8.048829 34 H 2.454456 4.196845 3.177047 7.072856 3.773564 35 H 2.120027 4.267147 4.329058 9.790266 5.699079 36 H 3.489789 1.079773 2.208708 6.611303 2.939972 37 H 4.822914 2.753582 2.729194 4.584791 2.161088 38 H 6.859618 5.077229 4.648684 2.675225 3.403699 39 H 6.179883 5.875676 4.633390 2.675750 3.403952 40 H 3.778457 4.022957 2.686429 4.593751 2.150871 41 H 4.904330 7.144048 6.284352 9.742332 6.906715 42 H 7.650931 10.059170 9.629529 13.899909 10.611819 43 H 6.517586 8.772674 8.654737 13.586610 9.854612 44 H 3.356919 5.096233 4.951657 9.788474 6.059806 45 H 2.578877 3.930290 3.508540 8.030317 4.423063 46 H 2.771836 4.806153 4.202758 8.590934 5.103239 47 H 2.697498 4.501142 4.416752 9.468378 5.611671 48 H 3.440349 5.716541 5.412660 10.250076 6.538713 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407646 1.399661 0.000000 24 C 2.789120 2.426576 1.399112 0.000000 25 C 2.414319 2.789101 2.407619 1.386127 0.000000 26 C 8.006353 9.043081 8.998994 7.905701 6.703364 27 C 8.679806 9.582280 9.339112 8.133341 7.057952 28 C 10.063005 10.965616 10.699724 9.473841 8.422826 29 C 10.818839 11.821133 11.682142 10.511753 9.379254 30 C 10.293967 11.396768 11.420344 10.344058 9.121986 31 C 8.937397 10.064601 10.148295 9.122601 7.868158 32 H 7.952237 8.385534 8.109826 7.361178 6.873222 33 H 9.046360 10.004351 10.066081 9.180797 8.133582 34 H 5.092825 5.979317 5.819196 4.710011 3.527841 35 H 6.793361 8.061488 8.385847 7.534764 6.162476 36 H 2.942558 4.261877 5.272311 5.281329 4.281180 37 H 1.084411 2.133432 3.385714 3.873293 3.401898 38 H 2.146910 1.083867 2.157469 3.408324 3.872943 39 H 3.873094 3.408436 2.156914 1.083982 2.147662 40 H 3.395597 3.872653 3.390810 2.142500 1.083568 41 H 8.240210 9.027761 8.652649 7.394135 6.420574 42 H 11.896859 12.888019 12.721047 11.531025 10.420437 43 H 11.021320 12.176291 12.283251 11.253331 9.998530 44 H 6.997202 8.149547 8.469905 7.717816 6.493615 45 H 5.341488 6.429106 6.724807 6.024283 4.851344 46 H 6.461963 7.449092 7.319509 6.159800 4.928330 47 H 6.816987 7.974492 8.117386 7.144862 5.828546 48 H 7.844300 8.946458 8.938404 7.825004 6.542897 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405800 1.385322 0.000000 29 C 2.825145 2.428875 1.384965 0.000000 30 C 2.442994 2.785983 2.380798 1.390394 0.000000 31 C 1.394873 2.378971 2.720550 2.394033 1.384298 32 H 5.561872 5.495416 6.274019 7.041862 7.094875 33 H 3.048138 3.539581 3.914435 3.897679 3.446129 34 H 3.196833 3.609068 4.993438 5.876960 5.635019 35 H 2.758274 4.039986 4.998525 5.055489 4.099276 36 H 7.296809 8.316416 9.605185 10.031096 9.209085 37 H 8.304822 9.118959 10.487740 11.129167 10.479972 38 H 10.014412 10.598413 11.982616 12.807987 12.337900 39 H 8.132901 8.176143 9.463651 10.594394 10.568302 40 H 5.898886 6.138692 7.481868 8.487233 8.320996 41 H 2.145984 1.081633 2.146037 3.402909 3.867509 42 H 3.908122 3.404805 2.147616 1.083161 2.162272 43 H 3.410090 3.868881 3.377353 2.162254 1.083392 44 H 2.751993 3.992010 4.927440 4.986607 4.058097 45 H 3.461335 4.469247 5.690129 6.121486 5.430702 46 H 3.332362 3.678460 4.770897 5.476425 5.248604 47 H 4.010329 4.743125 5.667002 5.990319 5.425974 48 H 2.668839 3.205892 3.956878 4.271312 3.876137 31 32 33 34 35 31 C 0.000000 32 H 6.402647 0.000000 33 H 2.984560 4.162570 0.000000 34 H 4.434889 5.021180 4.936274 0.000000 35 H 2.823637 7.125720 4.719627 3.491893 0.000000 36 H 7.845612 8.831730 8.538860 5.237008 5.212239 37 H 9.101286 8.410057 9.218527 5.623298 6.806170 38 H 10.991118 9.131898 10.836381 7.000042 8.928309 39 H 9.423261 7.409155 9.460447 4.996448 8.072325 40 H 7.125143 6.520610 7.560812 2.753151 5.623825 41 H 3.366997 5.156319 4.121503 3.169302 4.522514 42 H 3.386795 7.800712 4.659710 6.930346 6.062811 43 H 2.135571 7.887621 3.963396 6.556603 4.571944 44 H 2.820941 5.160801 2.697727 3.633217 2.563449 45 H 4.113576 4.604329 3.797370 2.539278 3.069948 46 H 4.259095 7.388509 6.178324 2.649085 3.061376 47 H 4.433031 8.585712 6.758471 3.890609 2.512755 48 H 3.077165 7.833840 5.640285 3.743949 2.474065 36 37 38 39 40 36 H 0.000000 37 H 2.336551 0.000000 38 H 4.726893 2.457512 0.000000 39 H 6.291717 4.957233 4.303257 0.000000 40 H 4.747353 4.297990 4.956502 2.472226 0.000000 41 H 8.219784 8.790880 10.066205 7.334437 5.456601 42 H 11.095026 12.212239 13.879372 11.572922 9.508723 43 H 9.718857 11.123602 13.085640 11.529993 9.239094 44 H 5.986390 7.000543 8.945827 8.242460 6.075850 45 H 4.835867 5.447020 7.241193 6.598894 4.560839 46 H 5.817023 6.899448 8.476075 6.381070 4.040945 47 H 5.393114 7.007450 8.908376 7.555899 5.157725 48 H 6.714355 8.125953 9.936992 8.086116 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.287853 0.000000 43 H 4.950492 2.518633 0.000000 44 H 4.474767 5.983529 4.537944 0.000000 45 H 4.538601 7.176641 6.087128 1.772034 0.000000 46 H 3.518056 6.436365 6.083071 4.762095 4.410776 47 H 4.911975 6.909846 6.006458 4.907674 4.852668 48 H 3.563840 5.172606 4.574407 4.424429 4.755967 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774567 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319503 0.0729762 0.0655433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4867969901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4443413313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000058 0.000004 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2735 2592. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3024 2997. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000001647 0.000002048 0.000001520 2 9 -0.000000522 0.000001907 0.000002057 3 9 -0.000003298 0.000000034 0.000000767 4 8 -0.000002592 0.000003097 -0.000002462 5 7 0.000000385 -0.000002130 0.000001869 6 7 -0.000000860 -0.000000160 -0.000001012 7 7 0.000000179 0.000000547 0.000002750 8 7 0.000002378 -0.000000993 0.000001059 9 7 0.000000525 -0.000004008 -0.000001040 10 6 0.000004883 -0.000002652 -0.000003007 11 6 0.000004723 -0.000000188 -0.000002700 12 6 0.000001769 0.000002353 0.000001089 13 6 0.000002532 -0.000003050 -0.000000211 14 6 -0.000001345 0.000000762 -0.000000707 15 6 -0.000000477 -0.000000100 0.000000311 16 6 -0.000004029 0.000002198 -0.000000740 17 6 0.000001412 0.000000525 0.000000656 18 6 -0.000000343 0.000000807 0.000001068 19 6 0.000000285 -0.000001285 -0.000001849 20 6 0.000000682 -0.000000990 -0.000000944 21 6 0.000000661 0.000000030 -0.000001680 22 6 0.000000783 -0.000001579 -0.000000031 23 6 -0.000000341 -0.000002358 -0.000001247 24 6 0.000000347 -0.000002515 -0.000000391 25 6 -0.000004193 0.000000595 -0.000000174 26 6 -0.000001595 0.000000862 -0.000000074 27 6 -0.000002666 0.000000537 0.000001071 28 6 0.000001985 -0.000000093 -0.000003639 29 6 -0.000000990 0.000000232 0.000002332 30 6 -0.000001324 0.000001557 0.000000966 31 6 0.000001481 0.000000943 0.000000116 32 1 0.000001870 -0.000002525 -0.000000571 33 1 0.000001129 -0.000000730 0.000000671 34 1 0.000000144 -0.000002071 0.000001808 35 1 0.000000496 0.000002350 0.000000593 36 1 -0.000000242 0.000001481 0.000000492 37 1 0.000000835 0.000000191 -0.000000331 38 1 0.000001385 -0.000001281 -0.000000980 39 1 -0.000001447 -0.000001917 -0.000001057 40 1 -0.000001322 -0.000000715 -0.000001120 41 1 -0.000000698 -0.000001119 -0.000000532 42 1 -0.000000596 0.000000847 -0.000000101 43 1 0.000000379 0.000001829 0.000001133 44 1 0.000001377 0.000001480 0.000000941 45 1 0.000001162 -0.000000445 0.000000740 46 1 -0.000002348 0.000001001 -0.000000099 47 1 -0.000002240 0.000002080 0.000001117 48 1 -0.000001967 0.000002611 0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004883 RMS 0.000001662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003127 RMS 0.000000671 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= 4.62D-10 DEPred=-8.37D-12 R=-5.53D+01 Trust test=-5.53D+01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00093 0.00292 0.00359 0.00537 Eigenvalues --- 0.00662 0.00803 0.01147 0.01376 0.01576 Eigenvalues --- 0.01687 0.01871 0.01973 0.01988 0.02083 Eigenvalues --- 0.02116 0.02132 0.02155 0.02172 0.02201 Eigenvalues --- 0.02206 0.02221 0.02235 0.02245 0.02256 Eigenvalues --- 0.02266 0.02293 0.02301 0.02415 0.02475 Eigenvalues --- 0.02541 0.02588 0.03133 0.04111 0.04443 Eigenvalues --- 0.04905 0.04982 0.05150 0.05262 0.05515 Eigenvalues --- 0.05619 0.06115 0.06127 0.06486 0.07072 Eigenvalues --- 0.08363 0.08746 0.08846 0.09452 0.11848 Eigenvalues --- 0.12566 0.14004 0.14384 0.15518 0.15700 Eigenvalues --- 0.15886 0.15961 0.15999 0.16002 0.16004 Eigenvalues --- 0.16015 0.16026 0.16071 0.17048 0.18376 Eigenvalues --- 0.18562 0.19711 0.19973 0.21115 0.21251 Eigenvalues --- 0.21937 0.22507 0.22912 0.23147 0.23425 Eigenvalues --- 0.24095 0.24313 0.24649 0.24805 0.24935 Eigenvalues --- 0.25141 0.25366 0.25697 0.26065 0.26501 Eigenvalues --- 0.27595 0.29187 0.29526 0.29940 0.30934 Eigenvalues --- 0.32102 0.33253 0.33638 0.34264 0.34466 Eigenvalues --- 0.34573 0.34618 0.34909 0.35216 0.35390 Eigenvalues --- 0.35450 0.35508 0.35537 0.35568 0.35605 Eigenvalues --- 0.35779 0.35975 0.36038 0.36314 0.37404 Eigenvalues --- 0.38086 0.39009 0.40299 0.41707 0.42151 Eigenvalues --- 0.42754 0.43544 0.44715 0.45764 0.46124 Eigenvalues --- 0.46665 0.46836 0.47085 0.47484 0.47698 Eigenvalues --- 0.48079 0.48560 0.49717 0.50375 0.52095 Eigenvalues --- 0.53104 0.53346 0.55187 0.56553 0.59583 Eigenvalues --- 0.63556 0.66888 1.27113 Eigenvalue 1 is 1.12D-08 Eigenvector: D76 D18 D19 D75 D74 1 0.31499 -0.28628 -0.27852 0.27149 0.25501 D17 D73 D63 D67 D15 1 -0.23822 0.21151 -0.20345 -0.19360 -0.19213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.36572081D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01540 1.01932 0.03151 -0.07211 0.00587 Iteration 1 RMS(Cart)= 0.00006740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27561 0.00000 -0.00001 0.00000 -0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54119 0.00000 -0.00001 0.00000 -0.00001 2.54118 R5 2.65381 0.00000 -0.00001 0.00000 -0.00001 2.65380 R6 1.84091 0.00000 0.00001 0.00000 0.00000 1.84092 R7 2.55554 0.00000 -0.00001 0.00000 0.00000 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00001 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49450 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46210 0.00000 0.00001 0.00000 0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00001 0.00000 0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 -0.00001 0.00000 -0.00001 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86092 0.00000 0.00001 0.00000 0.00001 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00001 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00904 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00001 0.00000 0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14437 0.00000 -0.00001 0.00000 -0.00001 2.14436 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93121 0.00000 0.00001 0.00000 0.00000 1.93122 A19 1.91788 0.00000 -0.00001 0.00000 0.00000 1.91787 A20 1.89717 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92943 0.00000 0.00001 0.00000 0.00001 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 -0.00001 1.90804 A26 1.92750 0.00000 -0.00001 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00001 0.00000 0.00001 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92875 0.00000 -0.00001 0.00000 -0.00001 1.92874 A36 1.89872 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00001 0.00000 0.00001 1.89658 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00001 0.00000 0.00001 2.14617 A41 2.15218 0.00000 -0.00001 0.00000 -0.00001 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10984 0.00000 -0.00001 0.00000 0.00000 2.10983 A44 2.24717 0.00000 0.00001 0.00000 0.00001 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 -0.00001 0.00000 -0.00001 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08521 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13817 0.00000 -0.00001 0.00000 -0.00001 2.13816 A75 2.06208 0.00000 0.00001 0.00000 0.00001 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00000 -0.00001 3.14140 A85 3.14199 0.00000 0.00001 0.00000 0.00001 3.14200 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12767 0.00000 0.00001 -0.00001 0.00000 3.12767 D3 0.00808 0.00000 0.00001 0.00000 0.00001 0.00809 D4 -3.11299 0.00000 0.00000 0.00000 0.00001 -3.11298 D5 1.26201 0.00000 0.00000 -0.00001 0.00000 1.26201 D6 -0.85160 0.00000 0.00000 -0.00001 -0.00001 -0.85161 D7 -2.95251 0.00000 0.00000 -0.00001 -0.00001 -2.95252 D8 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D9 3.08650 0.00000 0.00002 0.00000 0.00002 3.08652 D10 -0.00619 0.00000 -0.00001 -0.00001 -0.00002 -0.00620 D11 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D12 -3.08112 0.00000 -0.00003 -0.00001 -0.00004 -3.08116 D13 0.06781 0.00000 -0.00002 0.00000 -0.00003 0.06778 D14 -1.58404 0.00000 -0.00002 0.00001 -0.00001 -1.58405 D15 2.55748 0.00000 -0.00003 0.00002 -0.00001 2.55747 D16 0.51367 0.00000 -0.00003 0.00002 -0.00002 0.51366 D17 1.48424 0.00000 0.00001 0.00001 0.00002 1.48426 D18 -0.65742 0.00000 0.00000 0.00002 0.00002 -0.65740 D19 -2.70123 0.00000 0.00000 0.00002 0.00001 -2.70121 D20 -0.00264 0.00000 0.00002 0.00000 0.00002 -0.00263 D21 3.13201 0.00000 -0.00001 0.00000 -0.00001 3.13200 D22 -0.00089 0.00000 -0.00002 0.00000 -0.00003 -0.00091 D23 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13542 D24 0.00420 0.00000 0.00002 0.00001 0.00002 0.00422 D25 3.13811 0.00000 0.00001 0.00000 0.00001 3.13812 D26 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D27 -3.13587 0.00000 -0.00002 0.00001 -0.00001 -3.13588 D28 0.01512 0.00000 0.00001 0.00000 0.00001 0.01512 D29 -3.13639 0.00000 0.00002 -0.00001 0.00001 -3.13637 D30 0.95122 0.00000 -0.00002 -0.00001 -0.00003 0.95119 D31 3.07347 0.00000 -0.00002 -0.00001 -0.00002 3.07345 D32 -1.09343 0.00000 -0.00002 -0.00001 -0.00003 -1.09346 D33 3.07558 0.00000 -0.00002 -0.00001 -0.00003 3.07555 D34 -1.08536 0.00000 -0.00001 -0.00001 -0.00002 -1.08538 D35 1.03093 0.00000 -0.00002 -0.00001 -0.00003 1.03090 D36 -1.11242 0.00000 -0.00002 -0.00001 -0.00003 -1.11245 D37 1.00983 0.00000 -0.00001 -0.00001 -0.00002 1.00981 D38 3.12612 0.00000 -0.00002 -0.00001 -0.00003 3.12609 D39 -1.04171 0.00000 0.00001 0.00001 0.00002 -1.04169 D40 1.09007 0.00000 0.00001 0.00000 0.00002 1.09009 D41 -3.13002 0.00000 0.00001 0.00001 0.00002 -3.13000 D42 3.12870 0.00000 0.00001 0.00000 0.00001 3.12872 D43 -1.02271 0.00000 0.00001 0.00000 0.00001 -1.02269 D44 1.04039 0.00000 0.00001 0.00000 0.00002 1.04041 D45 1.02416 0.00000 0.00002 0.00000 0.00002 1.02418 D46 -3.12725 0.00000 0.00002 0.00000 0.00002 -3.12723 D47 -1.06415 0.00000 0.00002 0.00000 0.00002 -1.06412 D48 -0.02909 0.00000 0.00002 -0.00001 0.00001 -0.02908 D49 -3.13863 0.00000 0.00002 -0.00001 0.00002 -3.13862 D50 2.04321 0.00000 0.00002 -0.00001 0.00001 2.04323 D51 -1.06633 0.00000 0.00002 0.00000 0.00002 -1.06631 D52 -2.13122 0.00000 0.00001 -0.00001 0.00001 -2.13121 D53 1.04242 0.00000 0.00002 -0.00001 0.00001 1.04243 D54 1.00679 0.00000 -0.00001 0.00000 -0.00001 1.00677 D55 3.10333 0.00000 0.00000 0.00000 -0.00001 3.10332 D56 -1.08920 0.00000 -0.00001 0.00000 -0.00001 -1.08922 D57 -1.13180 0.00000 -0.00001 0.00000 -0.00001 -1.13180 D58 0.96475 0.00000 0.00000 0.00000 0.00000 0.96475 D59 3.05540 0.00000 -0.00001 0.00000 -0.00001 3.05539 D60 3.08475 0.00000 -0.00002 0.00000 -0.00002 3.08473 D61 -1.10189 0.00000 -0.00001 0.00000 -0.00001 -1.10190 D62 0.98876 0.00000 -0.00002 0.00000 -0.00002 0.98874 D63 2.36962 0.00000 -0.00002 0.00002 0.00000 2.36962 D64 -0.78746 0.00000 0.00000 0.00001 0.00001 -0.78746 D65 -1.76471 0.00000 -0.00002 0.00002 0.00000 -1.76471 D66 1.36139 0.00000 0.00000 0.00001 0.00001 1.36140 D67 0.30959 0.00000 -0.00001 0.00002 0.00001 0.30959 D68 -2.84750 0.00000 0.00001 0.00001 0.00002 -2.84748 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13770 0.00000 -0.00002 0.00001 -0.00001 3.13769 D71 3.10436 0.00000 -0.00001 0.00000 -0.00001 3.10435 D72 -0.02647 0.00000 -0.00002 0.00000 -0.00002 -0.02649 D73 2.83209 0.00000 -0.00005 -0.00002 -0.00007 2.83202 D74 -0.30735 0.00000 -0.00004 -0.00002 -0.00006 -0.30741 D75 -0.32075 0.00000 -0.00004 -0.00003 -0.00007 -0.32082 D76 2.82299 0.00000 -0.00002 -0.00003 -0.00005 2.82293 D77 3.13243 0.00000 0.00002 0.00000 0.00002 3.13245 D78 -0.02778 0.00000 0.00002 0.00000 0.00001 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13607 0.00000 -0.00002 0.00000 -0.00002 -3.13609 D82 -0.00091 0.00000 -0.00001 0.00000 -0.00001 -0.00092 D83 0.00763 0.00000 -0.00001 0.00000 -0.00001 0.00762 D84 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13919 0.00000 -0.00001 0.00000 0.00000 3.13919 D87 -3.11594 0.00000 0.00001 0.00000 0.00001 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13810 0.00000 -0.00002 0.00000 -0.00001 3.13809 D90 0.00049 0.00000 -0.00001 0.00000 -0.00001 0.00048 D91 0.00617 0.00000 -0.00001 0.00000 -0.00001 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14147 0.00000 0.00002 0.00000 0.00001 3.14149 D94 0.00300 0.00000 0.00001 0.00000 0.00001 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 -0.00001 0.00000 -0.00001 -3.13516 D99 3.13845 0.00000 0.00001 0.00000 0.00001 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10956 0.00000 0.00001 0.00000 0.00000 -3.10955 D102 0.02704 0.00000 0.00001 0.00000 0.00001 0.02705 D103 0.00171 0.00000 0.00001 0.00000 0.00000 0.00171 D104 3.13830 0.00000 0.00001 0.00000 0.00001 3.13831 D105 -0.02229 0.00000 -0.00001 0.00000 -0.00001 -0.02230 D106 3.10857 0.00000 -0.00001 0.00000 0.00000 3.10857 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00873 0.00000 0.00001 0.00000 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.050631D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927224 6.676605 2 9 0 -2.008223 10.811963 2.835793 3 9 0 2.410640 9.471205 -0.001273 4 8 0 1.072970 8.393577 4.469775 5 7 0 1.117562 11.168653 5.085053 6 7 0 2.150454 10.905427 5.917310 7 7 0 2.702084 12.547900 4.464194 8 7 0 -0.511183 7.358232 6.486008 9 7 0 3.789603 4.282758 11.979358 10 6 0 3.071523 11.757054 5.506384 11 6 0 1.466684 12.143156 4.227431 12 6 0 -0.104995 10.395907 5.144845 13 6 0 -0.064654 9.168948 4.192743 14 6 0 -1.365127 8.318995 4.371652 15 6 0 -1.373251 7.103715 3.433126 16 6 0 -1.499126 7.858967 5.799888 17 6 0 -2.209192 7.235586 8.040145 18 6 0 -0.890798 7.007284 7.765122 19 6 0 2.997896 4.745118 11.268986 20 6 0 0.109872 6.429488 8.681378 21 6 0 -0.108304 6.399075 10.064161 22 6 0 0.832882 5.844399 10.916448 23 6 0 2.017664 5.317001 10.389954 24 6 0 2.251525 5.349760 9.010914 25 6 0 1.300900 5.903258 8.167525 26 6 0 0.061705 9.652648 2.750727 27 6 0 1.187191 9.326289 1.996227 28 6 0 1.312090 9.800869 0.700737 29 6 0 0.351361 10.601343 0.105448 30 6 0 -0.777136 10.933130 0.846803 31 6 0 -0.900395 10.457880 2.141107 32 1 0 4.041867 11.814045 5.978986 33 1 0 0.798881 12.522200 3.467297 34 1 0 0.906315 7.948049 5.319917 35 1 0 -2.219950 8.956326 4.135334 36 1 0 -2.757676 7.021887 8.945355 37 1 0 -1.011542 6.826253 10.485620 38 1 0 0.658296 5.826307 11.986008 39 1 0 3.170394 4.941397 8.606024 40 1 0 1.475844 5.925003 7.098393 41 1 0 1.960864 8.706612 2.429080 42 1 0 0.483668 10.955187 -0.909701 43 1 0 -1.560766 11.556280 0.432864 44 1 0 -0.945937 11.045309 4.899807 45 1 0 -0.211076 10.061048 6.177040 46 1 0 -0.493677 6.482373 3.614210 47 1 0 -2.269511 6.501840 3.599615 48 1 0 -1.364704 7.426080 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903376 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649590 4.244084 4.789667 0.000000 5 N 5.471344 3.867420 5.515804 2.842817 0.000000 6 N 5.991666 5.176782 6.095434 3.092850 1.352333 7 N 7.660155 5.277514 5.430598 4.462336 2.190547 8 N 2.553210 5.243421 7.422030 2.765263 4.374334 9 N 9.348976 12.643184 13.128482 8.981802 10.103802 10 C 7.267320 5.816276 5.999680 4.047437 2.083673 11 C 6.607587 3.972872 5.090414 3.777974 1.344268 12 C 4.096406 3.021109 5.802243 2.419225 1.447536 13 C 4.035583 2.884142 4.879366 1.404328 2.488508 14 C 2.848834 2.997887 5.891220 2.441211 3.846198 15 C 3.717728 3.809344 5.631868 2.953368 5.045467 16 C 1.733372 4.214881 7.179071 2.944604 4.279261 17 C 1.718070 6.317922 9.539667 4.986088 5.938761 18 C 2.539664 6.326335 8.791319 4.078910 5.341655 19 C 8.191771 11.531981 12.235175 7.952727 9.112546 20 C 3.986148 7.606792 9.483354 4.745820 6.033961 21 C 4.704416 8.679435 10.821092 6.055626 7.003082 22 C 6.078721 9.901796 11.612048 6.936537 7.901512 23 C 6.760750 10.171909 11.197743 6.738418 7.949465 24 C 6.292540 9.279722 9.911163 5.592473 7.110400 25 C 4.975519 7.966997 8.982819 4.463966 6.104067 26 C 5.264986 2.373995 3.622695 2.358611 2.976942 27 C 6.429330 3.622536 2.346878 2.646023 3.597221 28 C 7.599623 4.074954 1.344734 4.030297 4.596836 29 C 7.843146 3.614801 2.351431 4.943915 5.070046 30 C 6.923262 2.342293 3.608099 4.795639 4.648453 31 C 5.599414 1.354713 4.065252 3.684862 3.639253 32 H 8.067320 6.891112 6.626712 4.774062 3.125253 33 H 6.766897 3.347170 4.892578 4.257419 2.133256 34 H 4.128526 4.781988 5.735683 0.974172 3.236059 35 H 2.848600 2.275307 6.230488 3.357360 4.115258 36 H 2.454014 7.228631 10.618513 6.048654 6.864043 37 H 4.432428 8.683266 11.343810 6.556835 7.249528 38 H 6.777512 10.756093 12.651123 7.953401 8.739266 39 H 7.115034 9.725080 9.756124 5.781461 7.442451 40 H 4.914901 7.361445 7.990911 3.628470 5.628301 41 H 6.571792 4.511272 2.587184 2.247394 3.718467 42 H 8.877328 4.500973 2.596279 5.987311 6.031954 43 H 7.362424 2.555053 4.506448 5.765060 5.382059 44 H 4.131516 2.333036 6.145324 3.360446 2.075466 45 H 3.541353 3.867499 6.737423 2.709980 2.045607 46 H 4.208544 4.652433 5.517236 2.615162 5.169206 47 H 3.467397 4.385072 6.609640 3.938024 5.954657 48 H 4.613138 3.475265 4.914441 3.347492 5.237778 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471054 6.430045 0.000000 9 N 9.126609 11.223768 7.624447 0.000000 10 C 1.320036 1.359443 5.757176 9.913634 0.000000 11 C 2.203452 1.321396 5.648772 11.281586 2.088133 12 C 2.437901 3.601951 3.345322 9.962382 3.474722 13 C 3.300938 4.375596 2.955867 9.968025 4.273119 14 C 4.630118 5.868083 2.474427 10.036914 5.726405 15 C 5.748102 6.878270 3.182457 10.375497 6.760767 16 C 4.755433 6.435863 1.302893 8.885144 6.014321 17 C 6.081174 8.070238 2.305129 7.760293 7.399294 18 C 5.278176 7.382639 1.379639 6.862141 6.584998 19 C 8.204146 10.357418 6.482197 1.159830 9.076356 20 C 5.642524 7.870144 2.463315 5.387536 6.872766 21 C 6.527295 8.778723 3.726321 4.831196 7.719622 22 C 7.234735 9.490123 4.871036 3.508661 8.321045 23 C 7.159098 9.373845 5.079614 2.595310 8.150715 24 C 6.359721 8.525779 4.247548 3.509393 7.348983 25 C 5.550397 7.734937 2.868465 4.832156 6.669610 26 C 3.994943 4.276687 4.420959 11.309314 4.591423 27 C 4.335486 4.331805 5.188050 11.483582 4.666961 28 C 5.397734 4.862290 6.539126 12.798239 5.478732 29 C 6.091546 5.321057 7.209251 13.882931 6.156708 30 C 5.855048 5.272378 6.682160 13.748321 6.099403 31 C 4.875211 4.768938 5.351399 12.526747 5.365545 32 H 2.099246 2.151316 6.390743 9.632673 1.080819 33 H 3.231604 2.148637 6.123353 12.218347 3.147733 34 H 3.263564 5.011555 1.927940 8.129936 4.385363 35 H 5.106355 6.101965 3.316544 10.930951 6.141949 36 H 6.952747 8.968089 3.347872 7.718476 8.260018 37 H 6.892556 9.098672 4.065741 5.634857 8.110302 38 H 8.053142 10.292452 5.827905 3.491085 9.109498 39 H 6.621112 8.673694 4.887695 3.492364 7.488038 40 H 5.162817 7.232250 2.525359 5.645730 6.252479 41 H 4.127769 4.409829 4.938401 10.682817 4.473092 42 H 7.027711 6.028006 8.283981 14.885509 6.964634 43 H 6.654014 5.950363 7.440819 14.657834 6.873064 44 H 3.262286 3.969332 4.037274 10.875545 4.124863 45 H 2.521361 4.195805 2.736921 9.113779 3.755219 46 H 5.644387 6.908399 3.002442 9.651969 6.641779 47 H 6.655778 7.875221 3.486602 10.576260 7.731732 48 H 6.075144 6.861196 4.184995 11.331903 6.939177 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345461 1.553561 0.000000 14 C 4.760689 2.549377 1.563860 0.000000 15 C 5.838845 3.921349 2.560202 1.535514 0.000000 16 C 5.442694 2.967953 2.521245 1.506466 2.487532 17 C 7.220325 4.774728 4.810346 3.917149 4.684102 18 C 6.667095 4.355009 4.256430 3.668953 4.359845 19 C 10.327588 8.891819 8.889471 8.909646 9.277425 20 C 7.370521 5.318431 5.261459 4.931490 5.495306 21 C 8.339213 6.338324 6.492123 6.137618 6.787285 22 C 9.209722 7.409942 7.554231 7.334113 7.902721 23 C 9.212853 7.603429 7.588081 7.528293 7.942802 24 C 8.345533 6.779622 6.570058 6.589331 6.879468 25 C 7.381608 5.594375 5.322439 5.229927 5.568367 26 C 3.218268 2.512374 1.526219 2.538086 3.003636 27 C 3.604320 3.567579 2.533092 3.629272 3.682442 28 C 4.236482 4.702371 3.806423 4.779023 4.685258 29 C 4.540031 5.064187 4.350954 5.133804 5.126512 30 C 4.234092 4.383326 3.849062 4.427640 4.659274 31 C 3.577145 3.107884 2.563009 3.125081 3.625372 32 H 3.131745 4.461320 5.201030 6.635848 7.615255 33 H 1.080481 2.855220 3.537833 4.813286 5.837748 34 H 4.371094 2.654318 1.924551 2.489228 3.077223 35 H 4.873976 2.750371 2.166519 1.092136 2.154568 36 H 8.144411 5.732766 5.869375 4.953831 5.684013 37 H 8.577644 6.487537 6.781232 6.303483 7.067212 38 H 10.037509 8.262286 8.510634 8.263544 8.883172 39 H 8.598839 7.242901 6.914823 7.064632 7.216592 40 H 6.848936 5.128780 4.619428 4.608409 4.789665 41 H 3.910002 3.807475 2.725249 3.871181 3.833237 42 H 5.363555 6.108752 5.433806 6.185486 6.094434 43 H 4.889644 5.066409 4.698340 5.102190 5.372343 44 H 2.734611 1.090390 2.190280 2.808461 4.227282 45 H 3.309234 1.090326 2.180531 2.761522 4.198277 46 H 6.021920 4.220149 2.781447 2.169406 1.092019 47 H 6.795422 4.715572 3.510935 2.171637 1.092362 48 H 5.800468 4.242460 2.824761 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735005 6.613744 5.702315 0.000000 20 C 3.596564 2.537525 1.474691 4.227706 0.000000 21 C 4.716958 3.034819 2.503557 3.719631 1.400220 22 C 5.972933 4.411659 3.775477 2.453566 2.420869 23 C 6.316495 5.202777 4.266843 1.435480 2.792226 24 C 5.538429 4.939304 3.764781 2.453885 2.420967 25 C 4.155797 3.756604 2.486834 3.720235 1.399825 26 C 3.866636 6.243165 5.748859 10.259913 6.750089 27 C 4.882333 7.241229 6.555607 10.499993 7.365006 28 C 6.138018 8.535046 7.909638 11.835981 8.746552 29 C 6.585710 8.991338 8.551657 12.881153 9.539878 30 C 5.874078 8.213816 7.955396 12.695048 9.080206 31 C 4.527638 6.847975 6.598200 11.452095 7.747498 32 H 6.810090 8.017880 7.115224 8.890652 7.194230 33 H 5.698032 7.609713 7.193095 11.233211 8.048759 34 H 2.454477 4.196859 3.177056 7.072828 3.773562 35 H 2.120030 4.267155 4.329062 9.790260 5.699079 36 H 3.489787 1.079772 2.208710 6.611320 2.939976 37 H 4.822895 2.753592 2.729186 4.584798 2.161083 38 H 6.859611 5.077243 4.648685 2.675223 3.403700 39 H 6.179889 5.875667 4.633388 2.675752 3.403951 40 H 3.778463 4.022937 2.686421 4.593758 2.150866 41 H 4.904322 7.144041 6.284348 9.742320 6.906713 42 H 7.650924 10.059158 9.629520 13.899882 10.611808 43 H 6.517582 8.772661 8.654724 13.586570 9.854594 44 H 3.356924 5.096226 4.951637 9.788394 6.059770 45 H 2.578852 3.930249 3.508490 8.030226 4.423001 46 H 2.771845 4.806164 4.202774 8.590968 5.103260 47 H 2.697497 4.501147 4.416761 9.468416 5.611686 48 H 3.440343 5.716540 5.412661 10.250096 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789119 2.426576 1.399112 0.000000 25 C 2.414316 2.789100 2.407621 1.386129 0.000000 26 C 8.006308 9.043035 8.998967 7.905701 6.703375 27 C 8.679773 9.582246 9.339097 8.133353 7.057974 28 C 10.062974 10.965584 10.699712 9.473857 8.422851 29 C 10.818795 11.821087 11.682119 10.511759 9.379270 30 C 10.293915 11.396714 11.420312 10.344057 9.121996 31 C 8.937342 10.064544 10.148259 9.122595 7.868163 32 H 7.952011 8.385272 8.109600 7.361039 6.873136 33 H 9.046230 10.004201 10.065958 9.180728 8.133545 34 H 5.092802 5.979289 5.819174 4.710006 3.527852 35 H 6.793348 8.061475 8.385842 7.534766 6.162482 36 H 2.942583 4.261900 5.272322 5.281326 4.281167 37 H 1.084411 2.133436 3.385717 3.873292 3.401892 38 H 2.146913 1.083867 2.157467 3.408322 3.872942 39 H 3.873093 3.408435 2.156912 1.083982 2.147665 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240185 9.027736 8.652641 7.394152 6.420599 42 H 11.896817 12.887975 12.721025 11.531034 10.420455 43 H 11.021266 12.176234 12.283217 11.253329 9.998539 44 H 6.997119 8.149455 8.469838 7.717787 6.493608 45 H 5.341378 6.428994 6.724723 6.024241 4.851321 46 H 6.461990 7.449123 7.319537 6.159818 4.928342 47 H 6.817018 7.974529 8.117414 7.144873 5.828545 48 H 7.844307 8.946469 8.938418 7.825015 6.542903 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378971 2.720555 2.394031 1.384297 32 H 5.561922 5.495496 6.274112 7.041941 7.094936 33 H 3.048152 3.539587 3.914445 3.897691 3.446152 34 H 3.196836 3.609065 4.993438 5.876957 5.635021 35 H 2.758252 4.039958 4.998501 5.055463 4.099256 36 H 7.296797 8.316408 9.605179 10.031081 9.209067 37 H 8.304754 9.118903 10.487685 11.129096 10.479893 38 H 10.014351 10.598365 11.982568 12.807923 12.337828 39 H 8.132917 8.176172 9.463685 10.594419 10.568319 40 H 5.898926 6.138743 7.481922 8.487279 8.321036 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751980 3.991997 4.927424 4.986579 4.058068 45 H 3.461333 4.469253 5.690134 6.121478 5.430688 46 H 3.332371 3.678457 4.770905 5.476442 5.248631 47 H 4.010334 4.743117 5.667006 5.990334 5.426001 48 H 2.668841 3.205879 3.956879 4.271327 3.876166 31 32 33 34 35 31 C 0.000000 32 H 6.402691 0.000000 33 H 2.984584 4.162574 0.000000 34 H 4.434894 5.021154 4.936254 0.000000 35 H 2.823620 7.125726 4.719648 3.491904 0.000000 36 H 7.845593 8.831643 8.538834 5.237023 5.212247 37 H 9.101206 8.409801 9.218368 5.623263 6.806144 38 H 10.991044 9.131586 10.836198 7.000005 8.928293 39 H 9.423272 7.409054 9.460400 4.996450 8.072332 40 H 7.125178 6.520610 7.560830 2.753190 5.623837 41 H 3.366997 5.156409 4.121506 3.169294 4.522484 42 H 3.386794 7.800797 4.659721 6.930343 6.062786 43 H 2.135572 7.887675 3.963423 6.556608 4.571933 44 H 2.820917 5.160792 2.697719 3.633228 2.563470 45 H 4.113562 4.604319 3.797367 2.539289 3.069943 46 H 4.259120 7.388508 6.178333 2.649079 3.061377 47 H 4.433055 8.585711 6.758497 3.890608 2.512758 48 H 3.077192 7.833863 5.640312 3.743943 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726928 2.457522 0.000000 39 H 6.291709 4.957231 4.303254 0.000000 40 H 4.747328 4.297981 4.956501 2.472232 0.000000 41 H 8.219779 8.790834 10.066166 7.334469 5.456654 42 H 11.095013 12.212170 13.879309 11.572951 9.508772 43 H 9.718839 11.123521 13.085564 11.530009 9.239132 44 H 5.986383 7.000431 8.945713 8.242449 6.075881 45 H 4.835829 5.446880 7.241060 6.598873 4.560862 46 H 5.817033 6.899471 8.476111 6.381084 4.040941 47 H 5.393115 7.007481 8.908422 7.555903 5.157701 48 H 6.714351 8.125951 9.937005 8.086129 5.700463 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474761 5.983501 4.537917 0.000000 45 H 4.538615 7.176633 6.087113 1.772037 0.000000 46 H 3.518031 6.436384 6.083106 4.762109 4.410768 47 H 4.911949 6.909865 6.006497 4.907694 4.852653 48 H 3.563808 5.172625 4.574447 4.424437 4.755954 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729769 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 3126.4894558542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4470002525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000076 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1824. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3663 3475. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1824. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3663 3475. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 0.000001690 0.000001515 2 9 0.000000404 0.000001859 0.000001272 3 9 -0.000001219 -0.000000508 -0.000000837 4 8 -0.000000105 -0.000000017 -0.000000212 5 7 0.000001321 -0.000000663 0.000000257 6 7 0.000001128 -0.000000917 -0.000000693 7 7 0.000002972 -0.000001081 -0.000000627 8 7 -0.000000277 0.000000071 -0.000000480 9 7 0.000000379 -0.000003245 -0.000001668 10 6 0.000001979 -0.000001657 -0.000000466 11 6 0.000001177 -0.000001122 0.000000721 12 6 0.000001520 0.000000468 0.000000238 13 6 -0.000000500 0.000000734 0.000000139 14 6 -0.000000279 0.000001518 0.000000377 15 6 -0.000001784 0.000001210 0.000000543 16 6 -0.000000307 0.000000673 0.000000655 17 6 0.000000148 0.000001297 0.000000817 18 6 -0.000000087 0.000000388 0.000000418 19 6 -0.000001452 -0.000001985 -0.000002460 20 6 -0.000000158 -0.000000302 -0.000000380 21 6 0.000000469 -0.000000546 -0.000000248 22 6 0.000001013 -0.000001421 -0.000000677 23 6 0.000000342 -0.000001942 -0.000000795 24 6 -0.000000639 -0.000001820 -0.000000617 25 6 -0.000000596 -0.000000759 -0.000000711 26 6 -0.000000312 0.000000478 0.000000128 27 6 -0.000000964 -0.000000011 -0.000000160 28 6 -0.000001433 0.000000193 -0.000000002 29 6 -0.000000671 0.000000876 0.000000358 30 6 -0.000000311 0.000001367 0.000000699 31 6 -0.000000089 0.000001068 0.000000690 32 1 0.000002279 -0.000002347 -0.000000904 33 1 0.000001711 0.000000135 0.000000375 34 1 -0.000000463 -0.000000554 0.000000126 35 1 -0.000000103 0.000001807 0.000001027 36 1 0.000000325 0.000001510 0.000000980 37 1 0.000000883 0.000000060 0.000000272 38 1 0.000000819 -0.000001168 -0.000000710 39 1 -0.000001101 -0.000002103 -0.000001600 40 1 -0.000000964 -0.000000926 -0.000000891 41 1 -0.000001074 -0.000000532 -0.000000620 42 1 -0.000000935 0.000000857 0.000000293 43 1 -0.000000081 0.000001915 0.000001200 44 1 0.000001306 0.000000793 0.000001144 45 1 0.000001390 0.000000305 0.000000204 46 1 -0.000001982 0.000000813 0.000000013 47 1 -0.000001986 0.000001880 0.000000704 48 1 -0.000001822 0.000001662 0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003245 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001097 RMS 0.000000173 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -3.71D-10 DEPred=-4.05D-10 R= 9.15D-01 Trust test= 9.15D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00244 0.00295 0.00381 0.00491 Eigenvalues --- 0.00688 0.00926 0.01335 0.01413 0.01589 Eigenvalues --- 0.01648 0.01753 0.01897 0.01976 0.02020 Eigenvalues --- 0.02115 0.02142 0.02159 0.02173 0.02209 Eigenvalues --- 0.02214 0.02226 0.02239 0.02253 0.02260 Eigenvalues --- 0.02267 0.02270 0.02292 0.02368 0.02484 Eigenvalues --- 0.02703 0.03107 0.03340 0.03625 0.04397 Eigenvalues --- 0.04899 0.05006 0.05318 0.05576 0.05607 Eigenvalues --- 0.05698 0.05907 0.06313 0.06738 0.07350 Eigenvalues --- 0.08013 0.08429 0.08899 0.09532 0.12520 Eigenvalues --- 0.13660 0.14012 0.14722 0.15564 0.15671 Eigenvalues --- 0.15894 0.15962 0.16000 0.16003 0.16004 Eigenvalues --- 0.16017 0.16018 0.16124 0.16282 0.18986 Eigenvalues --- 0.19568 0.19789 0.20508 0.21117 0.21511 Eigenvalues --- 0.22033 0.22791 0.22997 0.23487 0.23909 Eigenvalues --- 0.24180 0.24421 0.24754 0.24756 0.25009 Eigenvalues --- 0.25156 0.25657 0.25930 0.26029 0.26609 Eigenvalues --- 0.27628 0.29175 0.29842 0.30302 0.30948 Eigenvalues --- 0.32260 0.32942 0.33596 0.33957 0.34365 Eigenvalues --- 0.34581 0.34651 0.34760 0.35110 0.35319 Eigenvalues --- 0.35486 0.35514 0.35550 0.35565 0.35614 Eigenvalues --- 0.35729 0.35924 0.36034 0.36162 0.36939 Eigenvalues --- 0.38011 0.40025 0.40809 0.41552 0.42693 Eigenvalues --- 0.42882 0.43521 0.44966 0.45862 0.46268 Eigenvalues --- 0.46604 0.47092 0.47132 0.47714 0.47844 Eigenvalues --- 0.48271 0.48596 0.49828 0.50818 0.52860 Eigenvalues --- 0.53391 0.53553 0.54701 0.56663 0.59587 Eigenvalues --- 0.63451 0.67788 1.27254 Eigenvalue 1 is 1.38D-07 Eigenvector: D19 D18 D16 D15 D17 1 0.37246 0.36416 0.35312 0.34482 0.28672 D14 D73 D108 D52 D48 1 0.26739 0.12580 0.11753 -0.10347 -0.10135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.83395297D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14920 0.01853 0.75863 0.03129 0.04234 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 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 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0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.549763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992872 7.927243 6.676613 2 9 0 -2.008221 10.811963 2.835793 3 9 0 2.410640 9.471194 -0.001271 4 8 0 1.072972 8.393582 4.469785 5 7 0 1.117560 11.168659 5.085053 6 7 0 2.150447 10.905443 5.917318 7 7 0 2.702087 12.547894 4.464181 8 7 0 -0.511188 7.358219 6.486004 9 7 0 3.789611 4.282764 11.979352 10 6 0 3.071520 11.757062 5.506384 11 6 0 1.466687 12.143148 4.227419 12 6 0 -0.104996 10.395910 5.144848 13 6 0 -0.064654 9.168951 4.192747 14 6 0 -1.365127 8.318998 4.371654 15 6 0 -1.373253 7.103720 3.433125 16 6 0 -1.499128 7.858966 5.799889 17 6 0 -2.209190 7.235602 8.040151 18 6 0 -0.890800 7.007281 7.765122 19 6 0 2.997899 4.745119 11.268981 20 6 0 0.109870 6.429483 8.681376 21 6 0 -0.108312 6.399053 10.064157 22 6 0 0.832876 5.844378 10.916443 23 6 0 2.017665 5.316998 10.389950 24 6 0 2.251531 5.349772 9.010912 25 6 0 1.300906 5.903270 8.167523 26 6 0 0.061706 9.652647 2.750729 27 6 0 1.187191 9.326284 1.996230 28 6 0 1.312090 9.800861 0.700739 29 6 0 0.351364 10.601336 0.105449 30 6 0 -0.777134 10.933125 0.846803 31 6 0 -0.900394 10.457877 2.141108 32 1 0 4.041862 11.814058 5.978991 33 1 0 0.798889 12.522185 3.467277 34 1 0 0.906310 7.948047 5.319922 35 1 0 -2.219949 8.956331 4.135336 36 1 0 -2.757673 7.021916 8.945366 37 1 0 -1.011556 6.826217 10.485617 38 1 0 0.658284 5.826275 11.986002 39 1 0 3.170407 4.941424 8.606022 40 1 0 1.475856 5.925027 7.098393 41 1 0 1.960862 8.706605 2.429084 42 1 0 0.483671 10.955179 -0.909701 43 1 0 -1.560763 11.556276 0.432863 44 1 0 -0.945942 11.045310 4.899817 45 1 0 -0.211070 10.061049 6.177043 46 1 0 -0.493681 6.482376 3.614208 47 1 0 -2.269515 6.501846 3.599613 48 1 0 -1.364706 7.426088 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903371 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649586 4.244083 4.789670 0.000000 5 N 5.471334 3.867416 5.515808 2.842815 0.000000 6 N 5.991656 5.176780 6.095446 3.092854 1.352333 7 N 7.660146 5.277510 5.430587 4.462326 2.190548 8 N 2.553210 5.243424 7.422026 2.765262 4.374349 9 N 9.348975 12.643178 13.128468 8.981790 10.103799 10 C 7.267310 5.816273 5.999684 4.047434 2.083674 11 C 6.607577 3.972866 5.090403 3.777962 1.344267 12 C 4.096395 3.021109 5.802246 2.419222 1.447535 13 C 4.035578 2.884140 4.879367 1.404329 2.488508 14 C 2.848836 2.997884 5.891218 2.441212 3.846198 15 C 3.717737 3.809338 5.631861 2.953375 5.045468 16 C 1.733372 4.214881 7.179068 2.944603 4.279265 17 C 1.718069 6.317918 9.539663 4.986082 5.938754 18 C 2.539663 6.326335 8.791315 4.078906 5.341661 19 C 8.191770 11.531977 12.235164 7.952717 9.112547 20 C 3.986147 7.606792 9.483348 4.745814 6.033968 21 C 4.704414 8.679440 10.821091 6.055624 7.003098 22 C 6.078719 9.901799 11.612045 6.936533 7.901526 23 C 6.760750 10.171907 11.197734 6.738410 7.949469 24 C 6.292542 9.279715 9.911149 5.592461 7.110394 25 C 4.975522 7.966991 8.982805 4.463953 6.104061 26 C 5.264982 2.373995 3.622695 2.358613 2.976943 27 C 6.429326 3.622536 2.346878 2.646026 3.597225 28 C 7.599620 4.074954 1.344735 4.030300 4.596838 29 C 7.843143 3.614801 2.351431 4.943918 5.070047 30 C 6.923258 2.342293 3.608099 4.795640 4.648452 31 C 5.599409 1.354713 4.065252 3.684864 3.639253 32 H 8.067310 6.891110 6.626720 4.774062 3.125253 33 H 6.766888 3.347163 4.892557 4.257405 2.133256 34 H 4.128518 4.781987 5.735685 0.974172 3.236068 35 H 2.848600 2.275304 6.230486 3.357361 4.115255 36 H 2.454012 7.228624 10.618509 6.048647 6.864031 37 H 4.432424 8.683278 11.343815 6.556838 7.249554 38 H 6.777508 10.756099 12.651122 7.953399 8.739285 39 H 7.115037 9.725069 9.756103 5.781444 7.442437 40 H 4.914906 7.361433 7.990892 3.628452 5.628285 41 H 6.571788 4.511271 2.587184 2.247397 3.718473 42 H 8.877325 4.500973 2.596279 5.987313 6.031954 43 H 7.362420 2.555053 4.506449 5.765061 5.382057 44 H 4.131497 2.333042 6.145335 3.360446 2.075467 45 H 3.541345 3.867502 6.737422 2.709970 2.045605 46 H 4.208553 4.652427 5.517228 2.615171 5.169210 47 H 3.467410 4.385065 6.609633 3.938030 5.954658 48 H 4.613145 3.475256 4.914434 3.347499 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471073 6.430056 0.000000 9 N 9.126609 11.223764 7.624445 0.000000 10 C 1.320036 1.359442 5.757192 9.913631 0.000000 11 C 2.203451 1.321396 5.648782 11.281581 2.088133 12 C 2.437900 3.601952 3.345334 9.962377 3.474722 13 C 3.300942 4.375590 2.955870 9.968019 4.273119 14 C 4.630122 5.868079 2.474426 10.036911 5.726406 15 C 5.748110 6.878263 3.182451 10.375497 6.760769 16 C 4.755440 6.435866 1.302892 8.885142 6.014326 17 C 6.081167 8.070232 2.305129 7.760294 7.399288 18 C 5.278184 7.382644 1.379640 6.862140 6.585004 19 C 8.204149 10.357418 6.482195 1.159830 9.076359 20 C 5.642534 7.870151 2.463315 5.387535 6.872775 21 C 6.527314 8.778743 3.726324 4.831195 7.719643 22 C 7.234751 9.490140 4.871038 3.508660 8.321063 23 C 7.159105 9.373848 5.079614 2.595309 8.150720 24 C 6.359719 8.525768 4.247545 3.509391 7.348976 25 C 5.550395 7.734926 2.868461 4.832155 6.669604 26 C 3.994949 4.276679 4.420959 11.309305 4.591424 27 C 4.335497 4.331797 5.188047 11.483571 4.666965 28 C 5.397743 4.862280 6.539123 12.798227 5.478735 29 C 6.091552 5.321046 7.209250 13.882920 6.156708 30 C 5.855051 5.272370 6.682160 13.748313 6.099402 31 C 4.875213 4.768931 5.351400 12.526739 5.365544 32 H 2.099246 2.151316 6.390760 9.632671 1.080819 33 H 3.231604 2.148637 6.123361 12.218342 3.147733 34 H 3.263580 5.011557 1.927937 8.129928 4.385373 35 H 5.106354 6.101959 3.316544 10.930948 6.141946 36 H 6.952733 8.968078 3.347873 7.718481 8.260005 37 H 6.892583 9.098705 4.065747 5.634855 8.110333 38 H 8.053163 10.292477 5.827907 3.491085 9.109522 39 H 6.621100 8.673670 4.887690 3.492363 7.488020 40 H 5.162805 7.232225 2.525352 5.645728 6.252461 41 H 4.127784 4.409822 4.938398 10.682804 4.473099 42 H 7.027716 6.027994 8.283979 14.885497 6.964634 43 H 6.654015 5.950355 7.440820 14.657827 6.873062 44 H 3.262283 3.969339 4.037281 10.875537 4.124865 45 H 2.521353 4.195805 2.736936 9.113771 3.755215 46 H 5.644399 6.908393 3.002435 9.651969 6.641784 47 H 6.655785 7.875214 3.486594 10.576264 7.731734 48 H 6.075150 6.861184 4.184990 11.331903 6.939176 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345453 1.553561 0.000000 14 C 4.760682 2.549377 1.563860 0.000000 15 C 5.838835 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967957 2.521246 1.506466 2.487531 17 C 7.220319 4.774721 4.810342 3.917150 4.684108 18 C 6.667099 4.355012 4.256430 3.668952 4.359846 19 C 10.327586 8.891817 8.889466 8.909643 9.277425 20 C 7.370526 5.318434 5.261457 4.931489 5.495305 21 C 8.339231 6.338335 6.492126 6.137619 6.787284 22 C 9.209737 7.409950 7.554232 7.334113 7.902720 23 C 9.212854 7.603429 7.588078 7.528292 7.942803 24 C 8.345522 6.779615 6.570050 6.589328 6.879470 25 C 7.381598 5.594367 5.322432 5.229924 5.568369 26 C 3.218257 2.512376 1.526219 2.538084 3.003631 27 C 3.604309 3.567582 2.533093 3.629269 3.682436 28 C 4.236470 4.702373 3.806423 4.779019 4.685251 29 C 4.540019 5.064188 4.350954 5.133801 5.126505 30 C 4.234083 4.383327 3.849062 4.427637 4.659266 31 C 3.577136 3.107885 2.563009 3.125078 3.625365 32 H 3.131745 4.461319 5.201032 6.635850 7.615260 33 H 1.080481 2.855222 3.537822 4.813277 5.837733 34 H 4.371093 2.654322 1.924552 2.489225 3.077222 35 H 4.873968 2.750368 2.166518 1.092136 2.154568 36 H 8.144400 5.732754 5.869369 4.953831 5.684022 37 H 8.577674 6.487556 6.781242 6.303487 7.067211 38 H 10.037530 8.262297 8.510637 8.263544 8.883170 39 H 8.598817 7.242887 6.914811 7.064627 7.216594 40 H 6.848913 5.128765 4.619415 4.608404 4.789669 41 H 3.909992 3.807479 2.725250 3.871179 3.833232 42 H 5.363543 6.108753 5.433806 6.185484 6.094427 43 H 4.889635 5.066410 4.698339 5.102187 5.372335 44 H 2.734620 1.090390 2.190282 2.808460 4.227281 45 H 3.309235 1.090326 2.180529 2.761524 4.198279 46 H 6.021910 4.220152 2.781449 2.169406 1.092019 47 H 6.795412 4.715573 3.510935 2.171637 1.092362 48 H 5.800453 4.242458 2.824761 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034815 2.503556 3.719630 1.400220 22 C 5.972933 4.411657 3.775477 2.453565 2.420869 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538427 4.939308 3.764781 2.453884 2.420967 25 C 4.155795 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243161 5.748857 10.259906 6.750087 27 C 4.882331 7.241225 6.555603 10.499983 7.365002 28 C 6.138015 8.535042 7.909634 11.835972 8.746547 29 C 6.585709 8.991335 8.551654 12.881145 9.539874 30 C 5.874077 8.213813 7.955395 12.695042 9.080204 31 C 4.527637 6.847972 6.598199 11.452090 7.747496 32 H 6.810095 8.017873 7.115231 8.890656 7.194240 33 H 5.698032 7.609709 7.193099 11.233209 8.048763 34 H 2.454472 4.196851 3.177050 7.072821 3.773556 35 H 2.120030 4.267154 4.329062 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822898 2.753584 2.729187 4.584796 2.161083 38 H 6.859611 5.077238 4.648684 2.675222 3.403700 39 H 6.179887 5.875672 4.633388 2.675751 3.403951 40 H 3.778461 4.022944 2.686422 4.593757 2.150867 41 H 4.904320 7.144037 6.284344 9.742310 6.906708 42 H 7.650923 10.059155 9.629518 13.899873 10.611805 43 H 6.517581 8.772657 8.654723 13.586564 9.854592 44 H 3.356923 5.096212 4.951635 9.788388 6.059768 45 H 2.578858 3.930243 3.508493 8.030220 4.423004 46 H 2.771845 4.806172 4.202774 8.590969 5.103259 47 H 2.697496 4.501157 4.416762 9.468418 5.611686 48 H 3.440342 5.716545 5.412661 10.250095 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006311 9.043035 8.998962 7.905691 6.703365 27 C 8.679773 9.582244 9.339090 8.133341 7.057961 28 C 10.062974 10.965583 10.699704 9.473844 8.422839 29 C 10.818797 11.821087 11.682113 10.511748 9.379259 30 C 10.293918 11.396715 11.420308 10.344048 9.121987 31 C 8.937346 10.064546 10.148256 9.122586 7.868154 32 H 7.952032 8.385291 8.109607 7.361034 6.873131 33 H 9.046247 10.004215 10.065959 9.180717 8.133534 34 H 5.092800 5.979286 5.819168 4.709996 3.527840 35 H 6.793350 8.061476 8.385840 7.534763 6.162478 36 H 2.942578 4.261898 5.272326 5.281334 4.281176 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142503 1.083569 41 H 8.240184 9.027733 8.652633 7.394138 6.420586 42 H 11.896819 12.887975 12.721019 11.531022 10.420444 43 H 11.021270 12.176236 12.283213 11.253320 9.998530 44 H 6.997124 8.149458 8.469834 7.717778 6.493597 45 H 5.341389 6.429001 6.724721 6.024231 4.851311 46 H 6.461989 7.449122 7.319538 6.159821 4.928345 47 H 6.817015 7.974527 8.117417 7.144879 5.828551 48 H 7.844306 8.946468 8.938417 7.825016 6.542904 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561925 5.495503 6.274118 7.041944 7.094936 33 H 3.048135 3.539568 3.914423 3.897670 3.446135 34 H 3.196837 3.609067 4.993439 5.876958 5.635022 35 H 2.758250 4.039956 4.998499 5.055461 4.099253 36 H 7.296791 8.316402 9.605174 10.031076 9.209061 37 H 8.304763 9.118910 10.487692 11.129104 10.479904 38 H 10.014354 10.598365 11.982569 12.807925 12.337832 39 H 8.132902 8.176154 9.463666 10.594402 10.568304 40 H 5.898911 6.138725 7.481904 8.487262 8.321021 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751989 3.992007 4.927435 4.986590 4.058079 45 H 3.461333 4.469252 5.690133 6.121478 5.430691 46 H 3.332367 3.678450 4.770897 5.476434 5.248623 47 H 4.010329 4.743111 5.666998 5.990326 5.425992 48 H 2.668834 3.205871 3.956870 4.271317 3.876155 31 32 33 34 35 31 C 0.000000 32 H 6.402692 0.000000 33 H 2.984569 4.162574 0.000000 34 H 4.434894 5.021165 4.936251 0.000000 35 H 2.823617 7.125724 4.719639 3.491901 0.000000 36 H 7.845587 8.831629 8.538826 5.237015 5.212245 37 H 9.101217 8.409832 9.218398 5.623265 6.806149 38 H 10.991049 9.131611 10.836219 7.000004 8.928294 39 H 9.423258 7.409037 9.460377 4.996436 8.072326 40 H 7.125164 6.520593 7.560805 2.753171 5.623832 41 H 3.366997 5.156419 4.121489 3.169296 4.522482 42 H 3.386794 7.800799 4.659700 6.930344 6.062784 43 H 2.135572 7.887674 3.963409 6.556608 4.571930 44 H 2.820927 5.160792 2.697733 3.633230 2.563466 45 H 4.113564 4.604313 3.797372 2.539286 3.069945 46 H 4.259113 7.388517 6.178318 2.649080 3.061377 47 H 4.433047 8.585715 6.758483 3.890607 2.512758 48 H 3.077182 7.833865 5.640290 3.743943 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336578 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291719 4.957230 4.303253 0.000000 40 H 4.747340 4.297982 4.956501 2.472230 0.000000 41 H 8.219774 8.790839 10.066166 7.334450 5.456634 42 H 11.095008 12.212178 13.879312 11.572933 9.508755 43 H 9.718833 11.123532 13.085569 11.529994 9.239119 44 H 5.986363 7.000444 8.945719 8.242433 6.075865 45 H 4.835817 5.446901 7.241070 6.598855 4.560843 46 H 5.817044 6.899469 8.476109 6.381088 4.040948 47 H 5.393129 7.007476 8.908419 7.555912 5.157711 48 H 6.714358 8.125951 9.937003 8.086130 5.700465 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474770 5.983511 4.537926 0.000000 45 H 4.538613 7.176633 6.087116 1.772036 0.000000 46 H 3.518025 6.436376 6.083098 4.762110 4.410770 47 H 4.911944 6.909856 6.006488 4.907692 4.852655 48 H 3.563803 5.172615 4.574436 4.424437 4.755954 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729770 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 3126.4900101719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475545267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000017 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3650 3493. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3664 3568. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 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 0.000000022 0.000001830 0.000001150 2 9 0.000000335 0.000001915 0.000001243 3 9 -0.000001593 -0.000000421 -0.000000608 4 8 -0.000000617 -0.000000207 -0.000000416 5 7 0.000001744 -0.000000797 0.000000070 6 7 0.000001358 -0.000001125 -0.000000581 7 7 0.000002214 -0.000001177 -0.000000396 8 7 -0.000000286 0.000000421 0.000000413 9 7 -0.000000119 -0.000003189 -0.000001930 10 6 0.000002043 -0.000001788 -0.000000482 11 6 0.000001507 -0.000000370 0.000000478 12 6 0.000001190 0.000000467 0.000000501 13 6 0.000000056 0.000000410 0.000000308 14 6 -0.000000620 0.000001170 0.000000536 15 6 -0.000001655 0.000001337 0.000000429 16 6 -0.000000298 0.000001072 0.000000586 17 6 0.000000217 0.000001096 0.000000787 18 6 0.000000034 0.000000493 0.000000052 19 6 -0.000000057 -0.000002436 -0.000001584 20 6 -0.000000052 -0.000000320 -0.000000202 21 6 0.000000450 -0.000000382 -0.000000252 22 6 0.000000517 -0.000001123 -0.000000541 23 6 -0.000000126 -0.000001790 -0.000001117 24 6 -0.000000615 -0.000001784 -0.000001218 25 6 -0.000000667 -0.000000978 -0.000000778 26 6 -0.000000337 0.000000515 0.000000203 27 6 -0.000000910 0.000000052 -0.000000175 28 6 -0.000000893 0.000000071 -0.000000210 29 6 -0.000000823 0.000000786 0.000000330 30 6 -0.000000301 0.000001399 0.000000771 31 6 0.000000009 0.000001210 0.000000725 32 1 0.000002259 -0.000002375 -0.000000961 33 1 0.000001692 0.000000036 0.000000394 34 1 -0.000000405 -0.000000318 -0.000000264 35 1 -0.000000215 0.000001743 0.000001066 36 1 0.000000411 0.000001353 0.000000947 37 1 0.000000916 0.000000116 0.000000243 38 1 0.000000892 -0.000001154 -0.000000536 39 1 -0.000001023 -0.000002262 -0.000001601 40 1 -0.000001019 -0.000000989 -0.000000806 41 1 -0.000001037 -0.000000547 -0.000000577 42 1 -0.000000932 0.000000870 0.000000307 43 1 -0.000000060 0.000001925 0.000001188 44 1 0.000001346 0.000000821 0.000000882 45 1 0.000001226 0.000000256 0.000000391 46 1 -0.000001947 0.000000772 0.000000006 47 1 -0.000001977 0.000001877 0.000000696 48 1 -0.000001855 0.000001520 0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000314 RMS 0.000000084 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -1.56D-10 DEPred=-4.55D-11 R= 3.42D+00 Trust test= 3.42D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00235 0.00299 0.00435 0.00527 Eigenvalues --- 0.00633 0.00718 0.01018 0.01494 0.01549 Eigenvalues --- 0.01637 0.01828 0.01904 0.01983 0.02020 Eigenvalues --- 0.02089 0.02147 0.02163 0.02173 0.02207 Eigenvalues --- 0.02214 0.02225 0.02242 0.02248 0.02251 Eigenvalues --- 0.02258 0.02279 0.02306 0.02351 0.02435 Eigenvalues --- 0.02500 0.02892 0.03421 0.03972 0.04377 Eigenvalues --- 0.04746 0.04916 0.05040 0.05424 0.05591 Eigenvalues --- 0.05964 0.06084 0.06441 0.06648 0.07694 Eigenvalues --- 0.08379 0.08718 0.08960 0.09561 0.11801 Eigenvalues --- 0.13112 0.13647 0.14504 0.15517 0.15641 Eigenvalues --- 0.15893 0.15925 0.15987 0.16002 0.16007 Eigenvalues --- 0.16016 0.16017 0.16099 0.16696 0.18807 Eigenvalues --- 0.19515 0.20104 0.20522 0.21121 0.21412 Eigenvalues --- 0.21897 0.22843 0.23107 0.23276 0.23557 Eigenvalues --- 0.23874 0.24378 0.24648 0.24733 0.24952 Eigenvalues --- 0.25180 0.25391 0.25649 0.25901 0.26657 Eigenvalues --- 0.27186 0.29466 0.29622 0.29890 0.30953 Eigenvalues --- 0.31645 0.32196 0.33361 0.34012 0.34399 Eigenvalues --- 0.34584 0.34679 0.34762 0.35016 0.35202 Eigenvalues --- 0.35335 0.35511 0.35529 0.35551 0.35599 Eigenvalues --- 0.35731 0.35798 0.35953 0.36083 0.36821 Eigenvalues --- 0.38070 0.39223 0.40508 0.42139 0.42790 Eigenvalues --- 0.43149 0.43665 0.45237 0.45701 0.46162 Eigenvalues --- 0.46597 0.46704 0.46987 0.47516 0.47697 Eigenvalues --- 0.48078 0.48327 0.49670 0.50111 0.52946 Eigenvalues --- 0.53152 0.53509 0.54577 0.56244 0.59740 Eigenvalues --- 0.62804 0.67273 1.26155 Eigenvalue 1 is 2.98D-07 Eigenvector: D33 D36 D35 D34 D38 1 0.25963 0.23954 0.20959 0.20156 0.18949 D53 D52 D37 D42 D44 1 0.18807 0.18517 0.18147 0.18039 0.17236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-8.10692756D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16987 0.15053 -0.00085 0.62021 0.06024 Iteration 1 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.820812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992877 7.927231 6.676608 2 9 0 -2.008222 10.811959 2.835798 3 9 0 2.410639 9.471204 -0.001272 4 8 0 1.072972 8.393576 4.469782 5 7 0 1.117567 11.168652 5.085053 6 7 0 2.150459 10.905428 5.917308 7 7 0 2.702088 12.547898 4.464188 8 7 0 -0.511189 7.358216 6.486002 9 7 0 3.789608 4.282777 11.979356 10 6 0 3.071528 11.757054 5.506380 11 6 0 1.466687 12.143152 4.227429 12 6 0 -0.104990 10.395905 5.144849 13 6 0 -0.064653 9.168948 4.192747 14 6 0 -1.365127 8.318996 4.371652 15 6 0 -1.373253 7.103719 3.433122 16 6 0 -1.499131 7.858961 5.799886 17 6 0 -2.209193 7.235592 8.040147 18 6 0 -0.890802 7.007278 7.765119 19 6 0 2.997896 4.745130 11.268984 20 6 0 0.109868 6.429483 8.681374 21 6 0 -0.108312 6.399062 10.064157 22 6 0 0.832876 5.844390 10.916443 23 6 0 2.017664 5.317005 10.389952 24 6 0 2.251529 5.349772 9.010914 25 6 0 1.300903 5.903266 8.167523 26 6 0 0.061706 9.652646 2.750730 27 6 0 1.187190 9.326286 1.996228 28 6 0 1.312088 9.800867 0.700739 29 6 0 0.351360 10.601342 0.105451 30 6 0 -0.777138 10.933127 0.846807 31 6 0 -0.900396 10.457875 2.141110 32 1 0 4.041873 11.814047 5.978982 33 1 0 0.798884 12.522196 3.467295 34 1 0 0.906311 7.948039 5.319919 35 1 0 -2.219949 8.956329 4.135334 36 1 0 -2.757675 7.021903 8.945362 37 1 0 -1.011554 6.826231 10.485615 38 1 0 0.658286 5.826294 11.986003 39 1 0 3.170403 4.941421 8.606025 40 1 0 1.475852 5.925018 7.098392 41 1 0 1.960863 8.706608 2.429081 42 1 0 0.483667 10.955188 -0.909698 43 1 0 -1.560768 11.556278 0.432869 44 1 0 -0.945935 11.045306 4.899821 45 1 0 -0.211064 10.061044 6.177044 46 1 0 -0.493681 6.482375 3.614205 47 1 0 -2.269515 6.501846 3.599607 48 1 0 -1.364703 7.426090 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727882 5.419680 0.000000 4 O 4.649590 4.244083 4.789672 0.000000 5 N 5.471344 3.867420 5.515802 2.842814 0.000000 6 N 5.991669 5.176782 6.095432 3.092849 1.352332 7 N 7.660156 5.277515 5.430592 4.462336 2.190548 8 N 2.553210 5.243418 7.422029 2.765263 4.374348 9 N 9.348972 12.643169 13.128473 8.981786 10.103786 10 C 7.267323 5.816276 5.999676 4.047437 2.083674 11 C 6.607585 3.972871 5.090409 3.777971 1.344267 12 C 4.096405 3.021111 5.802243 2.419222 1.447535 13 C 4.035582 2.884139 4.879367 1.404329 2.488507 14 C 2.848837 2.997880 5.891219 2.441213 3.846199 15 C 3.717736 3.809334 5.631863 2.953373 5.045467 16 C 1.733373 4.214877 7.179071 2.944605 4.279269 17 C 1.718069 6.317914 9.539666 4.986085 5.938760 18 C 2.539663 6.326329 8.791318 4.078906 5.341660 19 C 8.191767 11.531967 12.235168 7.952713 9.112534 20 C 3.986146 7.606784 9.483352 4.745813 6.033962 21 C 4.704413 8.679429 10.821092 6.055621 7.003088 22 C 6.078718 9.901789 11.612047 6.936529 7.901514 23 C 6.760748 10.171899 11.197738 6.738408 7.949459 24 C 6.292541 9.279711 9.911157 5.592461 7.110388 25 C 4.975521 7.966986 8.982812 4.463954 6.104057 26 C 5.264984 2.373995 3.622695 2.358613 2.976942 27 C 6.429329 3.622536 2.346878 2.646027 3.597221 28 C 7.599622 4.074954 1.344735 4.030302 4.596834 29 C 7.843143 3.614801 2.351431 4.943919 5.070045 30 C 6.923258 2.342293 3.608099 4.795641 4.648453 31 C 5.599409 1.354713 4.065252 3.684864 3.639255 32 H 8.067324 6.891113 6.626709 4.774063 3.125253 33 H 6.766894 3.347170 4.892572 4.257418 2.133256 34 H 4.128523 4.781987 5.735688 0.974173 3.236068 35 H 2.848602 2.275299 6.230486 3.357361 4.115258 36 H 2.454013 7.228622 10.618512 6.048649 6.864037 37 H 4.432423 8.683264 11.343813 6.556834 7.249541 38 H 6.777507 10.756086 12.651122 7.953394 8.739270 39 H 7.115035 9.725066 9.756113 5.781444 7.442431 40 H 4.914905 7.361432 7.990901 3.628454 5.628285 41 H 6.571793 4.511271 2.587184 2.247398 3.718467 42 H 8.877326 4.500974 2.596279 5.987315 6.031951 43 H 7.362418 2.555052 4.506449 5.765062 5.382058 44 H 4.131506 2.333044 6.145331 3.360445 2.075467 45 H 3.541357 3.867502 6.737420 2.709971 2.045604 46 H 4.208552 4.652424 5.517232 2.615168 5.169207 47 H 3.467407 4.385061 6.609634 3.938028 5.954658 48 H 4.613144 3.475253 4.914433 3.347495 5.237772 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471073 6.430060 0.000000 9 N 9.126596 11.223756 7.624443 0.000000 10 C 1.320036 1.359443 5.757195 9.913621 0.000000 11 C 2.203450 1.321397 5.648783 11.281570 2.088133 12 C 2.437900 3.601952 3.345331 9.962365 3.474722 13 C 3.300939 4.375596 2.955869 9.968013 4.273120 14 C 4.630122 5.868085 2.474425 10.036908 5.726409 15 C 5.748106 6.878269 3.182452 10.375499 6.760769 16 C 4.755445 6.435873 1.302892 8.885140 6.014332 17 C 6.081177 8.070239 2.305130 7.760290 7.399298 18 C 5.278186 7.382647 1.379639 6.862138 6.585008 19 C 8.204137 10.357410 6.482193 1.159830 9.076349 20 C 5.642531 7.870150 2.463315 5.387533 6.872774 21 C 6.527307 8.778735 3.726323 4.831193 7.719637 22 C 7.234742 9.490130 4.871037 3.508658 8.321054 23 C 7.159096 9.373843 5.079613 2.595307 8.150714 24 C 6.359711 8.525769 4.247546 3.509390 7.348974 25 C 5.550391 7.734930 2.868462 4.832154 6.669604 26 C 3.994943 4.276686 4.420958 11.309301 4.591423 27 C 4.335487 4.331804 5.188049 11.483571 4.666961 28 C 5.397732 4.862286 6.539124 12.798228 5.478730 29 C 6.091544 5.321052 7.209249 13.882919 6.156705 30 C 5.855047 5.272376 6.682158 13.748309 6.099403 31 C 4.875212 4.768939 5.351397 12.526734 5.365546 32 H 2.099247 2.151316 6.390764 9.632661 1.080819 33 H 3.231603 2.148637 6.123362 12.218332 3.147732 34 H 3.263576 5.011566 1.927938 8.129923 4.385377 35 H 5.106358 6.101964 3.316543 10.930945 6.141951 36 H 6.952745 8.968085 3.347874 7.718475 8.260015 37 H 6.892576 9.098692 4.065745 5.634853 8.110324 38 H 8.053151 10.292463 5.827905 3.491083 9.109510 39 H 6.621093 8.673675 4.887691 3.492362 7.488019 40 H 5.162803 7.232235 2.525354 5.645727 6.252465 41 H 4.127770 4.409828 4.938401 10.682806 4.473093 42 H 7.027708 6.027999 8.283979 14.885497 6.964630 43 H 6.654013 5.950360 7.440816 14.657821 6.873063 44 H 3.262285 3.969336 4.037277 10.875523 4.124864 45 H 2.521356 4.195804 2.736934 9.113758 3.755216 46 H 5.644392 6.908399 3.002436 9.651972 6.641783 47 H 6.655783 7.875220 3.486597 10.576268 7.731736 48 H 6.075142 6.861188 4.184990 11.331904 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345459 1.553561 0.000000 14 C 4.760687 2.549379 1.563860 0.000000 15 C 5.838841 3.921351 2.560202 1.535514 0.000000 16 C 5.442700 2.967960 2.521247 1.506466 2.487531 17 C 7.220322 4.774725 4.810343 3.917150 4.684108 18 C 6.667098 4.355010 4.256428 3.668952 4.359846 19 C 10.327576 8.891805 8.889460 8.909640 9.277426 20 C 7.370522 5.318428 5.261454 4.931488 5.495307 21 C 8.339219 6.338325 6.492120 6.137617 6.787286 22 C 9.209724 7.409938 7.554226 7.334111 7.902722 23 C 9.212846 7.603419 7.588073 7.528291 7.942805 24 C 8.345520 6.779609 6.570048 6.589328 6.879473 25 C 7.381598 5.594363 5.322430 5.229924 5.568371 26 C 3.218266 2.512376 1.526219 2.538083 3.003630 27 C 3.604318 3.567580 2.533093 3.629269 3.682436 28 C 4.236478 4.702371 3.806423 4.779019 4.685251 29 C 4.540026 5.064187 4.350955 5.133800 5.126504 30 C 4.234091 4.383328 3.849062 4.427634 4.659264 31 C 3.577145 3.107887 2.563009 3.125075 3.625362 32 H 3.131745 4.461319 5.201032 6.635852 7.615259 33 H 1.080481 2.855221 3.537831 4.813284 5.837742 34 H 4.371101 2.654323 1.924553 2.489227 3.077221 35 H 4.873973 2.750374 2.166519 1.092135 2.154567 36 H 8.144403 5.732759 5.869371 4.953833 5.684022 37 H 8.577658 6.487543 6.781234 6.303484 7.067212 38 H 10.037513 8.262283 8.510629 8.263541 8.883172 39 H 8.598818 7.242882 6.914810 7.064628 7.216597 40 H 6.848919 5.128764 4.619416 4.608406 4.789670 41 H 3.910000 3.807475 2.725251 3.871180 3.833234 42 H 5.363549 6.108752 5.433806 6.185483 6.094427 43 H 4.889642 5.066410 4.698339 5.102184 5.372332 44 H 2.734615 1.090390 2.190281 2.808461 4.227282 45 H 3.309232 1.090325 2.180529 2.761527 4.198281 46 H 6.021916 4.220151 2.781447 2.169406 1.092020 47 H 6.795418 4.715575 3.510935 2.171637 1.092362 48 H 5.800457 4.242458 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735000 6.613741 5.702312 0.000000 20 C 3.596562 2.537524 1.474691 4.227703 0.000000 21 C 4.716958 3.034815 2.503556 3.719627 1.400220 22 C 5.972932 4.411656 3.775476 2.453562 2.420869 23 C 6.316493 5.202776 4.266842 1.435477 2.792226 24 C 5.538427 4.939306 3.764781 2.453882 2.420967 25 C 4.155796 3.756607 2.486834 3.720232 1.399825 26 C 3.866636 6.243162 5.748856 10.259902 6.750085 27 C 4.882333 7.241227 6.555604 10.499983 7.365002 28 C 6.138017 8.535044 7.909635 11.835972 8.746548 29 C 6.585709 8.991335 8.551653 12.881143 9.539873 30 C 5.874075 8.213811 7.955391 12.695038 9.080200 31 C 4.527635 6.847970 6.598196 11.452084 7.747492 32 H 6.810102 8.017884 7.115236 8.890647 7.194241 33 H 5.698036 7.609710 7.193098 11.233199 8.048759 34 H 2.454476 4.196854 3.177050 7.072816 3.773554 35 H 2.120030 4.267155 4.329061 9.790254 5.699077 36 H 3.489788 1.079773 2.208711 6.611318 2.939976 37 H 4.822895 2.753585 2.729186 4.584794 2.161083 38 H 6.859608 5.077237 4.648684 2.675220 3.403699 39 H 6.179887 5.875670 4.633387 2.675750 3.403950 40 H 3.778462 4.022942 2.686422 4.593756 2.150867 41 H 4.904323 7.144041 6.284347 9.742312 6.906710 42 H 7.650922 10.059155 9.629517 13.899873 10.611804 43 H 6.517578 8.772654 8.654718 13.586558 9.854587 44 H 3.356923 5.096213 4.951630 9.788374 6.059760 45 H 2.578862 3.930248 3.508492 8.030207 4.422997 46 H 2.771845 4.806172 4.202775 8.590971 5.103262 47 H 2.697496 4.501158 4.416764 9.468422 5.611690 48 H 3.440342 5.716545 5.412661 10.250096 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006306 9.043030 8.998959 7.905691 6.703365 27 C 8.679772 9.582243 9.339090 8.133345 7.057965 28 C 10.062972 10.965581 10.699706 9.473849 8.422843 29 C 10.818793 11.821083 11.682112 10.511751 9.379262 30 C 10.293912 11.396709 11.420305 10.344048 9.121987 31 C 8.937339 10.064539 10.148251 9.122585 7.868153 32 H 7.952028 8.385284 8.109601 7.361032 6.873132 33 H 9.046235 10.004202 10.065951 9.180716 8.133535 34 H 5.092797 5.979282 5.819165 4.709994 3.527839 35 H 6.793347 8.061473 8.385838 7.534762 6.162478 36 H 2.942577 4.261897 5.272322 5.281330 4.281173 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146911 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240184 9.027733 8.652635 7.394144 6.420591 42 H 11.896815 12.887972 12.721019 11.531026 10.420447 43 H 11.021262 12.176228 12.283208 11.253318 9.998529 44 H 6.997111 8.149445 8.469822 7.717770 6.493592 45 H 5.341378 6.428988 6.724710 6.024223 4.851306 46 H 6.461992 7.449126 7.319542 6.159825 4.928348 47 H 6.817021 7.974533 8.117422 7.144883 5.828554 48 H 7.844306 8.946470 8.938419 7.825018 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561923 5.495497 6.274111 7.041939 7.094936 33 H 3.048150 3.539585 3.914440 3.897686 3.446150 34 H 3.196838 3.609069 4.993441 5.876960 5.635023 35 H 2.758249 4.039956 4.998498 5.055458 4.099250 36 H 7.296793 8.316405 9.605177 10.031077 9.209060 37 H 8.304755 9.118905 10.487687 11.129097 10.479894 38 H 10.014347 10.598362 11.982565 12.807919 12.337823 39 H 8.132904 8.176160 9.463673 10.594407 10.568306 40 H 5.898914 6.138731 7.481911 8.487267 8.321024 41 H 2.145983 1.081634 2.146038 3.402907 3.867510 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377355 2.162254 1.083392 44 H 2.751988 3.992005 4.927432 4.986588 4.058078 45 H 3.461332 4.469251 5.690132 6.121477 5.430690 46 H 3.332365 3.678451 4.770898 5.476434 5.248621 47 H 4.010328 4.743110 5.666997 5.990324 5.425988 48 H 2.668831 3.205869 3.956869 4.271315 3.876151 31 32 33 34 35 31 C 0.000000 32 H 6.402693 0.000000 33 H 2.984584 4.162574 0.000000 34 H 4.434895 5.021168 4.936261 0.000000 35 H 2.823613 7.125728 4.719644 3.491904 0.000000 36 H 7.845586 8.831642 8.538826 5.237018 5.212246 37 H 9.101206 8.409826 9.218380 5.623262 6.806145 38 H 10.991039 9.131601 10.836201 7.000000 8.928290 39 H 9.423258 7.409035 9.460380 4.996435 8.072327 40 H 7.125166 6.520598 7.560814 2.753172 5.623833 41 H 3.366996 5.156411 4.121504 3.169298 4.522483 42 H 3.386794 7.800793 4.659714 6.930346 6.062782 43 H 2.135572 7.887674 3.963420 6.556609 4.571925 44 H 2.820928 5.160792 2.697727 3.633230 2.563470 45 H 4.113564 4.604315 3.797368 2.539287 3.069950 46 H 4.259110 7.388514 6.178328 2.649077 3.061376 47 H 4.433043 8.585716 6.758491 3.890607 2.512757 48 H 3.077177 7.833860 5.640300 3.743941 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291714 4.957230 4.303252 0.000000 40 H 4.747337 4.297982 4.956501 2.472231 0.000000 41 H 8.219778 8.790837 10.066165 7.334457 5.456642 42 H 11.095008 12.212171 13.879306 11.572939 9.508761 43 H 9.718830 11.123519 13.085558 11.529995 9.239120 44 H 5.986365 7.000429 8.945702 8.242427 6.075863 45 H 4.835824 5.446888 7.241056 6.598849 4.560841 46 H 5.817044 6.899472 8.476112 6.381091 4.040949 47 H 5.393130 7.007482 8.908425 7.555916 5.157713 48 H 6.714359 8.125951 9.937004 8.086132 5.700466 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474767 5.983510 4.537926 0.000000 45 H 4.538611 7.176632 6.087115 1.772034 0.000000 46 H 3.518027 6.436377 6.083096 4.762109 4.410769 47 H 4.911945 6.909855 6.006482 4.907693 4.852659 48 H 3.563802 5.172614 4.574432 4.424436 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729771 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 3126.4899976792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475420515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3674 3584. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000258 0.000002098 0.000001026 2 9 0.000000399 0.000001867 0.000001119 3 9 -0.000001600 -0.000000469 -0.000000594 4 8 -0.000000581 -0.000000369 -0.000000373 5 7 0.000001752 -0.000000152 -0.000000270 6 7 0.000001760 -0.000001017 0.000000279 7 7 0.000001865 -0.000001832 -0.000000361 8 7 -0.000000456 0.000000491 0.000000398 9 7 -0.000000447 -0.000002909 -0.000002244 10 6 0.000001963 -0.000001756 -0.000000529 11 6 0.000001808 -0.000000016 -0.000000171 12 6 0.000000691 -0.000000030 0.000000443 13 6 -0.000000041 0.000000180 0.000000064 14 6 -0.000000606 0.000000964 0.000000937 15 6 -0.000001403 0.000001356 0.000000370 16 6 -0.000000293 0.000001192 0.000000322 17 6 0.000000363 0.000001219 0.000000643 18 6 -0.000000034 0.000000168 0.000000436 19 6 0.000000956 -0.000003129 -0.000000763 20 6 0.000000155 -0.000000356 -0.000000204 21 6 0.000000437 -0.000000478 -0.000000264 22 6 0.000000131 -0.000000925 -0.000000636 23 6 -0.000000433 -0.000001600 -0.000001370 24 6 -0.000000512 -0.000001666 -0.000001532 25 6 -0.000000779 -0.000000892 -0.000000655 26 6 -0.000000517 0.000000568 0.000000415 27 6 -0.000000721 0.000000053 -0.000000208 28 6 -0.000000921 0.000000129 -0.000000253 29 6 -0.000000758 0.000000679 0.000000311 30 6 -0.000000333 0.000001387 0.000000874 31 6 0.000000001 0.000001507 0.000000945 32 1 0.000002163 -0.000002379 -0.000000948 33 1 0.000001648 -0.000000075 0.000000460 34 1 -0.000000517 -0.000000070 -0.000000505 35 1 -0.000000207 0.000001918 0.000001080 36 1 0.000000398 0.000001410 0.000000906 37 1 0.000000845 0.000000024 0.000000243 38 1 0.000000843 -0.000001263 -0.000000429 39 1 -0.000000961 -0.000002247 -0.000001610 40 1 -0.000000961 -0.000000976 -0.000000773 41 1 -0.000000988 -0.000000585 -0.000000603 42 1 -0.000000963 0.000000865 0.000000306 43 1 -0.000000013 0.000001898 0.000001134 44 1 0.000001321 0.000001082 0.000000794 45 1 0.000001284 0.000000067 0.000000646 46 1 -0.000002078 0.000000787 -0.000000021 47 1 -0.000002021 0.000001858 0.000000715 48 1 -0.000001896 0.000001428 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000994 RMS 0.000000147 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= 9.69D-11 DEPred=-1.82D-11 R=-5.32D+00 Trust test=-5.32D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00306 0.00307 0.00463 0.00582 Eigenvalues --- 0.00712 0.00893 0.01041 0.01503 0.01582 Eigenvalues --- 0.01748 0.01862 0.01896 0.02020 0.02067 Eigenvalues --- 0.02131 0.02149 0.02163 0.02173 0.02206 Eigenvalues --- 0.02215 0.02225 0.02233 0.02245 0.02255 Eigenvalues --- 0.02266 0.02289 0.02296 0.02392 0.02479 Eigenvalues --- 0.02730 0.03388 0.03864 0.03988 0.04531 Eigenvalues --- 0.04620 0.05038 0.05142 0.05506 0.05634 Eigenvalues --- 0.05864 0.06177 0.06372 0.07432 0.07592 Eigenvalues --- 0.08219 0.08479 0.08849 0.09279 0.11346 Eigenvalues --- 0.13275 0.13976 0.14543 0.14880 0.15758 Eigenvalues --- 0.15789 0.15859 0.15986 0.15994 0.16002 Eigenvalues --- 0.16014 0.16034 0.16085 0.16496 0.18420 Eigenvalues --- 0.19001 0.19722 0.20586 0.20916 0.21474 Eigenvalues --- 0.22146 0.22667 0.22745 0.23334 0.23688 Eigenvalues --- 0.23906 0.24208 0.24370 0.24656 0.24950 Eigenvalues --- 0.25049 0.25611 0.25727 0.26112 0.26493 Eigenvalues --- 0.27988 0.28790 0.29082 0.29816 0.30542 Eigenvalues --- 0.31463 0.31923 0.32683 0.33762 0.34359 Eigenvalues --- 0.34561 0.34610 0.34711 0.35049 0.35122 Eigenvalues --- 0.35335 0.35506 0.35528 0.35559 0.35595 Eigenvalues --- 0.35703 0.35807 0.36009 0.36067 0.36830 Eigenvalues --- 0.37614 0.39384 0.40540 0.41795 0.42111 Eigenvalues --- 0.43222 0.43511 0.44806 0.45668 0.46008 Eigenvalues --- 0.46477 0.46952 0.47160 0.47488 0.47800 Eigenvalues --- 0.48245 0.48992 0.50153 0.50219 0.52704 Eigenvalues --- 0.53189 0.53609 0.54864 0.56766 0.59672 Eigenvalues --- 0.63652 0.67798 1.26263 Eigenvalue 1 is 2.26D-07 Eigenvector: D68 D66 D64 D13 D16 1 0.28477 0.27003 0.26482 0.24640 0.22031 D15 D60 D14 D62 D10 1 0.19477 -0.18048 0.16931 -0.16868 -0.15798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.27807590D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20718 0.26406 0.13174 0.00617 0.39085 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.867390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992872 7.927241 6.676612 2 9 0 -2.008223 10.811962 2.835792 3 9 0 2.410641 9.471200 -0.001270 4 8 0 1.072971 8.393580 4.469781 5 7 0 1.117561 11.168656 5.085052 6 7 0 2.150449 10.905438 5.917314 7 7 0 2.702086 12.547896 4.464185 8 7 0 -0.511187 7.358219 6.486003 9 7 0 3.789608 4.282765 11.979355 10 6 0 3.071521 11.757059 5.506383 11 6 0 1.466685 12.143151 4.227424 12 6 0 -0.104995 10.395908 5.144847 13 6 0 -0.064655 9.168950 4.192745 14 6 0 -1.365127 8.318996 4.371653 15 6 0 -1.373254 7.103718 3.433125 16 6 0 -1.499128 7.858965 5.799888 17 6 0 -2.209189 7.235600 8.040150 18 6 0 -0.890799 7.007281 7.765121 19 6 0 2.997897 4.745120 11.268984 20 6 0 0.109871 6.429483 8.681376 21 6 0 -0.108310 6.399058 10.064158 22 6 0 0.832877 5.844383 10.916444 23 6 0 2.017665 5.316999 10.389952 24 6 0 2.251530 5.349769 9.010914 25 6 0 1.300905 5.903266 8.167524 26 6 0 0.061705 9.652647 2.750728 27 6 0 1.187190 9.326286 1.996229 28 6 0 1.312090 9.800865 0.700739 29 6 0 0.351363 10.601339 0.105449 30 6 0 -0.777135 10.933126 0.846803 31 6 0 -0.900395 10.457877 2.141107 32 1 0 4.041864 11.814053 5.978988 33 1 0 0.798885 12.522190 3.467285 34 1 0 0.906311 7.948046 5.319919 35 1 0 -2.219950 8.956329 4.135335 36 1 0 -2.757672 7.021914 8.945365 37 1 0 -1.011553 6.826225 10.485617 38 1 0 0.658286 5.826283 11.986003 39 1 0 3.170404 4.941418 8.606024 40 1 0 1.475854 5.925020 7.098393 41 1 0 1.960863 8.706608 2.429083 42 1 0 0.483671 10.955183 -0.909700 43 1 0 -1.560764 11.556277 0.432863 44 1 0 -0.945940 11.045308 4.899817 45 1 0 -0.211069 10.061046 6.177042 46 1 0 -0.493682 6.482374 3.614208 47 1 0 -2.269516 6.501845 3.599612 48 1 0 -1.364705 7.426085 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903371 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649587 4.244084 4.789668 0.000000 5 N 5.471334 3.867419 5.515804 2.842814 0.000000 6 N 5.991656 5.176782 6.095439 3.092853 1.352332 7 N 7.660146 5.277513 5.430588 4.462330 2.190548 8 N 2.553210 5.243424 7.422027 2.765263 4.374347 9 N 9.348975 12.643180 13.128472 8.981794 10.103798 10 C 7.267311 5.816276 5.999680 4.047436 2.083674 11 C 6.607577 3.972869 5.090406 3.777966 1.344267 12 C 4.096396 3.021111 5.802244 2.419222 1.447535 13 C 4.035578 2.884141 4.879366 1.404329 2.488508 14 C 2.848835 2.997886 5.891219 2.441212 3.846198 15 C 3.717736 3.809339 5.631865 2.953374 5.045468 16 C 1.733372 4.214882 7.179069 2.944604 4.279264 17 C 1.718070 6.317918 9.539663 4.986083 5.938754 18 C 2.539664 6.326335 8.791316 4.078907 5.341659 19 C 8.191770 11.531979 12.235167 7.952720 9.112545 20 C 3.986147 7.606792 9.483350 4.745816 6.033965 21 C 4.704414 8.679439 10.821091 6.055625 7.003094 22 C 6.078719 9.901799 11.612046 6.936535 7.901522 23 C 6.760750 10.171908 11.197737 6.738414 7.949467 24 C 6.292542 9.279719 9.911154 5.592466 7.110395 25 C 4.975522 7.966994 8.982809 4.463958 6.104062 26 C 5.264982 2.373995 3.622695 2.358612 2.976942 27 C 6.429326 3.622536 2.346878 2.646024 3.597222 28 C 7.599620 4.074954 1.344734 4.030298 4.596836 29 C 7.843143 3.614801 2.351431 4.943916 5.070045 30 C 6.923259 2.342293 3.608099 4.795639 4.648452 31 C 5.599409 1.354713 4.065252 3.684863 3.639254 32 H 8.067311 6.891112 6.626714 4.774062 3.125253 33 H 6.766888 3.347166 4.892563 4.257410 2.133256 34 H 4.128520 4.781988 5.735683 0.974172 3.236065 35 H 2.848599 2.275305 6.230487 3.357360 4.115256 36 H 2.454012 7.228625 10.618509 6.048648 6.864030 37 H 4.432424 8.683275 11.343813 6.556838 7.249546 38 H 6.777508 10.756097 12.651122 7.953400 8.739279 39 H 7.115037 9.725073 9.756110 5.781450 7.442440 40 H 4.914906 7.361438 7.990897 3.628458 5.628289 41 H 6.571788 4.511271 2.587184 2.247395 3.718469 42 H 8.877326 4.500973 2.596279 5.987312 6.031952 43 H 7.362421 2.555053 4.506449 5.765060 5.382058 44 H 4.131498 2.333044 6.145333 3.360446 2.075467 45 H 3.541345 3.867504 6.737420 2.709971 2.045604 46 H 4.208552 4.652430 5.517233 2.615170 5.169210 47 H 3.467409 4.385066 6.609636 3.938029 5.954658 48 H 4.613145 3.475258 4.914437 3.347496 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471070 6.430056 0.000000 9 N 9.126608 11.223765 7.624446 0.000000 10 C 1.320036 1.359443 5.757190 9.913631 0.000000 11 C 2.203451 1.321397 5.648781 11.281581 2.088133 12 C 2.437900 3.601952 3.345332 9.962377 3.474722 13 C 3.300941 4.375593 2.955870 9.968021 4.273119 14 C 4.630122 5.868081 2.474426 10.036912 5.726407 15 C 5.748109 6.878267 3.182452 10.375499 6.760769 16 C 4.755439 6.435866 1.302892 8.885142 6.014325 17 C 6.081166 8.070232 2.305129 7.760293 7.399288 18 C 5.278182 7.382643 1.379640 6.862140 6.585003 19 C 8.204148 10.357418 6.482196 1.159830 9.076358 20 C 5.642531 7.870150 2.463315 5.387535 6.872773 21 C 6.527309 8.778738 3.726324 4.831195 7.719638 22 C 7.234747 9.490136 4.871038 3.508659 8.321059 23 C 7.159104 9.373848 5.079615 2.595309 8.150719 24 C 6.359719 8.525772 4.247546 3.509391 7.348978 25 C 5.550395 7.734930 2.868463 4.832155 6.669605 26 C 3.994947 4.276682 4.420959 11.309308 4.591424 27 C 4.335493 4.331799 5.188048 11.483574 4.666963 28 C 5.397739 4.862282 6.539124 12.798230 5.478732 29 C 6.091549 5.321049 7.209250 13.882923 6.156707 30 C 5.855049 5.272372 6.682161 13.748315 6.099402 31 C 4.875213 4.768934 5.351400 12.526742 5.365545 32 H 2.099246 2.151316 6.390758 9.632671 1.080819 33 H 3.231603 2.148637 6.123361 12.218343 3.147733 34 H 3.263575 5.011557 1.927939 8.129931 4.385371 35 H 5.106355 6.101961 3.316544 10.930948 6.141948 36 H 6.952733 8.968077 3.347873 7.718478 8.260005 37 H 6.892577 9.098696 4.065746 5.634855 8.110325 38 H 8.053157 10.292471 5.827906 3.491084 9.109516 39 H 6.621103 8.673677 4.887692 3.492363 7.488025 40 H 5.162808 7.232232 2.525354 5.645728 6.252465 41 H 4.127778 4.409824 4.938398 10.682808 4.473096 42 H 7.027713 6.027996 8.283980 14.885501 6.964632 43 H 6.654014 5.950357 7.440821 14.657829 6.873062 44 H 3.262283 3.969337 4.037279 10.875535 4.124864 45 H 2.521354 4.195804 2.736933 9.113769 3.755215 46 H 5.644397 6.908397 3.002436 9.651971 6.641785 47 H 6.655784 7.875217 3.486596 10.576265 7.731735 48 H 6.075148 6.861188 4.184991 11.331904 6.939176 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345456 1.553561 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838840 3.921350 2.560203 1.535514 0.000000 16 C 5.442696 2.967956 2.521246 1.506466 2.487531 17 C 7.220317 4.774721 4.810342 3.917149 4.684108 18 C 6.667097 4.355010 4.256430 3.668952 4.359846 19 C 10.327586 8.891816 8.889468 8.909644 9.277426 20 C 7.370524 5.318433 5.261458 4.931490 5.495306 21 C 8.339225 6.338331 6.492125 6.137619 6.787284 22 C 9.209732 7.409947 7.554232 7.334114 7.902721 23 C 9.212854 7.603428 7.588079 7.528293 7.942804 24 C 8.345525 6.779617 6.570053 6.589330 6.879471 25 C 7.381601 5.594369 5.322434 5.229925 5.568370 26 C 3.218262 2.512376 1.526219 2.538084 3.003633 27 C 3.604314 3.567580 2.533092 3.629269 3.682438 28 C 4.236474 4.702372 3.806422 4.779020 4.685254 29 C 4.540023 5.064188 4.350954 5.133802 5.126508 30 C 4.234087 4.383328 3.849062 4.427638 4.659269 31 C 3.577140 3.107886 2.563009 3.125079 3.625367 32 H 3.131745 4.461319 5.201032 6.635850 7.615260 33 H 1.080481 2.855222 3.537826 4.813281 5.837739 34 H 4.371094 2.654320 1.924552 2.489226 3.077223 35 H 4.873971 2.750370 2.166518 1.092136 2.154568 36 H 8.144398 5.732754 5.869369 4.953831 5.684021 37 H 8.577665 6.487550 6.781239 6.303486 7.067211 38 H 10.037523 8.262293 8.510636 8.263544 8.883171 39 H 8.598823 7.242890 6.914815 7.064629 7.216596 40 H 6.848919 5.128768 4.619420 4.608407 4.789670 41 H 3.909996 3.807476 2.725249 3.871179 3.833234 42 H 5.363547 6.108753 5.433805 6.185485 6.094430 43 H 4.889639 5.066411 4.698339 5.102188 5.372338 44 H 2.734617 1.090390 2.190282 2.808461 4.227283 45 H 3.309234 1.090326 2.180529 2.761525 4.198279 46 H 6.021916 4.220152 2.781450 2.169406 1.092019 47 H 6.795416 4.715573 3.510936 2.171637 1.092362 48 H 5.800458 4.242459 2.824761 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034815 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202777 4.266843 1.435478 2.792227 24 C 5.538428 4.939307 3.764781 2.453883 2.420967 25 C 4.155797 3.756607 2.486834 3.720233 1.399825 26 C 3.866635 6.243161 5.748857 10.259908 6.750088 27 C 4.882331 7.241225 6.555603 10.499986 7.365003 28 C 6.138016 8.535042 7.909635 11.835974 8.746548 29 C 6.585709 8.991335 8.551655 12.881147 9.539875 30 C 5.874078 8.213813 7.955395 12.695044 9.080204 31 C 4.527637 6.847972 6.598199 11.452092 7.747497 32 H 6.810095 8.017873 7.115229 8.890655 7.194238 33 H 5.698032 7.609707 7.193097 11.233209 8.048762 34 H 2.454474 4.196853 3.177051 7.072824 3.773558 35 H 2.120030 4.267154 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611321 2.939977 37 H 4.822897 2.753584 2.729186 4.584796 2.161083 38 H 6.859610 5.077238 4.648684 2.675222 3.403700 39 H 6.179888 5.875671 4.633388 2.675751 3.403951 40 H 3.778462 4.022943 2.686422 4.593757 2.150866 41 H 4.904320 7.144037 6.284344 9.742313 6.906709 42 H 7.650923 10.059156 9.629518 13.899876 10.611806 43 H 6.517582 8.772658 8.654723 13.586566 9.854593 44 H 3.356922 5.096211 4.951633 9.788386 6.059766 45 H 2.578857 3.930242 3.508491 8.030218 4.423001 46 H 2.771845 4.806171 4.202774 8.590970 5.103260 47 H 2.697497 4.501157 4.416763 9.468420 5.611688 48 H 3.440342 5.716544 5.412661 10.250096 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006310 9.043035 8.998964 7.905695 6.703368 27 C 8.679773 9.582245 9.339092 8.133345 7.057965 28 C 10.062974 10.965583 10.699707 9.473849 8.422843 29 C 10.818796 11.821087 11.682115 10.511752 9.379263 30 C 10.293918 11.396715 11.420310 10.344052 9.121990 31 C 8.937346 10.064546 10.148258 9.122590 7.868157 32 H 7.952027 8.385286 8.109605 7.361035 6.873132 33 H 9.046242 10.004211 10.065959 9.180720 8.133537 34 H 5.092801 5.979287 5.819171 4.710000 3.527844 35 H 6.793349 8.061476 8.385841 7.534764 6.162480 36 H 2.942578 4.261898 5.272324 5.281332 4.281174 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240184 9.027733 8.652635 7.394143 6.420589 42 H 11.896818 12.887975 12.721022 11.531027 10.420448 43 H 11.021269 12.176236 12.283215 11.253324 9.998533 44 H 6.997120 8.149455 8.469832 7.717778 6.493598 45 H 5.341385 6.428997 6.724719 6.024231 4.851311 46 H 6.461989 7.449123 7.319540 6.159823 4.928346 47 H 6.817018 7.974530 8.117419 7.144881 5.828552 48 H 7.844306 8.946469 8.938419 7.825017 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561925 5.495500 6.274114 7.041941 7.094936 33 H 3.048142 3.539575 3.914430 3.897677 3.446141 34 H 3.196837 3.609065 4.993438 5.876958 5.635021 35 H 2.758250 4.039956 4.998500 5.055462 4.099254 36 H 7.296791 8.316403 9.605175 10.031077 9.209061 37 H 8.304760 9.118907 10.487689 11.129102 10.479901 38 H 10.014353 10.598365 11.982568 12.807925 12.337831 39 H 8.132907 8.176160 9.463672 10.594408 10.568309 40 H 5.898916 6.138731 7.481910 8.487267 8.321026 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751988 3.992006 4.927433 4.986589 4.058079 45 H 3.461332 4.469250 5.690132 6.121478 5.430691 46 H 3.332369 3.678454 4.770901 5.476437 5.248626 47 H 4.010330 4.743113 5.667001 5.990329 5.425994 48 H 2.668835 3.205873 3.956873 4.271321 3.876158 31 32 33 34 35 31 C 0.000000 32 H 6.402692 0.000000 33 H 2.984575 4.162574 0.000000 34 H 4.434894 5.021163 4.936252 0.000000 35 H 2.823618 7.125725 4.719642 3.491902 0.000000 36 H 7.845587 8.831629 8.538823 5.237017 5.212244 37 H 9.101214 8.409824 9.218388 5.623265 6.806147 38 H 10.991048 9.131605 10.836213 7.000005 8.928293 39 H 9.423263 7.409041 9.460384 4.996441 8.072329 40 H 7.125169 6.520597 7.560813 2.753177 5.623834 41 H 3.366997 5.156415 4.121495 3.169294 4.522482 42 H 3.386794 7.800797 4.659707 6.930343 6.062785 43 H 2.135572 7.887674 3.963414 6.556608 4.571932 44 H 2.820927 5.160791 2.697730 3.633229 2.563468 45 H 4.113565 4.604313 3.797370 2.539285 3.069946 46 H 4.259116 7.388516 6.178325 2.649081 3.061377 47 H 4.433049 8.585715 6.758488 3.890608 2.512758 48 H 3.077184 7.833864 5.640297 3.743943 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291716 4.957230 4.303252 0.000000 40 H 4.747338 4.297981 4.956500 2.472231 0.000000 41 H 8.219774 8.790837 10.066166 7.334456 5.456640 42 H 11.095008 12.212175 13.879311 11.572939 9.508761 43 H 9.718834 11.123528 13.085567 11.530000 9.239123 44 H 5.986362 7.000437 8.945714 8.242436 6.075868 45 H 4.835817 5.446894 7.241065 6.598857 4.560845 46 H 5.817043 6.899470 8.476110 6.381089 4.040948 47 H 5.393129 7.007479 8.908421 7.555913 5.157712 48 H 6.714358 8.125951 9.937004 8.086131 5.700466 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474768 5.983511 4.537927 0.000000 45 H 4.538610 7.176633 6.087116 1.772036 0.000000 46 H 3.518029 6.436380 6.083101 4.762111 4.410769 47 H 4.911946 6.909859 6.006489 4.907693 4.852656 48 H 3.563804 5.172618 4.574439 4.424438 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 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 3126.4898817104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474260783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000008 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 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 0.000000206 0.000001805 0.000001193 2 9 0.000000441 0.000001850 0.000001292 3 9 -0.000001499 -0.000000454 -0.000000659 4 8 -0.000000458 -0.000000328 -0.000000147 5 7 0.000001455 -0.000000351 0.000000203 6 7 0.000001812 -0.000001373 -0.000000429 7 7 0.000002014 -0.000001227 -0.000000167 8 7 -0.000000375 0.000000396 -0.000000081 9 7 -0.000000111 -0.000003074 -0.000001970 10 6 0.000001986 -0.000001710 -0.000000612 11 6 0.000001800 -0.000000486 -0.000000021 12 6 0.000000969 0.000000261 0.000000409 13 6 -0.000000077 0.000000405 0.000000175 14 6 -0.000000532 0.000001271 0.000000715 15 6 -0.000001652 0.000001370 0.000000452 16 6 -0.000000260 0.000001069 0.000000598 17 6 0.000000148 0.000001173 0.000000841 18 6 -0.000000085 0.000000413 0.000000377 19 6 -0.000000035 -0.000002568 -0.000001534 20 6 -0.000000043 -0.000000374 -0.000000258 21 6 0.000000437 -0.000000422 -0.000000156 22 6 0.000000345 -0.000001062 -0.000000557 23 6 -0.000000071 -0.000001798 -0.000001127 24 6 -0.000000596 -0.000001710 -0.000001322 25 6 -0.000000586 -0.000000972 -0.000000757 26 6 -0.000000398 0.000000661 0.000000302 27 6 -0.000000817 0.000000000 -0.000000246 28 6 -0.000001081 0.000000119 -0.000000232 29 6 -0.000000743 0.000000813 0.000000326 30 6 -0.000000282 0.000001373 0.000000786 31 6 -0.000000094 0.000001190 0.000000707 32 1 0.000002211 -0.000002383 -0.000000943 33 1 0.000001685 0.000000049 0.000000468 34 1 -0.000000387 -0.000000348 -0.000000324 35 1 -0.000000221 0.000001757 0.000001033 36 1 0.000000386 0.000001373 0.000000970 37 1 0.000000897 0.000000060 0.000000269 38 1 0.000000847 -0.000001167 -0.000000524 39 1 -0.000000994 -0.000002216 -0.000001628 40 1 -0.000000971 -0.000000965 -0.000000833 41 1 -0.000001049 -0.000000546 -0.000000608 42 1 -0.000000941 0.000000872 0.000000316 43 1 -0.000000055 0.000001928 0.000001187 44 1 0.000001309 0.000000877 0.000000889 45 1 0.000001235 0.000000234 0.000000439 46 1 -0.000001967 0.000000792 0.000000008 47 1 -0.000001949 0.000001899 0.000000696 48 1 -0.000001852 0.000001522 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003074 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000269 RMS 0.000000060 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= 8.19D-12 DEPred=-1.87D-11 R=-4.38D-01 Trust test=-4.38D-01 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00263 0.00334 0.00458 0.00499 Eigenvalues --- 0.00790 0.01087 0.01332 0.01581 0.01659 Eigenvalues --- 0.01792 0.01880 0.01998 0.02055 0.02067 Eigenvalues --- 0.02088 0.02145 0.02166 0.02184 0.02203 Eigenvalues --- 0.02212 0.02219 0.02241 0.02253 0.02256 Eigenvalues --- 0.02264 0.02272 0.02302 0.02396 0.02470 Eigenvalues --- 0.02522 0.03228 0.03848 0.04074 0.04456 Eigenvalues --- 0.04800 0.05167 0.05331 0.05571 0.05691 Eigenvalues --- 0.06091 0.06273 0.07025 0.07598 0.08212 Eigenvalues --- 0.08420 0.08913 0.09352 0.09673 0.12529 Eigenvalues --- 0.13391 0.14171 0.14742 0.15437 0.15706 Eigenvalues --- 0.15879 0.15927 0.15988 0.15998 0.16008 Eigenvalues --- 0.16027 0.16057 0.16108 0.17283 0.19015 Eigenvalues --- 0.19096 0.20167 0.20764 0.21551 0.21970 Eigenvalues --- 0.22478 0.22773 0.22957 0.23508 0.23725 Eigenvalues --- 0.24172 0.24371 0.24670 0.24862 0.24984 Eigenvalues --- 0.25546 0.25853 0.26055 0.26699 0.27456 Eigenvalues --- 0.28739 0.29703 0.29821 0.30527 0.31802 Eigenvalues --- 0.31833 0.32572 0.33849 0.34432 0.34475 Eigenvalues --- 0.34595 0.34778 0.34895 0.35309 0.35337 Eigenvalues --- 0.35425 0.35522 0.35566 0.35584 0.35606 Eigenvalues --- 0.35812 0.35872 0.36094 0.36621 0.37105 Eigenvalues --- 0.38456 0.39171 0.40306 0.42339 0.42658 Eigenvalues --- 0.43651 0.44353 0.45229 0.45732 0.46242 Eigenvalues --- 0.46428 0.46719 0.47135 0.47567 0.48014 Eigenvalues --- 0.48398 0.49127 0.49835 0.50661 0.52996 Eigenvalues --- 0.53234 0.53608 0.54464 0.57273 0.59951 Eigenvalues --- 0.64282 0.66213 1.26994 Eigenvalue 1 is 6.27D-08 Eigenvector: D16 D15 D14 D13 D12 1 -0.28586 -0.27484 -0.27181 -0.20392 -0.19165 D9 D7 D67 D19 D41 1 0.16971 0.16316 -0.15804 -0.15721 0.15016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-2.05304681D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.13962 0.18005 0.48689 0.49755 -0.02487 Iteration 1 RMS(Cart)= 0.00010377 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 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00001 0.00001 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R6 1.84092 0.00000 0.00000 0.00002 0.00002 1.84094 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00001 0.00001 2.54030 R9 2.73544 0.00000 0.00000 -0.00002 -0.00002 2.73542 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00001 0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00002 0.00002 2.60716 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 -0.00001 2.04181 R18 2.93580 0.00000 0.00000 0.00001 0.00001 2.93582 R19 2.06054 0.00000 0.00000 0.00001 0.00001 2.06054 R20 2.06042 0.00000 0.00000 0.00001 0.00001 2.06042 R21 2.95527 0.00000 0.00000 -0.00003 -0.00003 2.95524 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84681 0.00000 0.00000 0.00001 0.00001 2.84682 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06383 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58134 0.00000 0.00000 -0.00001 -0.00001 2.58133 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71267 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 -0.00001 -0.00001 2.64527 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 -0.00001 -0.00001 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00001 0.00001 2.61941 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 -0.00001 -0.00001 2.61719 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 -0.00002 -0.00002 1.86091 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 -0.00001 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00002 0.00002 1.78571 A8 1.95774 0.00000 0.00000 0.00001 0.00001 1.95775 A9 2.00903 0.00000 0.00000 -0.00001 -0.00001 2.00902 A10 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A11 2.15140 0.00000 0.00000 0.00003 0.00003 2.15142 A12 1.92895 0.00000 0.00000 -0.00001 -0.00001 1.92894 A13 2.14436 0.00000 0.00000 -0.00001 -0.00001 2.14435 A14 2.20985 0.00000 0.00000 0.00003 0.00003 2.20988 A15 1.95451 0.00000 0.00000 0.00001 0.00001 1.95451 A16 1.90091 0.00000 0.00000 -0.00001 -0.00001 1.90089 A17 1.86004 0.00000 0.00000 0.00003 0.00003 1.86007 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89718 0.00000 0.00000 -0.00002 -0.00001 1.89716 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00002 0.00002 1.92946 A23 1.86952 0.00000 0.00000 0.00003 0.00003 1.86955 A24 1.91509 0.00000 0.00000 -0.00004 -0.00004 1.91506 A25 1.90804 0.00000 0.00000 -0.00003 -0.00003 1.90802 A26 1.92750 0.00000 0.00000 0.00001 0.00001 1.92751 A27 1.94403 0.00000 0.00000 0.00003 0.00003 1.94406 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 -0.00005 -0.00005 1.88485 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00001 0.00001 1.90231 A32 1.88991 0.00000 0.00000 0.00001 0.00001 1.88992 A33 1.92272 0.00000 0.00000 0.00001 0.00001 1.92273 A34 1.92545 0.00000 0.00000 -0.00002 -0.00002 1.92543 A35 1.92874 0.00000 0.00000 -0.00004 -0.00003 1.92870 A36 1.89873 0.00000 0.00000 0.00002 0.00002 1.89874 A37 1.89658 0.00000 0.00000 0.00002 0.00002 1.89660 A38 1.89089 0.00000 0.00000 0.00001 0.00001 1.89090 A39 1.98474 0.00000 0.00000 -0.00001 -0.00001 1.98474 A40 2.14617 0.00000 0.00000 -0.00001 -0.00001 2.14616 A41 2.15218 0.00000 0.00000 0.00002 0.00002 2.15220 A42 1.92596 0.00000 0.00000 0.00001 0.00001 1.92597 A43 2.10983 0.00000 0.00000 -0.00002 -0.00002 2.10981 A44 2.24718 0.00000 0.00000 0.00001 0.00001 2.24718 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00001 0.00001 2.20846 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 -0.00001 -0.00001 2.07935 A51 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A52 2.10022 0.00000 0.00000 -0.00002 -0.00002 2.10021 A53 2.07649 0.00000 0.00000 0.00001 0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00001 0.00001 2.09932 A56 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09187 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 -0.00001 -0.00001 2.09835 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08799 A61 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A62 2.09961 0.00000 0.00000 0.00001 0.00001 2.09962 A63 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A64 2.08520 0.00000 0.00000 -0.00001 -0.00001 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08877 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00001 0.00001 2.07602 A74 2.13816 0.00000 0.00000 -0.00001 -0.00001 2.13815 A75 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 A76 2.10240 0.00000 0.00000 -0.00002 -0.00002 2.10238 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 -0.00001 -0.00001 2.08159 A79 2.11835 0.00000 0.00000 0.00001 0.00001 2.11836 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 -0.00001 -0.00001 2.08381 A82 2.05165 0.00000 0.00000 0.00001 0.00001 2.05166 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14200 0.00000 0.00000 -0.00004 -0.00004 3.14196 D1 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D2 3.12768 0.00000 0.00000 -0.00001 -0.00001 3.12767 D3 0.00809 0.00000 0.00000 -0.00002 -0.00002 0.00807 D4 -3.11299 0.00000 0.00000 0.00001 0.00001 -3.11297 D5 1.26202 0.00000 0.00000 -0.00011 -0.00011 1.26191 D6 -0.85160 0.00000 0.00000 -0.00008 -0.00008 -0.85168 D7 -2.95251 0.00000 0.00000 -0.00013 -0.00013 -2.95264 D8 0.00515 0.00000 0.00000 -0.00005 -0.00005 0.00510 D9 3.08652 0.00000 0.00000 -0.00013 -0.00013 3.08639 D10 -0.00620 0.00000 0.00000 0.00006 0.00006 -0.00614 D11 -3.14044 0.00000 0.00000 0.00007 0.00007 -3.14037 D12 -3.08116 0.00000 0.00000 0.00015 0.00015 -3.08101 D13 0.06778 0.00000 0.00000 0.00016 0.00016 0.06794 D14 -1.58406 0.00000 0.00000 0.00021 0.00022 -1.58384 D15 2.55746 0.00000 0.00001 0.00021 0.00022 2.55768 D16 0.51365 0.00000 0.00001 0.00022 0.00023 0.51387 D17 1.48425 0.00000 0.00000 0.00012 0.00012 1.48437 D18 -0.65742 0.00000 0.00001 0.00012 0.00012 -0.65729 D19 -2.70123 0.00000 0.00001 0.00013 0.00013 -2.70110 D20 -0.00263 0.00000 0.00000 0.00003 0.00003 -0.00260 D21 3.13200 0.00000 0.00000 0.00003 0.00003 3.13203 D22 -0.00091 0.00000 0.00000 0.00001 0.00001 -0.00091 D23 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D24 0.00422 0.00000 0.00000 -0.00004 -0.00004 0.00418 D25 3.13812 0.00000 0.00000 -0.00005 -0.00005 3.13807 D26 -0.00848 0.00000 0.00000 0.00001 0.00001 -0.00847 D27 -3.13589 0.00000 0.00000 0.00002 0.00003 -3.13587 D28 0.01513 0.00000 0.00000 -0.00003 -0.00003 0.01510 D29 -3.13637 0.00000 0.00000 -0.00002 -0.00002 -3.13639 D30 0.95119 0.00000 0.00000 -0.00005 -0.00006 0.95114 D31 3.07345 0.00000 0.00000 -0.00005 -0.00005 3.07340 D32 -1.09345 0.00000 0.00000 -0.00007 -0.00008 -1.09353 D33 3.07556 0.00000 0.00000 -0.00006 -0.00007 3.07549 D34 -1.08537 0.00000 0.00000 -0.00006 -0.00006 -1.08543 D35 1.03091 0.00000 0.00000 -0.00008 -0.00009 1.03082 D36 -1.11244 0.00000 0.00000 -0.00009 -0.00009 -1.11254 D37 1.00981 0.00000 0.00000 -0.00009 -0.00009 1.00973 D38 3.12610 0.00000 0.00000 -0.00011 -0.00011 3.12598 D39 -1.04170 0.00000 0.00000 -0.00012 -0.00011 -1.04181 D40 1.09008 0.00000 0.00000 -0.00010 -0.00010 1.08999 D41 -3.13000 0.00000 0.00000 -0.00012 -0.00012 -3.13012 D42 3.12871 0.00000 0.00000 -0.00011 -0.00011 3.12861 D43 -1.02269 0.00000 0.00000 -0.00009 -0.00009 -1.02278 D44 1.04041 0.00000 0.00000 -0.00011 -0.00011 1.04030 D45 1.02418 0.00000 0.00000 -0.00006 -0.00006 1.02412 D46 -3.12723 0.00000 0.00000 -0.00004 -0.00004 -3.12727 D47 -1.06413 0.00000 0.00000 -0.00006 -0.00006 -1.06419 D48 -0.02907 0.00000 0.00000 -0.00003 -0.00003 -0.02911 D49 -3.13861 0.00000 0.00000 0.00001 0.00001 -3.13860 D50 2.04323 0.00000 0.00000 -0.00003 -0.00003 2.04320 D51 -1.06631 0.00000 0.00000 0.00001 0.00001 -1.06630 D52 -2.13121 0.00000 0.00000 -0.00008 -0.00008 -2.13129 D53 1.04243 0.00000 0.00000 -0.00004 -0.00004 1.04239 D54 1.00678 0.00000 0.00000 -0.00006 -0.00006 1.00671 D55 3.10332 0.00000 0.00000 -0.00005 -0.00005 3.10328 D56 -1.08921 0.00000 0.00000 -0.00006 -0.00007 -1.08928 D57 -1.13180 0.00000 0.00000 -0.00008 -0.00008 -1.13189 D58 0.96475 0.00000 0.00000 -0.00007 -0.00007 0.96468 D59 3.05539 0.00000 0.00000 -0.00009 -0.00009 3.05531 D60 3.08473 0.00000 0.00000 -0.00010 -0.00010 3.08464 D61 -1.10190 0.00000 0.00000 -0.00008 -0.00008 -1.10199 D62 0.98874 0.00000 0.00000 -0.00010 -0.00010 0.98864 D63 2.36961 0.00000 0.00001 0.00006 0.00007 2.36968 D64 -0.78746 0.00000 0.00000 0.00005 0.00005 -0.78741 D65 -1.76472 0.00000 0.00001 0.00010 0.00011 -1.76462 D66 1.36139 0.00000 0.00000 0.00009 0.00009 1.36148 D67 0.30958 0.00000 0.00001 0.00012 0.00013 0.30971 D68 -2.84749 0.00000 0.00000 0.00011 0.00011 -2.84738 D69 -0.01466 0.00000 0.00000 0.00003 0.00003 -0.01463 D70 3.13768 0.00000 0.00000 0.00002 0.00002 3.13771 D71 3.10436 0.00000 0.00000 -0.00001 -0.00001 3.10435 D72 -0.02649 0.00000 0.00000 -0.00002 -0.00001 -0.02650 D73 2.83204 0.00000 -0.00001 0.00001 0.00000 2.83204 D74 -0.30739 0.00000 -0.00001 0.00000 -0.00001 -0.30740 D75 -0.32079 0.00000 -0.00001 0.00002 0.00001 -0.32078 D76 2.82296 0.00000 -0.00001 0.00001 0.00000 2.82296 D77 3.13245 0.00000 0.00000 0.00000 0.00000 3.13246 D78 -0.02777 0.00000 0.00000 0.00001 0.00001 -0.02776 D79 -0.01129 0.00000 0.00000 0.00002 0.00002 -0.01127 D80 3.11168 0.00000 0.00000 0.00003 0.00003 3.11170 D81 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13610 D82 -0.00092 0.00000 0.00000 -0.00001 -0.00001 -0.00094 D83 0.00762 0.00000 0.00000 -0.00002 -0.00002 0.00760 D84 -3.14040 0.00000 0.00000 -0.00003 -0.00003 -3.14043 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 -0.00001 -0.00001 -3.11595 D88 0.01597 0.00000 0.00000 -0.00001 -0.00001 0.01596 D89 3.13809 0.00000 0.00000 -0.00003 -0.00003 3.13806 D90 0.00048 0.00000 0.00000 -0.00001 -0.00001 0.00047 D91 0.00616 0.00000 0.00000 -0.00003 -0.00003 0.00613 D92 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13145 D93 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D94 0.00301 0.00000 0.00000 0.00002 0.00002 0.00303 D95 -0.00410 0.00000 0.00000 0.00001 0.00001 -0.00409 D96 3.14061 0.00000 0.00000 0.00001 0.00001 3.14061 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13516 0.00000 0.00000 0.00002 0.00002 -3.13515 D99 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D100 0.00331 0.00000 0.00000 0.00002 0.00002 0.00333 D101 -3.10955 0.00000 0.00000 -0.00002 -0.00002 -3.10957 D102 0.02705 0.00000 0.00000 0.00001 0.00001 0.02706 D103 0.00171 0.00000 0.00000 -0.00006 -0.00006 0.00165 D104 3.13831 0.00000 0.00000 -0.00003 -0.00003 3.13828 D105 -0.02230 0.00000 0.00000 0.00002 0.00002 -0.02229 D106 3.10857 0.00000 0.00000 0.00004 0.00004 3.10861 D107 -3.13280 0.00000 0.00000 0.00006 0.00006 -3.13274 D108 -0.00193 0.00000 0.00000 0.00008 0.00008 -0.00185 D109 3.13925 0.00000 0.00000 0.00001 0.00001 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 0.00268 0.00000 0.00000 -0.00002 -0.00002 0.00266 D112 -3.13694 0.00000 0.00000 -0.00003 -0.00003 -3.13696 D113 -3.14047 0.00000 0.00000 0.00003 0.00003 -3.14043 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00004 0.00004 -0.00081 D116 3.14014 0.00000 0.00000 0.00001 0.00001 3.14016 D117 0.00067 0.00000 0.00000 -0.00002 -0.00002 0.00065 D118 3.14117 0.00000 0.00000 -0.00003 -0.00003 3.14113 D119 -3.14032 0.00000 0.00000 0.00001 0.00001 -3.14031 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 -0.00002 -0.00002 3.13178 D122 0.00074 0.00000 0.00000 -0.00004 -0.00004 0.00070 D123 -0.00872 0.00000 0.00000 -0.00001 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00003 -0.00003 -3.13981 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000636 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-7.188807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927194 6.676605 2 9 0 -2.008224 10.811919 2.835728 3 9 0 2.410759 9.471263 -0.001211 4 8 0 1.072969 8.393628 4.469851 5 7 0 1.117495 11.168695 5.085072 6 7 0 2.150401 10.905333 5.917272 7 7 0 2.702113 12.547820 4.464214 8 7 0 -0.511160 7.358265 6.486029 9 7 0 3.789708 4.282822 11.979354 10 6 0 3.071541 11.756877 5.506337 11 6 0 1.466649 12.143241 4.227507 12 6 0 -0.105062 10.395965 5.144788 13 6 0 -0.064657 9.168960 4.192737 14 6 0 -1.365130 8.319034 4.371662 15 6 0 -1.373352 7.103767 3.433116 16 6 0 -1.499107 7.858987 5.799899 17 6 0 -2.209176 7.235571 8.040147 18 6 0 -0.890782 7.007278 7.765142 19 6 0 2.997957 4.745129 11.268992 20 6 0 0.109889 6.429477 8.681392 21 6 0 -0.108305 6.398999 10.064169 22 6 0 0.832888 5.844323 10.916458 23 6 0 2.017698 5.316984 10.389970 24 6 0 2.251566 5.349792 9.010931 25 6 0 1.300932 5.903290 8.167546 26 6 0 0.061725 9.652640 2.750707 27 6 0 1.187256 9.326336 1.996252 28 6 0 1.312166 9.800880 0.700750 29 6 0 0.351398 10.601260 0.105410 30 6 0 -0.777128 10.933034 0.846728 31 6 0 -0.900381 10.457838 2.141055 32 1 0 4.041918 11.813717 5.978890 33 1 0 0.798813 12.522421 3.467474 34 1 0 0.906308 7.948213 5.320062 35 1 0 -2.219913 8.956431 4.135384 36 1 0 -2.757683 7.021848 8.945338 37 1 0 -1.011571 6.826123 10.485616 38 1 0 0.658288 5.826184 11.986012 39 1 0 3.170452 4.941472 8.606045 40 1 0 1.475879 5.925059 7.098416 41 1 0 1.960948 8.706707 2.429144 42 1 0 0.483717 10.955066 -0.909752 43 1 0 -1.560774 11.556138 0.432754 44 1 0 -0.945973 11.045376 4.899652 45 1 0 -0.211266 10.061137 6.176984 46 1 0 -0.493766 6.482414 3.614098 47 1 0 -2.269610 6.501915 3.599686 48 1 0 -1.364910 7.426185 2.389546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903417 0.000000 3 F 8.727918 5.419685 0.000000 4 O 4.649552 4.244082 4.789716 0.000000 5 N 5.471323 3.867422 5.515803 2.842794 0.000000 6 N 5.991586 5.176756 6.095309 3.092661 1.352336 7 N 7.660134 5.277556 5.430480 4.462225 2.190540 8 N 2.553207 5.243436 7.422039 2.765215 4.374309 9 N 9.349006 12.643220 13.128418 8.981761 10.103816 10 C 7.267258 5.816280 5.999480 4.047226 2.083679 11 C 6.607602 3.972934 5.090469 3.778003 1.344271 12 C 4.096427 3.021059 5.802218 2.419225 1.447523 13 C 4.035591 2.884136 4.879372 1.404323 2.488511 14 C 2.848829 2.997855 5.891264 2.441215 3.846160 15 C 3.717671 3.809242 5.631975 2.953480 5.045485 16 C 1.733373 4.214892 7.179092 2.944561 4.279223 17 C 1.718069 6.317960 9.539683 4.986039 5.938743 18 C 2.539669 6.326381 8.791339 4.078876 5.341661 19 C 8.191796 11.532030 12.235139 7.952700 9.112585 20 C 3.986154 7.606838 9.483357 4.745787 6.033985 21 C 4.704430 8.679511 10.821107 6.055604 7.003142 22 C 6.078742 9.901874 11.612057 6.936522 7.901582 23 C 6.760772 10.171968 11.197731 6.738402 7.949518 24 C 6.292548 9.279751 9.911134 5.592445 7.110424 25 C 4.975519 7.967021 8.982803 4.463933 6.104079 26 C 5.265013 2.373993 3.622695 2.358640 2.976967 27 C 6.429364 3.622536 2.346875 2.646072 3.597216 28 C 7.599660 4.074961 1.344733 4.030347 4.596856 29 C 7.843171 3.614806 2.351431 4.943950 5.070100 30 C 6.923296 2.342303 3.608102 4.795671 4.648514 31 C 5.599453 1.354717 4.065253 3.684883 3.639283 32 H 8.067221 6.891102 6.626415 4.773768 3.125254 33 H 6.766939 3.347294 4.892823 4.257564 2.133250 34 H 4.128463 4.781969 5.735766 0.974182 3.235943 35 H 2.848612 2.275248 6.230537 3.357333 4.115132 36 H 2.454000 7.228670 10.618530 6.048608 6.864037 37 H 4.432432 8.683356 11.343838 6.556814 7.249602 38 H 6.777535 10.756186 12.651138 7.953390 8.739352 39 H 7.115038 9.725091 9.756075 5.781429 7.442459 40 H 4.914891 7.361445 7.990887 3.628433 5.628296 41 H 6.571822 4.511269 2.587180 2.247446 3.718434 42 H 8.877356 4.500986 2.596268 5.987346 6.032016 43 H 7.362459 2.555065 4.506451 5.765086 5.382127 44 H 4.131634 2.332951 6.145237 3.360449 2.075448 45 H 3.541275 3.867392 6.737438 2.710009 2.045621 46 H 4.208544 4.652317 5.517241 2.615284 5.169251 47 H 3.467268 4.384984 6.609792 3.938096 5.954636 48 H 4.613039 3.475072 4.914645 3.347666 5.237803 6 7 8 9 10 6 N 0.000000 7 N 2.261310 0.000000 8 N 4.470916 6.429957 0.000000 9 N 9.126545 11.223652 7.624463 0.000000 10 C 1.320035 1.359444 5.757025 9.913486 0.000000 11 C 2.203460 1.321396 5.648773 11.281574 2.088148 12 C 2.437889 3.601929 3.345365 9.962482 3.474710 13 C 3.300833 4.375547 2.955870 9.968043 4.273008 14 C 4.629990 5.868020 2.474447 10.036949 5.726281 15 C 5.748023 6.878248 3.182518 10.375601 6.760677 16 C 4.755303 6.435795 1.302895 8.885166 6.014196 17 C 6.081091 8.070195 2.305124 7.760327 7.399214 18 C 5.278092 7.382589 1.379651 6.862159 6.584899 19 C 8.204107 10.357341 6.482215 1.159833 9.076244 20 C 5.642459 7.870091 2.463325 5.387555 6.872667 21 C 6.527293 8.778721 3.726335 4.831215 7.719592 22 C 7.234744 9.490117 4.871056 3.508677 8.321014 23 C 7.159071 9.373793 5.079637 2.595313 8.150625 24 C 6.359638 8.525681 4.247559 3.509393 7.348828 25 C 5.550294 7.734840 2.868471 4.832164 6.669450 26 C 3.994864 4.276660 4.420971 11.309320 4.591329 27 C 4.335352 4.331696 5.188065 11.483559 4.666772 28 C 5.397643 4.862231 6.539138 12.798206 5.478594 29 C 6.091519 5.321102 7.209252 13.882909 6.156674 30 C 5.855049 5.272462 6.682172 13.748333 6.099420 31 C 4.875176 4.768968 5.351416 12.526767 5.365519 32 H 2.099236 2.151331 6.390521 9.632422 1.080818 33 H 3.231606 2.148648 6.123415 12.218369 3.147748 34 H 3.263279 5.011365 1.927883 8.129899 4.385072 35 H 5.106172 6.101847 3.316550 10.930967 6.141783 36 H 6.952692 8.968066 3.347872 7.718538 8.259968 37 H 6.892590 9.098711 4.065745 5.634883 8.110324 38 H 8.053184 10.292476 5.827924 3.491103 9.109506 39 H 6.621000 8.673559 4.887701 3.492350 7.487838 40 H 5.162675 7.232125 2.525356 5.645733 6.252276 41 H 4.127576 4.409647 4.938414 10.682773 4.472814 42 H 7.027700 6.028073 8.283980 14.885478 6.964620 43 H 6.654044 5.950488 7.440831 14.657856 6.873127 44 H 3.262314 3.969316 4.037381 10.875706 4.124890 45 H 2.521426 4.195826 2.736962 9.113957 3.755280 46 H 5.644329 6.908364 3.002566 9.652143 6.641682 47 H 6.655659 7.875177 3.486611 10.576320 7.731613 48 H 6.075091 6.861200 4.185054 11.332045 6.939120 11 12 13 14 15 11 C 0.000000 12 C 2.522826 0.000000 13 C 3.345512 1.553568 0.000000 14 C 4.760704 2.549340 1.563847 0.000000 15 C 5.838917 3.921345 2.560220 1.535516 0.000000 16 C 5.442697 2.967961 2.521239 1.506471 2.487536 17 C 7.220327 4.774777 4.810355 3.917153 4.684091 18 C 6.667117 4.355091 4.256457 3.668981 4.359889 19 C 10.327607 8.891938 8.889503 8.909685 9.277525 20 C 7.370548 5.318534 5.261488 4.931519 5.495368 21 C 8.339269 6.338459 6.492172 6.137653 6.787334 22 C 9.209781 7.410086 7.554285 7.334155 7.902790 23 C 9.212893 7.603559 7.588124 7.528338 7.942898 24 C 8.345549 6.779722 6.570078 6.589363 6.879570 25 C 7.381622 5.594463 5.322456 5.229956 5.568462 26 C 3.218360 2.512364 1.526227 2.538092 3.003645 27 C 3.604374 3.567558 2.533101 3.629311 3.682540 28 C 4.236571 4.702353 3.806433 4.779055 4.685322 29 C 4.540173 5.064171 4.350957 5.133802 5.126484 30 C 4.234241 4.383312 3.849071 4.427629 4.659203 31 C 3.577247 3.107856 2.563014 3.125073 3.625316 32 H 3.131763 4.461299 5.200869 6.635673 7.615099 33 H 1.080479 2.855203 3.537978 4.813384 5.837918 34 H 4.371032 2.654258 1.924541 2.489257 3.077418 35 H 4.873908 2.750227 2.166468 1.092134 2.154578 36 H 8.144419 5.732822 5.869386 4.953828 5.683984 37 H 8.577717 6.487679 6.781287 6.303509 7.067229 38 H 10.037582 8.262443 8.510696 8.263586 8.883232 39 H 8.598838 7.242982 6.914830 7.064661 7.216708 40 H 6.848940 5.128844 4.619428 4.608431 4.789770 41 H 3.910013 3.807455 2.725255 3.871235 3.833397 42 H 5.363706 6.108740 5.433809 6.185485 6.094400 43 H 4.889798 5.066395 4.698346 5.102167 5.372235 44 H 2.734561 1.090393 2.190293 2.808453 4.227252 45 H 3.309232 1.090330 2.180530 2.761432 4.198248 46 H 6.021998 4.220188 2.781454 2.169413 1.092019 47 H 6.795465 4.715531 3.510934 2.171625 1.092360 48 H 5.800555 4.242425 2.824787 2.173929 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431369 0.000000 18 C 2.226578 1.365983 0.000000 19 C 7.735029 6.613771 5.702330 0.000000 20 C 3.596578 2.537527 1.474690 4.227722 0.000000 21 C 4.716979 3.034827 2.503557 3.719643 1.400217 22 C 5.972959 4.411676 3.775485 2.453575 2.420878 23 C 6.316522 5.202798 4.266857 1.435481 2.792242 24 C 5.538442 4.939312 3.764784 2.453885 2.420970 25 C 4.155805 3.756602 2.486830 3.720242 1.399819 26 C 3.866647 6.243187 5.748893 10.259937 6.750120 27 C 4.882355 7.241251 6.555636 10.499990 7.365026 28 C 6.138039 8.535069 7.909666 11.835972 8.746569 29 C 6.585714 8.991354 8.551679 12.881152 9.539893 30 C 5.874089 8.213846 7.955434 12.695078 9.080241 31 C 4.527653 6.848010 6.598244 11.452132 7.747539 32 H 6.809911 8.017754 7.115060 8.890442 7.194054 33 H 5.698092 7.609738 7.193155 11.233263 8.048822 34 H 2.454430 4.196779 3.176996 7.072800 3.773510 35 H 2.120037 4.267159 4.329080 9.790280 5.699093 36 H 3.489786 1.079773 2.208709 6.611369 2.939990 37 H 4.822908 2.753584 2.729173 4.584815 2.161070 38 H 6.859638 5.077260 4.648692 2.675229 3.403706 39 H 6.179897 5.875672 4.633389 2.675741 3.403951 40 H 3.778461 4.022926 2.686411 4.593763 2.150856 41 H 4.904345 7.144056 6.284370 9.742300 6.906722 42 H 7.650929 10.059175 9.629541 13.899874 10.611821 43 H 6.517589 8.772693 8.654764 13.586608 9.854633 44 H 3.357004 5.096372 4.951800 9.788574 6.059945 45 H 2.578796 3.930247 3.508567 8.030417 4.423139 46 H 2.771893 4.806224 4.202889 8.591140 5.103398 47 H 2.697454 4.501066 4.416739 9.468464 5.611684 48 H 3.440325 5.716504 5.412700 10.250231 6.538791 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407652 1.399660 0.000000 24 C 2.789110 2.426569 1.399114 0.000000 25 C 2.414302 2.789096 2.407629 1.386133 0.000000 26 C 8.006361 9.043089 8.999005 7.905714 6.703387 27 C 8.679808 9.582279 9.339114 8.133350 7.057977 28 C 10.063008 10.965616 10.699724 9.473846 8.422848 29 C 10.818835 11.821126 11.682136 10.511748 9.379262 30 C 10.293979 11.396779 11.420356 10.344070 9.122008 31 C 8.937410 10.064613 10.148309 9.122616 7.868182 32 H 7.951919 8.385172 8.109417 7.360772 6.872872 33 H 9.046300 10.004275 10.066030 9.180796 8.133615 34 H 5.092745 5.979246 5.819151 4.709992 3.527832 35 H 6.793367 8.061499 8.385867 7.534782 6.162495 36 H 2.942605 4.261933 5.272360 5.281349 4.281178 37 H 1.084409 2.133445 3.385723 3.873282 3.401873 38 H 2.146919 1.083864 2.157459 3.408312 3.872934 39 H 3.873081 3.408423 2.156905 1.083978 2.147669 40 H 3.395578 3.872648 3.390819 2.142507 1.083568 41 H 8.240202 9.027749 8.652642 7.394137 6.420594 42 H 11.896855 12.888012 12.721037 11.531016 10.420442 43 H 11.021338 12.176308 12.283267 11.253346 9.998552 44 H 6.997338 8.149678 8.470031 7.717937 6.493748 45 H 5.341541 6.429183 6.724918 6.024415 4.851471 46 H 6.462117 7.449270 7.319708 6.159991 4.928510 47 H 6.816991 7.974526 8.117452 7.144928 5.828590 48 H 7.844361 8.946554 8.938543 7.825155 6.543027 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405806 1.385323 0.000000 29 C 2.825134 2.428862 1.384959 0.000000 30 C 2.442994 2.785980 2.380804 1.390395 0.000000 31 C 1.394872 2.378969 2.720558 2.394028 1.384299 32 H 5.561776 5.495231 6.273899 7.041857 7.094920 33 H 3.048392 3.539822 3.914725 3.898014 3.446454 34 H 3.196870 3.609137 4.993510 5.877004 5.635054 35 H 2.758243 4.039989 4.998538 5.055471 4.099249 36 H 7.296820 8.316430 9.605203 10.031097 9.209096 37 H 8.304817 9.118948 10.487732 11.129151 10.479973 38 H 10.014415 10.598405 11.982608 12.807975 12.337908 39 H 8.132913 8.176152 9.463655 10.594388 10.568311 40 H 5.898921 6.138735 7.481906 8.487251 8.321025 41 H 2.145983 1.081635 2.146037 3.402898 3.867510 42 H 3.908113 3.404789 2.147601 1.083163 2.162276 43 H 3.410089 3.868877 3.377356 2.162255 1.083390 44 H 2.751932 3.991928 4.927345 4.986498 4.057994 45 H 3.461324 4.469264 5.690142 6.121465 5.430656 46 H 3.332319 3.678472 4.770870 5.476320 5.248490 47 H 4.010356 4.743235 5.667108 5.990348 5.425965 48 H 2.668862 3.206057 3.957012 4.271310 3.876050 31 32 33 34 35 31 C 0.000000 32 H 6.402633 0.000000 33 H 2.984820 4.162596 0.000000 34 H 4.434911 5.020780 4.936296 0.000000 35 H 2.823603 7.125526 4.719649 3.491879 0.000000 36 H 7.845628 8.831557 8.538850 5.236946 5.212242 37 H 9.101287 8.409781 9.218439 5.623192 6.806155 38 H 10.991126 9.131540 10.836274 6.999958 8.928317 39 H 9.423274 7.408721 9.460464 4.996451 8.072344 40 H 7.125176 6.520290 7.560909 2.753199 5.623847 41 H 3.366996 5.156029 4.121694 3.169383 4.522523 42 H 3.386795 7.800735 4.660042 6.930392 6.062800 43 H 2.135573 7.887719 3.963694 6.556630 4.571915 44 H 2.820840 5.160829 2.697605 3.633196 2.563342 45 H 4.113512 4.604384 3.797318 2.539239 3.069718 46 H 4.259013 7.388333 6.178507 2.649356 3.061385 47 H 4.433027 8.585525 6.758638 3.890749 2.512786 48 H 3.077086 7.833748 5.640501 3.744178 2.473992 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726961 2.457539 0.000000 39 H 6.291730 4.957218 4.303238 0.000000 40 H 4.747327 4.297959 4.956494 2.472239 0.000000 41 H 8.219794 8.790860 10.066185 7.334440 5.456644 42 H 11.095029 12.212226 13.879360 11.572910 9.508738 43 H 9.718872 11.123610 13.085655 11.530004 9.239121 44 H 5.986539 7.000671 8.945956 8.242569 6.075984 45 H 4.835835 5.447028 7.241254 6.599040 4.560991 46 H 5.817081 6.899567 8.476250 6.381264 4.041116 47 H 5.393009 7.007411 8.908404 7.555984 5.157767 48 H 6.714292 8.125963 9.937077 8.086295 5.700607 41 42 43 44 45 41 H 0.000000 42 H 4.287838 0.000000 43 H 4.950490 2.518641 0.000000 44 H 4.474703 5.983422 4.537844 0.000000 45 H 4.538645 7.176624 6.087066 1.772032 0.000000 46 H 3.518127 6.436249 6.082938 4.762118 4.410833 47 H 4.912118 6.909876 6.006420 4.907644 4.852557 48 H 3.564076 5.172600 4.574266 4.424329 4.755897 46 47 48 46 H 0.000000 47 H 1.776009 0.000000 48 H 1.774577 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729771 0.0655435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4895258550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4470704947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000156 -0.000019 0.000006 Rot= 1.000000 0.000000 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3665 3575. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3665 3575. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000293 0.000003069 0.000001343 2 9 0.000001225 0.000001632 -0.000002760 3 9 -0.000001167 -0.000000431 -0.000001905 4 8 -0.000001955 -0.000003699 0.000000798 5 7 0.000006575 0.000003612 0.000006107 6 7 0.000000608 -0.000006171 -0.000006301 7 7 0.000004804 0.000007267 -0.000000115 8 7 -0.000001908 -0.000001234 0.000002744 9 7 -0.000004818 -0.000001782 -0.000005764 10 6 -0.000005843 -0.000002030 -0.000002394 11 6 0.000007080 -0.000011528 0.000004895 12 6 -0.000006914 0.000000866 0.000005299 13 6 0.000001237 0.000011690 -0.000000155 14 6 0.000000841 -0.000001423 0.000003932 15 6 -0.000001450 0.000008787 0.000003194 16 6 0.000000368 -0.000000518 0.000003889 17 6 -0.000005646 -0.000001365 0.000003108 18 6 0.000002861 0.000005946 -0.000009647 19 6 0.000002970 -0.000002583 0.000001744 20 6 -0.000001596 -0.000000959 0.000001767 21 6 0.000001843 -0.000001763 0.000004077 22 6 -0.000001955 0.000000161 -0.000004096 23 6 -0.000000706 -0.000001043 -0.000005227 24 6 -0.000003851 -0.000000035 -0.000000247 25 6 0.000006010 -0.000004305 -0.000002241 26 6 0.000004474 -0.000000583 0.000004923 27 6 -0.000001225 -0.000004311 0.000001950 28 6 -0.000000902 -0.000002842 0.000004152 29 6 -0.000000712 0.000005658 -0.000004784 30 6 0.000000522 0.000000451 0.000004611 31 6 -0.000003081 -0.000000235 0.000000096 32 1 0.000003003 0.000000368 -0.000001773 33 1 0.000002842 0.000000187 -0.000002848 34 1 0.000001996 -0.000000392 -0.000008672 35 1 -0.000004666 -0.000001802 0.000001389 36 1 0.000001228 0.000001304 0.000001778 37 1 0.000000730 0.000000689 0.000002483 38 1 -0.000000541 -0.000000461 0.000001222 39 1 0.000000489 -0.000002956 -0.000003564 40 1 0.000000359 -0.000000524 -0.000001226 41 1 -0.000001352 -0.000000316 -0.000000436 42 1 -0.000002300 0.000001081 0.000000912 43 1 -0.000000663 0.000002477 0.000000390 44 1 0.000002637 -0.000001592 0.000001255 45 1 0.000003708 0.000002193 -0.000000792 46 1 -0.000001890 0.000000763 0.000000507 47 1 -0.000002154 -0.000000312 -0.000000674 48 1 -0.000001411 -0.000001005 -0.000002944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011690 RMS 0.000003467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007685 RMS 0.000002298 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= 5.12D-09 DEPred=-7.19D-11 R=-7.12D+01 Trust test=-7.12D+01 RLast= 7.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00284 0.00349 0.00413 0.00551 Eigenvalues --- 0.00755 0.00876 0.01230 0.01617 0.01751 Eigenvalues --- 0.01792 0.01889 0.01895 0.01989 0.02068 Eigenvalues --- 0.02089 0.02107 0.02151 0.02173 0.02200 Eigenvalues --- 0.02212 0.02214 0.02226 0.02242 0.02255 Eigenvalues --- 0.02260 0.02264 0.02307 0.02400 0.02498 Eigenvalues --- 0.02709 0.02944 0.03565 0.03799 0.04563 Eigenvalues --- 0.04728 0.05042 0.05098 0.05344 0.05483 Eigenvalues --- 0.05589 0.06141 0.06518 0.06793 0.07437 Eigenvalues --- 0.08264 0.08387 0.08712 0.09066 0.10880 Eigenvalues --- 0.14080 0.14375 0.15111 0.15401 0.15794 Eigenvalues --- 0.15895 0.15952 0.15985 0.15997 0.16002 Eigenvalues --- 0.16021 0.16051 0.16120 0.17568 0.18455 Eigenvalues --- 0.19148 0.19946 0.20983 0.21326 0.21911 Eigenvalues --- 0.22112 0.22786 0.22923 0.23295 0.24031 Eigenvalues --- 0.24148 0.24203 0.24702 0.24883 0.24970 Eigenvalues --- 0.25096 0.25501 0.25862 0.26049 0.26861 Eigenvalues --- 0.27850 0.29211 0.29792 0.30142 0.31716 Eigenvalues --- 0.31989 0.32646 0.33867 0.34438 0.34526 Eigenvalues --- 0.34636 0.34806 0.34837 0.35144 0.35310 Eigenvalues --- 0.35408 0.35519 0.35528 0.35583 0.35639 Eigenvalues --- 0.35833 0.35843 0.35958 0.36406 0.36836 Eigenvalues --- 0.37019 0.39148 0.40207 0.42406 0.42446 Eigenvalues --- 0.43457 0.44416 0.44822 0.45696 0.45894 Eigenvalues --- 0.46370 0.46433 0.47163 0.47528 0.47843 Eigenvalues --- 0.48167 0.48625 0.50129 0.50541 0.51959 Eigenvalues --- 0.53148 0.53525 0.55069 0.56012 0.59721 Eigenvalues --- 0.64822 0.67477 1.27488 Eigenvalue 1 is 4.98D-08 Eigenvector: D75 D76 D73 D74 D65 1 -0.31971 -0.31876 -0.30894 -0.30799 0.29485 D63 D67 D66 D64 D68 1 0.29459 0.28875 0.25428 0.25403 0.24818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.75943410D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00689 0.24329 0.29028 0.31491 0.14463 Iteration 1 RMS(Cart)= 0.00010330 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 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 -0.00001 0.00000 -0.00001 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00001 0.00000 0.00001 2.65380 R6 1.84094 -0.00001 -0.00002 0.00000 -0.00002 1.84092 R7 2.55554 -0.00001 -0.00001 0.00000 -0.00001 2.55554 R8 2.54030 0.00000 -0.00001 0.00000 -0.00001 2.54030 R9 2.73542 0.00000 0.00002 0.00000 0.00002 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 -0.00001 0.00000 0.00000 2.46211 R14 2.60716 -0.00001 -0.00002 0.00000 -0.00002 2.60714 R15 2.19177 -0.00001 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93582 0.00000 -0.00001 0.00000 -0.00001 2.93580 R19 2.06054 0.00000 -0.00001 0.00000 -0.00001 2.06054 R20 2.06042 0.00000 -0.00001 0.00000 -0.00001 2.06042 R21 2.95524 0.00001 0.00003 0.00000 0.00003 2.95527 R22 2.88415 -0.00001 -0.00002 0.00000 -0.00002 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84682 0.00000 -0.00001 0.00000 -0.00001 2.84681 R25 2.06383 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58133 0.00000 0.00001 0.00000 0.00001 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71267 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64527 0.00001 0.00001 0.00000 0.00001 2.64529 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00001 0.00000 0.00001 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61941 -0.00001 -0.00001 0.00000 -0.00001 2.61940 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61719 0.00000 0.00001 0.00000 0.00001 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86091 0.00000 0.00002 0.00000 0.00002 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78571 -0.00001 -0.00002 0.00000 -0.00002 1.78569 A8 1.95775 0.00000 -0.00001 0.00000 -0.00001 1.95774 A9 2.00902 0.00000 0.00001 0.00000 0.00001 2.00903 A10 2.12272 0.00000 0.00001 0.00000 0.00001 2.12274 A11 2.15142 0.00000 -0.00003 0.00000 -0.00003 2.15140 A12 1.92894 0.00001 0.00001 0.00000 0.00001 1.92895 A13 2.14435 0.00000 0.00001 0.00000 0.00001 2.14436 A14 2.20988 0.00000 -0.00003 0.00000 -0.00003 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00001 1.95451 A16 1.90089 0.00000 0.00001 0.00000 0.00001 1.90091 A17 1.86007 0.00000 -0.00003 0.00000 -0.00003 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89716 0.00000 0.00001 0.00000 0.00002 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92946 0.00000 -0.00002 0.00000 -0.00002 1.92944 A23 1.86955 -0.00001 -0.00003 0.00000 -0.00003 1.86952 A24 1.91506 0.00000 0.00004 0.00000 0.00004 1.91509 A25 1.90802 0.00000 0.00003 0.00000 0.00003 1.90804 A26 1.92751 0.00000 -0.00001 0.00000 -0.00001 1.92750 A27 1.94406 -0.00001 -0.00003 0.00000 -0.00003 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88485 0.00000 0.00005 0.00000 0.00005 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90231 0.00000 -0.00001 0.00000 -0.00001 1.90230 A32 1.88992 0.00000 -0.00001 0.00000 -0.00001 1.88991 A33 1.92273 0.00000 -0.00001 0.00000 -0.00001 1.92272 A34 1.92543 0.00000 0.00002 0.00000 0.00002 1.92544 A35 1.92870 0.00000 0.00003 0.00000 0.00004 1.92874 A36 1.89874 0.00000 -0.00002 0.00000 -0.00002 1.89873 A37 1.89660 0.00000 -0.00002 0.00000 -0.00002 1.89658 A38 1.89090 0.00000 -0.00001 0.00000 -0.00001 1.89089 A39 1.98474 0.00000 0.00001 0.00000 0.00001 1.98474 A40 2.14616 0.00000 0.00001 0.00000 0.00001 2.14617 A41 2.15220 0.00000 -0.00002 0.00000 -0.00002 2.15218 A42 1.92597 0.00000 -0.00001 0.00000 -0.00001 1.92596 A43 2.10981 0.00000 0.00002 0.00000 0.00002 2.10983 A44 2.24718 0.00000 -0.00001 0.00000 -0.00001 2.24718 A45 1.99293 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20846 0.00000 -0.00001 0.00000 -0.00001 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07935 0.00000 0.00001 0.00000 0.00001 2.07936 A51 2.10634 0.00000 -0.00001 0.00000 -0.00001 2.10633 A52 2.10021 0.00000 0.00002 0.00000 0.00002 2.10022 A53 2.07649 0.00000 -0.00001 0.00000 -0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09932 0.00000 -0.00001 0.00000 -0.00001 2.09931 A56 2.09583 0.00000 0.00001 0.00000 0.00001 2.09584 A57 2.09187 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09835 0.00000 0.00001 0.00000 0.00001 2.09836 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09558 0.00000 0.00001 0.00000 0.00001 2.09559 A62 2.09962 0.00000 -0.00001 0.00000 -0.00001 2.09961 A63 2.10631 0.00000 -0.00001 0.00000 -0.00001 2.10630 A64 2.08520 0.00000 0.00001 0.00000 0.00001 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 -0.00001 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00001 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07602 0.00000 -0.00001 0.00000 -0.00001 2.07601 A74 2.13815 0.00000 0.00001 0.00000 0.00001 2.13816 A75 2.06209 0.00000 -0.00001 0.00000 -0.00001 2.06208 A76 2.10238 0.00000 0.00002 0.00000 0.00002 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08159 0.00000 0.00001 0.00000 0.00001 2.08160 A79 2.11836 0.00000 -0.00001 0.00000 -0.00001 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08381 0.00000 0.00001 0.00000 0.00001 2.08382 A82 2.05166 0.00000 -0.00001 0.00000 -0.00001 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14196 0.00000 0.00004 0.00000 0.00004 3.14200 D1 0.00023 0.00000 -0.00001 0.00000 -0.00001 0.00022 D2 3.12767 0.00000 0.00001 0.00000 0.00001 3.12768 D3 0.00807 0.00000 0.00002 0.00000 0.00002 0.00809 D4 -3.11297 0.00000 -0.00001 0.00000 -0.00001 -3.11299 D5 1.26191 0.00000 0.00011 0.00000 0.00011 1.26202 D6 -0.85168 0.00000 0.00008 0.00000 0.00008 -0.85160 D7 -2.95264 0.00000 0.00013 0.00000 0.00013 -2.95251 D8 0.00510 0.00000 0.00005 0.00000 0.00005 0.00515 D9 3.08639 0.00000 0.00013 0.00000 0.00013 3.08652 D10 -0.00614 0.00000 -0.00006 0.00000 -0.00006 -0.00620 D11 -3.14037 0.00000 -0.00007 0.00000 -0.00007 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-0.00012 0.00000 -0.00013 0.30958 D68 -2.84738 0.00000 -0.00011 0.00000 -0.00011 -2.84749 D69 -0.01463 0.00000 -0.00003 0.00000 -0.00003 -0.01466 D70 3.13771 0.00000 -0.00002 0.00000 -0.00002 3.13768 D71 3.10435 0.00000 0.00001 0.00000 0.00001 3.10436 D72 -0.02650 0.00000 0.00001 0.00000 0.00001 -0.02649 D73 2.83204 0.00000 -0.00001 0.00000 -0.00001 2.83204 D74 -0.30740 0.00000 0.00001 0.00000 0.00001 -0.30739 D75 -0.32078 0.00000 -0.00001 0.00000 -0.00001 -0.32079 D76 2.82296 0.00000 0.00000 0.00000 0.00000 2.82296 D77 3.13246 0.00000 0.00000 0.00000 0.00000 3.13245 D78 -0.02776 0.00000 -0.00001 0.00000 -0.00001 -0.02777 D79 -0.01127 0.00000 -0.00002 0.00000 -0.00002 -0.01129 D80 3.11170 0.00000 -0.00003 0.00000 -0.00003 3.11168 D81 -3.13610 0.00000 0.00000 0.00000 0.00000 -3.13609 D82 -0.00094 0.00000 0.00001 0.00000 0.00001 -0.00092 D83 0.00760 0.00000 0.00002 0.00000 0.00002 0.00762 D84 -3.14043 0.00000 0.00003 0.00000 0.00003 -3.14040 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11595 0.00000 0.00001 0.00000 0.00001 -3.11594 D88 0.01596 0.00000 0.00001 0.00000 0.00001 0.01597 D89 3.13806 0.00000 0.00003 0.00000 0.00002 3.13809 D90 0.00047 0.00000 0.00001 0.00000 0.00001 0.00048 D91 0.00613 0.00000 0.00003 0.00000 0.00003 0.00616 D92 -3.13145 0.00000 0.00001 0.00000 0.00001 -3.13144 D93 3.14151 0.00000 -0.00002 0.00000 -0.00002 3.14149 D94 0.00303 0.00000 -0.00002 0.00000 -0.00002 0.00301 D95 -0.00409 0.00000 -0.00001 0.00000 -0.00001 -0.00410 D96 3.14061 0.00000 -0.00001 0.00000 -0.00001 3.14061 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13515 0.00000 -0.00002 0.00000 -0.00002 -3.13516 D99 3.13847 0.00000 -0.00001 0.00000 -0.00001 3.13846 D100 0.00333 0.00000 -0.00002 0.00000 -0.00002 0.00331 D101 -3.10957 0.00000 0.00002 0.00000 0.00002 -3.10955 D102 0.02706 0.00000 -0.00001 0.00000 -0.00001 0.02705 D103 0.00165 0.00000 0.00006 0.00000 0.00006 0.00171 D104 3.13828 0.00000 0.00003 0.00000 0.00003 3.13831 D105 -0.02229 0.00000 -0.00001 0.00000 -0.00002 -0.02230 D106 3.10861 0.00000 -0.00004 0.00000 -0.00004 3.10857 D107 -3.13274 0.00000 -0.00006 0.00000 -0.00006 -3.13280 D108 -0.00185 0.00000 -0.00008 0.00000 -0.00008 -0.00193 D109 3.13925 0.00000 -0.00001 0.00000 -0.00001 3.13925 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00266 0.00000 0.00002 0.00000 0.00002 0.00268 D112 -3.13696 0.00000 0.00003 0.00000 0.00003 -3.13694 D113 -3.14043 0.00000 -0.00003 0.00000 -0.00003 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00081 0.00000 -0.00004 0.00000 -0.00004 -0.00085 D116 3.14016 0.00000 -0.00001 0.00000 -0.00001 3.14014 D117 0.00065 0.00000 0.00002 0.00000 0.00002 0.00067 D118 3.14113 0.00000 0.00003 0.00000 0.00003 3.14117 D119 -3.14031 0.00000 -0.00001 0.00000 -0.00001 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13178 0.00000 0.00002 0.00000 0.00002 3.13180 D122 0.00070 0.00000 0.00004 0.00000 0.00004 0.00074 D123 -0.00873 0.00000 0.00001 0.00000 0.00001 -0.00872 D124 -3.13981 0.00000 0.00003 0.00000 0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000626 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-5.148602D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927239 6.676611 2 9 0 -2.008222 10.811963 2.835794 3 9 0 2.410642 9.471202 -0.001270 4 8 0 1.072971 8.393578 4.469780 5 7 0 1.117562 11.168655 5.085052 6 7 0 2.150454 10.905433 5.917308 7 7 0 2.702084 12.547897 4.464183 8 7 0 -0.511187 7.358218 6.486003 9 7 0 3.789609 4.282770 11.979357 10 6 0 3.071523 11.757056 5.506377 11 6 0 1.466682 12.143153 4.227427 12 6 0 -0.104994 10.395906 5.144849 13 6 0 -0.064654 9.168949 4.192746 14 6 0 -1.365127 8.318995 4.371652 15 6 0 -1.373254 7.103717 3.433124 16 6 0 -1.499128 7.858964 5.799887 17 6 0 -2.209190 7.235598 8.040149 18 6 0 -0.890800 7.007280 7.765121 19 6 0 2.997898 4.745124 11.268985 20 6 0 0.109870 6.429483 8.681376 21 6 0 -0.108312 6.399058 10.064158 22 6 0 0.832876 5.844385 10.916444 23 6 0 2.017664 5.317001 10.389953 24 6 0 2.251529 5.349770 9.010915 25 6 0 1.300904 5.903266 8.167525 26 6 0 0.061706 9.652647 2.750729 27 6 0 1.187191 9.326286 1.996230 28 6 0 1.312091 9.800867 0.700740 29 6 0 0.351364 10.601341 0.105450 30 6 0 -0.777135 10.933128 0.846804 31 6 0 -0.900394 10.457878 2.141108 32 1 0 4.041869 11.814048 5.978977 33 1 0 0.798878 12.522196 3.467292 34 1 0 0.906311 7.948044 5.319919 35 1 0 -2.219949 8.956328 4.135335 36 1 0 -2.757673 7.021912 8.945363 37 1 0 -1.011554 6.826226 10.485616 38 1 0 0.658285 5.826286 11.986004 39 1 0 3.170404 4.941418 8.606025 40 1 0 1.475853 5.925019 7.098394 41 1 0 1.960863 8.706608 2.429083 42 1 0 0.483672 10.955186 -0.909699 43 1 0 -1.560763 11.556279 0.432864 44 1 0 -0.945940 11.045306 4.899822 45 1 0 -0.211065 10.061042 6.177043 46 1 0 -0.493682 6.482372 3.614208 47 1 0 -2.269516 6.501845 3.599611 48 1 0 -1.364704 7.426085 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903371 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649587 4.244084 4.789669 0.000000 5 N 5.471335 3.867417 5.515802 2.842815 0.000000 6 N 5.991660 5.176780 6.095431 3.092850 1.352332 7 N 7.660147 5.277509 5.430586 4.462332 2.190548 8 N 2.553210 5.243424 7.422028 2.765263 4.374347 9 N 9.348975 12.643178 13.128472 8.981793 10.103795 10 C 7.267314 5.816273 5.999671 4.047434 2.083674 11 C 6.607576 3.972866 5.090408 3.777970 1.344267 12 C 4.096396 3.021112 5.802244 2.419222 1.447535 13 C 4.035578 2.884141 4.879366 1.404329 2.488508 14 C 2.848835 2.997886 5.891219 2.441212 3.846198 15 C 3.717736 3.809341 5.631866 2.953373 5.045468 16 C 1.733372 4.214882 7.179069 2.944604 4.279265 17 C 1.718069 6.317918 9.539664 4.986084 5.938755 18 C 2.539663 6.326335 8.791317 4.078907 5.341659 19 C 8.191770 11.531977 12.235168 7.952720 9.112543 20 C 3.986147 7.606792 9.483351 4.745816 6.033965 21 C 4.704414 8.679438 10.821092 6.055625 7.003093 22 C 6.078719 9.901797 11.612046 6.936534 7.901520 23 C 6.760750 10.171907 11.197737 6.738413 7.949465 24 C 6.292542 9.279718 9.911155 5.592466 7.110394 25 C 4.975521 7.966993 8.982810 4.463958 6.104062 26 C 5.264982 2.373995 3.622695 2.358612 2.976941 27 C 6.429326 3.622536 2.346878 2.646024 3.597221 28 C 7.599620 4.074954 1.344734 4.030299 4.596834 29 C 7.843143 3.614801 2.351431 4.943917 5.070044 30 C 6.923258 2.342293 3.608099 4.795640 4.648451 31 C 5.599409 1.354713 4.065252 3.684863 3.639252 32 H 8.067315 6.891109 6.626702 4.774059 3.125253 33 H 6.766885 3.347163 4.892572 4.257416 2.133256 34 H 4.128520 4.781988 5.735684 0.974172 3.236066 35 H 2.848599 2.275306 6.230487 3.357360 4.115256 36 H 2.454012 7.228624 10.618510 6.048648 6.864031 37 H 4.432423 8.683273 11.343813 6.556837 7.249546 38 H 6.777508 10.756095 12.651122 7.953400 8.739277 39 H 7.115036 9.725073 9.756111 5.781449 7.442438 40 H 4.914906 7.361438 7.990899 3.628458 5.628289 41 H 6.571789 4.511271 2.587184 2.247395 3.718468 42 H 8.877326 4.500973 2.596279 5.987312 6.031951 43 H 7.362421 2.555053 4.506449 5.765061 5.382056 44 H 4.131496 2.333046 6.145335 3.360446 2.075467 45 H 3.541347 3.867506 6.737419 2.709969 2.045605 46 H 4.208551 4.652431 5.517235 2.615170 5.169210 47 H 3.467409 4.385067 6.609637 3.938029 5.954658 48 H 4.613144 3.475260 4.914437 3.347495 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471071 6.430057 0.000000 9 N 9.126605 11.223764 7.624445 0.000000 10 C 1.320036 1.359443 5.757192 9.913630 0.000000 11 C 2.203451 1.321397 5.648782 11.281580 2.088133 12 C 2.437900 3.601952 3.345330 9.962372 3.474722 13 C 3.300939 4.375593 2.955870 9.968019 4.273118 14 C 4.630121 5.868081 2.474426 10.036911 5.726406 15 C 5.748106 6.878267 3.182452 10.375500 6.760767 16 C 4.755440 6.435867 1.302892 8.885142 6.014326 17 C 6.081170 8.070233 2.305129 7.760293 7.399292 18 C 5.278184 7.382645 1.379640 6.862140 6.585006 19 C 8.204146 10.357418 6.482195 1.159830 9.076358 20 C 5.642533 7.870152 2.463315 5.387535 6.872776 21 C 6.527311 8.778739 3.726324 4.831195 7.719641 22 C 7.234748 9.490137 4.871038 3.508660 8.321061 23 C 7.159103 9.373849 5.079614 2.595309 8.150720 24 C 6.359718 8.525773 4.247546 3.509391 7.348979 25 C 5.550395 7.734932 2.868462 4.832155 6.669607 26 C 3.994943 4.276680 4.420960 11.309307 4.591419 27 C 4.335486 4.331798 5.188048 11.483574 4.666956 28 C 5.397731 4.862279 6.539124 12.798230 5.478724 29 C 6.091543 5.321045 7.209251 13.882922 6.156700 30 C 5.855045 5.272368 6.682161 13.748314 6.099397 31 C 4.875209 4.768931 5.351400 12.526740 5.365540 32 H 2.099247 2.151316 6.390760 9.632670 1.080819 33 H 3.231603 2.148637 6.123361 12.218341 3.147733 34 H 3.263574 5.011560 1.927939 8.129930 4.385372 35 H 5.106355 6.101960 3.316544 10.930948 6.141947 36 H 6.952738 8.968079 3.347873 7.718479 8.260010 37 H 6.892580 9.098697 4.065746 5.634855 8.110329 38 H 8.053159 10.292471 5.827906 3.491085 9.109518 39 H 6.621100 8.673679 4.887691 3.492363 7.488025 40 H 5.162807 7.232236 2.525354 5.645728 6.252467 41 H 4.127770 4.409823 4.938399 10.682808 4.473090 42 H 7.027707 6.027992 8.283980 14.885500 6.964624 43 H 6.654011 5.950353 7.440821 14.657828 6.873057 44 H 3.262284 3.969337 4.037276 10.875529 4.124865 45 H 2.521355 4.195804 2.736930 9.113763 3.755215 46 H 5.644395 6.908399 3.002436 9.651972 6.641783 47 H 6.655783 7.875217 3.486597 10.576268 7.731733 48 H 6.075144 6.861187 4.184991 11.331905 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345457 1.553561 0.000000 14 C 4.760686 2.549378 1.563860 0.000000 15 C 5.838841 3.921350 2.560203 1.535514 0.000000 16 C 5.442696 2.967955 2.521246 1.506466 2.487531 17 C 7.220317 4.774720 4.810342 3.917149 4.684108 18 C 6.667098 4.355009 4.256429 3.668952 4.359846 19 C 10.327585 8.891812 8.889467 8.909643 9.277427 20 C 7.370524 5.318430 5.261457 4.931490 5.495307 21 C 8.339224 6.338328 6.492125 6.137619 6.787285 22 C 9.209731 7.409943 7.554231 7.334113 7.902722 23 C 9.212853 7.603424 7.588078 7.528292 7.942805 24 C 8.345526 6.779613 6.570052 6.589329 6.879472 25 C 7.381602 5.594366 5.322434 5.229925 5.568371 26 C 3.218263 2.512376 1.526219 2.538084 3.003633 27 C 3.604316 3.567580 2.533092 3.629270 3.682439 28 C 4.236475 4.702372 3.806423 4.779021 4.685255 29 C 4.540023 5.064189 4.350954 5.133802 5.126509 30 C 4.234086 4.383328 3.849062 4.427638 4.659270 31 C 3.577139 3.107887 2.563009 3.125080 3.625368 32 H 3.131745 4.461319 5.201029 6.635849 7.615257 33 H 1.080481 2.855222 3.537829 4.813282 5.837742 34 H 4.371098 2.654320 1.924552 2.489226 3.077222 35 H 4.873970 2.750371 2.166518 1.092136 2.154568 36 H 8.144398 5.732753 5.869369 4.953831 5.684021 37 H 8.577663 6.487547 6.781238 6.303485 7.067211 38 H 10.037521 8.262289 8.510635 8.263543 8.883171 39 H 8.598824 7.242886 6.914814 7.064629 7.216597 40 H 6.848922 5.128766 4.619419 4.608407 4.789670 41 H 3.909999 3.807476 2.725249 3.871179 3.833235 42 H 5.363547 6.108753 5.433806 6.185485 6.094431 43 H 4.889637 5.066412 4.698340 5.102189 5.372339 44 H 2.734616 1.090390 2.190283 2.808460 4.227283 45 H 3.309233 1.090326 2.180528 2.761525 4.198279 46 H 6.021919 4.220152 2.781450 2.169406 1.092019 47 H 6.795417 4.715573 3.510936 2.171636 1.092362 48 H 5.800459 4.242459 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034815 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420869 23 C 6.316495 5.202777 4.266843 1.435479 2.792227 24 C 5.538428 4.939307 3.764781 2.453884 2.420967 25 C 4.155796 3.756607 2.486834 3.720234 1.399825 26 C 3.866635 6.243161 5.748857 10.259907 6.750087 27 C 4.882331 7.241225 6.555604 10.499986 7.365003 28 C 6.138016 8.535043 7.909635 11.835974 8.746549 29 C 6.585709 8.991335 8.551655 12.881147 9.539875 30 C 5.874078 8.213813 7.955395 12.695043 9.080204 31 C 4.527637 6.847972 6.598199 11.452090 7.747496 32 H 6.810096 8.017878 7.115234 8.890655 7.194242 33 H 5.698032 7.609705 7.193097 11.233208 8.048761 34 H 2.454474 4.196853 3.177052 7.072823 3.773558 35 H 2.120030 4.267154 4.329061 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822897 2.753584 2.729186 4.584796 2.161083 38 H 6.859610 5.077238 4.648684 2.675222 3.403700 39 H 6.179888 5.875671 4.633388 2.675751 3.403951 40 H 3.778462 4.022943 2.686422 4.593757 2.150866 41 H 4.904321 7.144038 6.284345 9.742313 6.906710 42 H 7.650923 10.059156 9.629518 13.899876 10.611806 43 H 6.517582 8.772658 8.654723 13.586565 9.854593 44 H 3.356920 5.096208 4.951629 9.788381 6.059762 45 H 2.578857 3.930242 3.508489 8.030212 4.422997 46 H 2.771845 4.806171 4.202774 8.590971 5.103260 47 H 2.697497 4.501157 4.416763 9.468422 5.611689 48 H 3.440342 5.716544 5.412661 10.250097 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006309 9.043035 8.998963 7.905695 6.703368 27 C 8.679773 9.582244 9.339092 8.133346 7.057966 28 C 10.062974 10.965583 10.699707 9.473849 8.422843 29 C 10.818796 11.821086 11.682114 10.511752 9.379263 30 C 10.293917 11.396714 11.420309 10.344051 9.121990 31 C 8.937345 10.064545 10.148257 9.122589 7.868157 32 H 7.952032 8.385290 8.109607 7.361036 6.873134 33 H 9.046239 10.004208 10.065957 9.180721 8.133539 34 H 5.092801 5.979287 5.819170 4.709999 3.527844 35 H 6.793349 8.061475 8.385840 7.534764 6.162479 36 H 2.942578 4.261898 5.272325 5.281332 4.281174 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240184 9.027734 8.652636 7.394143 6.420591 42 H 11.896818 12.887974 12.721021 11.531027 10.420448 43 H 11.021268 12.176235 12.283214 11.253323 9.998533 44 H 6.997114 8.149449 8.469827 7.717774 6.493594 45 H 5.341381 6.428992 6.724713 6.024225 4.851306 46 H 6.461990 7.449124 7.319541 6.159823 4.928347 47 H 6.817019 7.974531 8.117421 7.144882 5.828553 48 H 7.844306 8.946469 8.938419 7.825018 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561919 5.495491 6.274103 7.041932 7.094929 33 H 3.048146 3.539583 3.914439 3.897683 3.446144 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758250 4.039956 4.998500 5.055462 4.099254 36 H 7.296791 8.316403 9.605175 10.031077 9.209061 37 H 8.304759 9.118907 10.487689 11.129101 10.479899 38 H 10.014352 10.598365 11.982568 12.807924 12.337829 39 H 8.132907 8.176161 9.463673 10.594408 10.568309 40 H 5.898917 6.138732 7.481911 8.487269 8.321027 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751990 3.992007 4.927435 4.986592 4.058082 45 H 3.461332 4.469249 5.690131 6.121478 5.430692 46 H 3.332370 3.678456 4.770903 5.476439 5.248628 47 H 4.010331 4.743114 5.667002 5.990329 5.425995 48 H 2.668836 3.205873 3.956874 4.271321 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402687 0.000000 33 H 2.984577 4.162574 0.000000 34 H 4.434894 5.021162 4.936257 0.000000 35 H 2.823618 7.125724 4.719641 3.491902 0.000000 36 H 7.845587 8.831636 8.538820 5.237017 5.212244 37 H 9.101212 8.409831 9.218385 5.623265 6.806146 38 H 10.991046 9.131610 10.836209 7.000005 8.928292 39 H 9.423262 7.409040 9.460386 4.996440 8.072328 40 H 7.125170 6.520598 7.560816 2.753177 5.623834 41 H 3.366997 5.156405 4.121504 3.169295 4.522482 42 H 3.386794 7.800786 4.659713 6.930343 6.062785 43 H 2.135572 7.887667 3.963414 6.556609 4.571932 44 H 2.820930 5.160792 2.697728 3.633228 2.563468 45 H 4.113566 4.604314 3.797369 2.539282 3.069948 46 H 4.259117 7.388513 6.178330 2.649080 3.061377 47 H 4.433049 8.585713 6.758489 3.890608 2.512757 48 H 3.077185 7.833859 5.640301 3.743942 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726922 2.457520 0.000000 39 H 6.291717 4.957230 4.303253 0.000000 40 H 4.747338 4.297981 4.956501 2.472231 0.000000 41 H 8.219775 8.790838 10.066166 7.334457 5.456641 42 H 11.095008 12.212175 13.879310 11.572940 9.508762 43 H 9.718833 11.123527 13.085566 11.529999 9.239124 44 H 5.986359 7.000432 8.945708 8.242431 6.075866 45 H 4.835817 5.446891 7.241060 6.598851 4.560841 46 H 5.817042 6.899470 8.476111 6.381090 4.040949 47 H 5.393129 7.007479 8.908423 7.555915 5.157713 48 H 6.714358 8.125951 9.937004 8.086132 5.700466 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474769 5.983514 4.537930 0.000000 45 H 4.538609 7.176633 6.087118 1.772036 0.000000 46 H 3.518030 6.436382 6.083102 4.762111 4.410768 47 H 4.911947 6.909860 6.006490 4.907692 4.852656 48 H 3.563804 5.172619 4.574440 4.424439 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 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 3126.4899794221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475237877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000152 0.000019 -0.000006 Rot= 1.000000 0.000000 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3670 3482. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000001908 0.000001227 2 9 0.000000425 0.000001802 0.000001295 3 9 -0.000001442 -0.000000479 -0.000000701 4 8 -0.000000353 -0.000000343 -0.000000355 5 7 0.000001389 -0.000000294 0.000000148 6 7 0.000001842 -0.000001319 -0.000000282 7 7 0.000001966 -0.000001290 -0.000000351 8 7 -0.000000461 0.000000448 0.000000071 9 7 -0.000000052 -0.000003109 -0.000001938 10 6 0.000001879 -0.000001679 -0.000000525 11 6 0.000001861 -0.000000578 -0.000000048 12 6 0.000001101 0.000000298 0.000000425 13 6 -0.000000182 0.000000481 0.000000287 14 6 -0.000000502 0.000001323 0.000000574 15 6 -0.000001721 0.000001342 0.000000450 16 6 -0.000000118 0.000000855 0.000000695 17 6 0.000000189 0.000001183 0.000000779 18 6 -0.000000035 0.000000407 0.000000176 19 6 -0.000000272 -0.000002460 -0.000001709 20 6 -0.000000121 -0.000000287 -0.000000222 21 6 0.000000464 -0.000000460 -0.000000086 22 6 0.000000487 -0.000001164 -0.000000622 23 6 -0.000000024 -0.000001810 -0.000001084 24 6 -0.000000624 -0.000001708 -0.000001137 25 6 -0.000000433 -0.000001023 -0.000000785 26 6 -0.000000295 0.000000597 0.000000194 27 6 -0.000000803 -0.000000009 -0.000000255 28 6 -0.000001149 0.000000147 -0.000000082 29 6 -0.000000772 0.000000799 0.000000287 30 6 -0.000000252 0.000001368 0.000000776 31 6 -0.000000128 0.000001282 0.000000762 32 1 0.000002218 -0.000002379 -0.000000931 33 1 0.000001728 0.000000045 0.000000475 34 1 -0.000000432 -0.000000366 -0.000000214 35 1 -0.000000240 0.000001794 0.000001016 36 1 0.000000408 0.000001377 0.000000988 37 1 0.000000889 0.000000057 0.000000261 38 1 0.000000839 -0.000001191 -0.000000557 39 1 -0.000001018 -0.000002199 -0.000001617 40 1 -0.000000982 -0.000000942 -0.000000831 41 1 -0.000001066 -0.000000516 -0.000000593 42 1 -0.000000935 0.000000856 0.000000306 43 1 -0.000000077 0.000001911 0.000001207 44 1 0.000001313 0.000000849 0.000000868 45 1 0.000001196 0.000000260 0.000000454 46 1 -0.000001933 0.000000793 0.000000021 47 1 -0.000001941 0.000001896 0.000000689 48 1 -0.000001840 0.000001528 0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000175 RMS 0.000000044 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 29 30 31 32 33 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 DE= -5.04D-09 DEPred=-5.15D-09 R= 9.78D-01 Trust test= 9.78D-01 RLast= 7.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00061 0.00295 0.00393 0.00507 Eigenvalues --- 0.00670 0.00898 0.01341 0.01527 0.01826 Eigenvalues --- 0.01845 0.01905 0.01952 0.02013 0.02059 Eigenvalues --- 0.02113 0.02139 0.02165 0.02173 0.02200 Eigenvalues --- 0.02214 0.02230 0.02241 0.02244 0.02260 Eigenvalues --- 0.02269 0.02282 0.02305 0.02376 0.02499 Eigenvalues --- 0.02903 0.03368 0.03933 0.04095 0.04524 Eigenvalues --- 0.04739 0.04921 0.05449 0.05533 0.05777 Eigenvalues --- 0.05893 0.06057 0.06474 0.06642 0.07796 Eigenvalues --- 0.08260 0.08745 0.09243 0.09880 0.11710 Eigenvalues --- 0.13456 0.14526 0.15051 0.15309 0.15393 Eigenvalues --- 0.15773 0.15915 0.15957 0.15995 0.15999 Eigenvalues --- 0.16022 0.16040 0.16109 0.16308 0.18194 Eigenvalues --- 0.19648 0.20143 0.20668 0.21089 0.21719 Eigenvalues --- 0.21929 0.22612 0.22883 0.23250 0.23858 Eigenvalues --- 0.24117 0.24199 0.24520 0.24698 0.24920 Eigenvalues --- 0.25446 0.25518 0.25652 0.26356 0.26711 Eigenvalues --- 0.27068 0.28058 0.29851 0.29963 0.30781 Eigenvalues --- 0.31714 0.32290 0.32998 0.33602 0.34304 Eigenvalues --- 0.34479 0.34566 0.34708 0.34971 0.35298 Eigenvalues --- 0.35394 0.35482 0.35533 0.35568 0.35607 Eigenvalues --- 0.35714 0.35947 0.35992 0.36070 0.36726 Eigenvalues --- 0.37496 0.39478 0.39718 0.41746 0.42728 Eigenvalues --- 0.43061 0.43457 0.43862 0.45583 0.46046 Eigenvalues --- 0.46204 0.46273 0.47105 0.47367 0.47726 Eigenvalues --- 0.48178 0.48414 0.50034 0.50886 0.52124 Eigenvalues --- 0.53153 0.53514 0.55916 0.57115 0.59537 Eigenvalues --- 0.63631 0.65752 1.26441 Eigenvalue 1 is 3.07D-08 Eigenvector: D19 D13 D18 D17 D66 1 -0.34392 0.29606 -0.29236 -0.27645 0.22957 D68 D12 D65 D9 D67 1 0.20870 0.20796 0.20781 -0.19785 0.18694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-8.04011277D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.85091 0.00311 -0.18034 0.07785 0.24847 Iteration 1 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.142198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992870 7.927242 6.676612 2 9 0 -2.008224 10.811958 2.835791 3 9 0 2.410647 9.471207 -0.001266 4 8 0 1.072974 8.393580 4.469781 5 7 0 1.117561 11.168660 5.085049 6 7 0 2.150458 10.905439 5.917299 7 7 0 2.702077 12.547906 4.464172 8 7 0 -0.511185 7.358220 6.486006 9 7 0 3.789603 4.282755 11.979357 10 6 0 3.071524 11.757064 5.506363 11 6 0 1.466675 12.143159 4.227421 12 6 0 -0.104992 10.395908 5.144849 13 6 0 -0.064652 9.168950 4.192747 14 6 0 -1.365125 8.318997 4.371655 15 6 0 -1.373253 7.103719 3.433127 16 6 0 -1.499125 7.858966 5.799890 17 6 0 -2.209189 7.235602 8.040151 18 6 0 -0.890798 7.007282 7.765124 19 6 0 2.997892 4.745112 11.268987 20 6 0 0.109870 6.429482 8.681378 21 6 0 -0.108314 6.399053 10.064160 22 6 0 0.832872 5.844376 10.916446 23 6 0 2.017661 5.316993 10.389955 24 6 0 2.251528 5.349767 9.010917 25 6 0 1.300905 5.903266 8.167527 26 6 0 0.061708 9.652648 2.750730 27 6 0 1.187195 9.326290 1.996232 28 6 0 1.312094 9.800869 0.700742 29 6 0 0.351364 10.601338 0.105450 30 6 0 -0.777136 10.933122 0.846802 31 6 0 -0.900394 10.457875 2.141108 32 1 0 4.041872 11.814058 5.978958 33 1 0 0.798867 12.522201 3.467291 34 1 0 0.906314 7.948045 5.319919 35 1 0 -2.219947 8.956331 4.135338 36 1 0 -2.757673 7.021916 8.945365 37 1 0 -1.011557 6.826219 10.485618 38 1 0 0.658279 5.826273 11.986005 39 1 0 3.170403 4.941416 8.606028 40 1 0 1.475856 5.925023 7.098397 41 1 0 1.960869 8.706615 2.429087 42 1 0 0.483670 10.955180 -0.909700 43 1 0 -1.560767 11.556269 0.432860 44 1 0 -0.945940 11.045307 4.899823 45 1 0 -0.211060 10.061045 6.177044 46 1 0 -0.493683 6.482372 3.614211 47 1 0 -2.269517 6.501848 3.599614 48 1 0 -1.364703 7.426086 2.389538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903368 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649587 4.244084 4.789667 0.000000 5 N 5.471335 3.867419 5.515798 2.842818 0.000000 6 N 5.991664 5.176781 6.095419 3.092850 1.352332 7 N 7.660147 5.277507 5.430575 4.462335 2.190548 8 N 2.553210 5.243424 7.422029 2.765265 4.374351 9 N 9.348975 12.643183 13.128476 8.981798 10.103811 10 C 7.267317 5.816272 5.999657 4.047435 2.083674 11 C 6.607574 3.972865 5.090404 3.777973 1.344267 12 C 4.096395 3.021115 5.802242 2.419222 1.447535 13 C 4.035578 2.884141 4.879366 1.404329 2.488508 14 C 2.848834 2.997884 5.891221 2.441212 3.846198 15 C 3.717734 3.809335 5.631869 2.953374 5.045469 16 C 1.733372 4.214881 7.179070 2.944604 4.279267 17 C 1.718069 6.317917 9.539665 4.986085 5.938758 18 C 2.539663 6.326335 8.791318 4.078910 5.341665 19 C 8.191770 11.531982 12.235172 7.952725 9.112558 20 C 3.986147 7.606793 9.483353 4.745819 6.033974 21 C 4.704414 8.679441 10.821095 6.055630 7.003105 22 C 6.078719 9.901801 11.612050 6.936539 7.901534 23 C 6.760749 10.171911 11.197741 6.738418 7.949479 24 C 6.292541 9.279720 9.911157 5.592469 7.110404 25 C 4.975521 7.966994 8.982812 4.463961 6.104070 26 C 5.264981 2.373995 3.622695 2.358611 2.976939 27 C 6.429326 3.622536 2.346878 2.646023 3.597216 28 C 7.599620 4.074954 1.344735 4.030297 4.596830 29 C 7.843142 3.614801 2.351431 4.943916 5.070042 30 C 6.923256 2.342293 3.608099 4.795639 4.648450 31 C 5.599407 1.354713 4.065252 3.684863 3.639252 32 H 8.067320 6.891108 6.626683 4.774060 3.125253 33 H 6.766880 3.347160 4.892575 4.257421 2.133256 34 H 4.128521 4.781988 5.735682 0.974172 3.236070 35 H 2.848598 2.275302 6.230489 3.357360 4.115254 36 H 2.454012 7.228622 10.618511 6.048650 6.864034 37 H 4.432424 8.683277 11.343817 6.556843 7.249558 38 H 6.777508 10.756100 12.651127 7.953405 8.739293 39 H 7.115036 9.725074 9.756113 5.781452 7.442447 40 H 4.914905 7.361437 7.990899 3.628458 5.628293 41 H 6.571790 4.511272 2.587183 2.247394 3.718463 42 H 8.877324 4.500973 2.596280 5.987311 6.031949 43 H 7.362418 2.555053 4.506448 5.765060 5.382057 44 H 4.131493 2.333051 6.145335 3.360446 2.075466 45 H 3.541348 3.867511 6.737416 2.709968 2.045605 46 H 4.208549 4.652428 5.517240 2.615173 5.169214 47 H 3.467407 4.385060 6.609642 3.938030 5.954658 48 H 4.613143 3.475254 4.914441 3.347495 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471078 6.430063 0.000000 9 N 9.126626 11.223789 7.624445 0.000000 10 C 1.320036 1.359443 5.757198 9.913657 0.000000 11 C 2.203451 1.321397 5.648786 11.281598 2.088133 12 C 2.437900 3.601952 3.345331 9.962380 3.474722 13 C 3.300938 4.375592 2.955871 9.968024 4.273116 14 C 4.630121 5.868080 2.474427 10.036912 5.726405 15 C 5.748107 6.878266 3.182452 10.375499 6.760767 16 C 4.755444 6.435869 1.302892 8.885142 6.014330 17 C 6.081178 8.070238 2.305129 7.760293 7.399299 18 C 5.278194 7.382652 1.379640 6.862140 6.585016 19 C 8.204166 10.357442 6.482196 1.159830 9.076383 20 C 5.642546 7.870164 2.463315 5.387535 6.872791 21 C 6.527329 8.778756 3.726324 4.831196 7.719661 22 C 7.234768 9.490157 4.871038 3.508661 8.321084 23 C 7.159121 9.373869 5.079614 2.595309 8.150743 24 C 6.359732 8.525790 4.247546 3.509391 7.348997 25 C 5.550406 7.734945 2.868462 4.832155 6.669621 26 C 3.994937 4.276676 4.420961 11.309311 4.591413 27 C 4.335476 4.331790 5.188050 11.483578 4.666945 28 C 5.397722 4.862270 6.539125 12.798234 5.478712 29 C 6.091536 5.321037 7.209251 13.882927 6.156690 30 C 5.855041 5.272363 6.682161 13.748319 6.099391 31 C 4.875206 4.768927 5.351400 12.526745 5.365536 32 H 2.099247 2.151316 6.390768 9.632702 1.080819 33 H 3.231603 2.148638 6.123363 12.218357 3.147733 34 H 3.263577 5.011566 1.927940 8.129934 4.385376 35 H 5.106354 6.101956 3.316544 10.930949 6.141944 36 H 6.952747 8.968084 3.347873 7.718480 8.260018 37 H 6.892599 9.098714 4.065747 5.634856 8.110349 38 H 8.053181 10.292494 5.827907 3.491086 9.109544 39 H 6.621112 8.673695 4.887691 3.492362 7.488041 40 H 5.162812 7.232244 2.525353 5.645728 6.252474 41 H 4.127759 4.409815 4.938402 10.682812 4.473077 42 H 7.027700 6.027985 8.283980 14.885505 6.964615 43 H 6.654009 5.950349 7.440821 14.657833 6.873054 44 H 3.262285 3.969335 4.037276 10.875536 4.124864 45 H 2.521356 4.195805 2.736931 9.113768 3.755217 46 H 5.644397 6.908402 3.002436 9.651970 6.641785 47 H 6.655784 7.875216 3.486598 10.576266 7.731734 48 H 6.075143 6.861184 4.184991 11.331904 6.939170 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345457 1.553561 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838840 3.921350 2.560203 1.535514 0.000000 16 C 5.442696 2.967956 2.521246 1.506466 2.487531 17 C 7.220319 4.774720 4.810343 3.917149 4.684107 18 C 6.667103 4.355011 4.256431 3.668952 4.359846 19 C 10.327603 8.891819 8.889471 8.909644 9.277426 20 C 7.370533 5.318434 5.261460 4.931490 5.495306 21 C 8.339237 6.338334 6.492129 6.137619 6.787284 22 C 9.209746 7.409950 7.554236 7.334114 7.902721 23 C 9.212868 7.603431 7.588082 7.528293 7.942804 24 C 8.345538 6.779617 6.570055 6.589329 6.879472 25 C 7.381611 5.594368 5.322436 5.229925 5.568371 26 C 3.218260 2.512376 1.526218 2.538084 3.003634 27 C 3.604312 3.567578 2.533091 3.629271 3.682442 28 C 4.236471 4.702371 3.806422 4.779022 4.685257 29 C 4.540020 5.064189 4.350954 5.133802 5.126508 30 C 4.234083 4.383330 3.849062 4.427637 4.659266 31 C 3.577137 3.107888 2.563009 3.125078 3.625365 32 H 3.131745 4.461319 5.201028 6.635849 7.615257 33 H 1.080481 2.855221 3.537830 4.813279 5.837741 34 H 4.371102 2.654321 1.924552 2.489225 3.077222 35 H 4.873965 2.750369 2.166517 1.092136 2.154568 36 H 8.144399 5.732753 5.869370 4.953830 5.684020 37 H 8.577675 6.487554 6.781243 6.303486 7.067210 38 H 10.037538 8.262297 8.510640 8.263544 8.883170 39 H 8.598836 7.242889 6.914816 7.064629 7.216596 40 H 6.848927 5.128766 4.619419 4.608406 4.789671 41 H 3.909996 3.807473 2.725249 3.871182 3.833242 42 H 5.363544 6.108754 5.433805 6.185484 6.094429 43 H 4.889636 5.066415 4.698340 5.102187 5.372333 44 H 2.734614 1.090390 2.190282 2.808459 4.227282 45 H 3.309233 1.090326 2.180528 2.761526 4.198279 46 H 6.021922 4.220154 2.781452 2.169406 1.092019 47 H 6.795415 4.715573 3.510936 2.171636 1.092362 48 H 5.800457 4.242459 2.824760 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716959 3.034815 2.503556 3.719630 1.400220 22 C 5.972933 4.411656 3.775477 2.453565 2.420869 23 C 6.316495 5.202777 4.266843 1.435479 2.792227 24 C 5.538428 4.939307 3.764781 2.453884 2.420967 25 C 4.155796 3.756607 2.486834 3.720234 1.399825 26 C 3.866635 6.243161 5.748858 10.259912 6.750090 27 C 4.882332 7.241226 6.555605 10.499990 7.365005 28 C 6.138017 8.535043 7.909637 11.835979 8.746551 29 C 6.585709 8.991335 8.551655 12.881151 9.539877 30 C 5.874077 8.213811 7.955395 12.695048 9.080206 31 C 4.527636 6.847971 6.598200 11.452095 7.747498 32 H 6.810101 8.017889 7.115246 8.890686 7.194260 33 H 5.698030 7.609703 7.193099 11.233223 8.048767 34 H 2.454474 4.196855 3.177054 7.072828 3.773561 35 H 2.120030 4.267153 4.329061 9.790258 5.699078 36 H 3.489787 1.079773 2.208711 6.611322 2.939978 37 H 4.822897 2.753584 2.729186 4.584796 2.161083 38 H 6.859610 5.077237 4.648684 2.675222 3.403700 39 H 6.179887 5.875671 4.633387 2.675751 3.403951 40 H 3.778461 4.022943 2.686422 4.593757 2.150866 41 H 4.904323 7.144040 6.284348 9.742318 6.906713 42 H 7.650923 10.059155 9.629519 13.899881 10.611808 43 H 6.517580 8.772656 8.654723 13.586570 9.854594 44 H 3.356919 5.096206 4.951629 9.788387 6.059764 45 H 2.578858 3.930244 3.508491 8.030218 4.423001 46 H 2.771844 4.806169 4.202774 8.590970 5.103259 47 H 2.697496 4.501156 4.416763 9.468421 5.611688 48 H 3.440342 5.716544 5.412661 10.250096 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006313 9.043039 8.998967 7.905697 6.703370 27 C 8.679776 9.582248 9.339096 8.133348 7.057968 28 C 10.062977 10.965587 10.699711 9.473851 8.422845 29 C 10.818799 11.821090 11.682118 10.511754 9.379265 30 C 10.293920 11.396718 11.420313 10.344053 9.121991 31 C 8.937348 10.064549 10.148260 9.122591 7.868158 32 H 7.952056 8.385319 8.109635 7.361058 6.873151 33 H 9.046248 10.004220 10.065970 9.180732 8.133546 34 H 5.092806 5.979292 5.819174 4.710002 3.527846 35 H 6.793349 8.061476 8.385841 7.534764 6.162479 36 H 2.942578 4.261898 5.272325 5.281333 4.281175 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240188 9.027738 8.652640 7.394147 6.420593 42 H 11.896821 12.887979 12.721025 11.531029 10.420450 43 H 11.021272 12.176239 12.283218 11.253325 9.998534 44 H 6.997119 8.149454 8.469832 7.717777 6.493596 45 H 5.341387 6.428998 6.724718 6.024228 4.851307 46 H 6.461988 7.449122 7.319539 6.159823 4.928346 47 H 6.817017 7.974529 8.117419 7.144882 5.828554 48 H 7.844306 8.946469 8.938418 7.825017 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561912 5.495478 6.274089 7.041920 7.094921 33 H 3.048147 3.539585 3.914441 3.897685 3.446145 34 H 3.196836 3.609065 4.993437 5.876957 5.635021 35 H 2.758250 4.039958 4.998500 5.055461 4.099253 36 H 7.296791 8.316404 9.605175 10.031076 9.209060 37 H 8.304763 9.118911 10.487693 11.129105 10.479903 38 H 10.014357 10.598369 11.982573 12.807929 12.337834 39 H 8.132909 8.176163 9.463675 10.594410 10.568310 40 H 5.898916 6.138732 7.481911 8.487268 8.321025 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751990 3.992007 4.927436 4.986594 4.058085 45 H 3.461332 4.469247 5.690130 6.121478 5.430694 46 H 3.332373 3.678461 4.770907 5.476440 5.248626 47 H 4.010331 4.743117 5.667004 5.990327 5.425990 48 H 2.668836 3.205877 3.956876 4.271320 3.876154 31 32 33 34 35 31 C 0.000000 32 H 6.402681 0.000000 33 H 2.984576 4.162574 0.000000 34 H 4.434893 5.021167 4.936262 0.000000 35 H 2.823616 7.125722 4.719635 3.491901 0.000000 36 H 7.845586 8.831648 8.538818 5.237019 5.212243 37 H 9.101216 8.409855 9.218393 5.623270 6.806147 38 H 10.991051 9.131642 10.836222 7.000010 8.928293 39 H 9.423264 7.409059 9.460397 4.996442 8.072328 40 H 7.125169 6.520608 7.560821 2.753177 5.623833 41 H 3.366997 5.156390 4.121506 3.169294 4.522485 42 H 3.386794 7.800775 4.659716 6.930342 6.062784 43 H 2.135573 7.887663 3.963416 6.556608 4.571929 44 H 2.820932 5.160792 2.697724 3.633229 2.563465 45 H 4.113568 4.604316 3.797368 2.539282 3.069948 46 H 4.259116 7.388516 6.178334 2.649081 3.061377 47 H 4.433045 8.585714 6.758487 3.890609 2.512756 48 H 3.077181 7.833856 5.640300 3.743941 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336578 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291718 4.957230 4.303253 0.000000 40 H 4.747339 4.297981 4.956500 2.472230 0.000000 41 H 8.219777 8.790842 10.066171 7.334459 5.456643 42 H 11.095007 12.212179 13.879315 11.572941 9.508761 43 H 9.718831 11.123531 13.085571 11.530001 9.239123 44 H 5.986356 7.000437 8.945715 8.242434 6.075864 45 H 4.835818 5.446898 7.241068 6.598852 4.560839 46 H 5.817041 6.899468 8.476109 6.381090 4.040949 47 H 5.393128 7.007477 8.908420 7.555915 5.157715 48 H 6.714357 8.125950 9.937004 8.086131 5.700466 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518630 0.000000 44 H 4.474768 5.983516 4.537934 0.000000 45 H 4.538605 7.176634 6.087122 1.772037 0.000000 46 H 3.518040 6.436381 6.083099 4.762112 4.410769 47 H 4.911954 6.909857 6.006482 4.907690 4.852656 48 H 3.563811 5.172617 4.574433 4.424438 4.755955 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729769 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4897845809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473289417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3613 3363. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3660 3483. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 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 0.000001913 0.000001211 2 9 0.000000411 0.000001880 0.000001369 3 9 -0.000001545 -0.000000485 -0.000000645 4 8 -0.000000414 -0.000000303 -0.000000267 5 7 0.000001361 -0.000000719 0.000000034 6 7 0.000001813 -0.000001215 -0.000000139 7 7 0.000001901 -0.000001497 -0.000000385 8 7 -0.000000511 0.000000294 -0.000000007 9 7 0.000000097 -0.000003174 -0.000001715 10 6 0.000001952 -0.000001523 -0.000000519 11 6 0.000001951 -0.000000205 -0.000000035 12 6 0.000001081 0.000000449 0.000000392 13 6 -0.000000108 0.000000336 0.000000405 14 6 -0.000000574 0.000001367 0.000000441 15 6 -0.000001875 0.000001350 0.000000415 16 6 -0.000000174 0.000001102 0.000000733 17 6 0.000000082 0.000001194 0.000000870 18 6 0.000000027 0.000000466 0.000000110 19 6 -0.000000686 -0.000002200 -0.000002206 20 6 -0.000000175 -0.000000283 -0.000000219 21 6 0.000000427 -0.000000477 0.000000022 22 6 0.000000596 -0.000001158 -0.000000562 23 6 0.000000183 -0.000001928 -0.000000900 24 6 -0.000000671 -0.000001741 -0.000001021 25 6 -0.000000279 -0.000001088 -0.000000874 26 6 -0.000000310 0.000000640 0.000000055 27 6 -0.000000911 -0.000000046 -0.000000295 28 6 -0.000001002 0.000000107 -0.000000228 29 6 -0.000000844 0.000000826 0.000000309 30 6 -0.000000218 0.000001426 0.000000822 31 6 -0.000000058 0.000001187 0.000000565 32 1 0.000002192 -0.000002391 -0.000000899 33 1 0.000001813 -0.000000020 0.000000453 34 1 -0.000000410 -0.000000383 -0.000000137 35 1 -0.000000204 0.000001680 0.000001063 36 1 0.000000443 0.000001325 0.000000984 37 1 0.000000927 0.000000064 0.000000250 38 1 0.000000863 -0.000001142 -0.000000586 39 1 -0.000001020 -0.000002203 -0.000001622 40 1 -0.000001020 -0.000000978 -0.000000815 41 1 -0.000001096 -0.000000565 -0.000000577 42 1 -0.000000892 0.000000878 0.000000325 43 1 -0.000000065 0.000001975 0.000001263 44 1 0.000001282 0.000000720 0.000000939 45 1 0.000001166 0.000000328 0.000000423 46 1 -0.000001832 0.000000760 0.000000010 47 1 -0.000001867 0.000001938 0.000000673 48 1 -0.000001820 0.000001523 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003174 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000582 RMS 0.000000113 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= 5.46D-12 DEPred=-1.14D-12 R=-4.78D+00 Trust test=-4.78D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00222 0.00317 0.00400 0.00576 Eigenvalues --- 0.00806 0.00977 0.01232 0.01565 0.01668 Eigenvalues --- 0.01812 0.01849 0.01876 0.02001 0.02057 Eigenvalues --- 0.02114 0.02159 0.02166 0.02176 0.02200 Eigenvalues --- 0.02210 0.02232 0.02244 0.02252 0.02267 Eigenvalues --- 0.02275 0.02304 0.02329 0.02396 0.02581 Eigenvalues --- 0.02951 0.03432 0.03560 0.04070 0.04443 Eigenvalues --- 0.04777 0.04981 0.05470 0.05520 0.05713 Eigenvalues --- 0.05960 0.06008 0.06445 0.06601 0.07868 Eigenvalues --- 0.08190 0.08557 0.09017 0.09185 0.11325 Eigenvalues --- 0.13531 0.13887 0.14726 0.15155 0.15455 Eigenvalues --- 0.15589 0.15782 0.15930 0.15986 0.15996 Eigenvalues --- 0.16011 0.16016 0.16114 0.17262 0.17896 Eigenvalues --- 0.18575 0.19476 0.19970 0.20878 0.21843 Eigenvalues --- 0.22270 0.22653 0.23034 0.23257 0.23453 Eigenvalues --- 0.23840 0.24173 0.24466 0.24731 0.24931 Eigenvalues --- 0.25316 0.25683 0.25730 0.25997 0.26794 Eigenvalues --- 0.27500 0.28236 0.29340 0.30273 0.31094 Eigenvalues --- 0.32583 0.32625 0.33442 0.34038 0.34372 Eigenvalues --- 0.34546 0.34569 0.34894 0.35129 0.35343 Eigenvalues --- 0.35362 0.35456 0.35522 0.35556 0.35564 Eigenvalues --- 0.35614 0.35944 0.36007 0.36188 0.36819 Eigenvalues --- 0.37430 0.38300 0.39471 0.40976 0.41603 Eigenvalues --- 0.42639 0.42913 0.43967 0.44331 0.45682 Eigenvalues --- 0.45907 0.46415 0.47125 0.47203 0.47547 Eigenvalues --- 0.48097 0.48604 0.49293 0.50668 0.51139 Eigenvalues --- 0.52623 0.53180 0.53733 0.55794 0.59455 Eigenvalues --- 0.63737 0.66470 1.26828 Eigenvalue 1 is 1.13D-09 Eigenvector: D36 D37 D30 D31 D33 1 0.25225 0.25070 0.24445 0.24290 0.23903 D34 D38 D32 D35 D13 1 0.23748 0.21737 0.20958 0.20415 0.19018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-6.11184795D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16257 0.70584 0.00016 -0.22086 0.35230 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.259942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992868 7.927238 6.676608 2 9 0 -2.008206 10.811973 2.835813 3 9 0 2.410634 9.471195 -0.001278 4 8 0 1.072977 8.393570 4.469783 5 7 0 1.117560 11.168664 5.085042 6 7 0 2.150469 10.905448 5.917280 7 7 0 2.702061 12.547920 4.464148 8 7 0 -0.511183 7.358212 6.486003 9 7 0 3.789594 4.282765 11.979378 10 6 0 3.071522 11.757083 5.506337 11 6 0 1.466662 12.143161 4.227406 12 6 0 -0.104986 10.395900 5.144852 13 6 0 -0.064647 9.168944 4.192748 14 6 0 -1.365122 8.318997 4.371654 15 6 0 -1.373255 7.103721 3.433122 16 6 0 -1.499122 7.858962 5.799888 17 6 0 -2.209188 7.235590 8.040145 18 6 0 -0.890798 7.007270 7.765120 19 6 0 2.997884 4.745114 11.269002 20 6 0 0.109870 6.429472 8.681379 21 6 0 -0.108317 6.399049 10.064160 22 6 0 0.832867 5.844376 10.916451 23 6 0 2.017657 5.316992 10.389965 24 6 0 2.251529 5.349761 9.010929 25 6 0 1.300907 5.903255 8.167533 26 6 0 0.061712 9.652643 2.750732 27 6 0 1.187191 9.326277 1.996226 28 6 0 1.312089 9.800864 0.700738 29 6 0 0.351366 10.601350 0.105457 30 6 0 -0.777126 10.933142 0.846819 31 6 0 -0.900384 10.457885 2.141120 32 1 0 4.041873 11.814085 5.978924 33 1 0 0.798845 12.522198 3.467281 34 1 0 0.906320 7.948044 5.319925 35 1 0 -2.219942 8.956335 4.135341 36 1 0 -2.757672 7.021905 8.945359 37 1 0 -1.011561 6.826218 10.485615 38 1 0 0.658271 5.826278 11.986010 39 1 0 3.170405 4.941410 8.606044 40 1 0 1.475863 5.925009 7.098403 41 1 0 1.960861 8.706591 2.429072 42 1 0 0.483671 10.955199 -0.909690 43 1 0 -1.560752 11.556302 0.432886 44 1 0 -0.945942 11.045293 4.899836 45 1 0 -0.211041 10.061033 6.177047 46 1 0 -0.493687 6.482371 3.614204 47 1 0 -2.269520 6.501851 3.599608 48 1 0 -1.364705 7.426088 2.389533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727875 5.419679 0.000000 4 O 4.649585 4.244080 4.789675 0.000000 5 N 5.471338 3.867386 5.515805 2.842829 0.000000 6 N 5.991679 5.176751 6.095417 3.092857 1.352333 7 N 7.660150 5.277462 5.430580 4.462350 2.190548 8 N 2.553210 5.243418 7.422030 2.765262 4.374362 9 N 9.348976 12.643173 13.128498 8.981801 10.103823 10 C 7.267329 5.816233 5.999657 4.047449 2.083673 11 C 6.607571 3.972820 5.090409 3.777984 1.344268 12 C 4.096393 3.021096 5.802248 2.419223 1.447536 13 C 4.035576 2.884135 4.879367 1.404330 2.488510 14 C 2.848832 2.997882 5.891216 2.441212 3.846198 15 C 3.717732 3.809341 5.631861 2.953376 5.045470 16 C 1.733372 4.214876 7.179068 2.944601 4.279270 17 C 1.718070 6.317909 9.539663 4.986082 5.938767 18 C 2.539665 6.326328 8.791321 4.078908 5.341677 19 C 8.191770 11.531972 12.235192 7.952728 9.112572 20 C 3.986150 7.606786 9.483360 4.745819 6.033988 21 C 4.704414 8.679429 10.821102 6.055628 7.003115 22 C 6.078719 9.901789 11.612061 6.936539 7.901545 23 C 6.760751 10.171902 11.197757 6.738420 7.949493 24 C 6.292546 9.279717 9.911176 5.592474 7.110422 25 C 4.975527 7.966993 8.982826 4.463965 6.104089 26 C 5.264977 2.373993 3.622695 2.358614 2.976935 27 C 6.429322 3.622535 2.346878 2.646029 3.597225 28 C 7.599615 4.074953 1.344735 4.030303 4.596829 29 C 7.843137 3.614801 2.351431 4.943920 5.070027 30 C 6.923251 2.342293 3.608099 4.795641 4.648424 31 C 5.599403 1.354713 4.065252 3.684863 3.639228 32 H 8.067337 6.891069 6.626681 4.774073 3.125252 33 H 6.766869 3.347111 4.892585 4.257432 2.133257 34 H 4.128522 4.781983 5.735691 0.974171 3.236076 35 H 2.848595 2.275302 6.230484 3.357360 4.115246 36 H 2.454013 7.228615 10.618509 6.048647 6.864043 37 H 4.432421 8.683260 11.343819 6.556838 7.249564 38 H 6.777507 10.756084 12.651137 7.953404 8.739301 39 H 7.115043 9.725075 9.756136 5.781460 7.442468 40 H 4.914915 7.361442 7.990914 3.628465 5.628314 41 H 6.571786 4.511270 2.587183 2.247402 3.718486 42 H 8.877319 4.500973 2.596280 5.987316 6.031932 43 H 7.362413 2.555054 4.506449 5.765061 5.382023 44 H 4.131475 2.333031 6.145349 3.360448 2.075466 45 H 3.541356 3.867500 6.737417 2.709960 2.045605 46 H 4.208546 4.652431 5.517233 2.615173 5.169219 47 H 3.467404 4.385067 6.609631 3.938031 5.954659 48 H 4.613142 3.475266 4.914430 3.347499 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471098 6.430078 0.000000 9 N 9.126647 11.223823 7.624449 0.000000 10 C 1.320036 1.359442 5.757220 9.913693 0.000000 11 C 2.203452 1.321396 5.648794 11.281618 2.088132 12 C 2.437901 3.601952 3.345330 9.962375 3.474722 13 C 3.300939 4.375592 2.955870 9.968026 4.273118 14 C 4.630126 5.868077 2.474427 10.036918 5.726408 15 C 5.748113 6.878264 3.182455 10.375514 6.760772 16 C 4.755457 6.435873 1.302892 8.885145 6.014341 17 C 6.081202 8.070252 2.305128 7.760291 7.399323 18 C 5.278219 7.382672 1.379640 6.862140 6.585043 19 C 8.204191 10.357476 6.482199 1.159830 9.076422 20 C 5.642574 7.870190 2.463318 5.387534 6.872823 21 C 6.527355 8.778780 3.726326 4.831193 7.719693 22 C 7.234793 9.490184 4.871040 3.508658 8.321118 23 C 7.159146 9.373901 5.079619 2.595308 8.150780 24 C 6.359759 8.525825 4.247552 3.509390 7.349036 25 C 5.550434 7.734976 2.868469 4.832154 6.669658 26 C 3.994929 4.276666 4.420959 11.309316 4.591404 27 C 4.335476 4.331796 5.188049 11.483591 4.666948 28 C 5.397712 4.862262 6.539125 12.798249 5.478702 29 C 6.091514 5.321005 7.209251 13.882937 6.156661 30 C 5.855012 5.272317 6.682159 13.748321 6.099351 31 C 4.875182 4.768890 5.351398 12.526744 5.365504 32 H 2.099246 2.151315 6.390795 9.632750 1.080819 33 H 3.231604 2.148637 6.123366 12.218373 3.147732 34 H 3.263583 5.011576 1.927941 8.129936 4.385388 35 H 5.106353 6.101943 3.316544 10.930951 6.141939 36 H 6.952770 8.968098 3.347872 7.718474 8.260041 37 H 6.892621 9.098731 4.065745 5.634853 8.110376 38 H 8.053204 10.292519 5.827908 3.491082 9.109576 39 H 6.621138 8.673733 4.887699 3.492362 7.488081 40 H 5.162840 7.232275 2.525362 5.645727 6.252510 41 H 4.127774 4.409843 4.938402 10.682830 4.473100 42 H 7.027675 6.027948 8.283981 14.885516 6.964582 43 H 6.653972 5.950290 7.440819 14.657831 6.873004 44 H 3.262286 3.969337 4.037265 10.875523 4.124864 45 H 2.521357 4.195807 2.736929 9.113754 3.755217 46 H 5.644407 6.908407 3.002438 9.651989 6.641797 47 H 6.655792 7.875214 3.486600 10.576283 7.731740 48 H 6.075145 6.861178 4.184994 11.331920 6.939171 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345456 1.553561 0.000000 14 C 4.760676 2.549374 1.563858 0.000000 15 C 5.838833 3.921349 2.560202 1.535514 0.000000 16 C 5.442695 2.967953 2.521244 1.506466 2.487531 17 C 7.220326 4.774720 4.810341 3.917148 4.684105 18 C 6.667114 4.355011 4.256431 3.668954 4.359848 19 C 10.327623 8.891816 8.889474 8.909650 9.277440 20 C 7.370549 5.318433 5.261461 4.931493 5.495313 21 C 8.339249 6.338330 6.492127 6.137620 6.787290 22 C 9.209761 7.409946 7.554235 7.334116 7.902729 23 C 9.212888 7.603429 7.588084 7.528299 7.942817 24 C 8.345561 6.779619 6.570061 6.589339 6.879489 25 C 7.381632 5.594372 5.322442 5.229934 5.568385 26 C 3.218250 2.512376 1.526218 2.538081 3.003630 27 C 3.604318 3.567585 2.533093 3.629266 3.682433 28 C 4.236465 4.702374 3.806423 4.779018 4.685251 29 C 4.539993 5.064185 4.350954 5.133800 5.126507 30 C 4.234041 4.383320 3.849060 4.427636 4.659270 31 C 3.577101 3.107878 2.563006 3.125077 3.625368 32 H 3.131744 4.461319 5.201030 6.635854 7.615265 33 H 1.080481 2.855223 3.537828 4.813267 5.837729 34 H 4.371108 2.654316 1.924553 2.489231 3.077234 35 H 4.873949 2.750364 2.166516 1.092136 2.154569 36 H 8.144405 5.732752 5.869368 4.953829 5.684019 37 H 8.577682 6.487546 6.781238 6.303483 7.067212 38 H 10.037551 8.262291 8.510638 8.263545 8.883178 39 H 8.598862 7.242893 6.914824 7.064641 7.216617 40 H 6.848950 5.128773 4.619429 4.608419 4.789689 41 H 3.910019 3.807486 2.725253 3.871177 3.833228 42 H 5.363514 6.108749 5.433805 6.185483 6.094430 43 H 4.889583 5.066400 4.698336 5.102187 5.372341 44 H 2.734617 1.090390 2.190282 2.808448 4.227273 45 H 3.309236 1.090326 2.180527 2.761528 4.198281 46 H 6.021921 4.220152 2.781450 2.169406 1.092020 47 H 6.795407 4.715571 3.510935 2.171637 1.092362 48 H 5.800447 4.242459 2.824762 2.173957 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735006 6.613742 5.702314 0.000000 20 C 3.596566 2.537526 1.474692 4.227704 0.000000 21 C 4.716959 3.034815 2.503556 3.719627 1.400220 22 C 5.972934 4.411656 3.775477 2.453562 2.420870 23 C 6.316498 5.202777 4.266844 1.435478 2.792227 24 C 5.538434 4.939309 3.764783 2.453882 2.420967 25 C 4.155803 3.756610 2.486837 3.720232 1.399825 26 C 3.866632 6.243158 5.748858 10.259916 6.750091 27 C 4.882329 7.241224 6.555606 10.500002 7.365010 28 C 6.138014 8.535041 7.909638 11.835992 8.746555 29 C 6.585707 8.991332 8.551656 12.881160 9.539880 30 C 5.874074 8.213808 7.955393 12.695050 9.080205 31 C 4.527634 6.847967 6.598197 11.452094 7.747496 32 H 6.810116 8.017919 7.115280 8.890736 7.194301 33 H 5.698024 7.609702 7.193104 11.233239 8.048777 34 H 2.454476 4.196854 3.177054 7.072830 3.773561 35 H 2.120029 4.267151 4.329062 9.790261 5.699080 36 H 3.489786 1.079772 2.208710 6.611317 2.939976 37 H 4.822894 2.753583 2.729185 4.584794 2.161084 38 H 6.859610 5.077237 4.648684 2.675220 3.403700 39 H 6.179895 5.875673 4.633390 2.675751 3.403951 40 H 3.778472 4.022947 2.686425 4.593756 2.150867 41 H 4.904319 7.144039 6.284350 9.742334 6.906719 42 H 7.650921 10.059152 9.629519 13.899891 10.611811 43 H 6.517578 8.772651 8.654720 13.586568 9.854592 44 H 3.356904 5.096191 4.951618 9.788375 6.059752 45 H 2.578860 3.930249 3.508491 8.030205 4.422996 46 H 2.771843 4.806167 4.202775 8.590987 5.103267 47 H 2.697498 4.501154 4.416765 9.468436 5.611696 48 H 3.440344 5.716543 5.412664 10.250111 6.538726 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006312 9.043039 8.998971 7.905705 6.703376 27 C 8.679780 9.582254 9.339106 8.133361 7.057977 28 C 10.062980 10.965593 10.699722 9.473866 8.422856 29 C 10.818799 11.821092 11.682126 10.511766 9.379275 30 C 10.293915 11.396715 11.420315 10.344061 9.121998 31 C 8.937342 10.064544 10.148260 9.122596 7.868163 32 H 7.952097 8.385363 8.109682 7.361105 6.873195 33 H 9.046254 10.004229 10.065985 9.180750 8.133563 34 H 5.092803 5.979291 5.819176 4.710008 3.527851 35 H 6.793348 8.061475 8.385844 7.534771 6.162487 36 H 2.942575 4.261894 5.272322 5.281331 4.281175 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146911 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156911 1.083982 2.147664 40 H 3.395593 3.872652 3.390811 2.142504 1.083569 41 H 8.240195 9.027748 8.652654 7.394162 6.420605 42 H 11.896821 12.887981 12.721034 11.531043 10.420461 43 H 11.021264 12.176232 12.283216 11.253331 9.998540 44 H 6.997102 8.149438 8.469820 7.717771 6.493591 45 H 5.341379 6.428988 6.724707 6.024219 4.851303 46 H 6.461995 7.449133 7.319555 6.159842 4.928361 47 H 6.817023 7.974539 8.117433 7.144899 5.828568 48 H 7.844312 8.946477 8.938432 7.825034 6.542919 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380801 1.390395 0.000000 31 C 1.394872 2.378970 2.720554 2.394031 1.384297 32 H 5.561902 5.495479 6.274076 7.041889 7.094880 33 H 3.048139 3.539594 3.914439 3.897660 3.446100 34 H 3.196838 3.609070 4.993443 5.876962 5.635023 35 H 2.758248 4.039953 4.998496 5.055458 4.099251 36 H 7.296788 8.316401 9.605173 10.031072 9.209055 37 H 8.304758 9.118910 10.487691 11.129099 10.479893 38 H 10.014355 10.598374 11.982577 12.807928 12.337828 39 H 8.132919 8.176179 9.463694 10.594427 10.568322 40 H 5.898926 6.138743 7.481924 8.487282 8.321037 41 H 2.145984 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751997 3.992020 4.927446 4.986598 4.058081 45 H 3.461331 4.469249 5.690129 6.121474 5.430687 46 H 3.332368 3.678452 4.770902 5.476441 5.248631 47 H 4.010327 4.743107 5.666997 5.990327 5.425995 48 H 2.668834 3.205866 3.956869 4.271321 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402650 0.000000 33 H 2.984538 4.162573 0.000000 34 H 4.434893 5.021180 4.936266 0.000000 35 H 2.823615 7.125719 4.719614 3.491905 0.000000 36 H 7.845581 8.831678 8.538816 5.237017 5.212241 37 H 9.101206 8.409891 9.218392 5.623265 6.806141 38 H 10.991043 9.131685 10.836228 7.000008 8.928290 39 H 9.423272 7.409108 9.460419 4.996450 8.072338 40 H 7.125178 6.520649 7.560840 2.753186 5.623846 41 H 3.366997 5.156412 4.121530 3.169302 4.522481 42 H 3.386794 7.800737 4.659688 6.930348 6.062782 43 H 2.135572 7.887611 3.963357 6.556609 4.571929 44 H 2.820928 5.160792 2.697729 3.633221 2.563450 45 H 4.113562 4.604316 3.797372 2.539267 3.069952 46 H 4.259119 7.388531 6.178328 2.649094 3.061378 47 H 4.433049 8.585724 6.758472 3.890620 2.512759 48 H 3.077189 7.833858 5.640285 3.743953 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726917 2.457520 0.000000 39 H 6.291716 4.957230 4.303252 0.000000 40 H 4.747341 4.297982 4.956501 2.472230 0.000000 41 H 8.219776 8.790845 10.066181 7.334478 5.456654 42 H 11.095004 12.212173 13.879315 11.572960 9.508776 43 H 9.718826 11.123518 13.085561 11.530011 9.239135 44 H 5.986341 7.000415 8.945696 8.242431 6.075865 45 H 4.835823 5.446890 7.241056 6.598844 4.560837 46 H 5.817039 6.899471 8.476119 6.381112 4.040968 47 H 5.393126 7.007479 8.908428 7.555936 5.157733 48 H 6.714356 8.125952 9.937011 8.086152 5.700484 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474785 5.983520 4.537925 0.000000 45 H 4.538610 7.176629 6.087112 1.772037 0.000000 46 H 3.518025 6.436385 6.083107 4.762104 4.410768 47 H 4.911940 6.909858 6.006492 4.907679 4.852659 48 H 3.563795 5.172619 4.574447 4.424435 4.755958 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319501 0.0729768 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4898428240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473871541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000001 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3663 3513. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2954 903. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 0.000001506 0.000001707 2 9 0.000000086 0.000002162 0.000001121 3 9 -0.000001656 -0.000000416 -0.000000553 4 8 -0.000000531 0.000000718 -0.000001353 5 7 0.000002035 -0.000001857 -0.000000846 6 7 0.000000835 0.000000121 -0.000000082 7 7 0.000002160 -0.000001371 -0.000000644 8 7 0.000000147 0.000000116 0.000000550 9 7 -0.000000111 -0.000003402 -0.000001888 10 6 0.000002862 -0.000002395 -0.000000373 11 6 0.000000901 0.000000115 0.000000929 12 6 0.000001510 0.000000635 0.000000469 13 6 0.000000544 0.000000412 0.000000520 14 6 -0.000000810 0.000000743 0.000000248 15 6 -0.000001573 0.000001216 0.000000610 16 6 -0.000000558 0.000000822 0.000000677 17 6 0.000000254 0.000001366 0.000001225 18 6 -0.000000082 0.000000676 -0.000000297 19 6 0.000000623 -0.000002307 -0.000001228 20 6 -0.000000246 -0.000000273 -0.000000390 21 6 0.000000235 -0.000000199 -0.000000738 22 6 -0.000000099 -0.000000883 -0.000000186 23 6 -0.000000214 -0.000002084 -0.000001072 24 6 -0.000000510 -0.000001822 -0.000001935 25 6 -0.000001039 -0.000000472 -0.000000753 26 6 0.000000320 0.000000632 0.000000424 27 6 -0.000000956 0.000000246 -0.000000266 28 6 -0.000000928 -0.000000044 -0.000000313 29 6 -0.000000785 0.000000845 0.000000622 30 6 -0.000000372 0.000001453 0.000000377 31 6 -0.000000327 0.000001013 0.000000510 32 1 0.000002317 -0.000002380 -0.000000884 33 1 0.000001754 -0.000000074 0.000000494 34 1 -0.000000750 -0.000000857 0.000000142 35 1 -0.000000105 0.000001493 0.000001027 36 1 0.000000219 0.000001302 0.000000971 37 1 0.000001011 -0.000000083 0.000000237 38 1 0.000000883 -0.000001218 -0.000000565 39 1 -0.000001020 -0.000002211 -0.000001581 40 1 -0.000001062 -0.000001004 -0.000000813 41 1 -0.000001005 -0.000000615 -0.000000466 42 1 -0.000000900 0.000000843 0.000000303 43 1 -0.000000054 0.000001875 0.000001210 44 1 0.000001414 0.000000704 0.000000956 45 1 0.000001145 0.000000443 0.000000439 46 1 -0.000001949 0.000000824 0.000000009 47 1 -0.000002015 0.000001933 0.000000763 48 1 -0.000001877 0.000001751 0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000967 RMS 0.000000254 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -1.20D-10 DEPred=-1.26D-11 R= 9.53D+00 Trust test= 9.53D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00250 0.00342 0.00436 0.00444 Eigenvalues --- 0.00825 0.00865 0.01132 0.01278 0.01598 Eigenvalues --- 0.01786 0.01813 0.01852 0.01982 0.02082 Eigenvalues --- 0.02098 0.02132 0.02157 0.02173 0.02189 Eigenvalues --- 0.02207 0.02215 0.02226 0.02244 0.02260 Eigenvalues --- 0.02274 0.02292 0.02319 0.02368 0.02459 Eigenvalues --- 0.02638 0.03102 0.03665 0.04057 0.04496 Eigenvalues --- 0.04885 0.05079 0.05437 0.05503 0.05552 Eigenvalues --- 0.05633 0.05883 0.06195 0.06840 0.06954 Eigenvalues --- 0.08036 0.08430 0.08919 0.09198 0.11195 Eigenvalues --- 0.13457 0.14546 0.15089 0.15381 0.15551 Eigenvalues --- 0.15812 0.15852 0.15977 0.15993 0.16013 Eigenvalues --- 0.16015 0.16037 0.16085 0.16907 0.18745 Eigenvalues --- 0.19697 0.19932 0.20327 0.21232 0.21905 Eigenvalues --- 0.22183 0.22475 0.23043 0.23338 0.23552 Eigenvalues --- 0.23975 0.24307 0.24589 0.24668 0.24867 Eigenvalues --- 0.25094 0.25544 0.25634 0.26020 0.26444 Eigenvalues --- 0.27726 0.29103 0.29664 0.30229 0.31551 Eigenvalues --- 0.32081 0.32837 0.33526 0.34159 0.34348 Eigenvalues --- 0.34589 0.34748 0.34826 0.35169 0.35379 Eigenvalues --- 0.35453 0.35506 0.35562 0.35571 0.35640 Eigenvalues --- 0.35657 0.35861 0.36049 0.36268 0.37022 Eigenvalues --- 0.37672 0.38632 0.40310 0.40985 0.42063 Eigenvalues --- 0.42922 0.43142 0.43968 0.45440 0.45687 Eigenvalues --- 0.46140 0.47077 0.47134 0.47363 0.48116 Eigenvalues --- 0.48366 0.48983 0.49857 0.50693 0.51133 Eigenvalues --- 0.52509 0.53355 0.53797 0.56181 0.59575 Eigenvalues --- 0.64159 0.67158 1.26793 Eigenvalue 1 is 2.90D-08 Eigenvector: D16 D15 D14 D13 D63 1 0.40201 0.38878 0.37608 0.23036 0.21410 D67 D65 D9 D19 D18 1 0.20068 0.20064 -0.18496 0.16714 0.15391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-3.31863282D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07219 0.18382 0.72766 -0.00035 0.01667 Iteration 1 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01466 D70 3.13768 0.00000 0.00001 0.00000 0.00000 3.13768 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83204 0.00000 0.00000 0.00000 0.00001 2.83204 D74 -0.30739 0.00000 0.00000 0.00000 0.00001 -0.30739 D75 -0.32079 0.00000 0.00000 0.00001 0.00001 -0.32079 D76 2.82296 0.00000 0.00000 0.00001 0.00000 2.82297 D77 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11167 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13609 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00300 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02231 0.00000 0.00001 0.00000 0.00001 -0.02230 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.653699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927241 6.676611 2 9 0 -2.008220 10.811963 2.835797 3 9 0 2.410641 9.471201 -0.001272 4 8 0 1.072971 8.393574 4.469779 5 7 0 1.117564 11.168653 5.085051 6 7 0 2.150460 10.905431 5.917303 7 7 0 2.702081 12.547901 4.464180 8 7 0 -0.511189 7.358217 6.486003 9 7 0 3.789609 4.282775 11.979360 10 6 0 3.071526 11.757057 5.506370 11 6 0 1.466679 12.143154 4.227426 12 6 0 -0.104990 10.395903 5.144849 13 6 0 -0.064653 9.168947 4.192745 14 6 0 -1.365127 8.318996 4.371652 15 6 0 -1.373255 7.103718 3.433124 16 6 0 -1.499129 7.858964 5.799887 17 6 0 -2.209191 7.235599 8.040150 18 6 0 -0.890801 7.007279 7.765121 19 6 0 2.997897 4.745127 11.268987 20 6 0 0.109869 6.429482 8.681376 21 6 0 -0.108315 6.399052 10.064158 22 6 0 0.832873 5.844380 10.916445 23 6 0 2.017664 5.317002 10.389954 24 6 0 2.251531 5.349775 9.010917 25 6 0 1.300906 5.903270 8.167526 26 6 0 0.061707 9.652645 2.750728 27 6 0 1.187191 9.326284 1.996228 28 6 0 1.312091 9.800866 0.700739 29 6 0 0.351364 10.601343 0.105451 30 6 0 -0.777133 10.933130 0.846806 31 6 0 -0.900393 10.457878 2.141110 32 1 0 4.041873 11.814050 5.978968 33 1 0 0.798873 12.522199 3.467295 34 1 0 0.906308 7.948038 5.319917 35 1 0 -2.219948 8.956330 4.135335 36 1 0 -2.757673 7.021913 8.945365 37 1 0 -1.011560 6.826216 10.485616 38 1 0 0.658280 5.826278 11.986004 39 1 0 3.170408 4.941428 8.606029 40 1 0 1.475856 5.925026 7.098396 41 1 0 1.960863 8.706605 2.429081 42 1 0 0.483672 10.955189 -0.909697 43 1 0 -1.560762 11.556283 0.432869 44 1 0 -0.945937 11.045302 4.899823 45 1 0 -0.211061 10.061040 6.177044 46 1 0 -0.493684 6.482372 3.614207 47 1 0 -2.269518 6.501846 3.599610 48 1 0 -1.364705 7.426086 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649588 4.244083 4.789670 0.000000 5 N 5.471336 3.867414 5.515801 2.842818 0.000000 6 N 5.991665 5.176778 6.095427 3.092852 1.352332 7 N 7.660148 5.277503 5.430588 4.462339 2.190548 8 N 2.553210 5.243422 7.422030 2.765264 4.374349 9 N 9.348976 12.643175 13.128475 8.981792 10.103794 10 C 7.267317 5.816268 5.999669 4.047439 2.083674 11 C 6.607575 3.972861 5.090411 3.777975 1.344267 12 C 4.096396 3.021111 5.802244 2.419222 1.447535 13 C 4.035579 2.884140 4.879367 1.404329 2.488508 14 C 2.848836 2.997884 5.891220 2.441212 3.846198 15 C 3.717737 3.809339 5.631866 2.953372 5.045467 16 C 1.733373 4.214880 7.179071 2.944604 4.279266 17 C 1.718070 6.317916 9.539666 4.986084 5.938756 18 C 2.539664 6.326332 8.791319 4.078908 5.341661 19 C 8.191770 11.531973 12.235170 7.952719 9.112541 20 C 3.986148 7.606789 9.483353 4.745816 6.033966 21 C 4.704414 8.679437 10.821096 6.055627 7.003098 22 C 6.078720 9.901796 11.612051 6.936536 7.901525 23 C 6.760750 10.171904 11.197740 6.738413 7.949466 24 C 6.292543 9.279714 9.911156 5.592463 7.110391 25 C 4.975523 7.966989 8.982811 4.463955 6.104058 26 C 5.264982 2.373995 3.622695 2.358613 2.976940 27 C 6.429328 3.622536 2.346878 2.646026 3.597220 28 C 7.599621 4.074954 1.344735 4.030299 4.596832 29 C 7.843144 3.614801 2.351432 4.943918 5.070041 30 C 6.923258 2.342293 3.608099 4.795640 4.648447 31 C 5.599409 1.354713 4.065252 3.684864 3.639250 32 H 8.067320 6.891104 6.626698 4.774064 3.125253 33 H 6.766882 3.347158 4.892580 4.257423 2.133256 34 H 4.128520 4.781986 5.735686 0.974173 3.236070 35 H 2.848601 2.275303 6.230487 3.357360 4.115255 36 H 2.454013 7.228623 10.618511 6.048649 6.864032 37 H 4.432423 8.683274 11.343818 6.556841 7.249554 38 H 6.777508 10.756095 12.651127 7.953402 8.739283 39 H 7.115038 9.725068 9.756111 5.781445 7.442431 40 H 4.914907 7.361433 7.990898 3.628453 5.628282 41 H 6.571791 4.511271 2.587184 2.247396 3.718469 42 H 8.877326 4.500974 2.596280 5.987313 6.031947 43 H 7.362419 2.555052 4.506449 5.765061 5.382052 44 H 4.131493 2.333044 6.145335 3.360446 2.075467 45 H 3.541349 3.867505 6.737419 2.709970 2.045605 46 H 4.208552 4.652430 5.517236 2.615168 5.169210 47 H 3.467410 4.385065 6.609638 3.938028 5.954658 48 H 4.613145 3.475259 4.914437 3.347493 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471076 6.430062 0.000000 9 N 9.126605 11.223768 7.624446 0.000000 10 C 1.320036 1.359443 5.757197 9.913634 0.000000 11 C 2.203451 1.321397 5.648784 11.281580 2.088133 12 C 2.437901 3.601952 3.345329 9.962368 3.474722 13 C 3.300940 4.375595 2.955870 9.968018 4.273119 14 C 4.630123 5.868082 2.474427 10.036912 5.726408 15 C 5.748107 6.878268 3.182452 10.375502 6.760769 16 C 4.755444 6.435869 1.302892 8.885142 6.014330 17 C 6.081176 8.070235 2.305129 7.760293 7.399297 18 C 5.278190 7.382649 1.379639 6.862141 6.585012 19 C 8.204147 10.357422 6.482196 1.159830 9.076362 20 C 5.642538 7.870156 2.463316 5.387535 6.872782 21 C 6.527321 8.778748 3.726325 4.831195 7.719652 22 C 7.234756 9.490145 4.871039 3.508659 8.321072 23 C 7.159105 9.373854 5.079615 2.595309 8.150726 24 C 6.359716 8.525775 4.247546 3.509391 7.348980 25 C 5.550393 7.734933 2.868462 4.832155 6.669608 26 C 3.994941 4.276681 4.420960 11.309306 4.591418 27 C 4.335484 4.331801 5.188050 11.483575 4.666956 28 C 5.397727 4.862280 6.539125 12.798231 5.478721 29 C 6.091538 5.321042 7.209252 13.882923 6.156695 30 C 5.855041 5.272363 6.682161 13.748313 6.099391 31 C 4.875207 4.768928 5.351400 12.526739 5.365537 32 H 2.099246 2.151316 6.390767 9.632676 1.080819 33 H 3.231604 2.148637 6.123362 12.218341 3.147733 34 H 3.263580 5.011569 1.927938 8.129930 4.385380 35 H 5.106356 6.101958 3.316545 10.930948 6.141947 36 H 6.952743 8.968080 3.347873 7.718478 8.260014 37 H 6.892594 9.098708 4.065747 5.634855 8.110343 38 H 8.053169 10.292482 5.827907 3.491084 9.109531 39 H 6.621093 8.673677 4.887692 3.492362 7.488021 40 H 5.162800 7.232233 2.525353 5.645729 6.252463 41 H 4.127769 4.409829 4.938401 10.682809 4.473091 42 H 7.027702 6.027987 8.283981 14.885500 6.964618 43 H 6.654005 5.950345 7.440820 14.657825 6.873050 44 H 3.262285 3.969335 4.037273 10.875524 4.124864 45 H 2.521357 4.195804 2.736930 9.113758 3.755217 46 H 5.644395 6.908402 3.002436 9.651974 6.641785 47 H 6.655784 7.875218 3.486597 10.576271 7.731735 48 H 6.075143 6.861187 4.184990 11.331906 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345459 1.553560 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838841 3.921349 2.560202 1.535514 0.000000 16 C 5.442696 2.967955 2.521246 1.506467 2.487531 17 C 7.220317 4.774719 4.810342 3.917150 4.684108 18 C 6.667099 4.355008 4.256429 3.668953 4.359846 19 C 10.327585 8.891808 8.889465 8.909644 9.277429 20 C 7.370526 5.318429 5.261457 4.931490 5.495307 21 C 8.339230 6.338330 6.492126 6.137620 6.787285 22 C 9.209736 7.409944 7.554233 7.334115 7.902723 23 C 9.212855 7.603422 7.588078 7.528293 7.942806 24 C 8.345525 6.779608 6.570050 6.589330 6.879474 25 C 7.381601 5.594361 5.322432 5.229926 5.568373 26 C 3.218263 2.512376 1.526219 2.538084 3.003633 27 C 3.604319 3.567581 2.533093 3.629270 3.682439 28 C 4.236476 4.702372 3.806423 4.779021 4.685255 29 C 4.540021 5.064188 4.350955 5.133802 5.126509 30 C 4.234081 4.383328 3.849062 4.427637 4.659270 31 C 3.577136 3.107886 2.563009 3.125078 3.625367 32 H 3.131745 4.461319 5.201031 6.635851 7.615259 33 H 1.080481 2.855222 3.537832 4.813281 5.837743 34 H 4.371104 2.654320 1.924552 2.489224 3.077219 35 H 4.873967 2.750370 2.166518 1.092135 2.154568 36 H 8.144397 5.732752 5.869370 4.953832 5.684022 37 H 8.577671 6.487551 6.781241 6.303487 7.067211 38 H 10.037528 8.262291 8.510637 8.263545 8.883172 39 H 8.598820 7.242879 6.914811 7.064629 7.216600 40 H 6.848917 5.128758 4.619415 4.608406 4.789673 41 H 3.910004 3.807476 2.725250 3.871180 3.833235 42 H 5.363544 6.108753 5.433806 6.185485 6.094432 43 H 4.889630 5.066410 4.698339 5.102187 5.372339 44 H 2.734615 1.090390 2.190281 2.808457 4.227280 45 H 3.309233 1.090326 2.180529 2.761526 4.198279 46 H 6.021920 4.220151 2.781449 2.169406 1.092020 47 H 6.795416 4.715572 3.510935 2.171636 1.092362 48 H 5.800458 4.242458 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435478 2.792227 24 C 5.538428 4.939308 3.764782 2.453883 2.420967 25 C 4.155797 3.756608 2.486834 3.720233 1.399825 26 C 3.866636 6.243161 5.748858 10.259907 6.750088 27 C 4.882332 7.241227 6.555605 10.499987 7.365005 28 C 6.138017 8.535043 7.909636 11.835975 8.746550 29 C 6.585710 8.991336 8.551655 12.881147 9.539876 30 C 5.874078 8.213812 7.955394 12.695042 9.080204 31 C 4.527637 6.847971 6.598199 11.452089 7.747496 32 H 6.810101 8.017885 7.115241 8.890662 7.194251 33 H 5.698031 7.609703 7.193097 11.233208 8.048762 34 H 2.454472 4.196853 3.177051 7.072823 3.773558 35 H 2.120031 4.267155 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208710 6.611321 2.939976 37 H 4.822897 2.753583 2.729186 4.584796 2.161083 38 H 6.859611 5.077238 4.648685 2.675221 3.403700 39 H 6.179888 5.875672 4.633388 2.675751 3.403951 40 H 3.778462 4.022944 2.686422 4.593757 2.150866 41 H 4.904322 7.144039 6.284347 9.742315 6.906712 42 H 7.650924 10.059156 9.629519 13.899876 10.611807 43 H 6.517581 8.772656 8.654721 13.586562 9.854591 44 H 3.356917 5.096204 4.951626 9.788375 6.059758 45 H 2.578858 3.930242 3.508488 8.030208 4.422996 46 H 2.771845 4.806171 4.202775 8.590973 5.103261 47 H 2.697497 4.501158 4.416764 9.468425 5.611690 48 H 3.440342 5.716545 5.412661 10.250098 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399660 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006312 9.043036 8.998964 7.905693 6.703367 27 C 8.679776 9.582248 9.339094 8.133345 7.057966 28 C 10.062977 10.965586 10.699709 9.473849 8.422843 29 C 10.818798 11.821089 11.682116 10.511752 9.379263 30 C 10.293918 11.396715 11.420309 10.344050 9.121989 31 C 8.937345 10.064546 10.148256 9.122587 7.868155 32 H 7.952046 8.385304 8.109616 7.361039 6.873137 33 H 9.046243 10.004212 10.065959 9.180720 8.133537 34 H 5.092803 5.979289 5.819170 4.709998 3.527841 35 H 6.793350 8.061477 8.385841 7.534764 6.162480 36 H 2.942575 4.261896 5.272324 5.281332 4.281175 37 H 1.084410 2.133436 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240188 9.027738 8.652638 7.394144 6.420591 42 H 11.896820 12.887977 12.721023 11.531027 10.420448 43 H 11.021268 12.176235 12.283213 11.253321 9.998531 44 H 6.997114 8.149448 8.469823 7.717767 6.493588 45 H 5.341382 6.428993 6.724710 6.024219 4.851301 46 H 6.461990 7.449125 7.319543 6.159826 4.928349 47 H 6.817019 7.974532 8.117423 7.144886 5.828557 48 H 7.844306 8.946470 8.938420 7.825019 6.542907 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561917 5.495490 6.274099 7.041926 7.094922 33 H 3.048150 3.539590 3.914445 3.897686 3.446142 34 H 3.196837 3.609067 4.993439 5.876959 5.635021 35 H 2.758249 4.039956 4.998498 5.055460 4.099252 36 H 7.296792 8.316404 9.605176 10.031077 9.209061 37 H 8.304763 9.118912 10.487693 11.129104 10.479902 38 H 10.014355 10.598369 11.982572 12.807927 12.337831 39 H 8.132904 8.176159 9.463672 10.594407 10.568307 40 H 5.898913 6.138730 7.481909 8.487267 8.321024 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751990 3.992008 4.927435 4.986592 4.058081 45 H 3.461333 4.469250 5.690131 6.121478 5.430692 46 H 3.332370 3.678456 4.770904 5.476440 5.248628 47 H 4.010330 4.743113 5.667002 5.990329 5.425995 48 H 2.668834 3.205872 3.956874 4.271322 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402683 0.000000 33 H 2.984576 4.162574 0.000000 34 H 4.434893 5.021171 4.936263 0.000000 35 H 2.823616 7.125725 4.719637 3.491900 0.000000 36 H 7.845587 8.831643 8.538818 5.237016 5.212246 37 H 9.101215 8.409848 9.218390 5.623268 6.806148 38 H 10.991048 9.131627 10.836214 7.000007 8.928294 39 H 9.423259 7.409038 9.460383 4.996437 8.072328 40 H 7.125166 6.520596 7.560813 2.753171 5.623834 41 H 3.366997 5.156406 4.121513 3.169297 4.522482 42 H 3.386794 7.800779 4.659714 6.930344 6.062784 43 H 2.135572 7.887659 3.963409 6.556608 4.571929 44 H 2.820929 5.160792 2.697725 3.633227 2.563465 45 H 4.113566 4.604316 3.797368 2.539283 3.069950 46 H 4.259117 7.388516 6.178333 2.649076 3.061377 47 H 4.433048 8.585716 6.758489 3.890605 2.512757 48 H 3.077184 7.833859 5.640301 3.743938 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726919 2.457521 0.000000 39 H 6.291717 4.957230 4.303252 0.000000 40 H 4.747339 4.297981 4.956500 2.472231 0.000000 41 H 8.219776 8.790843 10.066171 7.334456 5.456640 42 H 11.095009 12.212178 13.879313 11.572939 9.508760 43 H 9.718832 11.123528 13.085566 11.529996 9.239121 44 H 5.986355 7.000434 8.945708 8.242423 6.075857 45 H 4.835817 5.446896 7.241062 6.598843 4.560833 46 H 5.817043 6.899469 8.476111 6.381094 4.040952 47 H 5.393131 7.007478 8.908423 7.555920 5.157718 48 H 6.714359 8.125950 9.937005 8.086134 5.700468 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474769 5.983514 4.537928 0.000000 45 H 4.538610 7.176633 6.087117 1.772035 0.000000 46 H 3.518031 6.436383 6.083103 4.762109 4.410768 47 H 4.911947 6.909860 6.006490 4.907689 4.852657 48 H 3.563803 5.172620 4.574441 4.424436 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 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 3126.4898689329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474132998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3675 3514. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3668 3667. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000398 0.000001795 0.000001246 2 9 0.000000388 0.000001926 0.000001238 3 9 -0.000001792 -0.000000387 -0.000000534 4 8 -0.000000760 -0.000000304 -0.000000078 5 7 0.000001367 -0.000000477 0.000000340 6 7 0.000001521 -0.000001283 -0.000000535 7 7 0.000002112 -0.000001448 -0.000000350 8 7 -0.000000102 0.000000327 -0.000000191 9 7 -0.000000328 -0.000002921 -0.000002133 10 6 0.000001928 -0.000001565 -0.000000631 11 6 0.000002111 -0.000000274 0.000000201 12 6 0.000001081 0.000000383 0.000000439 13 6 0.000000223 0.000000179 0.000000146 14 6 -0.000000536 0.000001004 0.000000938 15 6 -0.000001459 0.000001259 0.000000414 16 6 -0.000000574 0.000001307 0.000000484 17 6 0.000000173 0.000001196 0.000000757 18 6 -0.000000220 0.000000370 0.000000559 19 6 0.000000234 -0.000002880 -0.000001269 20 6 0.000000044 -0.000000423 -0.000000267 21 6 0.000000608 -0.000000531 -0.000000034 22 6 0.000000183 -0.000000898 -0.000000786 23 6 -0.000000095 -0.000001692 -0.000001310 24 6 -0.000000673 -0.000001649 -0.000001344 25 6 -0.000000565 -0.000000999 -0.000000601 26 6 -0.000000460 0.000000717 0.000000421 27 6 -0.000000890 -0.000000065 -0.000000016 28 6 -0.000000693 -0.000000026 -0.000000541 29 6 -0.000000783 0.000000882 0.000000439 30 6 -0.000000350 0.000001404 0.000000827 31 6 0.000000055 0.000001203 0.000000778 32 1 0.000002195 -0.000002328 -0.000000930 33 1 0.000001597 -0.000000049 0.000000362 34 1 -0.000000206 -0.000000233 -0.000000446 35 1 -0.000000291 0.000001746 0.000001095 36 1 0.000000314 0.000001405 0.000000892 37 1 0.000000837 0.000000112 0.000000334 38 1 0.000000788 -0.000001174 -0.000000469 39 1 -0.000000975 -0.000002260 -0.000001681 40 1 -0.000000909 -0.000000973 -0.000000904 41 1 -0.000001063 -0.000000579 -0.000000635 42 1 -0.000000948 0.000000865 0.000000269 43 1 -0.000000028 0.000001947 0.000001122 44 1 0.000001264 0.000001022 0.000000831 45 1 0.000001305 0.000000109 0.000000453 46 1 -0.000002150 0.000000906 0.000000000 47 1 -0.000002009 0.000001851 0.000000715 48 1 -0.000001869 0.000001501 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002921 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000083 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= 6.41D-11 DEPred=-5.65D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00197 0.00292 0.00395 0.00513 Eigenvalues --- 0.00731 0.01062 0.01291 0.01419 0.01663 Eigenvalues --- 0.01732 0.01831 0.01924 0.01966 0.02030 Eigenvalues --- 0.02082 0.02143 0.02161 0.02174 0.02184 Eigenvalues --- 0.02206 0.02216 0.02237 0.02244 0.02261 Eigenvalues --- 0.02266 0.02285 0.02299 0.02371 0.02405 Eigenvalues --- 0.02608 0.02958 0.03878 0.04091 0.04604 Eigenvalues --- 0.04919 0.05312 0.05400 0.05528 0.05630 Eigenvalues --- 0.05970 0.06223 0.06587 0.07213 0.07288 Eigenvalues --- 0.07956 0.08279 0.08582 0.09071 0.11907 Eigenvalues --- 0.13396 0.14150 0.14924 0.14966 0.15455 Eigenvalues --- 0.15595 0.15683 0.15876 0.15977 0.16001 Eigenvalues --- 0.16018 0.16037 0.16050 0.16242 0.18298 Eigenvalues --- 0.18578 0.19463 0.20258 0.21415 0.21763 Eigenvalues --- 0.22272 0.22561 0.23004 0.23169 0.23437 Eigenvalues --- 0.23729 0.24200 0.24534 0.24783 0.24929 Eigenvalues --- 0.25126 0.25511 0.25680 0.25878 0.26887 Eigenvalues --- 0.27589 0.28533 0.29059 0.30125 0.31185 Eigenvalues --- 0.32322 0.33229 0.33947 0.34210 0.34339 Eigenvalues --- 0.34552 0.34635 0.34769 0.35129 0.35369 Eigenvalues --- 0.35442 0.35506 0.35523 0.35568 0.35595 Eigenvalues --- 0.35674 0.35840 0.36074 0.36261 0.37688 Eigenvalues --- 0.39015 0.39654 0.40319 0.41322 0.42161 Eigenvalues --- 0.43052 0.43675 0.44203 0.45498 0.45665 Eigenvalues --- 0.46213 0.47012 0.47125 0.47632 0.47827 Eigenvalues --- 0.48215 0.48818 0.49622 0.50667 0.52689 Eigenvalues --- 0.53135 0.53313 0.55007 0.58613 0.60506 Eigenvalues --- 0.64122 0.66973 1.27693 Eigenvalue 1 is 2.24D-08 Eigenvector: D66 D65 D68 D67 D64 1 -0.26934 -0.25828 -0.24286 -0.23180 -0.22700 D52 D63 D16 D7 D50 1 0.21769 -0.21594 0.19398 0.19169 0.18406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-3.60683411D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29151 0.08532 -0.11766 0.74045 0.00038 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95775 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 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0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.752862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927243 6.676613 2 9 0 -2.008215 10.811973 2.835798 3 9 0 2.410639 9.471187 -0.001269 4 8 0 1.072969 8.393577 4.469783 5 7 0 1.117558 11.168656 5.085052 6 7 0 2.150458 10.905431 5.917299 7 7 0 2.702077 12.547897 4.464172 8 7 0 -0.511192 7.358214 6.486003 9 7 0 3.789613 4.282775 11.979358 10 6 0 3.071524 11.757054 5.506361 11 6 0 1.466674 12.143156 4.227424 12 6 0 -0.104996 10.395905 5.144852 13 6 0 -0.064656 9.168949 4.192748 14 6 0 -1.365128 8.318995 4.371652 15 6 0 -1.373249 7.103719 3.433122 16 6 0 -1.499131 7.858963 5.799887 17 6 0 -2.209193 7.235600 8.040151 18 6 0 -0.890803 7.007278 7.765122 19 6 0 2.997901 4.745128 11.268986 20 6 0 0.109868 6.429481 8.681376 21 6 0 -0.108316 6.399049 10.064158 22 6 0 0.832874 5.844378 10.916445 23 6 0 2.017666 5.317002 10.389953 24 6 0 2.251533 5.349777 9.010915 25 6 0 1.300906 5.903272 8.167526 26 6 0 0.061707 9.652647 2.750732 27 6 0 1.187189 9.326280 1.996231 28 6 0 1.312091 9.800860 0.700742 29 6 0 0.351369 10.601342 0.105453 30 6 0 -0.777127 10.933136 0.846809 31 6 0 -0.900389 10.457884 2.141112 32 1 0 4.041874 11.814044 5.978954 33 1 0 0.798865 12.522201 3.467295 34 1 0 0.906304 7.948041 5.319919 35 1 0 -2.219951 8.956327 4.135333 36 1 0 -2.757675 7.021913 8.945366 37 1 0 -1.011562 6.826209 10.485617 38 1 0 0.658281 5.826275 11.986004 39 1 0 3.170409 4.941431 8.606027 40 1 0 1.475856 5.925028 7.098395 41 1 0 1.960857 8.706596 2.429084 42 1 0 0.483679 10.955187 -0.909695 43 1 0 -1.560752 11.556293 0.432872 44 1 0 -0.945944 11.045303 4.899828 45 1 0 -0.211065 10.061043 6.177048 46 1 0 -0.493676 6.482376 3.614206 47 1 0 -2.269510 6.501844 3.599606 48 1 0 -1.364699 7.426089 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903374 0.000000 3 F 8.727877 5.419680 0.000000 4 O 4.649585 4.244083 4.789668 0.000000 5 N 5.471332 3.867405 5.515806 2.842817 0.000000 6 N 5.991663 5.176770 6.095425 3.092846 1.352333 7 N 7.660144 5.277489 5.430584 4.462331 2.190547 8 N 2.553208 5.243427 7.422025 2.765263 4.374352 9 N 9.348978 12.643177 13.128466 8.981791 10.103796 10 C 7.267315 5.816256 5.999662 4.047431 2.083674 11 C 6.607572 3.972848 5.090416 3.777973 1.344268 12 C 4.096391 3.021107 5.802249 2.419222 1.447536 13 C 4.035576 2.884140 4.879367 1.404329 2.488506 14 C 2.848836 2.997891 5.891215 2.441211 3.846198 15 C 3.717742 3.809348 5.631853 2.953368 5.045464 16 C 1.733372 4.214885 7.179066 2.944603 4.279266 17 C 1.718070 6.317921 9.539661 4.986083 5.938755 18 C 2.539664 6.326338 8.791314 4.078907 5.341663 19 C 8.191772 11.531976 12.235161 7.952717 9.112544 20 C 3.986148 7.606793 9.483347 4.745814 6.033968 21 C 4.704414 8.679442 10.821091 6.055626 7.003101 22 C 6.078721 9.901800 11.612044 6.936534 7.901527 23 C 6.760752 10.171907 11.197732 6.738411 7.949467 24 C 6.292543 9.279715 9.911146 5.592460 7.110391 25 C 4.975523 7.966991 8.982803 4.463953 6.104059 26 C 5.264981 2.373994 3.622695 2.358611 2.976937 27 C 6.429324 3.622536 2.346878 2.646024 3.597223 28 C 7.599618 4.074954 1.344735 4.030298 4.596834 29 C 7.843144 3.614801 2.351432 4.943916 5.070038 30 C 6.923260 2.342293 3.608099 4.795639 4.648440 31 C 5.599411 1.354713 4.065252 3.684863 3.639243 32 H 8.067318 6.891092 6.626687 4.774053 3.125253 33 H 6.766878 3.347143 4.892591 4.257423 2.133257 34 H 4.128515 4.781986 5.735682 0.974172 3.236071 35 H 2.848601 2.275313 6.230483 3.357359 4.115256 36 H 2.454013 7.228628 10.618507 6.048647 6.864032 37 H 4.432425 8.683281 11.343816 6.556841 7.249559 38 H 6.777509 10.756099 12.651121 7.953401 8.739286 39 H 7.115038 9.725068 9.756100 5.781442 7.442432 40 H 4.914907 7.361435 7.990889 3.628451 5.628283 41 H 6.571784 4.511271 2.587184 2.247394 3.718475 42 H 8.877327 4.500973 2.596280 5.987311 6.031944 43 H 7.362424 2.555052 4.506450 5.765059 5.382043 44 H 4.131487 2.333041 6.145343 3.360446 2.075467 45 H 3.541346 3.867505 6.737423 2.709970 2.045606 46 H 4.208559 4.652436 5.517219 2.615163 5.169206 47 H 3.467419 4.385076 6.609622 3.938024 5.954655 48 H 4.613150 3.475267 4.914422 3.347490 5.237769 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471079 6.430063 0.000000 9 N 9.126607 11.223769 7.624447 0.000000 10 C 1.320036 1.359442 5.757199 9.913636 0.000000 11 C 2.203452 1.321396 5.648787 11.281583 2.088134 12 C 2.437901 3.601952 3.345332 9.962369 3.474723 13 C 3.300935 4.375588 2.955870 9.968018 4.273113 14 C 4.630121 5.868077 2.474426 10.036913 5.726404 15 C 5.748101 6.878257 3.182450 10.375501 6.760759 16 C 4.755444 6.435867 1.302892 8.885144 6.014329 17 C 6.081177 8.070235 2.305129 7.760296 7.399298 18 C 5.278192 7.382650 1.379640 6.862142 6.585014 19 C 8.204148 10.357423 6.482197 1.159830 9.076363 20 C 5.642540 7.870157 2.463316 5.387537 6.872784 21 C 6.527326 8.778752 3.726326 4.831196 7.719658 22 C 7.234759 9.490148 4.871040 3.508660 8.321075 23 C 7.159106 9.373854 5.079616 2.595309 8.150727 24 C 6.359715 8.525773 4.247546 3.509392 7.348978 25 C 5.550392 7.734931 2.868462 4.832157 6.669606 26 C 3.994934 4.276670 4.420960 11.309304 4.591408 27 C 4.335480 4.331794 5.188047 11.483570 4.666947 28 C 5.397723 4.862271 6.539122 12.798225 5.478712 29 C 6.091530 5.321027 7.209251 13.882918 6.156681 30 C 5.855031 5.272346 6.682162 13.748311 6.099376 31 C 4.875198 4.768912 5.351402 12.526738 5.365523 32 H 2.099246 2.151316 6.390768 9.632678 1.080819 33 H 3.231605 2.148637 6.123365 12.218344 3.147733 34 H 3.263578 5.011565 1.927937 8.129930 4.385376 35 H 5.106357 6.101956 3.316545 10.930950 6.141946 36 H 6.952745 8.968082 3.347873 7.718482 8.260017 37 H 6.892601 9.098716 4.065749 5.634855 8.110352 38 H 8.053173 10.292486 5.827909 3.491085 9.109536 39 H 6.621091 8.673674 4.887691 3.492364 7.488018 40 H 5.162799 7.232229 2.525353 5.645729 6.252460 41 H 4.127768 4.409828 4.938395 10.682803 4.473088 42 H 7.027693 6.027973 8.283980 14.885495 6.964604 43 H 6.653994 5.950325 7.440822 14.657824 6.873033 44 H 3.262287 3.969338 4.037275 10.875525 4.124867 45 H 2.521359 4.195806 2.736935 9.113759 3.755218 46 H 5.644387 6.908388 3.002435 9.651973 6.641772 47 H 6.655780 7.875209 3.486594 10.576270 7.731727 48 H 6.075136 6.861174 4.184989 11.331905 6.939160 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345456 1.553561 0.000000 14 C 4.760683 2.549378 1.563860 0.000000 15 C 5.838835 3.921349 2.560200 1.535513 0.000000 16 C 5.442696 2.967955 2.521245 1.506466 2.487532 17 C 7.220317 4.774717 4.810341 3.917151 4.684112 18 C 6.667101 4.355008 4.256430 3.668954 4.359848 19 C 10.327588 8.891809 8.889465 8.909644 9.277428 20 C 7.370529 5.318429 5.261457 4.931491 5.495308 21 C 8.339234 6.338331 6.492126 6.137621 6.787286 22 C 9.209739 7.409944 7.554232 7.334115 7.902723 23 C 9.212857 7.603422 7.588077 7.528293 7.942806 24 C 8.345525 6.779608 6.570049 6.589329 6.879472 25 C 7.381601 5.594360 5.322430 5.229925 5.568371 26 C 3.218258 2.512377 1.526219 2.538084 3.003630 27 C 3.604320 3.567584 2.533092 3.629266 3.682428 28 C 4.236477 4.702376 3.806423 4.779018 4.685245 29 C 4.540015 5.064190 4.350955 5.133802 5.126505 30 C 4.234069 4.383327 3.849062 4.427640 4.659271 31 C 3.577125 3.107885 2.563009 3.125082 3.625370 32 H 3.131745 4.461319 5.201023 6.635846 7.615246 33 H 1.080481 2.855223 3.537831 4.813280 5.837739 34 H 4.371104 2.654320 1.924551 2.489221 3.077214 35 H 4.873967 2.750372 2.166518 1.092135 2.154567 36 H 8.144398 5.732751 5.869369 4.953833 5.684026 37 H 8.577678 6.487554 6.781243 6.303490 7.067214 38 H 10.037532 8.262292 8.510637 8.263546 8.883173 39 H 8.598820 7.242879 6.914809 7.064628 7.216596 40 H 6.848917 5.128758 4.619414 4.608405 4.789670 41 H 3.910011 3.807481 2.725250 3.871174 3.833219 42 H 5.363537 6.108754 5.433806 6.185485 6.094428 43 H 4.889615 5.066408 4.698339 5.102192 5.372344 44 H 2.734617 1.090390 2.190282 2.808459 4.227281 45 H 3.309234 1.090326 2.180530 2.761530 4.198281 46 H 6.021913 4.220150 2.781447 2.169406 1.092020 47 H 6.795412 4.715572 3.510933 2.171636 1.092362 48 H 5.800450 4.242456 2.824757 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226562 1.365988 0.000000 19 C 7.735005 6.613747 5.702316 0.000000 20 C 3.596565 2.537526 1.474691 4.227707 0.000000 21 C 4.716961 3.034815 2.503557 3.719630 1.400220 22 C 5.972936 4.411658 3.775478 2.453565 2.420870 23 C 6.316497 5.202780 4.266844 1.435479 2.792228 24 C 5.538429 4.939310 3.764782 2.453884 2.420968 25 C 4.155797 3.756610 2.486835 3.720234 1.399825 26 C 3.866635 6.243161 5.748858 10.259905 6.750087 27 C 4.882328 7.241224 6.555602 10.499982 7.365000 28 C 6.138014 8.535041 7.909634 11.835969 8.746546 29 C 6.585709 8.991336 8.551655 12.881142 9.539874 30 C 5.874079 8.213815 7.955396 12.695040 9.080204 31 C 4.527639 6.847973 6.598201 11.452088 7.747497 32 H 6.810100 8.017887 7.115243 8.890663 7.194252 33 H 5.698031 7.609702 7.193099 11.233210 8.048764 34 H 2.454470 4.196850 3.177049 7.072823 3.773556 35 H 2.120030 4.267156 4.329064 9.790259 5.699080 36 H 3.489788 1.079773 2.208711 6.611325 2.939978 37 H 4.822901 2.753584 2.729187 4.584796 2.161083 38 H 6.859613 5.077239 4.648685 2.675223 3.403701 39 H 6.179888 5.875674 4.633388 2.675752 3.403951 40 H 3.778462 4.022945 2.686422 4.593758 2.150866 41 H 4.904316 7.144034 6.284341 9.742307 6.906705 42 H 7.650923 10.059156 9.629519 13.899871 10.611805 43 H 6.517584 8.772660 8.654725 13.586562 9.854593 44 H 3.356916 5.096202 4.951626 9.788376 6.059758 45 H 2.578860 3.930241 3.508490 8.030208 4.422997 46 H 2.771847 4.806177 4.202777 8.590972 5.103262 47 H 2.697498 4.501164 4.416766 9.468424 5.611690 48 H 3.440343 5.716548 5.412663 10.250097 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399112 0.000000 25 C 2.414315 2.789100 2.407622 1.386129 0.000000 26 C 8.006311 9.043035 8.998961 7.905690 6.703364 27 C 8.679773 9.582243 9.339088 8.133339 7.057959 28 C 10.062974 10.965582 10.699703 9.473842 8.422837 29 C 10.818797 11.821086 11.682111 10.511746 9.379258 30 C 10.293919 11.396715 11.420307 10.344047 9.121987 31 C 8.937347 10.064546 10.148255 9.122585 7.868154 32 H 7.952052 8.385309 8.109616 7.361036 6.873134 33 H 9.046246 10.004214 10.065960 9.180721 8.133538 34 H 5.092802 5.979288 5.819169 4.709996 3.527839 35 H 6.793353 8.061478 8.385842 7.534764 6.162480 36 H 2.942577 4.261899 5.272327 5.281335 4.281177 37 H 1.084410 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142503 1.083568 41 H 8.240182 9.027731 8.652630 7.394135 6.420582 42 H 11.896819 12.887974 12.721018 11.531021 10.420443 43 H 11.021271 12.176236 12.283212 11.253319 9.998530 44 H 6.997115 8.149448 8.469823 7.717767 6.493587 45 H 5.341384 6.428993 6.724711 6.024219 4.851301 46 H 6.461991 7.449125 7.319542 6.159824 4.928347 47 H 6.817020 7.974533 8.117422 7.144883 5.828555 48 H 7.844307 8.946470 8.938419 7.825017 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561905 5.495478 6.274086 7.041909 7.094905 33 H 3.048148 3.539596 3.914450 3.897683 3.446132 34 H 3.196835 3.609064 4.993436 5.876956 5.635020 35 H 2.758250 4.039953 4.998497 5.055461 4.099256 36 H 7.296792 8.316401 9.605174 10.031077 9.209063 37 H 8.304764 9.118911 10.487693 11.129106 10.479906 38 H 10.014354 10.598365 11.982568 12.807925 12.337831 39 H 8.132900 8.176152 9.463663 10.594400 10.568302 40 H 5.898910 6.138723 7.481902 8.487262 8.321022 41 H 2.145983 1.081634 2.146038 3.402907 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377355 2.162253 1.083391 44 H 2.751993 3.992014 4.927442 4.986597 4.058083 45 H 3.461334 4.469253 5.690134 6.121480 5.430692 46 H 3.332366 3.678443 4.770892 5.476434 5.248628 47 H 4.010327 4.743102 5.666991 5.990325 5.425997 48 H 2.668831 3.205861 3.956862 4.271316 3.876160 31 32 33 34 35 31 C 0.000000 32 H 6.402668 0.000000 33 H 2.984566 4.162574 0.000000 34 H 4.434892 5.021165 4.936264 0.000000 35 H 2.823621 7.125723 4.719638 3.491898 0.000000 36 H 7.845589 8.831646 8.538817 5.237014 5.212247 37 H 9.101219 8.409858 9.218395 5.623268 6.806153 38 H 10.991049 9.131633 10.836217 7.000006 8.928296 39 H 9.423257 7.409032 9.460384 4.996436 8.072327 40 H 7.125165 6.520590 7.560813 2.753170 5.623833 41 H 3.366997 5.156398 4.121524 3.169293 4.522478 42 H 3.386794 7.800761 4.659712 6.930342 6.062785 43 H 2.135572 7.887641 3.963394 6.556606 4.571935 44 H 2.820930 5.160795 2.697727 3.633227 2.563468 45 H 4.113566 4.604317 3.797370 2.539284 3.069954 46 H 4.259118 7.388500 6.178328 2.649071 3.061377 47 H 4.433052 8.585705 6.758486 3.890599 2.512757 48 H 3.077186 7.833844 5.640296 3.743934 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726922 2.457520 0.000000 39 H 6.291720 4.957230 4.303253 0.000000 40 H 4.747341 4.297982 4.956501 2.472231 0.000000 41 H 8.219771 8.790839 10.066165 7.334446 5.456630 42 H 11.095010 12.212180 13.879311 11.572931 9.508755 43 H 9.718836 11.123533 13.085568 11.529993 9.239120 44 H 5.986353 7.000436 8.945708 8.242423 6.075857 45 H 4.835816 5.446900 7.241063 6.598843 4.560833 46 H 5.817049 6.899472 8.476112 6.381090 4.040949 47 H 5.393137 7.007481 8.908425 7.555916 5.157714 48 H 6.714363 8.125953 9.937006 8.086130 5.700465 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474776 5.983518 4.537928 0.000000 45 H 4.538613 7.176634 6.087117 1.772035 0.000000 46 H 3.518011 6.436377 6.083105 4.762109 4.410769 47 H 4.911930 6.909856 6.006497 4.907691 4.852660 48 H 3.563788 5.172615 4.574445 4.424437 4.755956 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729770 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 3126.4903033400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4478476768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000009 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3672 3573. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3650 3471. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000003 0.000001739 0.000001184 2 9 0.000000315 0.000001832 0.000001338 3 9 -0.000001691 -0.000000297 -0.000000554 4 8 -0.000000738 -0.000000174 -0.000000013 5 7 0.000001772 -0.000000441 0.000000318 6 7 0.000000989 -0.000001207 -0.000000591 7 7 0.000002119 -0.000000787 -0.000000359 8 7 0.000000310 0.000000401 0.000000258 9 7 -0.000000217 -0.000002957 -0.000002122 10 6 0.000001892 -0.000001702 -0.000000633 11 6 0.000002036 -0.000000915 0.000000392 12 6 0.000001386 0.000000365 0.000000445 13 6 0.000000128 0.000000261 0.000000058 14 6 -0.000000360 0.000001265 0.000000746 15 6 -0.000001641 0.000001018 0.000000424 16 6 -0.000000740 0.000000910 0.000000878 17 6 0.000000320 0.000001222 0.000000642 18 6 -0.000000228 0.000000475 -0.000000043 19 6 -0.000000187 -0.000002668 -0.000001507 20 6 0.000000014 -0.000000510 -0.000000279 21 6 0.000000720 -0.000000393 0.000000013 22 6 0.000000458 -0.000001225 -0.000000873 23 6 -0.000000116 -0.000001635 -0.000001315 24 6 -0.000000613 -0.000001700 -0.000000976 25 6 -0.000000737 -0.000001149 -0.000000651 26 6 -0.000000328 0.000000540 0.000000207 27 6 -0.000000874 0.000000033 0.000000028 28 6 -0.000000916 0.000000093 -0.000000302 29 6 -0.000000641 0.000000790 0.000000396 30 6 -0.000000390 0.000001312 0.000000692 31 6 -0.000000005 0.000001241 0.000000786 32 1 0.000002286 -0.000002281 -0.000000883 33 1 0.000001688 -0.000000032 0.000000397 34 1 -0.000000049 -0.000000466 -0.000000178 35 1 -0.000000360 0.000001916 0.000001062 36 1 0.000000368 0.000001522 0.000000928 37 1 0.000000778 0.000000194 0.000000267 38 1 0.000000836 -0.000001165 -0.000000550 39 1 -0.000001020 -0.000002203 -0.000001641 40 1 -0.000000906 -0.000000876 -0.000000932 41 1 -0.000001103 -0.000000414 -0.000000676 42 1 -0.000000990 0.000000867 0.000000271 43 1 -0.000000080 0.000001900 0.000001078 44 1 0.000001318 0.000001013 0.000000756 45 1 0.000001315 0.000000096 0.000000313 46 1 -0.000002153 0.000000915 0.000000040 47 1 -0.000002067 0.000001776 0.000000695 48 1 -0.000001899 0.000001502 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002957 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001095 RMS 0.000000176 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= -1.36D-12 DEPred=-6.75D-12 R= 2.02D-01 Trust test= 2.02D-01 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00245 0.00417 0.00559 0.00641 Eigenvalues --- 0.00914 0.00934 0.01252 0.01349 0.01600 Eigenvalues --- 0.01795 0.01849 0.01894 0.01999 0.02072 Eigenvalues --- 0.02117 0.02148 0.02157 0.02174 0.02188 Eigenvalues --- 0.02210 0.02213 0.02219 0.02246 0.02252 Eigenvalues --- 0.02267 0.02294 0.02309 0.02431 0.02531 Eigenvalues --- 0.02986 0.03146 0.04189 0.04497 0.04719 Eigenvalues --- 0.04907 0.05019 0.05271 0.05503 0.05554 Eigenvalues --- 0.05780 0.05993 0.06573 0.07441 0.07818 Eigenvalues --- 0.08315 0.08494 0.08804 0.09040 0.12341 Eigenvalues --- 0.13638 0.14250 0.14946 0.15244 0.15425 Eigenvalues --- 0.15630 0.15827 0.15923 0.15976 0.16003 Eigenvalues --- 0.16014 0.16020 0.16059 0.17978 0.18624 Eigenvalues --- 0.19432 0.19854 0.20314 0.21480 0.22032 Eigenvalues --- 0.22273 0.22379 0.23029 0.23314 0.23757 Eigenvalues --- 0.23989 0.24419 0.24722 0.24825 0.25022 Eigenvalues --- 0.25130 0.25536 0.25650 0.26150 0.26908 Eigenvalues --- 0.27820 0.28671 0.29228 0.30217 0.30834 Eigenvalues --- 0.31724 0.33214 0.33625 0.34152 0.34417 Eigenvalues --- 0.34493 0.34757 0.34798 0.35112 0.35357 Eigenvalues --- 0.35408 0.35490 0.35521 0.35562 0.35587 Eigenvalues --- 0.35600 0.35761 0.36064 0.36243 0.36466 Eigenvalues --- 0.38766 0.39051 0.40533 0.41172 0.42121 Eigenvalues --- 0.42900 0.43334 0.44351 0.45505 0.45812 Eigenvalues --- 0.46054 0.47027 0.47178 0.47501 0.47669 Eigenvalues --- 0.48220 0.48617 0.48969 0.49897 0.51177 Eigenvalues --- 0.52515 0.53410 0.53642 0.55744 0.59257 Eigenvalues --- 0.64236 0.66432 1.27365 Eigenvalue 1 is 9.04D-10 Eigenvector: D66 D64 D65 D68 D63 1 0.32758 0.31835 0.31279 0.31058 0.30356 D67 D15 D57 D18 D16 1 0.29580 -0.16017 -0.15503 -0.14278 -0.13926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-1.59444665D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10261 0.48581 0.14325 -0.04144 0.30978 Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89717 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91366 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.011130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992880 7.927209 6.676597 2 9 0 -2.008209 10.811987 2.835819 3 9 0 2.410614 9.471196 -0.001294 4 8 0 1.072977 8.393569 4.469771 5 7 0 1.117575 11.168642 5.085055 6 7 0 2.150470 10.905416 5.917305 7 7 0 2.702096 12.547886 4.464183 8 7 0 -0.511185 7.358223 6.486002 9 7 0 3.789597 4.282790 11.979377 10 6 0 3.071537 11.757042 5.506376 11 6 0 1.466694 12.143141 4.227429 12 6 0 -0.104978 10.395894 5.144854 13 6 0 -0.064647 9.168942 4.192743 14 6 0 -1.365124 8.318994 4.371648 15 6 0 -1.373256 7.103718 3.433116 16 6 0 -1.499129 7.858956 5.799882 17 6 0 -2.209195 7.235577 8.040138 18 6 0 -0.890801 7.007278 7.765117 19 6 0 2.997890 4.745142 11.268999 20 6 0 0.109870 6.429490 8.681376 21 6 0 -0.108324 6.399053 10.064156 22 6 0 0.832862 5.844384 10.916447 23 6 0 2.017661 5.317018 10.389963 24 6 0 2.251539 5.349801 9.010927 25 6 0 1.300916 5.903293 8.167532 26 6 0 0.061706 9.652649 2.750727 27 6 0 1.187181 9.326282 1.996216 28 6 0 1.312073 9.800867 0.700727 29 6 0 0.351346 10.601350 0.105449 30 6 0 -0.777143 10.933145 0.846815 31 6 0 -0.900393 10.457891 2.141119 32 1 0 4.041884 11.814032 5.978974 33 1 0 0.798888 12.522189 3.467299 34 1 0 0.906319 7.948030 5.319908 35 1 0 -2.219943 8.956332 4.135333 36 1 0 -2.757683 7.021881 8.945348 37 1 0 -1.011575 6.826206 10.485610 38 1 0 0.658261 5.826274 11.986005 39 1 0 3.170422 4.941464 8.606044 40 1 0 1.475875 5.925055 7.098403 41 1 0 1.960852 8.706596 2.429061 42 1 0 0.483648 10.955197 -0.909700 43 1 0 -1.560770 11.556304 0.432886 44 1 0 -0.945929 11.045294 4.899843 45 1 0 -0.211040 10.061021 6.177046 46 1 0 -0.493681 6.482375 3.614192 47 1 0 -2.269516 6.501843 3.599608 48 1 0 -1.364715 7.426090 2.389529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903376 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649599 4.244085 4.789674 0.000000 5 N 5.471356 3.867401 5.515815 2.842815 0.000000 6 N 5.991685 5.176765 6.095447 3.092850 1.352331 7 N 7.660168 5.277489 5.430605 4.462332 2.190548 8 N 2.553211 5.243415 7.422034 2.765266 4.374335 9 N 9.348972 12.643165 13.128505 8.981799 10.103779 10 C 7.267338 5.816255 5.999695 4.047437 2.083673 11 C 6.607595 3.972845 5.090420 3.777967 1.344267 12 C 4.096415 3.021104 5.802251 2.419219 1.447533 13 C 4.035589 2.884141 4.879368 1.404328 2.488508 14 C 2.848837 2.997890 5.891213 2.441214 3.846198 15 C 3.717726 3.809355 5.631857 2.953376 5.045469 16 C 1.733373 4.214881 7.179071 2.944611 4.279268 17 C 1.718069 6.317914 9.539668 4.986093 5.938764 18 C 2.539663 6.326325 8.791324 4.078913 5.341654 19 C 8.191767 11.531963 12.235195 7.952724 9.112525 20 C 3.986146 7.606778 9.483363 4.745819 6.033950 21 C 4.704412 8.679425 10.821110 6.055635 7.003090 22 C 6.078717 9.901784 11.612069 6.936544 7.901514 23 C 6.760748 10.171893 11.197760 6.738417 7.949447 24 C 6.292541 9.279703 9.911173 5.592462 7.110363 25 C 4.975521 7.966979 8.982822 4.463952 6.104030 26 C 5.264988 2.373995 3.622694 2.358615 2.976942 27 C 6.429330 3.622536 2.346878 2.646029 3.597229 28 C 7.599621 4.074954 1.344734 4.030304 4.596844 29 C 7.843141 3.614801 2.351431 4.943921 5.070049 30 C 6.923258 2.342294 3.608099 4.795644 4.648450 31 C 5.599412 1.354713 4.065251 3.684866 3.639248 32 H 8.067340 6.891092 6.626729 4.774062 3.125252 33 H 6.766900 3.347141 4.892582 4.257415 2.133257 34 H 4.128534 4.781989 5.735690 0.974173 3.236067 35 H 2.848604 2.275308 6.230476 3.357361 4.115254 36 H 2.454011 7.228621 10.618514 6.048659 6.864045 37 H 4.432421 8.683261 11.343831 6.556852 7.249553 38 H 6.777505 10.756082 12.651148 7.953412 8.739278 39 H 7.115036 9.725058 9.756129 5.781441 7.442398 40 H 4.914907 7.361424 7.990905 3.628443 5.628246 41 H 6.571793 4.511271 2.587185 2.247399 3.718479 42 H 8.877322 4.500974 2.596278 5.987316 6.031957 43 H 7.362418 2.555053 4.506449 5.765064 5.382053 44 H 4.131503 2.333038 6.145349 3.360445 2.075468 45 H 3.541375 3.867501 6.737422 2.709961 2.045603 46 H 4.208546 4.652439 5.517221 2.615166 5.169205 47 H 3.467388 4.385088 6.609628 3.938029 5.954658 48 H 4.613132 3.475278 4.914429 3.347501 5.237778 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471062 6.430048 0.000000 9 N 9.126590 11.223752 7.624446 0.000000 10 C 1.320036 1.359443 5.757185 9.913618 0.000000 11 C 2.203451 1.321397 5.648770 11.281565 2.088133 12 C 2.437896 3.601950 3.345314 9.962352 3.474719 13 C 3.300939 4.375592 2.955865 9.968017 4.273119 14 C 4.630122 5.868080 2.474426 10.036913 5.726407 15 C 5.748108 6.878267 3.182460 10.375513 6.760771 16 C 4.755446 6.435871 1.302892 8.885142 6.014333 17 C 6.081185 8.070245 2.305129 7.760288 7.399306 18 C 5.278183 7.382642 1.379640 6.862139 6.585005 19 C 8.204128 10.357404 6.482195 1.159830 9.076343 20 C 5.642521 7.870141 2.463315 5.387534 6.872766 21 C 6.527314 8.778741 3.726324 4.831193 7.719646 22 C 7.234746 9.490136 4.871038 3.508657 8.321062 23 C 7.159085 9.373834 5.079615 2.595308 8.150705 24 C 6.359683 8.525744 4.247546 3.509392 7.348947 25 C 5.550360 7.734902 2.868462 4.832155 6.669575 26 C 3.994944 4.276680 4.420959 11.309312 4.591422 27 C 4.335496 4.331808 5.188052 11.483593 4.666970 28 C 5.397743 4.862292 6.539127 12.798252 5.478741 29 C 6.091549 5.321051 7.209250 13.882937 6.156709 30 C 5.855045 5.272366 6.682158 13.748319 6.099397 31 C 4.875205 4.768924 5.351396 12.526740 5.365536 32 H 2.099246 2.151317 6.390754 9.632658 1.080819 33 H 3.231603 2.148636 6.123349 12.218327 3.147732 34 H 3.263576 5.011562 1.927943 8.129933 4.385376 35 H 5.106354 6.101956 3.316542 10.930946 6.141946 36 H 6.952758 8.968096 3.347874 7.718473 8.260030 37 H 6.892596 9.098711 4.065746 5.634852 8.110347 38 H 8.053166 10.292479 5.827907 3.491082 9.109528 39 H 6.621052 8.673637 4.887692 3.492364 7.487979 40 H 5.162757 7.232193 2.525354 5.645729 6.252421 41 H 4.127785 4.409838 4.938405 10.682833 4.473109 42 H 7.027714 6.028001 8.283980 14.885517 6.964636 43 H 6.654007 5.950346 7.440815 14.657827 6.873053 44 H 3.262281 3.969341 4.037251 10.875499 4.124864 45 H 2.521348 4.195803 2.736906 9.113731 3.755210 46 H 5.644391 6.908393 3.002450 9.651993 6.641781 47 H 6.655783 7.875217 3.486601 10.576274 7.731735 48 H 6.075149 6.861191 4.184999 11.331922 6.939180 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345455 1.553561 0.000000 14 C 4.760682 2.549378 1.563860 0.000000 15 C 5.838839 3.921352 2.560204 1.535515 0.000000 16 C 5.442697 2.967957 2.521249 1.506467 2.487531 17 C 7.220325 4.774725 4.810347 3.917150 4.684104 18 C 6.667092 4.354999 4.256428 3.668952 4.359850 19 C 10.327568 8.891790 8.889462 8.909644 9.277438 20 C 7.370510 5.318412 5.261452 4.931489 5.495314 21 C 8.339222 6.338319 6.492125 6.137619 6.787290 22 C 9.209726 7.409931 7.554231 7.334114 7.902729 23 C 9.212836 7.603403 7.588074 7.528293 7.942816 24 C 8.345496 6.779583 6.570043 6.589330 6.879487 25 C 7.381572 5.594335 5.322422 5.229925 5.568385 26 C 3.218259 2.512378 1.526220 2.538083 3.003635 27 C 3.604321 3.567586 2.533093 3.629266 3.682434 28 C 4.236483 4.702378 3.806424 4.779016 4.685249 29 C 4.540026 5.064193 4.350956 5.133797 5.126505 30 C 4.234081 4.383330 3.849064 4.427635 4.659272 31 C 3.577130 3.107886 2.563011 3.125079 3.625374 32 H 3.131745 4.461315 5.201031 6.635851 7.615261 33 H 1.080481 2.855222 3.537828 4.813278 5.837740 34 H 4.371097 2.654318 1.924553 2.489229 3.077224 35 H 4.873964 2.750372 2.166517 1.092135 2.154568 36 H 8.144411 5.732762 5.869375 4.953832 5.684015 37 H 8.577671 6.487546 6.781243 6.303486 7.067212 38 H 10.037523 8.262281 8.510638 8.263544 8.883177 39 H 8.598785 7.242850 6.914801 7.064629 7.216615 40 H 6.848881 5.128728 4.619402 4.608406 4.789689 41 H 3.910007 3.807481 2.725250 3.871175 3.833226 42 H 5.363551 6.108758 5.433807 6.185480 6.094427 43 H 4.889629 5.066412 4.698341 5.102186 5.372343 44 H 2.734622 1.090390 2.190284 2.808456 4.227282 45 H 3.309234 1.090325 2.180526 2.761526 4.198278 46 H 6.021910 4.220147 2.781444 2.169405 1.092020 47 H 6.795415 4.715574 3.510936 2.171637 1.092362 48 H 5.800459 4.242463 2.824764 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365987 0.000000 19 C 7.735002 6.613739 5.702312 0.000000 20 C 3.596562 2.537524 1.474690 4.227704 0.000000 21 C 4.716958 3.034812 2.503555 3.719628 1.400220 22 C 5.972933 4.411653 3.775476 2.453563 2.420870 23 C 6.316495 5.202775 4.266843 1.435477 2.792227 24 C 5.538428 4.939305 3.764781 2.453883 2.420967 25 C 4.155796 3.756607 2.486834 3.720233 1.399825 26 C 3.866638 6.243165 5.748858 10.259911 6.750087 27 C 4.882334 7.241231 6.555609 10.500001 7.365010 28 C 6.138017 8.535046 7.909640 11.835992 8.746556 29 C 6.585708 8.991334 8.551655 12.881158 9.539877 30 C 5.874076 8.213810 7.955391 12.695045 9.080201 31 C 4.527637 6.847971 6.598195 11.452088 7.747491 32 H 6.810104 8.017894 7.115235 8.890640 7.194233 33 H 5.698031 7.609710 7.193089 11.233191 8.048747 34 H 2.454483 4.196864 3.177058 7.072825 3.773561 35 H 2.120030 4.267155 4.329060 9.790254 5.699075 36 H 3.489786 1.079773 2.208711 6.611317 2.939977 37 H 4.822896 2.753581 2.729185 4.584794 2.161083 38 H 6.859610 5.077234 4.648683 2.675221 3.403700 39 H 6.179888 5.875670 4.633387 2.675751 3.403950 40 H 3.778462 4.022944 2.686423 4.593756 2.150867 41 H 4.904324 7.144045 6.284354 9.742334 6.906721 42 H 7.650921 10.059154 9.629518 13.899889 10.611808 43 H 6.517578 8.772652 8.654716 13.586562 9.854585 44 H 3.356910 5.096198 4.951607 9.788349 6.059732 45 H 2.578859 3.930250 3.508474 8.030179 4.422970 46 H 2.771847 4.806173 4.202785 8.590991 5.103276 47 H 2.697491 4.501145 4.416761 9.468428 5.611691 48 H 3.440341 5.716540 5.412665 10.250112 6.538727 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006313 9.043039 8.998966 7.905693 6.703364 27 C 8.679785 9.582259 9.339105 8.133353 7.057970 28 C 10.062986 10.965598 10.699722 9.473860 8.422849 29 C 10.818801 11.821094 11.682123 10.511757 9.379265 30 C 10.293915 11.396714 11.420310 10.344050 9.121986 31 C 8.937341 10.064542 10.148253 9.122584 7.868150 32 H 7.952039 8.385294 8.109592 7.361002 6.873101 33 H 9.046234 10.004201 10.065941 9.180695 8.133511 34 H 5.092811 5.979295 5.819172 4.709993 3.527835 35 H 6.793346 8.061473 8.385838 7.534761 6.162477 36 H 2.942575 4.261894 5.272322 5.281331 4.281175 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142503 1.083569 41 H 8.240202 9.027754 8.652655 7.394156 6.420598 42 H 11.896823 12.887983 12.721031 11.531034 10.420451 43 H 11.021262 12.176230 12.283210 11.253319 9.998527 44 H 6.997090 8.149423 8.469795 7.717736 6.493557 45 H 5.341365 6.428972 6.724681 6.024182 4.851262 46 H 6.462003 7.449139 7.319561 6.159847 4.928369 47 H 6.817015 7.974530 8.117427 7.144895 5.828566 48 H 7.844312 8.946478 8.938434 7.825036 6.542922 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561922 5.495506 6.274122 7.041943 7.094930 33 H 3.048143 3.539587 3.914445 3.897686 3.446139 34 H 3.196840 3.609071 4.993443 5.876962 5.635026 35 H 2.758245 4.039948 4.998490 5.055451 4.099246 36 H 7.296796 8.316409 9.605178 10.031075 9.209059 37 H 8.304765 9.118921 10.487701 11.129106 10.479898 38 H 10.014359 10.598382 11.982586 12.807933 12.337830 39 H 8.132903 8.176167 9.463683 10.594414 10.568308 40 H 5.898908 6.138730 7.481912 8.487268 8.321022 41 H 2.145982 1.081634 2.146038 3.402906 3.867510 42 H 3.908118 3.404801 2.147613 1.083161 2.162273 43 H 3.410091 3.868880 3.377355 2.162254 1.083392 44 H 2.751997 3.992018 4.927448 4.986604 4.058091 45 H 3.461333 4.469251 5.690134 6.121481 5.430694 46 H 3.332366 3.678444 4.770892 5.476432 5.248626 47 H 4.010334 4.743109 5.666997 5.990328 5.426001 48 H 2.668840 3.205870 3.956869 4.271319 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402683 0.000000 33 H 2.984566 4.162574 0.000000 34 H 4.434897 5.021166 4.936257 0.000000 35 H 2.823612 7.125723 4.719634 3.491905 0.000000 36 H 7.845587 8.831658 8.538829 5.237029 5.212245 37 H 9.101210 8.409852 9.218388 5.623280 6.806144 38 H 10.991045 9.131624 10.836207 7.000016 8.928290 39 H 9.423256 7.408989 9.460352 4.996428 8.072326 40 H 7.125161 6.520550 7.560781 2.753156 5.623832 41 H 3.366996 5.156427 4.121510 3.169300 4.522475 42 H 3.386794 7.800800 4.659717 6.930348 6.062774 43 H 2.135572 7.887664 3.963405 6.556612 4.571923 44 H 2.820935 5.160790 2.697737 3.633224 2.563464 45 H 4.113566 4.604307 3.797372 2.539273 3.069954 46 H 4.259118 7.388512 6.178322 2.649077 3.061376 47 H 4.433058 8.585715 6.758489 3.890606 2.512762 48 H 3.077194 7.833867 5.640301 3.743947 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726917 2.457520 0.000000 39 H 6.291716 4.957229 4.303252 0.000000 40 H 4.747340 4.297982 4.956501 2.472230 0.000000 41 H 8.219783 8.790857 10.066190 7.334467 5.456641 42 H 11.095006 12.212180 13.879320 11.572948 9.508762 43 H 9.718827 11.123520 13.085561 11.529996 9.239118 44 H 5.986352 7.000414 8.945685 8.242391 6.075825 45 H 4.835830 5.446889 7.241047 6.598801 4.560789 46 H 5.817043 6.899479 8.476124 6.381116 4.040976 47 H 5.393114 7.007470 8.908418 7.555932 5.157733 48 H 6.714351 8.125952 9.937011 8.086155 5.700488 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518633 0.000000 44 H 4.474778 5.983527 4.537936 0.000000 45 H 4.538609 7.176637 6.087119 1.772034 0.000000 46 H 3.518015 6.436373 6.083103 4.762105 4.410760 47 H 4.911938 6.909858 6.006499 4.907692 4.852654 48 H 3.563798 5.172616 4.574446 4.424443 4.755955 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729770 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4899186476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474630093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000010 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3660 3483. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2933 914. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 0.000002181 0.000000900 2 9 0.000000472 0.000001549 0.000000879 3 9 -0.000001246 -0.000000547 -0.000000793 4 8 -0.000000516 -0.000001213 -0.000000037 5 7 0.000001561 -0.000000335 -0.000000737 6 7 0.000002180 -0.000000296 0.000000295 7 7 0.000002149 -0.000001500 0.000000257 8 7 -0.000000930 0.000000016 0.000000264 9 7 -0.000000372 -0.000002907 -0.000002404 10 6 0.000002640 -0.000002337 -0.000000908 11 6 0.000001514 -0.000000071 0.000000448 12 6 -0.000000246 -0.000000640 0.000000590 13 6 -0.000000320 0.000001422 -0.000000017 14 6 -0.000000905 0.000000448 0.000000933 15 6 -0.000001055 0.000002044 0.000000668 16 6 0.000000223 0.000001693 0.000000224 17 6 -0.000000217 0.000001332 0.000000767 18 6 0.000000337 0.000000202 0.000000040 19 6 0.000000721 -0.000002964 -0.000000612 20 6 0.000000178 -0.000000571 0.000000156 21 6 0.000000404 -0.000000386 -0.000000392 22 6 0.000000577 -0.000001097 -0.000000650 23 6 -0.000000567 -0.000001547 -0.000001552 24 6 -0.000000550 -0.000001732 -0.000001266 25 6 -0.000000704 -0.000001077 -0.000000694 26 6 -0.000000857 0.000000585 0.000000821 27 6 -0.000000726 -0.000000107 -0.000000295 28 6 -0.000001151 0.000000043 0.000000251 29 6 -0.000000881 0.000000978 0.000000022 30 6 -0.000000254 0.000001281 0.000001056 31 6 0.000000101 0.000001124 0.000001321 32 1 0.000002185 -0.000002222 -0.000001039 33 1 0.000001604 -0.000000118 0.000000234 34 1 -0.000000464 0.000000343 -0.000000991 35 1 -0.000000347 0.000001853 0.000000973 36 1 0.000000592 0.000001404 0.000001030 37 1 0.000000835 0.000000118 0.000000295 38 1 0.000000834 -0.000001169 -0.000000410 39 1 -0.000000992 -0.000002293 -0.000001656 40 1 -0.000000996 -0.000000953 -0.000000819 41 1 -0.000000919 -0.000000626 -0.000000635 42 1 -0.000001020 0.000000920 0.000000344 43 1 -0.000000007 0.000001917 0.000001101 44 1 0.000001475 0.000001127 0.000000517 45 1 0.000001297 0.000000289 0.000000626 46 1 -0.000002195 0.000000688 -0.000000106 47 1 -0.000002088 0.000001783 0.000000655 48 1 -0.000001836 0.000001368 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002964 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001054 RMS 0.000000233 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= 1.00D-11 DEPred=-2.01D-11 R=-4.97D-01 Trust test=-4.97D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00253 0.00365 0.00484 0.00605 Eigenvalues --- 0.00860 0.01092 0.01226 0.01594 0.01649 Eigenvalues --- 0.01697 0.01870 0.01916 0.02006 0.02083 Eigenvalues --- 0.02102 0.02145 0.02166 0.02167 0.02180 Eigenvalues --- 0.02209 0.02210 0.02233 0.02245 0.02253 Eigenvalues --- 0.02264 0.02300 0.02322 0.02436 0.02509 Eigenvalues --- 0.02959 0.03331 0.03730 0.04112 0.04375 Eigenvalues --- 0.04756 0.05020 0.05322 0.05502 0.05597 Eigenvalues --- 0.05694 0.05897 0.06589 0.06777 0.07368 Eigenvalues --- 0.08134 0.08444 0.08900 0.09168 0.11944 Eigenvalues --- 0.13676 0.14347 0.15000 0.15124 0.15494 Eigenvalues --- 0.15743 0.15837 0.15900 0.15978 0.16004 Eigenvalues --- 0.16013 0.16023 0.16058 0.17143 0.18417 Eigenvalues --- 0.19094 0.20026 0.20906 0.21161 0.21939 Eigenvalues --- 0.22260 0.22413 0.23018 0.23189 0.23532 Eigenvalues --- 0.24036 0.24290 0.24593 0.24807 0.24992 Eigenvalues --- 0.25131 0.25533 0.25698 0.26176 0.26843 Eigenvalues --- 0.27163 0.28132 0.29316 0.29966 0.30588 Eigenvalues --- 0.32186 0.33509 0.33745 0.34164 0.34398 Eigenvalues --- 0.34549 0.34788 0.34833 0.35178 0.35318 Eigenvalues --- 0.35435 0.35473 0.35524 0.35571 0.35598 Eigenvalues --- 0.35621 0.35836 0.36133 0.36285 0.36882 Eigenvalues --- 0.38009 0.38798 0.40379 0.41493 0.42354 Eigenvalues --- 0.42997 0.43421 0.43985 0.45648 0.45755 Eigenvalues --- 0.46067 0.46583 0.47116 0.47208 0.47819 Eigenvalues --- 0.48194 0.48638 0.49009 0.49849 0.51454 Eigenvalues --- 0.52699 0.53073 0.53281 0.55650 0.59533 Eigenvalues --- 0.63512 0.66083 1.26723 Eigenvalue 1 is 5.35D-09 Eigenvector: D19 D17 D33 D18 D36 1 0.27616 0.26970 0.26205 0.25771 0.24478 D35 D30 D34 D38 D32 1 0.23833 0.23752 0.22795 0.22106 0.21380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-3.43506542D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.07998 -0.36231 1.43533 0.01266 -0.00570 Iteration 1 RMS(Cart)= 0.00012437 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 3.27560 0.00000 0.00000 -0.00001 -0.00001 3.27559 R2 3.24668 0.00000 0.00000 -0.00001 -0.00001 3.24667 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 -0.00001 -0.00001 2.54117 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84092 0.00000 0.00000 -0.00001 -0.00001 1.84091 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00001 0.00001 2.54031 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 -0.00001 -0.00001 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00002 0.00002 2.60716 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93581 0.00000 0.00000 0.00001 0.00001 2.93582 R19 2.06054 0.00000 0.00000 0.00001 0.00001 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00001 0.00001 2.95528 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84681 0.00000 0.00000 -0.00002 -0.00002 2.84679 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00002 0.00002 2.71268 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00001 0.00001 2.64499 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04822 R39 2.64394 0.00000 0.00000 0.00001 0.00001 2.64394 R40 2.61940 0.00000 0.00000 -0.00001 -0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00001 0.00001 2.61789 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00001 0.00000 1.56328 A2 1.86093 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D104 3.13831 0.00000 0.00000 0.00002 0.00002 3.13833 D105 -0.02229 0.00000 -0.00001 0.00000 -0.00001 -0.02230 D106 3.10857 0.00000 -0.00001 0.00002 0.00002 3.10859 D107 -3.13279 0.00000 0.00000 -0.00003 -0.00004 -3.13283 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13925 0.00000 0.00000 0.00001 0.00001 3.13925 D110 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00037 D111 0.00268 0.00000 0.00000 -0.00001 -0.00001 0.00268 D112 -3.13694 0.00000 0.00000 -0.00001 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 -0.00002 -0.00002 -3.14049 D114 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 D115 -0.00085 0.00000 0.00000 -0.00002 -0.00002 -0.00088 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00067 0.00000 0.00000 0.00002 0.00002 0.00069 D118 3.14117 0.00000 0.00000 0.00002 0.00002 3.14119 D119 -3.14032 0.00000 0.00000 -0.00001 -0.00001 -3.14033 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13179 0.00000 0.00000 0.00002 0.00002 3.13182 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00873 0.00000 0.00000 0.00001 0.00002 -0.00871 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000667 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-1.584356D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992891 7.927214 6.676560 2 9 0 -2.008285 10.811927 2.835789 3 9 0 2.410611 9.471293 -0.001283 4 8 0 1.072973 8.393594 4.469742 5 7 0 1.117536 11.168591 5.085167 6 7 0 2.150323 10.905341 5.917545 7 7 0 2.702255 12.547618 4.464316 8 7 0 -0.511200 7.358217 6.485969 9 7 0 3.789708 4.282963 11.979312 10 6 0 3.071507 11.756845 5.506626 11 6 0 1.466834 12.142988 4.227490 12 6 0 -0.105053 10.395889 5.144848 13 6 0 -0.064673 9.168938 4.192728 14 6 0 -1.365137 8.318958 4.371614 15 6 0 -1.373236 7.103673 3.433088 16 6 0 -1.499145 7.858947 5.799847 17 6 0 -2.209213 7.235609 8.040115 18 6 0 -0.890821 7.007290 7.765096 19 6 0 2.997973 4.745267 11.268937 20 6 0 0.109864 6.429515 8.681346 21 6 0 -0.108266 6.399184 10.064139 22 6 0 0.832947 5.844556 10.916418 23 6 0 2.017707 5.317111 10.389907 24 6 0 2.251518 5.349784 9.010854 25 6 0 1.300869 5.903248 8.167475 26 6 0 0.061684 9.652680 2.750729 27 6 0 1.187172 9.326342 1.996223 28 6 0 1.312065 9.800938 0.700734 29 6 0 0.351327 10.601413 0.105463 30 6 0 -0.777182 10.933163 0.846816 31 6 0 -0.900433 10.457894 2.141114 32 1 0 4.041805 11.813796 5.979328 33 1 0 0.799131 12.522020 3.467260 34 1 0 0.906360 7.948029 5.319869 35 1 0 -2.219974 8.956272 4.135292 36 1 0 -2.757715 7.021925 8.945318 37 1 0 -1.011483 6.826397 10.485612 38 1 0 0.658395 5.826529 11.985988 39 1 0 3.170365 4.941385 8.605946 40 1 0 1.475781 5.924933 7.098335 41 1 0 1.960849 8.706660 2.429063 42 1 0 0.483624 10.955267 -0.909685 43 1 0 -1.560823 11.556296 0.432872 44 1 0 -0.945947 11.045333 4.899748 45 1 0 -0.211233 10.061008 6.177028 46 1 0 -0.493644 6.482365 3.614167 47 1 0 -2.269474 6.501770 3.599600 48 1 0 -1.364719 7.426027 2.389492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903320 0.000000 3 F 8.727864 5.419679 0.000000 4 O 4.649603 4.244089 4.789653 0.000000 5 N 5.471259 3.867515 5.515872 2.842770 0.000000 6 N 5.991494 5.176868 6.095635 3.092844 1.352332 7 N 7.660082 5.277681 5.430507 4.462119 2.190549 8 N 2.553208 5.243395 7.422028 2.765281 4.374240 9 N 9.348978 12.643105 13.128417 8.981736 10.103544 10 C 7.267170 5.816402 5.999799 4.047310 2.083668 11 C 6.607560 3.973035 5.090304 3.777799 1.344272 12 C 4.096353 3.021115 5.802250 2.419235 1.447534 13 C 4.035562 2.884150 4.879363 1.404327 2.488509 14 C 2.848828 2.997881 5.891212 2.441226 3.846198 15 C 3.717743 3.809356 5.631876 2.953386 5.045480 16 C 1.733368 4.214849 7.179064 2.944625 4.279197 17 C 1.718066 6.317866 9.539661 4.986104 5.938630 18 C 2.539659 6.326299 8.791326 4.078932 5.341530 19 C 8.191775 11.531911 12.235120 7.952670 9.112307 20 C 3.986145 7.606748 9.483348 4.745818 6.033800 21 C 4.704426 8.679367 10.821059 6.055599 7.002856 22 C 6.078725 9.901714 11.611996 6.936486 7.901255 23 C 6.760746 10.171840 11.197697 6.738370 7.949239 24 C 6.292527 9.279674 9.911143 5.592445 7.110235 25 C 4.975504 7.966963 8.982821 4.463966 6.103939 26 C 5.264961 2.373996 3.622696 2.358603 2.976981 27 C 6.429312 3.622538 2.346879 2.646008 3.597264 28 C 7.599605 4.074958 1.344729 4.030286 4.596909 29 C 7.843115 3.614797 2.351429 4.943902 5.070130 30 C 6.923223 2.342290 3.608097 4.795631 4.648549 31 C 5.599375 1.354714 4.065250 3.684858 3.639332 32 H 8.067131 6.891238 6.626901 4.773949 3.125246 33 H 6.766926 3.347351 4.892299 4.257213 2.133255 34 H 4.128584 4.782020 5.735657 0.974168 3.236001 35 H 2.848580 2.275297 6.230474 3.357374 4.115288 36 H 2.454000 7.228562 10.618506 6.048672 6.863904 37 H 4.432454 8.683194 11.343772 6.556809 7.249287 38 H 6.777521 10.755999 12.651056 7.953342 8.738980 39 H 7.115014 9.725039 9.756110 5.781434 7.442317 40 H 4.914881 7.361435 7.990942 3.628504 5.628245 41 H 6.571782 4.511275 2.587186 2.247378 3.718491 42 H 8.877295 4.500970 2.596277 5.987298 6.032048 43 H 7.362384 2.555057 4.506442 5.765057 5.382172 44 H 4.131551 2.333017 6.145257 3.360456 2.075460 45 H 3.541219 3.867448 6.737459 2.710033 2.045612 46 H 4.208572 4.652431 5.517233 2.615166 5.169184 47 H 3.467406 4.385097 6.609661 3.938032 5.954659 48 H 4.613142 3.475295 4.914472 3.347532 5.237847 6 7 8 9 10 6 N 0.000000 7 N 2.261322 0.000000 8 N 4.470894 6.429872 0.000000 9 N 9.126253 11.223290 7.624422 0.000000 10 C 1.320036 1.359441 5.756981 9.913142 0.000000 11 C 2.203455 1.321392 5.648662 11.281245 2.088127 12 C 2.437893 3.601949 3.345296 9.962275 3.474711 13 C 3.300954 4.375515 2.955850 9.967943 4.273081 14 C 4.630091 5.868036 2.474414 10.036869 5.726354 15 C 5.748101 6.878197 3.182449 10.375468 6.760718 16 C 4.755311 6.435762 1.302892 8.885123 6.014187 17 C 6.080936 8.070086 2.305135 7.760312 7.399064 18 C 5.277954 7.382451 1.379648 6.862137 6.584755 19 C 8.203805 10.356978 6.482175 1.159828 9.075894 20 C 5.642258 7.869880 2.463308 5.387534 6.872454 21 C 6.526937 8.778399 3.726312 4.831199 7.719223 22 C 7.234346 9.489730 4.871015 3.508668 8.320587 23 C 7.158765 9.373445 5.079589 2.595314 8.150282 24 C 6.359482 8.525431 4.247524 3.509399 7.348634 25 C 5.550197 7.734657 2.868448 4.832157 6.669324 26 C 3.995034 4.276642 4.420947 11.309234 4.591461 27 C 4.335627 4.331695 5.188044 11.483507 4.667011 28 C 5.397916 4.862245 6.539122 12.798167 5.478851 29 C 6.091720 5.321107 7.209239 13.882851 6.156863 30 C 5.855199 5.272500 6.682142 13.748240 6.099565 31 C 4.875321 4.769022 5.351380 12.526665 5.365655 32 H 2.099241 2.151313 6.390518 9.632072 1.080818 33 H 3.231605 2.148641 6.123269 12.218046 3.147730 34 H 3.263487 5.011330 1.927990 8.129858 4.385181 35 H 5.106348 6.101997 3.316529 10.930908 6.141949 36 H 6.952493 8.967939 3.347883 7.718535 8.259776 37 H 6.892171 9.098363 4.065742 5.634858 8.109896 38 H 8.052712 10.292033 5.827884 3.491097 9.109000 39 H 6.620933 8.673350 4.887668 3.492378 7.487727 40 H 5.162725 7.232029 2.525350 5.645729 6.252286 41 H 4.127906 4.409637 4.938402 10.682747 4.473095 42 H 7.027905 6.028084 8.283968 14.885431 6.964819 43 H 6.654170 5.950554 7.440803 14.657757 6.873259 44 H 3.262268 3.969362 4.037317 10.875491 4.124862 45 H 2.521344 4.195834 2.736878 9.113716 3.755221 46 H 5.644362 6.908243 3.002444 9.651949 6.641674 47 H 6.655742 7.875157 3.486567 10.576217 7.731664 48 H 6.075220 6.861186 4.184999 11.331885 6.939208 11 12 13 14 15 11 C 0.000000 12 C 2.522841 0.000000 13 C 3.345399 1.553567 0.000000 14 C 4.760677 2.549381 1.563865 0.000000 15 C 5.838816 3.921364 2.560217 1.535517 0.000000 16 C 5.442641 2.967927 2.521233 1.506458 2.487537 17 C 7.220235 4.774665 4.810321 3.917142 4.684118 18 C 6.666977 4.354967 4.256413 3.668946 4.359852 19 C 10.327276 8.891724 8.889398 8.909605 9.277396 20 C 7.370344 5.318376 5.261424 4.931471 5.495297 21 C 8.338986 6.338224 6.492064 6.137597 6.787289 22 C 9.209442 7.409824 7.554154 7.334078 7.902712 23 C 9.212570 7.603337 7.588011 7.528251 7.942773 24 C 8.345293 6.779572 6.570008 6.589289 6.879422 25 C 7.381422 5.594346 5.322410 5.229895 5.568328 26 C 3.218215 2.512363 1.526216 2.538090 3.003672 27 C 3.604200 3.567578 2.533087 3.629269 3.682462 28 C 4.236409 4.702376 3.806423 4.779021 4.685278 29 C 4.540035 5.064180 4.350951 5.133799 5.126537 30 C 4.234175 4.383320 3.849063 4.427636 4.659300 31 C 3.577214 3.107876 2.563011 3.125081 3.625402 32 H 3.131737 4.461305 5.200997 6.635786 7.615199 33 H 1.080482 2.855220 3.537742 4.813278 5.837707 34 H 4.370938 2.654356 1.924570 2.489272 3.077245 35 H 4.874035 2.750380 2.166528 1.092137 2.154571 36 H 8.144323 5.732697 5.869348 4.953820 5.684025 37 H 8.577428 6.487422 6.781174 6.303473 7.067237 38 H 10.037207 8.262148 8.510548 8.263508 8.883171 39 H 8.598604 7.242870 6.914779 7.064584 7.216527 40 H 6.848799 5.128800 4.619429 4.608381 4.789610 41 H 3.909827 3.807484 2.725245 3.871176 3.833244 42 H 5.363576 6.108749 5.433803 6.185480 6.094454 43 H 4.889789 5.066412 4.698347 5.102190 5.372367 44 H 2.734646 1.090392 2.190292 2.808517 4.227334 45 H 3.309267 1.090328 2.180530 2.761476 4.198248 46 H 6.021818 4.220149 2.781443 2.169401 1.092015 47 H 6.795409 4.715577 3.510944 2.171635 1.092362 48 H 5.800487 4.242502 2.824804 2.173967 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226563 1.365987 0.000000 19 C 7.734987 6.613764 5.702313 0.000000 20 C 3.596556 2.537534 1.474689 4.227706 0.000000 21 C 4.716952 3.034840 2.503554 3.719638 1.400221 22 C 5.972916 4.411676 3.775468 2.453578 2.420863 23 C 6.316473 5.202789 4.266834 1.435486 2.792220 24 C 5.538405 4.939310 3.764775 2.453890 2.420966 25 C 4.155779 3.756604 2.486830 3.720235 1.399826 26 C 3.866625 6.243141 5.748846 10.259842 6.750061 27 C 4.882326 7.241217 6.555605 10.499927 7.364989 28 C 6.138011 8.535035 7.909639 11.835920 8.746539 29 C 6.585694 8.991312 8.551645 12.881084 9.539853 30 C 5.874057 8.213779 7.955375 12.694978 9.080173 31 C 4.527617 6.847937 6.598177 11.452023 7.747462 32 H 6.809931 8.017597 7.114933 8.890087 7.193855 33 H 5.698007 7.609683 7.193023 11.232941 8.048627 34 H 2.454540 4.196912 3.177103 7.072760 3.773568 35 H 2.120014 4.267135 4.329048 9.790221 5.699057 36 H 3.489784 1.079772 2.208717 6.611379 2.940007 37 H 4.822900 2.753628 2.729191 4.584805 2.161090 38 H 6.859595 5.077262 4.648676 2.675241 3.403695 39 H 6.179861 5.875669 4.633382 2.675762 3.403951 40 H 3.778448 4.022934 2.686424 4.593757 2.150873 41 H 4.904321 7.144040 6.284356 9.742260 6.906705 42 H 7.650908 10.059132 9.629509 13.899816 10.611785 43 H 6.517562 8.772621 8.654702 13.586502 9.854562 44 H 3.356972 5.096248 4.951672 9.788356 6.059785 45 H 2.578770 3.930127 3.508417 8.030171 4.422946 46 H 2.771860 4.806201 4.202798 8.590949 5.103265 47 H 2.697485 4.501147 4.416740 9.468370 5.611649 48 H 3.440350 5.716552 5.412674 10.250078 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407649 1.399668 0.000000 24 C 2.789127 2.426586 1.399115 0.000000 25 C 2.414321 2.789101 2.407617 1.386125 0.000000 26 C 8.006253 9.042961 8.998902 7.905659 6.703354 27 C 8.679728 9.582181 9.339039 8.133320 7.057964 28 C 10.062933 10.965524 10.699659 9.473828 8.422846 29 C 10.818742 11.821015 11.682057 10.511722 9.379255 30 C 10.293855 11.396637 11.420247 10.344015 9.121973 31 C 8.937281 10.064465 10.148191 9.122549 7.868136 32 H 7.951528 8.384716 8.109075 7.360620 6.872794 33 H 9.046065 10.003981 10.065718 9.180513 8.133382 34 H 5.092787 5.979244 5.819116 4.709957 3.527836 35 H 6.793323 8.061438 8.385800 7.534726 6.162450 36 H 2.942643 4.261958 5.272371 5.281361 4.281189 37 H 1.084412 2.133431 3.385720 3.873302 3.401901 38 H 2.146906 1.083869 2.157478 3.408335 3.872944 39 H 3.873103 3.408449 2.156920 1.083983 2.147662 40 H 3.395602 3.872655 3.390808 2.142496 1.083570 41 H 8.240150 9.027680 8.652590 7.394124 6.420597 42 H 11.896766 12.887905 12.720966 11.531000 10.420442 43 H 11.021208 12.176159 12.283153 11.253288 9.998516 44 H 6.997095 8.149409 8.469807 7.717788 6.493633 45 H 5.341272 6.428888 6.724662 6.024229 4.851319 46 H 6.462010 7.449129 7.319519 6.159779 4.928313 47 H 6.817008 7.974507 8.117364 7.144795 5.828469 48 H 7.844315 8.946466 8.938399 7.824985 6.542882 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405808 1.385327 0.000000 29 C 2.825140 2.428871 1.384964 0.000000 30 C 2.442993 2.785983 2.380805 1.390394 0.000000 31 C 1.394872 2.378970 2.720557 2.394028 1.384297 32 H 5.561982 5.495587 6.274283 7.042144 7.095127 33 H 3.048009 3.539334 3.914212 3.897556 3.446151 34 H 3.196841 3.609048 4.993423 5.876949 5.635028 35 H 2.758253 4.039952 4.998494 5.055452 4.099246 36 H 7.296767 8.316393 9.605164 10.031047 9.209018 37 H 8.304696 9.118856 10.487640 11.129037 10.479828 38 H 10.014265 10.598287 11.982494 12.807836 12.337736 39 H 8.132882 8.176144 9.463662 10.594390 10.568284 40 H 5.898936 6.138764 7.481946 8.487291 8.321040 41 H 2.145985 1.081634 2.146039 3.402906 3.867511 42 H 3.908119 3.404802 2.147613 1.083162 2.162271 43 H 3.410094 3.868881 3.377354 2.162248 1.083392 44 H 2.751924 3.991940 4.927358 4.986497 4.057994 45 H 3.461321 4.469273 5.690155 6.121471 5.430664 46 H 3.332388 3.678463 4.770912 5.476452 5.248640 47 H 4.010375 4.743145 5.667041 5.990380 5.426048 48 H 2.668914 3.205933 3.956928 4.271379 3.876216 31 32 33 34 35 31 C 0.000000 32 H 6.402817 0.000000 33 H 2.984593 4.162571 0.000000 34 H 4.434908 5.020961 4.936097 0.000000 35 H 2.823616 7.125713 4.719727 3.491953 0.000000 36 H 7.845545 8.831342 8.538812 5.237079 5.212218 37 H 9.101140 8.409308 9.218227 5.623262 6.806128 38 H 10.990952 9.130980 10.835965 6.999956 8.928254 39 H 9.423233 7.408682 9.460173 4.996392 8.072287 40 H 7.125179 6.520381 7.560696 2.753198 5.623810 41 H 3.366997 5.156457 4.121215 3.169263 4.522478 42 H 3.386793 7.801039 4.659603 6.930334 6.062772 43 H 2.135578 7.887897 3.963523 6.556624 4.571927 44 H 2.820854 5.160784 2.697762 3.633295 2.563536 45 H 4.113529 4.604311 3.797402 2.539372 3.069881 46 H 4.259131 7.388399 6.178210 2.649076 3.061372 47 H 4.433100 8.585625 6.758495 3.890618 2.512766 48 H 3.077251 7.833897 5.640299 3.743981 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.336678 0.000000 38 H 4.726993 2.457510 0.000000 39 H 6.291737 4.957243 4.303272 0.000000 40 H 4.747339 4.297995 4.956506 2.472220 0.000000 41 H 8.219779 8.790797 10.066099 7.334447 5.456684 42 H 11.094978 12.212112 13.879224 11.572924 9.508786 43 H 9.718786 11.123457 13.085474 11.529975 9.239135 44 H 5.986397 7.000399 8.945649 8.242458 6.075940 45 H 4.835703 5.446742 7.240931 6.598893 4.560914 46 H 5.817071 6.899512 8.476125 6.381022 4.040890 47 H 5.393110 7.007501 8.908415 7.555802 5.157598 48 H 6.714357 8.125976 9.937007 8.086083 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950493 2.518623 0.000000 44 H 4.474722 5.983418 4.537856 0.000000 45 H 4.538661 7.176630 6.087085 1.772046 0.000000 46 H 3.518024 6.436391 6.083115 4.762140 4.410747 47 H 4.911958 6.909908 6.006545 4.907756 4.852593 48 H 3.563845 5.172666 4.574488 4.424492 4.755952 46 47 48 46 H 0.000000 47 H 1.775996 0.000000 48 H 1.774570 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729788 0.0655447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4983777021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4559219074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000070 0.000024 -0.000025 Rot= 1.000000 -0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2370 82. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 -0.000002422 0.000003875 0.000000333 2 9 0.000001242 0.000002331 0.000001746 3 9 0.000001497 -0.000001311 -0.000002289 4 8 0.000000604 0.000000182 -0.000001768 5 7 0.000002773 -0.000000464 -0.000001240 6 7 0.000001421 0.000001285 -0.000003299 7 7 0.000001877 0.000003619 0.000003837 8 7 -0.000003329 -0.000001456 0.000006074 9 7 0.000003399 -0.000005973 0.000000820 10 6 0.000006505 -0.000004452 0.000001822 11 6 -0.000004082 -0.000008168 -0.000001867 12 6 -0.000000805 0.000001048 0.000001598 13 6 -0.000002570 0.000003820 0.000000644 14 6 -0.000000016 0.000003781 -0.000002764 15 6 -0.000003467 0.000004400 0.000001353 16 6 0.000002059 -0.000003530 0.000001872 17 6 0.000000143 -0.000000624 0.000001329 18 6 0.000003407 0.000002242 -0.000006549 19 6 -0.000007696 0.000003388 -0.000006955 20 6 -0.000000666 0.000001157 0.000000602 21 6 -0.000001262 0.000000946 -0.000003147 22 6 0.000007781 -0.000006365 0.000001264 23 6 0.000000383 -0.000002801 0.000001329 24 6 0.000000060 -0.000002869 0.000004440 25 6 -0.000002294 -0.000000268 -0.000003331 26 6 0.000000457 -0.000003860 -0.000003330 27 6 -0.000000280 0.000000865 -0.000003776 28 6 -0.000004989 0.000001471 0.000005513 29 6 -0.000000100 -0.000000498 -0.000002306 30 6 0.000000956 0.000001787 0.000000582 31 6 -0.000002740 0.000001473 0.000000594 32 1 0.000003459 -0.000002493 -0.000001258 33 1 0.000002999 0.000000376 0.000000597 34 1 -0.000004812 0.000000843 0.000002054 35 1 0.000001345 0.000002389 -0.000000164 36 1 0.000001897 0.000001180 0.000002131 37 1 0.000001183 -0.000000161 -0.000001158 38 1 0.000002128 -0.000001412 -0.000001859 39 1 -0.000001894 -0.000001566 -0.000000411 40 1 -0.000002379 -0.000000507 0.000000295 41 1 -0.000001254 -0.000000048 -0.000000435 42 1 -0.000000918 0.000000981 0.000000989 43 1 -0.000000334 0.000001975 0.000002127 44 1 0.000001140 -0.000002287 0.000002032 45 1 0.000002370 0.000002860 -0.000000607 46 1 0.000000571 -0.000001244 0.000000026 47 1 -0.000001966 0.000001952 0.000000304 48 1 -0.000001379 0.000002131 0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008168 RMS 0.000002738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008456 RMS 0.000001649 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= 2.04D-09 DEPred=-1.58D-10 R=-1.29D+01 Trust test=-1.29D+01 RLast= 5.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00254 0.00284 0.00430 0.00573 Eigenvalues --- 0.00802 0.00898 0.01128 0.01509 0.01614 Eigenvalues --- 0.01795 0.01885 0.01941 0.01994 0.02063 Eigenvalues --- 0.02104 0.02133 0.02158 0.02167 0.02200 Eigenvalues --- 0.02209 0.02211 0.02224 0.02246 0.02258 Eigenvalues --- 0.02264 0.02303 0.02331 0.02428 0.02501 Eigenvalues --- 0.02784 0.03220 0.03591 0.04298 0.04486 Eigenvalues --- 0.04735 0.04983 0.05104 0.05488 0.05571 Eigenvalues --- 0.05601 0.05927 0.06425 0.06757 0.07146 Eigenvalues --- 0.08272 0.08365 0.08720 0.08967 0.12313 Eigenvalues --- 0.14216 0.14661 0.15032 0.15147 0.15671 Eigenvalues --- 0.15891 0.15915 0.15949 0.15994 0.16004 Eigenvalues --- 0.16015 0.16050 0.16123 0.17231 0.18721 Eigenvalues --- 0.19417 0.19680 0.20634 0.21065 0.21936 Eigenvalues --- 0.22196 0.22544 0.22890 0.23304 0.23660 Eigenvalues --- 0.24036 0.24551 0.24624 0.24853 0.25036 Eigenvalues --- 0.25125 0.25520 0.25658 0.26307 0.26852 Eigenvalues --- 0.27337 0.28535 0.29449 0.30042 0.30712 Eigenvalues --- 0.32008 0.33300 0.33961 0.34385 0.34440 Eigenvalues --- 0.34545 0.34757 0.34875 0.35273 0.35383 Eigenvalues --- 0.35475 0.35517 0.35526 0.35576 0.35617 Eigenvalues --- 0.35632 0.35802 0.36124 0.36282 0.36988 Eigenvalues --- 0.38107 0.39465 0.40287 0.41608 0.42871 Eigenvalues --- 0.43103 0.43675 0.43970 0.45695 0.46141 Eigenvalues --- 0.46660 0.46866 0.47135 0.47450 0.48072 Eigenvalues --- 0.48312 0.49041 0.49258 0.50382 0.51844 Eigenvalues --- 0.52984 0.53093 0.53885 0.56466 0.59670 Eigenvalues --- 0.64128 0.66588 1.28226 Eigenvalue 1 is 6.31D-09 Eigenvector: D75 D76 D73 D74 D18 1 0.38515 0.37526 0.36907 0.35917 -0.23009 D19 D17 D13 D63 D67 1 -0.21957 -0.19721 0.18516 -0.15665 -0.14738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.24933543D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01410 -0.07262 -0.11470 0.96730 0.20593 Iteration 1 RMS(Cart)= 0.00012187 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 3.27559 0.00000 0.00001 -0.00001 0.00000 3.27559 R2 3.24667 0.00000 0.00001 0.00000 0.00001 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00001 0.00000 0.00001 2.54118 R5 2.65379 0.00000 0.00000 -0.00001 0.00000 2.65379 R6 1.84091 0.00000 0.00001 0.00000 0.00001 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54031 0.00000 -0.00001 0.00000 -0.00001 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49707 0.00000 0.00001 0.00000 0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60716 -0.00001 -0.00002 0.00000 -0.00002 2.60714 R15 2.19176 0.00001 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93582 0.00000 -0.00001 0.00001 -0.00001 2.93581 R19 2.06054 0.00000 -0.00001 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95528 0.00000 -0.00001 0.00000 -0.00001 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90170 R24 2.84679 0.00000 0.00002 0.00000 0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06361 0.00000 0.00001 0.00000 0.00001 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71268 -0.00001 -0.00001 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00001 0.00001 0.00000 0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64499 -0.00001 -0.00001 0.00000 -0.00001 2.64498 R38 2.04822 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 -0.00001 0.00000 -0.00001 2.64394 R40 2.61940 0.00000 0.00001 0.00000 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61789 0.00000 -0.00001 0.00000 -0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86096 -0.00001 -0.00003 -0.00001 -0.00004 1.86092 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11267 0.00000 0.00001 0.00001 0.00002 2.11268 A5 2.25583 0.00000 0.00000 0.00000 -0.00001 2.25582 A6 1.78828 0.00000 0.00001 0.00001 0.00001 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00001 1.78569 A8 1.95774 0.00000 0.00001 0.00000 0.00000 1.95774 A9 2.00904 0.00000 -0.00001 -0.00001 -0.00001 2.00903 A10 2.12273 0.00000 0.00001 0.00000 0.00001 2.12274 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14435 0.00000 0.00001 0.00000 0.00001 2.14436 A14 2.20986 0.00000 -0.00001 0.00001 -0.00001 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90090 0.00000 0.00001 0.00000 0.00001 1.90090 A17 1.86005 0.00000 -0.00001 0.00001 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 -0.00001 1.93121 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89719 0.00000 -0.00001 0.00000 -0.00001 1.89718 A21 1.91368 0.00000 -0.00001 0.00001 0.00000 1.91367 A22 1.92945 0.00000 -0.00001 0.00000 -0.00001 1.92943 A23 1.86952 0.00000 0.00001 0.00000 0.00001 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00001 1.91509 A25 1.90803 0.00000 0.00002 -0.00001 0.00001 1.90804 A26 1.92750 0.00000 -0.00001 0.00000 0.00000 1.92750 A27 1.94404 0.00000 -0.00001 0.00000 -0.00001 1.94403 A28 1.92665 0.00000 0.00001 0.00000 0.00001 1.92666 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91487 0.00000 -0.00001 0.00000 -0.00001 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88990 0.00000 0.00001 0.00000 0.00001 1.88991 A33 1.92272 0.00000 0.00001 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00001 0.00000 0.00001 1.92544 A35 1.92875 0.00000 -0.00001 0.00000 -0.00001 1.92874 A36 1.89872 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 -0.00001 0.00000 0.00000 1.89659 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98475 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14618 0.00000 0.00000 0.00001 0.00000 2.14618 A41 2.15217 0.00000 0.00001 0.00000 0.00000 2.15217 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10982 0.00000 0.00001 0.00000 0.00002 2.10984 A44 2.24719 0.00000 -0.00002 0.00000 -0.00001 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08173 0.00000 0.00002 0.00000 0.00002 2.08174 A47 2.20847 0.00000 -0.00002 0.00000 -0.00002 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 -0.00001 0.00000 0.00000 2.07936 A51 2.10632 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 -0.00001 0.00000 -0.00001 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09585 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00001 0.00000 0.00000 2.08798 A61 2.09559 0.00000 -0.00001 0.00000 -0.00001 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08521 0.00000 -0.00001 0.00000 -0.00001 2.08520 A65 2.09165 0.00000 0.00001 0.00000 0.00001 2.09166 A66 2.09917 0.00000 0.00001 0.00000 0.00000 2.09917 A67 2.13979 0.00000 -0.00001 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13815 0.00000 0.00001 0.00000 0.00000 2.13816 A75 2.06209 0.00000 -0.00001 0.00000 0.00000 2.06209 A76 2.10239 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11870 0.00000 0.00000 0.00000 0.00000 2.11870 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11834 0.00000 0.00001 0.00000 0.00001 2.11835 A80 2.08324 0.00000 -0.00001 0.00000 -0.00001 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00001 0.00000 0.00001 3.14141 A85 3.14198 0.00000 0.00002 0.00001 0.00003 3.14201 D1 0.00023 0.00000 -0.00001 0.00000 -0.00001 0.00022 D2 3.12769 0.00000 0.00000 -0.00001 -0.00001 3.12768 D3 0.00808 0.00000 0.00001 0.00000 0.00001 0.00809 D4 -3.11298 0.00000 -0.00001 0.00001 -0.00001 -3.11298 D5 1.26202 0.00000 0.00000 0.00000 0.00000 1.26202 D6 -0.85161 0.00000 0.00001 -0.00001 0.00000 -0.85161 D7 -2.95252 0.00000 0.00002 -0.00001 0.00001 -2.95251 D8 0.00515 0.00000 0.00000 -0.00001 0.00000 0.00515 D9 3.08643 0.00000 0.00009 0.00004 0.00012 3.08656 D10 -0.00618 0.00000 -0.00002 0.00001 -0.00001 -0.00619 D11 -3.14045 0.00000 0.00001 -0.00001 0.00000 -3.14045 D12 -3.08104 0.00000 -0.00012 -0.00004 -0.00015 -3.08120 D13 0.06788 0.00000 -0.00009 -0.00006 -0.00015 0.06773 D14 -1.58409 0.00000 0.00004 0.00001 0.00005 -1.58404 D15 2.55743 0.00000 0.00004 0.00002 0.00006 2.55748 D16 0.51361 0.00000 0.00005 0.00002 0.00006 0.51367 D17 1.48411 0.00000 0.00014 0.00006 0.00021 1.48432 D18 -0.65755 0.00000 0.00014 0.00007 0.00021 -0.65734 D19 -2.70138 0.00000 0.00015 0.00007 0.00022 -2.70116 D20 -0.00265 0.00000 0.00002 0.00000 0.00002 -0.00263 D21 3.13198 0.00000 0.00002 0.00000 0.00002 3.13200 D22 -0.00088 0.00000 -0.00003 0.00000 -0.00003 -0.00091 D23 -3.13538 0.00000 -0.00003 0.00000 -0.00003 -3.13541 D24 0.00419 0.00000 0.00003 -0.00001 0.00002 0.00421 D25 3.13811 0.00000 0.00000 0.00001 0.00002 3.13813 D26 -0.00849 0.00000 0.00001 0.00000 0.00000 -0.00849 D27 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D28 0.01512 0.00000 0.00000 0.00000 0.00001 0.01513 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.95108 0.00000 0.00012 -0.00001 0.00011 0.95119 D31 3.07336 0.00000 0.00010 0.00000 0.00010 3.07345 D32 -1.09355 0.00000 0.00011 0.00000 0.00010 -1.09345 D33 3.07543 0.00000 0.00013 -0.00002 0.00012 3.07555 D34 -1.08548 0.00000 0.00011 -0.00001 0.00010 -1.08538 D35 1.03080 0.00000 0.00012 -0.00001 0.00011 1.03090 D36 -1.11256 0.00000 0.00012 -0.00001 0.00011 -1.11245 D37 1.00972 0.00000 0.00010 -0.00001 0.00009 1.00981 D38 3.12599 0.00000 0.00011 -0.00001 0.00010 3.12609 D39 -1.04167 0.00000 -0.00003 -0.00002 -0.00005 -1.04172 D40 1.09012 0.00000 -0.00004 -0.00002 -0.00006 1.09006 D41 -3.12998 0.00000 -0.00002 -0.00002 -0.00004 -3.13002 D42 3.12872 0.00000 -0.00001 -0.00003 -0.00004 3.12869 D43 -1.02267 0.00000 -0.00002 -0.00003 -0.00005 -1.02272 D44 1.04041 0.00000 0.00000 -0.00003 -0.00003 1.04038 D45 1.02421 0.00000 -0.00003 -0.00002 -0.00005 1.02416 D46 -3.12719 0.00000 -0.00004 -0.00002 -0.00007 -3.12725 D47 -1.06410 0.00000 -0.00002 -0.00002 -0.00005 -1.06415 D48 -0.02905 0.00000 -0.00003 0.00001 -0.00001 -0.02906 D49 -3.13862 0.00000 0.00001 0.00001 0.00001 -3.13861 D50 2.04325 0.00000 -0.00003 0.00002 -0.00001 2.04324 D51 -1.06632 0.00000 0.00001 0.00001 0.00002 -1.06630 D52 -2.13120 0.00000 -0.00001 0.00001 0.00000 -2.13120 D53 1.04241 0.00000 0.00002 0.00001 0.00003 1.04244 D54 1.00675 0.00000 0.00003 -0.00001 0.00003 1.00677 D55 3.10328 0.00000 0.00004 -0.00001 0.00004 3.10332 D56 -1.08925 0.00000 0.00004 -0.00001 0.00003 -1.08922 D57 -1.13183 0.00000 0.00003 0.00000 0.00003 -1.13181 D58 0.96471 0.00000 0.00004 0.00000 0.00004 0.96474 D59 3.05536 0.00000 0.00004 0.00000 0.00003 3.05539 D60 3.08471 0.00000 0.00002 -0.00001 0.00001 3.08473 D61 -1.10193 0.00000 0.00003 -0.00001 0.00002 -1.10191 D62 0.98872 0.00000 0.00003 -0.00001 0.00002 0.98874 D63 2.36960 0.00000 0.00001 0.00005 0.00006 2.36966 D64 -0.78748 0.00000 0.00002 0.00004 0.00006 -0.78742 D65 -1.76473 0.00000 0.00000 0.00004 0.00005 -1.76468 D66 1.36138 0.00000 0.00001 0.00004 0.00005 1.36143 D67 0.30958 0.00000 0.00001 0.00004 0.00005 0.30963 D68 -2.84750 0.00000 0.00001 0.00004 0.00005 -2.84745 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00002 -0.01466 D70 3.13769 0.00000 -0.00001 0.00000 -0.00001 3.13768 D71 3.10434 0.00000 0.00002 -0.00001 0.00001 3.10435 D72 -0.02651 0.00000 0.00002 0.00000 0.00002 -0.02649 D73 2.83196 0.00000 0.00008 -0.00012 -0.00004 2.83192 D74 -0.30745 0.00000 0.00006 -0.00011 -0.00005 -0.30750 D75 -0.32087 0.00000 0.00007 -0.00012 -0.00005 -0.32091 D76 2.82291 0.00000 0.00006 -0.00012 -0.00006 2.82285 D77 3.13248 0.00000 -0.00002 0.00000 -0.00002 3.13245 D78 -0.02775 0.00000 -0.00001 0.00000 -0.00002 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 -0.00001 -0.01129 D80 3.11167 0.00000 0.00001 -0.00001 0.00000 3.11167 D81 -3.13611 0.00000 0.00001 0.00000 0.00001 -3.13609 D82 -0.00094 0.00000 0.00001 0.00000 0.00001 -0.00092 D83 0.00763 0.00000 -0.00001 0.00000 0.00000 0.00762 D84 -3.14039 0.00000 -0.00001 0.00000 0.00000 -3.14039 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13919 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00001 -3.11593 D88 0.01598 0.00000 -0.00001 0.00000 -0.00001 0.01597 D89 3.13809 0.00000 -0.00001 0.00000 -0.00001 3.13809 D90 0.00049 0.00000 -0.00001 0.00000 -0.00001 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00001 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13517 0.00000 0.00001 0.00000 0.00001 -3.13517 D99 3.13845 0.00000 0.00001 0.00000 0.00001 3.13846 D100 0.00330 0.00000 0.00001 0.00000 0.00001 0.00331 D101 -3.10957 0.00000 0.00002 0.00000 0.00002 -3.10955 D102 0.02704 0.00000 0.00001 0.00000 0.00001 0.02705 D103 0.00172 0.00000 -0.00001 0.00000 -0.00001 0.00171 D104 3.13833 0.00000 -0.00002 0.00001 -0.00002 3.13831 D105 -0.02230 0.00000 0.00000 0.00001 0.00000 -0.02230 D106 3.10859 0.00000 -0.00002 0.00000 -0.00002 3.10857 D107 -3.13283 0.00000 0.00003 0.00000 0.00003 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13925 0.00000 -0.00001 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 -0.00001 0.00000 -0.00001 -0.00037 D111 0.00268 0.00000 0.00001 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00001 0.00000 0.00000 -3.13694 D113 -3.14049 0.00000 0.00002 0.00000 0.00002 -3.14047 D114 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D115 -0.00088 0.00000 0.00002 0.00000 0.00002 -0.00086 D116 3.14015 0.00000 0.00000 0.00000 -0.00001 3.14014 D117 0.00069 0.00000 -0.00002 0.00000 -0.00002 0.00067 D118 3.14119 0.00000 -0.00002 0.00000 -0.00002 3.14117 D119 -3.14033 0.00000 0.00001 0.00000 0.00001 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13182 0.00000 -0.00002 0.00000 -0.00002 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00871 0.00000 -0.00001 0.00000 -0.00002 -0.00872 D124 -3.13978 0.00000 0.00001 0.00000 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000609 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-2.045414D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927157 6.676596 2 9 0 -2.008196 10.811997 2.835784 3 9 0 2.410664 9.471137 -0.001239 4 8 0 1.072946 8.393569 4.469805 5 7 0 1.117554 11.168653 5.085061 6 7 0 2.150445 10.905430 5.917315 7 7 0 2.702056 12.547940 4.464240 8 7 0 -0.511194 7.358223 6.485998 9 7 0 3.789651 4.282814 11.979328 10 6 0 3.071506 11.757079 5.506414 11 6 0 1.466661 12.143184 4.227466 12 6 0 -0.105009 10.395915 5.144852 13 6 0 -0.064667 9.168947 4.192759 14 6 0 -1.365148 8.319004 4.371656 15 6 0 -1.373285 7.103742 3.433106 16 6 0 -1.499148 7.858950 5.799883 17 6 0 -2.209206 7.235518 8.040130 18 6 0 -0.890806 7.007252 7.765106 19 6 0 2.997933 4.745166 11.268962 20 6 0 0.109874 6.429472 8.681359 21 6 0 -0.108260 6.399142 10.064151 22 6 0 0.832938 5.844484 10.916436 23 6 0 2.017688 5.317025 10.389930 24 6 0 2.251506 5.349701 9.010881 25 6 0 1.300870 5.903182 8.167494 26 6 0 0.061711 9.652641 2.750742 27 6 0 1.187195 9.326255 1.996252 28 6 0 1.312116 9.800827 0.700760 29 6 0 0.351409 10.601320 0.105462 30 6 0 -0.777090 10.933131 0.846806 31 6 0 -0.900369 10.457886 2.141109 32 1 0 4.041847 11.814075 5.979024 33 1 0 0.798855 12.522227 3.467333 34 1 0 0.906271 7.948046 5.319947 35 1 0 -2.219966 8.956347 4.135349 36 1 0 -2.757689 7.021791 8.945335 37 1 0 -1.011471 6.826373 10.485613 38 1 0 0.658387 5.826458 11.986003 39 1 0 3.170350 4.941291 8.605983 40 1 0 1.475780 5.924867 7.098355 41 1 0 1.960850 8.706560 2.429113 42 1 0 0.483731 10.955159 -0.909687 43 1 0 -1.560702 11.556296 0.432856 44 1 0 -0.945943 11.045321 4.899800 45 1 0 -0.211104 10.061065 6.177049 46 1 0 -0.493716 6.482391 3.614176 47 1 0 -2.269549 6.501870 3.599588 48 1 0 -1.364740 7.426128 2.389523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903445 0.000000 3 F 8.727877 5.419680 0.000000 4 O 4.649576 4.244084 4.789664 0.000000 5 N 5.471389 3.867397 5.515809 2.842820 0.000000 6 N 5.991711 5.176761 6.095424 3.092852 1.352330 7 N 7.660200 5.277485 5.430666 4.462380 2.190547 8 N 2.553208 5.243437 7.421988 2.765226 4.374337 9 N 9.348967 12.643166 13.128377 8.981744 10.103752 10 C 7.267367 5.816255 5.999708 4.047469 2.083678 11 C 6.607631 3.972842 5.090474 3.778010 1.344268 12 C 4.096451 3.021099 5.802248 2.419226 1.447535 13 C 4.035595 2.884146 4.879365 1.404325 2.488509 14 C 2.848836 2.997903 5.891212 2.441208 3.846200 15 C 3.717713 3.809338 5.631834 2.953378 5.045467 16 C 1.733369 4.214914 7.179053 2.944587 4.279280 17 C 1.718070 6.317976 9.539644 4.986063 5.938798 18 C 2.539659 6.326362 8.791277 4.078873 5.341668 19 C 8.191762 11.531967 12.235078 7.952670 9.112500 20 C 3.986143 7.606805 9.483295 4.745774 6.033956 21 C 4.704413 8.679420 10.821008 6.055551 7.003014 22 C 6.078716 9.901775 11.611953 6.936460 7.901438 23 C 6.760741 10.171901 11.197655 6.738364 7.949430 24 C 6.292531 9.279739 9.911099 5.592451 7.110424 25 C 4.975510 7.967026 8.982770 4.463953 6.104113 26 C 5.265004 2.373996 3.622695 2.358609 2.976935 27 C 6.429329 3.622536 2.346878 2.646020 3.597225 28 C 7.599632 4.074956 1.344733 4.030295 4.596836 29 C 7.843172 3.614801 2.351431 4.943912 5.070035 30 C 6.923304 2.342292 3.608099 4.795637 4.648436 31 C 5.599456 1.354714 4.065251 3.684861 3.639238 32 H 8.067365 6.891091 6.626739 4.774095 3.125257 33 H 6.766936 3.347130 4.892655 4.257452 2.133254 34 H 4.128494 4.781987 5.735680 0.974173 3.236067 35 H 2.848612 2.275335 6.230498 3.357357 4.115251 36 H 2.454015 7.228693 10.618491 6.048629 6.864087 37 H 4.432425 8.683232 11.343714 6.556740 7.249421 38 H 6.777509 10.756057 12.651014 7.953311 8.739159 39 H 7.115024 9.725108 9.756070 5.781462 7.442507 40 H 4.914889 7.361497 7.990887 3.628504 5.628408 41 H 6.571773 4.511272 2.587184 2.247390 3.718482 42 H 8.877355 4.500973 2.596280 5.987308 6.031941 43 H 7.362481 2.555054 4.506447 5.765059 5.382038 44 H 4.131583 2.333020 6.145327 3.360446 2.075464 45 H 3.541397 3.867491 6.737427 2.709983 2.045610 46 H 4.208525 4.652422 5.517178 2.615173 5.169211 47 H 3.467371 4.385076 6.609606 3.938029 5.954659 48 H 4.613126 3.475240 4.914416 3.347511 5.237767 6 7 8 9 10 6 N 0.000000 7 N 2.261314 0.000000 8 N 4.471062 6.430058 0.000000 9 N 9.126557 11.223712 7.624440 0.000000 10 C 1.320037 1.359442 5.757192 9.913575 0.000000 11 C 2.203449 1.321397 5.648781 11.281536 2.088136 12 C 2.437904 3.601952 3.345330 9.962351 3.474729 13 C 3.300937 4.375620 2.955851 9.967985 4.273137 14 C 4.630125 5.868102 2.474425 10.036905 5.726424 15 C 5.748113 6.878295 3.182469 10.375522 6.760793 16 C 4.755456 6.435891 1.302895 8.885138 6.014351 17 C 6.081214 8.070274 2.305131 7.760286 7.399335 18 C 5.278194 7.382655 1.379639 6.862136 6.585018 19 C 8.204098 10.357368 6.482190 1.159830 9.076305 20 C 5.642524 7.870143 2.463314 5.387531 6.872768 21 C 6.527223 8.778645 3.726308 4.831196 7.719545 22 C 7.234653 9.490034 4.871024 3.508662 8.320955 23 C 7.159063 9.373810 5.079608 2.595309 8.150679 24 C 6.359756 8.525819 4.247553 3.509389 7.349026 25 C 5.550457 7.735000 2.868475 4.832153 6.669679 26 C 3.994931 4.276711 4.420940 11.309261 4.591433 27 C 4.335479 4.331862 5.188014 11.483505 4.666988 28 C 5.397721 4.862340 6.539094 12.798154 5.478749 29 C 6.091522 5.321073 7.209230 13.882857 6.156703 30 C 5.855023 5.272371 6.682152 13.748268 6.099388 31 C 4.875191 4.768933 5.351395 12.526705 5.365535 32 H 2.099249 2.151318 6.390761 9.632608 1.080819 33 H 3.231600 2.148641 6.123357 12.218299 3.147736 34 H 3.263578 5.011597 1.927894 8.129893 4.385402 35 H 5.106351 6.101967 3.316542 10.930938 6.141953 36 H 6.952794 8.968130 3.347875 7.718470 8.260063 37 H 6.892443 9.098546 4.065718 5.634861 8.110178 38 H 8.053023 10.292319 5.827888 3.491088 9.109363 39 H 6.621186 8.673780 4.887705 3.492360 7.488129 40 H 5.162948 7.232386 2.525382 5.645727 6.252625 41 H 4.127775 4.409913 4.938353 10.682726 4.473143 42 H 7.027686 6.028019 8.283959 14.885429 6.964626 43 H 6.653986 5.950338 7.440821 14.657791 6.873039 44 H 3.262289 3.969316 4.037292 10.875526 4.124861 45 H 2.521374 4.195803 2.736943 9.113762 3.755228 46 H 5.644405 6.908433 3.002457 9.652002 6.641815 47 H 6.655791 7.875243 3.486620 10.576302 7.731758 48 H 6.075145 6.861213 4.185005 11.331925 6.939195 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345483 1.553563 0.000000 14 C 4.760703 2.549381 1.563860 0.000000 15 C 5.838860 3.921352 2.560201 1.535514 0.000000 16 C 5.442719 2.967976 2.521245 1.506466 2.487532 17 C 7.220360 4.774766 4.810349 3.917152 4.684100 18 C 6.667110 4.355025 4.256418 3.668951 4.359853 19 C 10.327543 8.891791 8.889433 8.909637 9.277450 20 C 7.370519 5.318433 5.261437 4.931487 5.495322 21 C 8.339142 6.338273 6.492070 6.137601 6.787305 22 C 9.209644 7.409888 7.554176 7.334097 7.902745 23 C 9.212820 7.603408 7.588046 7.528286 7.942824 24 C 8.345566 6.779647 6.570053 6.589337 6.879487 25 C 7.381662 5.594418 5.322446 5.229937 5.568382 26 C 3.218292 2.512373 1.526219 2.538085 3.003618 27 C 3.604374 3.567583 2.533091 3.629263 3.682414 28 C 4.236529 4.702375 3.806424 4.779018 4.685228 29 C 4.540050 5.064184 4.350955 5.133804 5.126484 30 C 4.234089 4.383320 3.849064 4.427645 4.659251 31 C 3.577142 3.107878 2.563012 3.125088 3.625354 32 H 3.131749 4.461326 5.201048 6.635869 7.615287 33 H 1.080481 2.855213 3.537853 4.813294 5.837752 34 H 4.371126 2.654319 1.924545 2.489219 3.077238 35 H 4.873975 2.750363 2.166519 1.092136 2.154567 36 H 8.144452 5.732809 5.869380 4.953834 5.684009 37 H 8.577530 6.487451 6.781158 6.303452 7.067227 38 H 10.037392 8.262207 8.510564 8.263521 8.883197 39 H 8.598909 7.242950 6.914836 7.064646 7.216611 40 H 6.849055 5.128873 4.619472 4.608433 4.789673 41 H 3.910075 3.807484 2.725246 3.871167 3.833208 42 H 5.363572 6.108749 5.433806 6.185487 6.094405 43 H 4.889625 5.066403 4.698343 5.102200 5.372324 44 H 2.734592 1.090390 2.190282 2.808465 4.227276 45 H 3.309228 1.090326 2.180533 2.761528 4.198291 46 H 6.021942 4.220158 2.781443 2.169405 1.092019 47 H 6.795434 4.715577 3.510934 2.171637 1.092362 48 H 5.800473 4.242452 2.824760 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431369 0.000000 18 C 2.226560 1.365987 0.000000 19 C 7.735000 6.613737 5.702310 0.000000 20 C 3.596563 2.537522 1.474690 4.227702 0.000000 21 C 4.716947 3.034825 2.503554 3.719629 1.400220 22 C 5.972923 4.411661 3.775474 2.453565 2.420867 23 C 6.316490 5.202770 4.266838 1.435479 2.792222 24 C 5.538433 4.939293 3.764779 2.453884 2.420966 25 C 4.155804 3.756591 2.486832 3.720233 1.399825 26 C 3.866636 6.243171 5.748845 10.259863 6.750064 27 C 4.882319 7.241214 6.555574 10.499920 7.364960 28 C 6.138009 8.535038 7.909609 11.835903 8.746507 29 C 6.585711 8.991347 8.551641 12.881086 9.539846 30 C 5.874090 8.213843 7.955397 12.695001 9.080192 31 C 4.527652 6.848004 6.598205 11.452058 7.747489 32 H 6.810120 8.017919 7.115245 8.890596 7.194233 33 H 5.698049 7.609744 7.193105 11.233167 8.048753 34 H 2.454449 4.196820 3.177009 7.072784 3.773514 35 H 2.120031 4.267163 4.329061 9.790248 5.699075 36 H 3.489789 1.079773 2.208711 6.611313 2.939974 37 H 4.822873 2.753608 2.729182 4.584799 2.161082 38 H 6.859596 5.077249 4.648682 2.675222 3.403699 39 H 6.179898 5.875652 4.633385 2.675752 3.403950 40 H 3.778479 4.022919 2.686419 4.593758 2.150867 41 H 4.904296 7.144008 6.284299 9.742234 6.906651 42 H 7.650925 10.059168 9.629505 13.899810 10.611776 43 H 6.517602 8.772702 8.654736 13.586532 9.854591 44 H 3.356955 5.096284 4.951669 9.788378 6.059786 45 H 2.578880 3.930293 3.508517 8.030211 4.423016 46 H 2.771845 4.806160 4.202783 8.591002 5.103280 47 H 2.697496 4.501144 4.416774 9.468458 5.611711 48 H 3.440343 5.716539 5.412667 10.250118 6.538732 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399662 0.000000 24 C 2.789121 2.426578 1.399112 0.000000 25 C 2.414318 2.789102 2.407620 1.386129 0.000000 26 C 8.006254 9.042976 8.998923 7.905684 6.703369 27 C 8.679700 9.582166 9.339030 8.133312 7.057944 28 C 10.062903 10.965505 10.699642 9.473811 8.422819 29 C 10.818738 11.821020 11.682061 10.511725 9.379250 30 C 10.293874 11.396664 11.420274 10.344042 9.121994 31 C 8.937306 10.064501 10.148229 9.122590 7.868170 32 H 7.951928 8.385174 8.109561 7.361088 6.873210 33 H 9.046162 10.004126 10.065925 9.180755 8.133590 34 H 5.092725 5.979217 5.819128 4.709995 3.527846 35 H 6.793327 8.061454 8.385831 7.534771 6.162491 36 H 2.942604 4.261912 5.272315 5.281308 4.281148 37 H 1.084411 2.133438 3.385719 3.873295 3.401893 38 H 2.146912 1.083867 2.157468 3.408324 3.872943 39 H 3.873095 3.408437 2.156913 1.083982 2.147664 40 H 3.395595 3.872654 3.390812 2.142504 1.083569 41 H 8.240097 9.027641 8.652560 7.394096 6.420554 42 H 11.896759 12.887906 12.720964 11.530996 10.420432 43 H 11.021238 12.176196 12.283188 11.253323 9.998546 44 H 6.997087 8.149419 8.469830 7.717821 6.493658 45 H 5.341332 6.428947 6.724716 6.024285 4.851384 46 H 6.462019 7.449157 7.319568 6.159842 4.928359 47 H 6.817060 7.974575 8.117451 7.144896 5.828558 48 H 7.844321 8.946487 8.938437 7.825035 6.542919 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405805 1.385324 0.000000 29 C 2.825141 2.428871 1.384964 0.000000 30 C 2.442993 2.785981 2.380803 1.390395 0.000000 31 C 1.394873 2.378970 2.720555 2.394030 1.384297 32 H 5.561932 5.495522 6.274127 7.041934 7.094919 33 H 3.048182 3.539651 3.914510 3.897727 3.446157 34 H 3.196833 3.609062 4.993435 5.876954 5.635018 35 H 2.758263 4.039965 4.998515 5.055482 4.099278 36 H 7.296806 8.316395 9.605174 10.031095 9.209100 37 H 8.304682 9.118815 10.487601 11.129025 10.479837 38 H 10.014278 10.598271 11.982474 12.807842 12.337764 39 H 8.132915 8.176146 9.463650 10.594395 10.568314 40 H 5.898952 6.138744 7.481916 8.487283 8.321057 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083162 2.162272 43 H 3.410091 3.868879 3.377355 2.162252 1.083391 44 H 2.751977 3.991999 4.927426 4.986575 4.058061 45 H 3.461332 4.469256 5.690137 6.121475 5.430684 46 H 3.332342 3.678410 4.770853 5.476393 5.248592 47 H 4.010321 4.743091 5.666978 5.990311 5.425985 48 H 2.668821 3.205857 3.956851 4.271293 3.876129 31 32 33 34 35 31 C 0.000000 32 H 6.402682 0.000000 33 H 2.984583 4.162579 0.000000 34 H 4.434891 5.021195 4.936279 0.000000 35 H 2.823641 7.125731 4.719643 3.491891 0.000000 36 H 7.845628 8.831687 8.538871 5.236983 5.212256 37 H 9.101152 8.409669 9.218258 5.623165 6.806107 38 H 10.990987 9.131439 10.836088 6.999921 8.928264 39 H 9.423278 7.409156 9.460460 4.996465 8.072344 40 H 7.125211 6.520765 7.560933 2.753239 5.623861 41 H 3.366996 5.156459 4.121584 3.169290 4.522483 42 H 3.386794 7.800787 4.659755 6.930340 6.062806 43 H 2.135573 7.887647 3.963406 6.556606 4.571960 44 H 2.820909 5.160790 2.697690 3.633227 2.563460 45 H 4.113558 4.604329 3.797353 2.539292 3.069929 46 H 4.259091 7.388551 6.178343 2.649106 3.061375 47 H 4.433044 8.585742 6.758498 3.890617 2.512759 48 H 3.077159 7.833887 5.640306 3.743966 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336648 0.000000 38 H 4.726951 2.457525 0.000000 39 H 6.291684 4.957234 4.303256 0.000000 40 H 4.747299 4.297982 4.956503 2.472232 0.000000 41 H 8.219745 8.790733 10.066059 7.334430 5.456641 42 H 11.095028 12.212099 13.879226 11.572922 9.508771 43 H 9.718890 11.123477 13.085512 11.530011 9.239161 44 H 5.986449 7.000366 8.945652 8.242503 6.075972 45 H 4.835876 5.446792 7.240985 6.598942 4.560978 46 H 5.817025 6.899495 8.476148 6.381105 4.040947 47 H 5.393108 7.007525 8.908477 7.555919 5.157693 48 H 6.714348 8.125957 9.937023 8.086151 5.700477 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518629 0.000000 44 H 4.474767 5.983497 4.537908 0.000000 45 H 4.538622 7.176631 6.087108 1.772037 0.000000 46 H 3.517982 6.436334 6.083072 4.762107 4.410793 47 H 4.911919 6.909840 6.006486 4.907691 4.852667 48 H 3.563794 5.172590 4.574411 4.424414 4.755957 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319463 0.0729774 0.0655442 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4895845035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4471289646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000039 -0.000026 0.000012 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3666 3569. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 -0.000001473 0.000002278 0.000001227 2 9 0.000000621 0.000001258 0.000001229 3 9 -0.000000532 -0.000000781 -0.000001308 4 8 0.000001064 -0.000000298 -0.000000005 5 7 0.000001934 0.000001923 0.000000527 6 7 0.000002295 -0.000002469 0.000002131 7 7 0.000002266 0.000000229 -0.000001684 8 7 -0.000002873 0.000000657 0.000000412 9 7 0.000000214 -0.000002708 -0.000001593 10 6 -0.000001093 -0.000002863 -0.000001465 11 6 0.000002476 -0.000002132 -0.000000150 12 6 0.000001733 -0.000001337 -0.000000382 13 6 -0.000001570 0.000002651 -0.000000635 14 6 -0.000000605 0.000001625 0.000000010 15 6 -0.000002112 0.000001576 0.000000636 16 6 0.000002055 0.000000185 0.000001046 17 6 0.000000513 0.000001749 0.000000171 18 6 0.000000582 -0.000000219 0.000000565 19 6 -0.000000714 -0.000003302 -0.000002354 20 6 -0.000000213 0.000000037 -0.000000375 21 6 0.000000250 -0.000000631 -0.000000959 22 6 0.000001349 -0.000001619 -0.000000636 23 6 -0.000000056 -0.000001371 -0.000000347 24 6 -0.000000709 -0.000001705 -0.000000616 25 6 -0.000000616 -0.000000710 -0.000000889 26 6 -0.000000410 0.000000363 -0.000000120 27 6 -0.000000261 -0.000000046 -0.000001151 28 6 -0.000002635 0.000000586 0.000001675 29 6 -0.000000620 0.000000583 -0.000000343 30 6 0.000000212 0.000001341 0.000000358 31 6 -0.000000649 0.000001735 0.000001405 32 1 0.000002066 -0.000002442 -0.000001134 33 1 0.000002054 0.000000656 0.000000658 34 1 0.000000375 -0.000001165 0.000000139 35 1 -0.000000429 0.000002111 0.000000955 36 1 0.000000613 0.000001470 0.000001055 37 1 0.000000974 -0.000000071 0.000000256 38 1 0.000001015 -0.000001210 -0.000000669 39 1 -0.000001052 -0.000002134 -0.000001426 40 1 -0.000001137 -0.000000923 -0.000000592 41 1 -0.000001101 -0.000000322 -0.000000633 42 1 -0.000000950 0.000000858 0.000000488 43 1 -0.000000222 0.000001930 0.000001364 44 1 0.000001395 0.000000776 0.000001273 45 1 0.000001509 0.000000223 0.000000520 46 1 -0.000001687 0.000000544 -0.000000062 47 1 -0.000001990 0.000001787 0.000000642 48 1 -0.000001860 0.000001327 0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002472 RMS 0.000000519 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= -1.80D-09 DEPred=-2.05D-09 R= 8.82D-01 Trust test= 8.82D-01 RLast= 6.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00270 0.00317 0.00438 0.00755 Eigenvalues --- 0.00821 0.00919 0.01076 0.01566 0.01634 Eigenvalues --- 0.01820 0.01843 0.01935 0.01986 0.02065 Eigenvalues --- 0.02104 0.02139 0.02163 0.02167 0.02206 Eigenvalues --- 0.02209 0.02215 0.02235 0.02245 0.02253 Eigenvalues --- 0.02262 0.02291 0.02316 0.02438 0.02516 Eigenvalues --- 0.02776 0.03198 0.03595 0.04174 0.04555 Eigenvalues --- 0.04667 0.05087 0.05204 0.05502 0.05590 Eigenvalues --- 0.05710 0.05934 0.06459 0.06959 0.07079 Eigenvalues --- 0.08211 0.08396 0.08852 0.08954 0.12182 Eigenvalues --- 0.13523 0.14305 0.15021 0.15215 0.15668 Eigenvalues --- 0.15850 0.15927 0.15953 0.15983 0.16008 Eigenvalues --- 0.16018 0.16043 0.16109 0.17402 0.18872 Eigenvalues --- 0.19660 0.19803 0.20164 0.21215 0.21851 Eigenvalues --- 0.22090 0.22376 0.22986 0.23119 0.23415 Eigenvalues --- 0.23900 0.24262 0.24693 0.24854 0.25048 Eigenvalues --- 0.25304 0.25498 0.25554 0.25806 0.27256 Eigenvalues --- 0.27800 0.28583 0.29281 0.29887 0.30541 Eigenvalues --- 0.32492 0.33483 0.33601 0.34394 0.34415 Eigenvalues --- 0.34541 0.34738 0.34827 0.34889 0.35365 Eigenvalues --- 0.35430 0.35500 0.35518 0.35572 0.35609 Eigenvalues --- 0.35645 0.35856 0.36025 0.36382 0.36804 Eigenvalues --- 0.38140 0.39511 0.40916 0.41666 0.42922 Eigenvalues --- 0.43166 0.43691 0.44429 0.45688 0.46151 Eigenvalues --- 0.46836 0.47098 0.47394 0.47582 0.48007 Eigenvalues --- 0.48316 0.48932 0.49868 0.50324 0.51694 Eigenvalues --- 0.53022 0.53162 0.54772 0.56601 0.59524 Eigenvalues --- 0.64140 0.65707 1.27676 Eigenvalue 1 is 3.00D-08 Eigenvector: D63 D64 D67 D65 D68 1 0.29753 0.28782 0.28299 0.27806 0.27328 D66 D18 D19 D15 D17 1 0.26835 -0.22029 -0.20801 -0.17599 -0.16823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.34728427D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04589 0.02152 -0.04943 0.24048 0.74155 Iteration 1 RMS(Cart)= 0.00006171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00001 0.00000 0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00001 0.00000 0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86092 0.00000 0.00000 0.00000 0.00001 1.86093 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 -0.00001 0.00000 -0.00001 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 -0.00001 0.00000 -0.00001 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00001 0.00000 0.00001 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90090 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 -0.00001 0.00000 -0.00001 1.86004 A18 1.93121 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 -0.00001 0.00000 -0.00001 1.91367 A22 1.92943 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00001 0.00000 0.00001 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14618 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 -0.00001 0.00000 -0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06209 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11870 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00000 -0.00001 3.14141 A85 3.14201 0.00000 -0.00001 0.00000 -0.00002 3.14199 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12768 0.00000 0.00001 0.00000 0.00001 3.12768 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11298 0.00000 0.00000 0.00000 -0.00001 -3.11299 D5 1.26202 0.00000 0.00001 0.00000 0.00001 1.26202 D6 -0.85161 0.00000 0.00001 0.00000 0.00001 -0.85160 D7 -2.95251 0.00000 0.00001 0.00000 0.00001 -2.95250 D8 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D9 3.08656 0.00000 -0.00004 0.00000 -0.00003 3.08652 D10 -0.00619 0.00000 -0.00001 0.00000 -0.00001 -0.00620 D11 -3.14045 0.00000 0.00001 0.00000 0.00001 -3.14044 D12 -3.08120 0.00000 0.00004 0.00000 0.00004 -3.08116 D13 0.06773 0.00000 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-3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.753355D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927254 6.676616 2 9 0 -2.008213 10.811967 2.835800 3 9 0 2.410641 9.471192 -0.001272 4 8 0 1.072977 8.393578 4.469784 5 7 0 1.117559 11.168665 5.085044 6 7 0 2.150463 10.905451 5.917288 7 7 0 2.702058 12.547929 4.464165 8 7 0 -0.511186 7.358212 6.486004 9 7 0 3.789598 4.282750 11.979361 10 6 0 3.071518 11.757086 5.506351 11 6 0 1.466659 12.143171 4.227419 12 6 0 -0.104989 10.395905 5.144851 13 6 0 -0.064648 9.168947 4.192748 14 6 0 -1.365121 8.318994 4.371654 15 6 0 -1.373246 7.103715 3.433128 16 6 0 -1.499124 7.858965 5.799890 17 6 0 -2.209187 7.235608 8.040153 18 6 0 -0.890799 7.007279 7.765123 19 6 0 2.997888 4.745106 11.268988 20 6 0 0.109868 6.429476 8.681378 21 6 0 -0.108312 6.399055 10.064160 22 6 0 0.832873 5.844378 10.916447 23 6 0 2.017658 5.316987 10.389955 24 6 0 2.251522 5.349752 9.010917 25 6 0 1.300899 5.903252 8.167527 26 6 0 0.061711 9.652645 2.750731 27 6 0 1.187194 9.326280 1.996230 28 6 0 1.312093 9.800861 0.700740 29 6 0 0.351368 10.601340 0.105453 30 6 0 -0.777128 10.933130 0.846809 31 6 0 -0.900387 10.457879 2.141113 32 1 0 4.041868 11.814088 5.978941 33 1 0 0.798843 12.522209 3.467293 34 1 0 0.906316 7.948041 5.319921 35 1 0 -2.219943 8.956326 4.135335 36 1 0 -2.757670 7.021928 8.945369 37 1 0 -1.011552 6.826229 10.485619 38 1 0 0.658283 5.826283 11.986006 39 1 0 3.170393 4.941394 8.606027 40 1 0 1.475847 5.925002 7.098396 41 1 0 1.960864 8.706599 2.429081 42 1 0 0.483675 10.955185 -0.909696 43 1 0 -1.560755 11.556284 0.432871 44 1 0 -0.945942 11.045298 4.899828 45 1 0 -0.211051 10.061041 6.177046 46 1 0 -0.493677 6.482368 3.614215 47 1 0 -2.269510 6.501843 3.599612 48 1 0 -1.364694 7.426080 2.389538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903363 0.000000 3 F 8.727876 5.419680 0.000000 4 O 4.649586 4.244083 4.789670 0.000000 5 N 5.471329 3.867400 5.515804 2.842823 0.000000 6 N 5.991667 5.176764 6.095420 3.092855 1.352332 7 N 7.660140 5.277480 5.430594 4.462350 2.190548 8 N 2.553210 5.243424 7.422029 2.765266 4.374363 9 N 9.348975 12.643179 13.128481 8.981797 10.103822 10 C 7.267317 5.816250 5.999665 4.047447 2.083674 11 C 6.607562 3.972838 5.090422 3.777985 1.344267 12 C 4.096385 3.021106 5.802247 2.419222 1.447535 13 C 4.035574 2.884140 4.879366 1.404329 2.488509 14 C 2.848835 2.997887 5.891216 2.441212 3.846199 15 C 3.717741 3.809346 5.631861 2.953373 5.045469 16 C 1.733372 4.214880 7.179068 2.944605 4.279269 17 C 1.718069 6.317912 9.539663 4.986084 5.938757 18 C 2.539664 6.326333 8.791318 4.078909 5.341672 19 C 8.191770 11.531978 12.235175 7.952723 9.112569 20 C 3.986148 7.606791 9.483354 4.745819 6.033984 21 C 4.704413 8.679435 10.821094 6.055626 7.003109 22 C 6.078719 9.901795 11.612050 6.936535 7.901539 23 C 6.760750 10.171907 11.197743 6.738416 7.949490 24 C 6.292543 9.279720 9.911162 5.592471 7.110422 25 C 4.975522 7.966995 8.982817 4.463963 6.104088 26 C 5.264977 2.373995 3.622695 2.358612 2.976936 27 C 6.429323 3.622536 2.346878 2.646025 3.597222 28 C 7.599616 4.074954 1.344735 4.030300 4.596831 29 C 7.843138 3.614801 2.351431 4.943918 5.070033 30 C 6.923253 2.342293 3.608099 4.795640 4.648435 31 C 5.599403 1.354713 4.065252 3.684863 3.639238 32 H 8.067324 6.891086 6.626689 4.774072 3.125253 33 H 6.766862 3.347130 4.892601 4.257433 2.133256 34 H 4.128520 4.781988 5.735684 0.974172 3.236080 35 H 2.848598 2.275306 6.230483 3.357361 4.115253 36 H 2.454012 7.228617 10.618508 6.048648 6.864032 37 H 4.432423 8.683269 11.343814 6.556837 7.249556 38 H 6.777507 10.756092 12.651125 7.953400 8.739294 39 H 7.115038 9.725076 9.756121 5.781456 7.442469 40 H 4.914908 7.361441 7.990906 3.628466 5.628317 41 H 6.571786 4.511271 2.587184 2.247397 3.718478 42 H 8.877321 4.500973 2.596280 5.987313 6.031940 43 H 7.362414 2.555053 4.506449 5.765061 5.382038 44 H 4.131473 2.333040 6.145343 3.360446 2.075466 45 H 3.541344 3.867506 6.737418 2.709964 2.045605 46 H 4.208556 4.652437 5.517234 2.615172 5.169216 47 H 3.467418 4.385071 6.609631 3.938030 5.954659 48 H 4.613150 3.475269 4.914429 3.347494 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471098 6.430080 0.000000 9 N 9.126645 11.223818 7.624446 0.000000 10 C 1.320036 1.359443 5.757220 9.913687 0.000000 11 C 2.203451 1.321397 5.648797 11.281616 2.088133 12 C 2.437901 3.601952 3.345335 9.962379 3.474723 13 C 3.300939 4.375597 2.955872 9.968023 4.273120 14 C 4.630127 5.868083 2.474426 10.036911 5.726411 15 C 5.748111 6.878271 3.182447 10.375495 6.760773 16 C 4.755454 6.435874 1.302892 8.885143 6.014340 17 C 6.081188 8.070240 2.305129 7.760293 7.399309 18 C 5.278211 7.382665 1.379640 6.862140 6.585034 19 C 8.204186 10.357470 6.482196 1.159830 9.076413 20 C 5.642567 7.870184 2.463316 5.387535 6.872816 21 C 6.527343 8.778768 3.726324 4.831195 7.719679 22 C 7.234783 9.490173 4.871038 3.508659 8.321105 23 C 7.159142 9.373895 5.079615 2.595309 8.150772 24 C 6.359760 8.525825 4.247547 3.509392 7.349035 25 C 5.550435 7.734977 2.868463 4.832156 6.669657 26 C 3.994933 4.276675 4.420961 11.309311 4.591410 27 C 4.335477 4.331805 5.188050 11.483580 4.666952 28 C 5.397717 4.862278 6.539125 12.798236 5.478712 29 C 6.091523 5.321026 7.209252 13.882928 6.156676 30 C 5.855024 5.272340 6.682162 13.748318 6.099369 31 C 4.875192 4.768908 5.351401 12.526743 5.365519 32 H 2.099247 2.151316 6.390794 9.632742 1.080819 33 H 3.231603 2.148637 6.123370 12.218371 3.147733 34 H 3.263591 5.011584 1.927942 8.129933 4.385394 35 H 5.106358 6.101953 3.316545 10.930949 6.141946 36 H 6.952754 8.968083 3.347873 7.718480 8.260025 37 H 6.892607 9.098717 4.065746 5.634855 8.110359 38 H 8.053191 10.292504 5.827906 3.491084 9.109559 39 H 6.621144 8.673738 4.887692 3.492364 7.488085 40 H 5.162847 7.232283 2.525355 5.645729 6.252518 41 H 4.127770 4.409847 4.938401 10.682815 4.473099 42 H 7.027686 6.027971 8.283981 14.885506 6.964599 43 H 6.653988 5.950316 7.440822 14.657831 6.873025 44 H 3.262285 3.969333 4.037273 10.875531 4.124863 45 H 2.521358 4.195805 2.736937 9.113764 3.755218 46 H 5.644403 6.908412 3.002429 9.651965 6.641795 47 H 6.655790 7.875220 3.486593 10.576263 7.731741 48 H 6.075143 6.861186 4.184987 11.331899 6.939172 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345461 1.553561 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838842 3.921350 2.560203 1.535514 0.000000 16 C 5.442697 2.967954 2.521246 1.506466 2.487531 17 C 7.220315 4.774714 4.810340 3.917149 4.684109 18 C 6.667109 4.355010 4.256430 3.668952 4.359844 19 C 10.327619 8.891819 8.889470 8.909643 9.277422 20 C 7.370545 5.318434 5.261459 4.931489 5.495303 21 C 8.339241 6.338330 6.492125 6.137618 6.787282 22 C 9.209753 7.409946 7.554232 7.334113 7.902718 23 C 9.212884 7.603430 7.588081 7.528292 7.942800 24 C 8.345562 6.779622 6.570057 6.589330 6.879467 25 C 7.381633 5.594374 5.322439 5.229925 5.568366 26 C 3.218261 2.512376 1.526218 2.538084 3.003633 27 C 3.604327 3.567583 2.533092 3.629267 3.682435 28 C 4.236481 4.702373 3.806422 4.779018 4.685252 29 C 4.540013 5.064188 4.350954 5.133801 5.126509 30 C 4.234064 4.383325 3.849061 4.427638 4.659273 31 C 3.577120 3.107883 2.563008 3.125080 3.625371 32 H 3.131745 4.461320 5.201032 6.635856 7.615264 33 H 1.080481 2.855220 3.537834 4.813276 5.837741 34 H 4.371116 2.654322 1.924553 2.489226 3.077220 35 H 4.873961 2.750371 2.166518 1.092136 2.154568 36 H 8.144393 5.732746 5.869367 4.953830 5.684023 37 H 8.577672 6.487545 6.781237 6.303485 7.067210 38 H 10.037541 8.262290 8.510635 8.263542 8.883168 39 H 8.598866 7.242897 6.914820 7.064629 7.216591 40 H 6.848957 5.128777 4.619426 4.608407 4.789665 41 H 3.910023 3.807481 2.725250 3.871177 3.833228 42 H 5.363536 6.108752 5.433805 6.185484 6.094431 43 H 4.889608 5.066408 4.698339 5.102189 5.372344 44 H 2.734612 1.090390 2.190282 2.808454 4.227279 45 H 3.309232 1.090326 2.180528 2.761530 4.198282 46 H 6.021928 4.220153 2.781452 2.169406 1.092019 47 H 6.795416 4.715573 3.510936 2.171636 1.092362 48 H 5.800457 4.242459 2.824760 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735004 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034815 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420869 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538429 4.939308 3.764781 2.453884 2.420967 25 C 4.155797 3.756608 2.486834 3.720234 1.399825 26 C 3.866634 6.243159 5.748857 10.259911 6.750089 27 C 4.882330 7.241224 6.555605 10.499992 7.365006 28 C 6.138015 8.535040 7.909636 11.835980 8.746551 29 C 6.585708 8.991333 8.551655 12.881152 9.539877 30 C 5.874077 8.213809 7.955394 12.695047 9.080205 31 C 4.527636 6.847968 6.598198 11.452093 7.747497 32 H 6.810114 8.017903 7.115270 8.890725 7.194291 33 H 5.698027 7.609694 7.193100 11.233236 8.048774 34 H 2.454475 4.196854 3.177054 7.072826 3.773561 35 H 2.120030 4.267153 4.329062 9.790258 5.699079 36 H 3.489786 1.079773 2.208711 6.611322 2.939978 37 H 4.822896 2.753584 2.729186 4.584796 2.161083 38 H 6.859610 5.077238 4.648684 2.675222 3.403700 39 H 6.179889 5.875672 4.633388 2.675752 3.403951 40 H 3.778464 4.022944 2.686422 4.593757 2.150866 41 H 4.904320 7.144037 6.284347 9.742320 6.906713 42 H 7.650922 10.059153 9.629518 13.899881 10.611808 43 H 6.517581 8.772653 8.654722 13.586568 9.854593 44 H 3.356910 5.096192 4.951622 9.788382 6.059758 45 H 2.578860 3.930240 3.508491 8.030214 4.423000 46 H 2.771844 4.806171 4.202770 8.590964 5.103254 47 H 2.697498 4.501161 4.416762 9.468418 5.611686 48 H 3.440343 5.716546 5.412660 10.250092 6.538715 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006310 9.043035 8.998966 7.905699 6.703373 27 C 8.679774 9.582247 9.339097 8.133352 7.057971 28 C 10.062975 10.965585 10.699712 9.473855 8.422849 29 C 10.818796 11.821088 11.682118 10.511758 9.379268 30 C 10.293916 11.396714 11.420312 10.344056 9.121994 31 C 8.937344 10.064545 10.148259 9.122593 7.868161 32 H 7.952081 8.385347 8.109673 7.361105 6.873195 33 H 9.046248 10.004223 10.065982 9.180751 8.133563 34 H 5.092802 5.979289 5.819173 4.710004 3.527849 35 H 6.793349 8.061476 8.385841 7.534765 6.162481 36 H 2.942578 4.261898 5.272325 5.281333 4.281175 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240187 9.027737 8.652642 7.394151 6.420597 42 H 11.896818 12.887976 12.721026 11.531033 10.420454 43 H 11.021267 12.176234 12.283216 11.253327 9.998537 44 H 6.997108 8.149445 8.469827 7.717777 6.493596 45 H 5.341381 6.428992 6.724715 6.024229 4.851311 46 H 6.461984 7.449118 7.319534 6.159816 4.928339 47 H 6.817017 7.974529 8.117416 7.144877 5.828548 48 H 7.844304 8.946466 8.938414 7.825012 6.542900 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561908 5.495484 6.274086 7.041904 7.094899 33 H 3.048151 3.539605 3.914457 3.897684 3.446127 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758248 4.039953 4.998495 5.055458 4.099252 36 H 7.296788 8.316401 9.605173 10.031073 9.209056 37 H 8.304758 9.118907 10.487688 11.129100 10.479897 38 H 10.014352 10.598366 11.982569 12.807924 12.337828 39 H 8.132913 8.176168 9.463681 10.594416 10.568315 40 H 5.898922 6.138739 7.481918 8.487275 8.321032 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751993 3.992014 4.927442 4.986597 4.058084 45 H 3.461332 4.469249 5.690131 6.121477 5.430691 46 H 3.332373 3.678456 4.770905 5.476444 5.248634 47 H 4.010330 4.743109 5.666997 5.990328 5.425996 48 H 2.668835 3.205867 3.956868 4.271321 3.876164 31 32 33 34 35 31 C 0.000000 32 H 6.402665 0.000000 33 H 2.984559 4.162574 0.000000 34 H 4.434894 5.021187 4.936274 0.000000 35 H 2.823616 7.125726 4.719626 3.491903 0.000000 36 H 7.845582 8.831660 8.538805 5.237018 5.212243 37 H 9.101210 8.409871 9.218385 5.623266 6.806147 38 H 10.991045 9.131664 10.836220 7.000005 8.928293 39 H 9.423268 7.409114 9.460422 4.996445 8.072330 40 H 7.125175 6.520657 7.560845 2.753184 5.623836 41 H 3.366997 5.156411 4.121536 3.169296 4.522479 42 H 3.386794 7.800755 4.659714 6.930344 6.062781 43 H 2.135573 7.887632 3.963386 6.556609 4.571930 44 H 2.820930 5.160792 2.697721 3.633228 2.563461 45 H 4.113565 4.604317 3.797367 2.539280 3.069956 46 H 4.259123 7.388527 6.178339 2.649077 3.061377 47 H 4.433051 8.585724 6.758484 3.890607 2.512756 48 H 3.077190 7.833858 5.640299 3.743938 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336578 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291718 4.957230 4.303253 0.000000 40 H 4.747339 4.297982 4.956500 2.472230 0.000000 41 H 8.219774 8.790839 10.066169 7.334466 5.456649 42 H 11.095005 12.212173 13.879311 11.572948 9.508768 43 H 9.718828 11.123524 13.085564 11.530005 9.239129 44 H 5.986340 7.000422 8.945702 8.242437 6.075870 45 H 4.835813 5.446890 7.241059 6.598856 4.560848 46 H 5.817044 6.899466 8.476105 6.381082 4.040940 47 H 5.393135 7.007480 8.908421 7.555908 5.157706 48 H 6.714361 8.125949 9.937001 8.086125 5.700460 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474777 5.983519 4.537930 0.000000 45 H 4.538609 7.176632 6.087118 1.772036 0.000000 46 H 3.518027 6.436386 6.083110 4.762109 4.410769 47 H 4.911940 6.909858 6.006493 4.907686 4.852660 48 H 3.563794 5.172619 4.574448 4.424438 4.755957 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729768 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 3126.4895251381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4470694999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000120 0.000010 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1364 257. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3658 3519. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 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 0.000000025 0.000001753 0.000001246 2 9 0.000000313 0.000001914 0.000001318 3 9 -0.000001607 -0.000000427 -0.000000563 4 8 -0.000000462 -0.000000209 -0.000000466 5 7 0.000001503 -0.000000679 0.000000233 6 7 0.000001706 -0.000001346 -0.000000208 7 7 0.000002047 -0.000001435 -0.000000373 8 7 -0.000000271 0.000000477 0.000000144 9 7 0.000000002 -0.000003235 -0.000001880 10 6 0.000001820 -0.000001530 -0.000000632 11 6 0.000001902 -0.000000256 -0.000000049 12 6 0.000001184 0.000000549 0.000000418 13 6 -0.000000098 0.000000245 0.000000447 14 6 -0.000000570 0.000001392 0.000000422 15 6 -0.000001816 0.000001300 0.000000454 16 6 -0.000000121 0.000000945 0.000000562 17 6 0.000000239 0.000001244 0.000000923 18 6 -0.000000134 0.000000383 0.000000214 19 6 -0.000000166 -0.000002364 -0.000001656 20 6 -0.000000112 -0.000000297 -0.000000279 21 6 0.000000406 -0.000000376 -0.000000212 22 6 0.000000311 -0.000001097 -0.000000432 23 6 -0.000000011 -0.000001884 -0.000001044 24 6 -0.000000614 -0.000001726 -0.000001408 25 6 -0.000000575 -0.000000947 -0.000000784 26 6 -0.000000229 0.000000601 0.000000180 27 6 -0.000000890 0.000000050 -0.000000232 28 6 -0.000000924 0.000000134 -0.000000414 29 6 -0.000000825 0.000000763 0.000000426 30 6 -0.000000278 0.000001381 0.000000726 31 6 -0.000000078 0.000001178 0.000000556 32 1 0.000002158 -0.000002424 -0.000000922 33 1 0.000001734 0.000000047 0.000000437 34 1 -0.000000510 -0.000000372 -0.000000204 35 1 -0.000000135 0.000001719 0.000001052 36 1 0.000000408 0.000001345 0.000000984 37 1 0.000000927 0.000000068 0.000000238 38 1 0.000000887 -0.000001167 -0.000000554 39 1 -0.000001000 -0.000002242 -0.000001599 40 1 -0.000001011 -0.000000982 -0.000000816 41 1 -0.000001031 -0.000000558 -0.000000535 42 1 -0.000000902 0.000000851 0.000000320 43 1 -0.000000073 0.000001918 0.000001244 44 1 0.000001304 0.000000779 0.000000975 45 1 0.000001161 0.000000233 0.000000448 46 1 -0.000001854 0.000000771 0.000000030 47 1 -0.000001899 0.000001947 0.000000705 48 1 -0.000001842 0.000001565 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003235 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000269 RMS 0.000000061 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= -2.37D-10 DEPred=-3.75D-10 R= 6.32D-01 Trust test= 6.32D-01 RLast= 3.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00185 0.00325 0.00426 0.00539 Eigenvalues --- 0.00652 0.00796 0.01285 0.01412 0.01662 Eigenvalues --- 0.01747 0.01817 0.01902 0.02037 0.02075 Eigenvalues --- 0.02114 0.02143 0.02162 0.02172 0.02186 Eigenvalues --- 0.02202 0.02215 0.02219 0.02242 0.02255 Eigenvalues --- 0.02275 0.02297 0.02304 0.02426 0.02544 Eigenvalues --- 0.02875 0.03096 0.03726 0.04091 0.04510 Eigenvalues --- 0.04710 0.04860 0.05186 0.05278 0.05544 Eigenvalues --- 0.05613 0.05888 0.06497 0.06856 0.07503 Eigenvalues --- 0.07710 0.08390 0.08868 0.08933 0.11547 Eigenvalues --- 0.12767 0.14608 0.14903 0.15306 0.15435 Eigenvalues --- 0.15633 0.15800 0.15822 0.15989 0.15991 Eigenvalues --- 0.16018 0.16029 0.16087 0.16533 0.18153 Eigenvalues --- 0.18780 0.19177 0.19981 0.21410 0.21672 Eigenvalues --- 0.21959 0.22225 0.22653 0.23168 0.23582 Eigenvalues --- 0.23875 0.24423 0.24769 0.24811 0.24917 Eigenvalues --- 0.25056 0.25508 0.25724 0.26210 0.26562 Eigenvalues --- 0.27358 0.28737 0.29583 0.30701 0.31057 Eigenvalues --- 0.32275 0.32970 0.33763 0.34375 0.34457 Eigenvalues --- 0.34584 0.34630 0.34690 0.35212 0.35372 Eigenvalues --- 0.35399 0.35499 0.35517 0.35567 0.35586 Eigenvalues --- 0.35694 0.35774 0.36107 0.36327 0.36577 Eigenvalues --- 0.37880 0.39710 0.40785 0.41392 0.42402 Eigenvalues --- 0.43129 0.43298 0.44286 0.45360 0.45830 Eigenvalues --- 0.46117 0.46701 0.47064 0.47160 0.47890 Eigenvalues --- 0.48166 0.48286 0.50437 0.50816 0.51507 Eigenvalues --- 0.52812 0.53223 0.55016 0.58579 0.59075 Eigenvalues --- 0.64435 0.67455 1.28159 Eigenvalue 1 is 4.32D-06 Eigenvector: D5 D6 D20 D33 D7 1 -0.24415 -0.24276 0.17060 0.16710 -0.16193 D58 D41 D44 D8 D93 1 0.15053 0.14859 0.14844 -0.14732 -0.14606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-2.18375397D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.71618 0.05249 0.01565 0.21605 -0.00037 Iteration 1 RMS(Cart)= 0.00011654 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 3.27560 0.00000 0.00000 0.00001 0.00001 3.27561 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 -0.00002 -0.00002 2.54116 R5 2.65380 0.00000 0.00000 -0.00002 -0.00002 2.65378 R6 1.84092 0.00000 0.00000 -0.00002 -0.00002 1.84090 R7 2.55554 0.00000 0.00000 -0.00001 -0.00001 2.55553 R8 2.54030 0.00000 0.00000 0.00002 0.00002 2.54031 R9 2.73545 0.00000 0.00000 0.00001 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49450 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56899 R12 2.49708 0.00000 0.00000 -0.00002 -0.00002 2.49706 R13 2.46211 0.00000 0.00000 0.00001 0.00001 2.46212 R14 2.60714 0.00000 0.00000 0.00001 0.00001 2.60715 R15 2.19176 0.00000 0.00000 0.00001 0.00001 2.19177 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00003 0.00003 2.93583 R19 2.06054 0.00000 0.00000 -0.00002 -0.00002 2.06052 R20 2.06042 0.00000 0.00000 -0.00001 -0.00001 2.06041 R21 2.95527 0.00000 0.00000 0.00002 0.00002 2.95528 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06383 R26 2.06362 0.00000 0.00000 0.00001 0.00001 2.06362 R27 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 -0.00001 -0.00001 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 -0.00001 -0.00001 2.71265 R33 2.64603 0.00000 0.00000 0.00001 0.00001 2.64604 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04923 R37 2.64498 0.00000 0.00000 0.00001 0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00001 0.00001 2.64394 R40 2.61940 0.00000 0.00000 0.00001 0.00001 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61720 0.00000 0.00000 0.00001 0.00001 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 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0.00000 0.00000 0.00004 0.00004 -0.00869 D124 -3.13978 0.00000 0.00000 0.00005 0.00005 -3.13972 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000513 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-4.527466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992820 7.927243 6.676568 2 9 0 -2.008237 10.811924 2.835828 3 9 0 2.410475 9.471101 -0.001444 4 8 0 1.072998 8.393537 4.469684 5 7 0 1.117585 11.168678 5.085063 6 7 0 2.150466 10.905441 5.917318 7 7 0 2.702015 12.548091 4.464341 8 7 0 -0.511114 7.358257 6.485997 9 7 0 3.789419 4.282479 11.979387 10 6 0 3.071503 11.757115 5.506424 11 6 0 1.466641 12.143310 4.227550 12 6 0 -0.104933 10.395866 5.144859 13 6 0 -0.064613 9.168932 4.192701 14 6 0 -1.365081 8.318953 4.371604 15 6 0 -1.373106 7.103672 3.433086 16 6 0 -1.499060 7.858981 5.799860 17 6 0 -2.209123 7.235711 8.040154 18 6 0 -0.890735 7.007388 7.765134 19 6 0 2.997728 4.744919 11.269043 20 6 0 0.109915 6.429582 8.681406 21 6 0 -0.108279 6.399188 10.064191 22 6 0 0.832852 5.844433 10.916488 23 6 0 2.017605 5.316954 10.389998 24 6 0 2.251505 5.349724 9.010963 25 6 0 1.300920 5.903285 8.167564 26 6 0 0.061697 9.652629 2.750680 27 6 0 1.187124 9.326220 1.996113 28 6 0 1.311980 9.800799 0.700617 29 6 0 0.351246 10.601321 0.105394 30 6 0 -0.777208 10.933137 0.846800 31 6 0 -0.900430 10.457857 2.141098 32 1 0 4.041843 11.814111 5.979035 33 1 0 0.798790 12.522415 3.467489 34 1 0 0.906407 7.948077 5.319864 35 1 0 -2.219933 8.956229 4.135248 36 1 0 -2.757608 7.022028 8.945366 37 1 0 -1.011500 6.826412 10.485633 38 1 0 0.658244 5.826330 11.986045 39 1 0 3.170349 4.941298 8.606080 40 1 0 1.475874 5.925024 7.098435 41 1 0 1.960792 8.706503 2.428923 42 1 0 0.483521 10.955185 -0.909753 43 1 0 -1.560829 11.556326 0.432903 44 1 0 -0.945927 11.045233 4.899947 45 1 0 -0.210919 10.060927 6.177034 46 1 0 -0.493535 6.482338 3.614225 47 1 0 -2.269372 6.501793 3.599513 48 1 0 -1.364498 7.426052 2.389502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903271 0.000000 3 F 8.727826 5.419680 0.000000 4 O 4.649585 4.244065 4.789674 0.000000 5 N 5.471309 3.867440 5.515967 2.842902 0.000000 6 N 5.991620 5.176788 6.095628 3.092935 1.352326 7 N 7.660113 5.277576 5.431032 4.462516 2.190546 8 N 2.553219 5.243369 7.422040 2.765272 4.374310 9 N 9.348955 12.643224 13.128732 8.981947 10.103966 10 C 7.267267 5.816290 5.999952 4.047532 2.083650 11 C 6.607549 3.972940 5.090767 3.778146 1.344275 12 C 4.096354 3.021141 5.802319 2.419237 1.447538 13 C 4.035565 2.884128 4.879367 1.404321 2.488551 14 C 2.848830 2.997859 5.891165 2.441190 3.846244 15 C 3.717784 3.809362 5.631715 2.953254 5.045478 16 C 1.733377 4.214809 7.179034 2.944588 4.279236 17 C 1.718070 6.317804 9.539652 4.986094 5.938668 18 C 2.539659 6.326243 8.791337 4.078927 5.341579 19 C 8.191745 11.532014 12.235422 7.952879 9.112696 20 C 3.986142 7.606725 9.483422 4.745866 6.033914 21 C 4.704414 8.679360 10.821173 6.055687 7.003035 22 C 6.078716 9.901758 11.612186 6.936634 7.901531 23 C 6.760734 10.171901 11.197917 6.738528 7.949531 24 C 6.292530 9.279725 9.911332 5.592574 7.110464 25 C 4.975508 7.966972 8.982935 4.464036 6.104080 26 C 5.264943 2.373992 3.622693 2.358605 2.977020 27 C 6.429286 3.622536 2.346874 2.646030 3.597374 28 C 7.599573 4.074965 1.344724 4.030305 4.596982 29 C 7.843073 3.614800 2.351433 4.943911 5.070135 30 C 6.923188 2.342297 3.608101 4.795635 4.648504 31 C 5.599338 1.354714 4.065251 3.684853 3.639310 32 H 8.067266 6.891124 6.627004 4.774151 3.125228 33 H 6.766838 3.347264 4.893010 4.257608 2.133255 34 H 4.128565 4.781966 5.735691 0.974163 3.236047 35 H 2.848591 2.275282 6.230409 3.357360 4.115350 36 H 2.454014 7.228508 10.618496 6.048662 6.863948 37 H 4.432429 8.683162 11.343857 6.556878 7.249444 38 H 6.777510 10.756055 12.651267 7.953506 8.739292 39 H 7.115022 9.725112 9.756331 5.781575 7.442558 40 H 4.914883 7.361428 7.991021 3.628525 5.628316 41 H 6.571758 4.511270 2.587182 2.247405 3.718653 42 H 8.877254 4.500973 2.596283 5.987308 6.032033 43 H 7.362350 2.555065 4.506448 5.765056 5.382078 44 H 4.131345 2.333135 6.145483 3.360458 2.075473 45 H 3.541344 3.867558 6.737447 2.709922 2.045590 46 H 4.208577 4.652476 5.517159 2.615056 5.169223 47 H 3.467500 4.385047 6.609437 3.937935 5.954676 48 H 4.613194 3.475303 4.914191 3.347322 5.237751 6 7 8 9 10 6 N 0.000000 7 N 2.261338 0.000000 8 N 4.471008 6.430060 0.000000 9 N 9.126799 11.224023 7.624456 0.000000 10 C 1.320035 1.359449 5.757140 9.913870 0.000000 11 C 2.203464 1.321388 5.648790 11.281797 2.088121 12 C 2.437865 3.601963 3.345251 9.962442 3.474691 13 C 3.300961 4.375699 2.955861 9.968123 4.273147 14 C 4.630143 5.868175 2.474440 10.036950 5.726435 15 C 5.748079 6.878358 3.182469 10.375454 6.760755 16 C 4.755391 6.435868 1.302899 8.885152 6.014282 17 C 6.081066 8.070136 2.305137 7.760261 7.399182 18 C 5.278081 7.382580 1.379642 6.862135 6.584908 19 C 8.204319 10.357650 6.482210 1.159833 9.076569 20 C 5.642459 7.870119 2.463318 5.387530 6.872708 21 C 6.527235 8.778672 3.726334 4.831199 7.719562 22 C 7.234750 9.490154 4.871054 3.508666 8.321067 23 C 7.159169 9.373962 5.079622 2.595308 8.150808 24 C 6.359783 8.525915 4.247554 3.509378 7.349071 25 C 5.550396 7.735010 2.868463 4.832146 6.669629 26 C 3.995008 4.276870 4.420955 11.309441 4.591505 27 C 4.335644 4.332147 5.188058 11.483771 4.667163 28 C 5.397894 4.862656 6.539136 12.798445 5.478948 29 C 6.091645 5.321320 7.209245 13.883101 6.156848 30 C 5.855100 5.272540 6.682149 13.748448 6.099477 31 C 4.875257 4.769083 5.351376 12.526847 5.365607 32 H 2.099237 2.151316 6.390701 9.632934 1.080818 33 H 3.231609 2.148636 6.123379 12.218544 3.147724 34 H 3.263531 5.011613 1.927983 8.130043 4.385341 35 H 5.106426 6.102078 3.316564 10.931000 6.142018 36 H 6.952637 8.967968 3.347878 7.718418 8.259898 37 H 6.892460 9.098559 4.065751 5.634867 8.110195 38 H 8.053169 10.292478 5.827927 3.491100 9.109529 39 H 6.621224 8.673906 4.887700 3.492347 7.488190 40 H 5.162815 7.232350 2.525343 5.645719 6.252504 41 H 4.127978 4.410231 4.938414 10.683034 4.473357 42 H 7.027807 6.028263 8.283978 14.885694 6.964773 43 H 6.654034 5.950456 7.440808 14.657943 6.873094 44 H 3.262244 3.969360 4.037128 10.875514 4.124844 45 H 2.521268 4.195770 2.736787 9.113751 3.755138 46 H 5.644362 6.908517 3.002435 9.651892 6.641776 47 H 6.655772 7.875300 3.486659 10.576227 7.731731 48 H 6.075080 6.861251 4.184989 11.331849 6.939122 11 12 13 14 15 11 C 0.000000 12 C 2.522868 0.000000 13 C 3.345576 1.553576 0.000000 14 C 4.760789 2.549405 1.563869 0.000000 15 C 5.838946 3.921348 2.560169 1.535509 0.000000 16 C 5.442703 2.967895 2.521224 1.506466 2.487564 17 C 7.220230 4.774612 4.810318 3.917152 4.684168 18 C 6.667040 4.354895 4.256411 3.668958 4.359884 19 C 10.327781 8.891869 8.889570 8.909686 9.277399 20 C 7.370497 5.318339 5.261461 4.931504 5.495326 21 C 8.339166 6.338239 6.492133 6.137638 6.787314 22 C 9.209747 7.409905 7.554274 7.334145 7.902736 23 C 9.212951 7.603420 7.588139 7.528322 7.942789 24 C 8.345649 6.779609 6.570114 6.589360 6.879451 25 C 7.381672 5.594323 5.322468 5.229945 5.568359 26 C 3.218463 2.512421 1.526217 2.538066 3.003585 27 C 3.604641 3.567654 2.533097 3.629228 3.682308 28 C 4.236806 4.702450 3.806430 4.778982 4.685144 29 C 4.540264 5.064239 4.350948 5.133763 5.126448 30 C 4.234247 4.383369 3.849060 4.427617 4.659268 31 C 3.577298 3.107931 2.563004 3.125054 3.625357 32 H 3.131730 4.461280 5.201052 6.635872 7.615233 33 H 1.080480 2.855258 3.537972 4.813404 5.837902 34 H 4.371155 2.654262 1.924543 2.489258 3.077195 35 H 4.874099 2.750472 2.166552 1.092134 2.154557 36 H 8.144299 5.732654 5.869348 4.953832 5.684078 37 H 8.577540 6.487429 6.781224 6.303495 7.067251 38 H 10.037529 8.262259 8.510683 8.263578 8.883191 39 H 8.599019 7.242916 6.914896 7.064663 7.216558 40 H 6.849025 5.128726 4.619451 4.608419 4.789643 41 H 3.910356 3.807555 2.725256 3.871129 3.833053 42 H 5.363771 6.108800 5.433800 6.185449 6.094380 43 H 4.889731 5.066442 4.698339 5.102182 5.372380 44 H 2.734662 1.090380 2.190300 2.808458 4.227300 45 H 3.309232 1.090322 2.180514 2.761547 4.198248 46 H 6.022048 4.220137 2.781438 2.169417 1.092022 47 H 6.795509 4.715581 3.510907 2.171621 1.092359 48 H 5.800542 4.242439 2.824687 2.173937 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431373 0.000000 18 C 2.226561 1.365985 0.000000 19 C 7.735015 6.613703 5.702306 0.000000 20 C 3.596566 2.537516 1.474691 4.227697 0.000000 21 C 4.716968 3.034805 2.503559 3.719618 1.400224 22 C 5.972948 4.411640 3.775480 2.453551 2.420874 23 C 6.316502 5.202751 4.266839 1.435475 2.792223 24 C 5.538437 4.939293 3.764785 2.453888 2.420972 25 C 4.155798 3.756594 2.486834 3.720235 1.399827 26 C 3.866604 6.243128 5.748841 10.260039 6.750101 27 C 4.882301 7.241212 6.555614 10.500182 7.365054 28 C 6.137986 8.535024 7.909646 11.836186 8.746602 29 C 6.585666 8.991286 8.551636 12.881319 9.539896 30 C 5.874037 8.213749 7.955359 12.695170 9.080201 31 C 4.527587 6.847901 6.598152 11.452191 7.747478 32 H 6.810048 8.017764 7.115129 8.890886 7.194166 33 H 5.698042 7.609602 7.193036 11.233389 8.048733 34 H 2.454507 4.196900 3.177099 7.072947 3.773617 35 H 2.120034 4.267152 4.329067 9.790309 5.699095 36 H 3.489792 1.079771 2.208705 6.611247 2.939959 37 H 4.822902 2.753578 2.729185 4.584785 2.161084 38 H 6.859629 5.077224 4.648690 2.675206 3.403707 39 H 6.179897 5.875655 4.633392 2.675769 3.403956 40 H 3.778454 4.022927 2.686417 4.593764 2.150865 41 H 4.904292 7.144042 6.284373 9.742541 6.906783 42 H 7.650883 10.059108 9.629504 13.900062 10.611832 43 H 6.517546 8.772586 8.654679 13.586671 9.854577 44 H 3.356784 5.095981 4.951417 9.788348 6.059576 45 H 2.578785 3.930125 3.508321 8.030188 4.422836 46 H 2.771864 4.806211 4.202796 8.590913 5.103259 47 H 2.697567 4.501284 4.416861 9.468402 5.611760 48 H 3.440360 5.716598 5.412684 10.250061 6.538723 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407647 1.399666 0.000000 24 C 2.789130 2.426590 1.399114 0.000000 25 C 2.414323 2.789111 2.407620 1.386132 0.000000 26 C 8.006323 9.043089 8.999046 7.905782 6.703423 27 C 8.679831 9.582350 9.339229 8.133482 7.058061 28 C 10.063032 10.965693 10.699854 9.473997 8.422946 29 C 10.818813 11.821154 11.682224 10.511870 9.379339 30 C 10.293904 11.396746 11.420382 10.344136 9.122040 31 C 8.937320 10.064563 10.148308 9.122650 7.868186 32 H 7.951944 8.385293 8.109697 7.361128 6.873149 33 H 9.046168 10.004209 10.066047 9.180848 8.133616 34 H 5.092866 5.979376 5.819263 4.710088 3.527918 35 H 6.793372 8.061513 8.385877 7.534801 6.162503 36 H 2.942557 4.261861 5.272276 5.281298 4.281146 37 H 1.084408 2.133437 3.385718 3.873301 3.401896 38 H 2.146916 1.083867 2.157473 3.408335 3.872952 39 H 3.873104 3.408450 2.156920 1.083982 2.147669 40 H 3.395598 3.872661 3.390813 2.142507 1.083567 41 H 8.240271 9.027871 8.652802 7.394303 6.420705 42 H 11.896839 12.888049 12.721141 11.531156 10.420533 43 H 11.021237 12.176247 12.283268 11.253395 9.998572 44 H 6.996914 8.149303 8.469732 7.717696 6.493479 45 H 5.341241 6.428896 6.724631 6.024128 4.851170 46 H 6.461997 7.449113 7.319498 6.159776 4.928313 47 H 6.817104 7.974588 8.117432 7.144885 5.828575 48 H 7.844322 8.946472 8.938392 7.824983 6.542879 26 27 28 29 30 26 C 0.000000 27 C 1.393737 0.000000 28 C 2.405810 1.385325 0.000000 29 C 2.825136 2.428867 1.384968 0.000000 30 C 2.442994 2.785984 2.380813 1.390393 0.000000 31 C 1.394872 2.378971 2.720564 2.394027 1.384299 32 H 5.562000 5.495697 6.274334 7.042089 7.095012 33 H 3.048408 3.539974 3.914861 3.898023 3.446387 34 H 3.196833 3.609072 4.993447 5.876955 5.635020 35 H 2.758231 4.039905 4.998440 5.055394 4.099209 36 H 7.296758 8.316389 9.605155 10.031023 9.208992 37 H 8.304742 9.118932 10.487710 11.129077 10.479846 38 H 10.014409 10.598475 11.982681 12.807991 12.337859 39 H 8.133023 8.176330 9.463859 10.594567 10.568433 40 H 5.898975 6.138826 7.482016 8.487352 8.321088 41 H 2.145984 1.081636 2.146039 3.402905 3.867514 42 H 3.908114 3.404797 2.147614 1.083162 2.162268 43 H 3.410094 3.868882 3.377363 2.162250 1.083391 44 H 2.752089 3.992137 4.927589 4.986727 4.058205 45 H 3.461348 4.469275 5.690170 6.121508 5.430730 46 H 3.332378 3.678392 4.770868 5.476456 5.248688 47 H 4.010258 4.742958 5.666845 5.990212 5.425937 48 H 2.668731 3.205646 3.956677 4.271212 3.876143 31 32 33 34 35 31 C 0.000000 32 H 6.402753 0.000000 33 H 2.984805 4.162565 0.000000 34 H 4.434885 5.021124 4.936339 0.000000 35 H 2.823581 7.125790 4.719775 3.491947 0.000000 36 H 7.845514 8.831518 8.538698 5.237064 5.212242 37 H 9.101153 8.409688 9.218240 5.623315 6.806160 38 H 10.991063 9.131617 10.836194 7.000097 8.928336 39 H 9.423356 7.409213 9.460589 4.996535 8.072369 40 H 7.125207 6.520629 7.560937 2.753243 5.623848 41 H 3.366998 5.156675 4.121899 3.169302 4.522430 42 H 3.386790 7.800949 4.660027 6.930343 6.062716 43 H 2.135578 7.887709 3.963564 6.556608 4.571902 44 H 2.821050 5.160761 2.697784 3.633159 2.563551 45 H 4.113606 4.604220 3.797377 2.539153 3.070079 46 H 4.259157 7.388490 6.178525 2.649044 3.061381 47 H 4.432992 8.585703 6.758620 3.890620 2.512711 48 H 3.077158 7.833794 5.640460 3.743867 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726887 2.457529 0.000000 39 H 6.291679 4.957241 4.303268 0.000000 40 H 4.747309 4.297981 4.956510 2.472237 0.000000 41 H 8.219780 8.790895 10.066310 7.334648 5.456749 42 H 11.094955 12.212152 13.879383 11.573113 9.508856 43 H 9.718754 11.123454 13.085573 11.530111 9.239179 44 H 5.986133 7.000188 8.945563 8.242401 6.075772 45 H 4.835721 5.446746 7.240985 6.598775 4.560695 46 H 5.817075 6.899487 8.476103 6.381024 4.040902 47 H 5.393252 7.007586 8.908485 7.555886 5.157711 48 H 6.714414 8.125977 9.937013 8.086079 5.700425 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950495 2.518623 0.000000 44 H 4.474889 5.983647 4.538039 0.000000 45 H 4.538626 7.176663 6.087160 1.772018 0.000000 46 H 3.517893 6.436410 6.083197 4.762116 4.410688 47 H 4.911753 6.909747 6.006477 4.907696 4.852658 48 H 3.563518 5.172527 4.574493 4.424478 4.755913 46 47 48 46 H 0.000000 47 H 1.776004 0.000000 48 H 1.774575 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319510 0.0729752 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4806807392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4382256595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000124 -0.000004 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003197 0.000005879 0.000001892 2 9 0.000001879 0.000003759 0.000001168 3 9 0.000003807 -0.000002155 -0.000005042 4 8 0.000008178 0.000005500 -0.000003624 5 7 -0.000012795 0.000000265 0.000001138 6 7 0.000012069 -0.000002549 -0.000017129 7 7 0.000009560 -0.000011425 0.000003263 8 7 -0.000006945 0.000007049 -0.000000125 9 7 -0.000007397 -0.000002478 -0.000004601 10 6 0.000009375 0.000011953 0.000011557 11 6 -0.000010385 -0.000011011 0.000001984 12 6 0.000003171 -0.000005867 -0.000005102 13 6 -0.000007128 0.000006040 -0.000001252 14 6 0.000008804 0.000004215 0.000004716 15 6 -0.000003955 -0.000001606 0.000002465 16 6 -0.000003505 -0.000010718 0.000001277 17 6 -0.000002284 -0.000001056 -0.000002280 18 6 0.000004270 -0.000002195 -0.000001421 19 6 0.000013877 -0.000000875 0.000000209 20 6 0.000000580 -0.000000813 0.000002521 21 6 0.000002768 -0.000002654 -0.000002947 22 6 0.000001603 -0.000000719 -0.000007282 23 6 -0.000006167 -0.000003767 0.000001010 24 6 -0.000005300 -0.000002066 0.000000143 25 6 0.000000533 0.000000532 0.000002695 26 6 0.000000140 0.000002118 -0.000000729 27 6 0.000001874 0.000000957 0.000001341 28 6 -0.000011710 0.000003641 0.000006454 29 6 0.000003584 0.000000544 -0.000002582 30 6 -0.000000503 -0.000001557 0.000002850 31 6 0.000000936 0.000005101 0.000002427 32 1 0.000003514 -0.000002250 -0.000001541 33 1 0.000002043 -0.000000450 -0.000001342 34 1 -0.000002523 -0.000004690 0.000005435 35 1 0.000000885 0.000003915 0.000001970 36 1 -0.000000002 0.000002276 0.000001936 37 1 -0.000000087 0.000001237 0.000001067 38 1 0.000000982 -0.000001352 -0.000000559 39 1 -0.000001422 -0.000001921 -0.000000701 40 1 -0.000000620 -0.000001067 -0.000001711 41 1 -0.000001446 0.000000858 -0.000000755 42 1 -0.000001070 0.000000647 0.000000434 43 1 -0.000000892 0.000001370 0.000001087 44 1 -0.000003306 0.000004319 -0.000003767 45 1 0.000000652 0.000000430 0.000002713 46 1 -0.000003802 0.000002886 -0.000000160 47 1 -0.000003189 -0.000000386 0.000000488 48 1 -0.000001851 0.000000139 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017129 RMS 0.000004697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013415 RMS 0.000003125 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= 6.87D-09 DEPred=-4.53D-11 R=-1.52D+02 Trust test=-1.52D+02 RLast= 6.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00245 0.00291 0.00460 0.00634 Eigenvalues --- 0.00874 0.01022 0.01213 0.01527 0.01631 Eigenvalues --- 0.01759 0.01831 0.01910 0.01982 0.02078 Eigenvalues --- 0.02087 0.02121 0.02148 0.02167 0.02177 Eigenvalues --- 0.02212 0.02214 0.02227 0.02242 0.02247 Eigenvalues --- 0.02267 0.02284 0.02315 0.02363 0.02514 Eigenvalues --- 0.02685 0.03300 0.03541 0.04027 0.04493 Eigenvalues --- 0.04688 0.04978 0.05302 0.05524 0.05564 Eigenvalues --- 0.05667 0.05753 0.06359 0.06829 0.07147 Eigenvalues --- 0.07745 0.08111 0.08593 0.08915 0.11810 Eigenvalues --- 0.13476 0.14287 0.14916 0.15168 0.15373 Eigenvalues --- 0.15849 0.15880 0.15968 0.15984 0.15998 Eigenvalues --- 0.16019 0.16049 0.16075 0.17687 0.18427 Eigenvalues --- 0.18761 0.19994 0.20313 0.20668 0.21893 Eigenvalues --- 0.21932 0.22492 0.22601 0.22996 0.23469 Eigenvalues --- 0.23651 0.24080 0.24674 0.24761 0.24853 Eigenvalues --- 0.25112 0.25558 0.25623 0.26051 0.26818 Eigenvalues --- 0.27141 0.29354 0.29647 0.30682 0.31458 Eigenvalues --- 0.32357 0.33045 0.33664 0.34258 0.34475 Eigenvalues --- 0.34569 0.34656 0.34811 0.35364 0.35373 Eigenvalues --- 0.35399 0.35510 0.35558 0.35572 0.35611 Eigenvalues --- 0.35686 0.35801 0.36105 0.36254 0.36673 Eigenvalues --- 0.39125 0.40271 0.40504 0.41400 0.42795 Eigenvalues --- 0.43016 0.43722 0.43999 0.44408 0.45823 Eigenvalues --- 0.46103 0.46621 0.47068 0.47399 0.47891 Eigenvalues --- 0.48096 0.48374 0.50008 0.50831 0.51857 Eigenvalues --- 0.53075 0.53368 0.54935 0.56959 0.59278 Eigenvalues --- 0.64082 0.67629 1.28786 Eigenvalue 1 is 1.22D-06 Eigenvector: D76 D75 D63 D65 D67 1 0.31710 0.31360 -0.31100 -0.30839 -0.30309 D74 D73 D64 D66 D68 1 0.29425 0.29075 -0.25415 -0.25154 -0.24624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-4.72300392D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00325 0.86645 0.04752 0.01846 0.06432 Iteration 1 RMS(Cart)= 0.00011786 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 3.27561 0.00000 -0.00001 0.00000 -0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54116 0.00001 0.00002 0.00000 0.00002 2.54118 R5 2.65378 0.00000 0.00002 0.00000 0.00002 2.65380 R6 1.84090 0.00001 0.00002 0.00000 0.00002 1.84092 R7 2.55553 0.00001 0.00001 0.00000 0.00001 2.55554 R8 2.54031 -0.00001 -0.00002 0.00000 -0.00002 2.54030 R9 2.73545 0.00000 0.00000 0.00000 -0.00001 2.73544 R10 2.49450 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56899 -0.00001 -0.00001 0.00000 -0.00001 2.56897 R12 2.49706 0.00001 0.00002 0.00000 0.00002 2.49708 R13 2.46212 -0.00001 -0.00001 0.00000 -0.00001 2.46211 R14 2.60715 0.00000 -0.00001 0.00000 -0.00001 2.60714 R15 2.19177 -0.00001 -0.00001 0.00000 -0.00001 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93583 -0.00001 -0.00003 0.00000 -0.00003 2.93580 R19 2.06052 0.00001 0.00002 0.00000 0.00002 2.06054 R20 2.06041 0.00000 0.00001 0.00000 0.00001 2.06042 R21 2.95528 0.00000 -0.00002 0.00000 -0.00002 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90169 0.00000 0.00001 0.00000 0.00001 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06383 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 -0.00001 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00001 0.00000 0.00001 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00001 0.00000 0.00001 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71265 0.00000 0.00001 0.00000 0.00001 2.71266 R33 2.64604 0.00000 -0.00001 0.00000 -0.00001 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04923 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 -0.00001 0.00000 -0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 -0.00001 0.00000 -0.00001 2.64394 R40 2.61941 0.00000 -0.00001 0.00000 -0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 -0.00001 0.00000 -0.00001 2.61720 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 2.61595 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86094 0.00000 -0.00001 0.00000 -0.00001 1.86093 A3 1.91281 -0.00001 -0.00002 0.00000 -0.00002 1.91280 A4 2.11263 0.00001 0.00005 0.00000 0.00005 2.11268 A5 2.25586 -0.00001 -0.00004 0.00000 -0.00004 2.25582 A6 1.78827 0.00001 0.00002 0.00000 0.00002 1.78829 A7 1.78568 0.00001 0.00001 0.00000 0.00001 1.78569 A8 1.95773 0.00000 0.00001 0.00000 0.00001 1.95774 A9 2.00905 -0.00001 -0.00002 0.00000 -0.00002 2.00903 A10 2.12272 0.00001 0.00001 0.00000 0.00001 2.12273 A11 2.15139 0.00000 0.00001 0.00000 0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14435 0.00000 0.00001 0.00000 0.00001 2.14436 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95454 -0.00001 -0.00003 0.00000 -0.00003 1.95451 A16 1.90092 0.00000 -0.00002 0.00000 -0.00002 1.90091 A17 1.86002 0.00000 0.00002 0.00000 0.00002 1.86004 A18 1.93123 0.00000 -0.00002 0.00000 -0.00002 1.93122 A19 1.91784 0.00001 0.00003 0.00000 0.00004 1.91787 A20 1.89717 0.00000 0.00001 0.00000 0.00001 1.89718 A21 1.91368 0.00000 -0.00001 0.00000 -0.00001 1.91367 A22 1.92941 0.00000 0.00003 0.00000 0.00003 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91510 0.00000 -0.00001 0.00000 -0.00001 1.91509 A25 1.90808 -0.00001 -0.00004 0.00000 -0.00004 1.90804 A26 1.92747 0.00001 0.00003 0.00000 0.00003 1.92750 A27 1.94399 0.00001 0.00004 0.00000 0.00004 1.94403 A28 1.92662 0.00000 0.00003 0.00000 0.00003 1.92666 A29 1.88493 0.00000 -0.00004 0.00000 -0.00004 1.88490 A30 1.91490 -0.00001 -0.00004 0.00000 -0.00004 1.91486 A31 1.90229 0.00000 0.00001 0.00000 0.00001 1.90230 A32 1.88992 0.00000 -0.00001 0.00000 -0.00001 1.88991 A33 1.92274 0.00000 -0.00002 0.00000 -0.00002 1.92272 A34 1.92543 0.00000 0.00001 0.00000 0.00001 1.92544 A35 1.92872 0.00000 0.00002 0.00000 0.00002 1.92874 A36 1.89873 0.00000 -0.00001 0.00000 -0.00001 1.89873 A37 1.89659 0.00000 -0.00001 0.00000 -0.00001 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 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2.09297 A59 2.09837 0.00000 -0.00001 0.00000 -0.00001 2.09836 A60 2.08797 0.00000 0.00001 0.00000 0.00001 2.08798 A61 2.09559 0.00000 -0.00001 0.00000 -0.00001 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09918 0.00000 -0.00001 0.00000 -0.00001 2.09917 A67 2.13978 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09306 0.00000 -0.00001 0.00000 -0.00001 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07602 0.00000 -0.00001 0.00000 -0.00001 2.07601 A74 2.13814 0.00000 0.00002 0.00000 0.00002 2.13816 A75 2.06210 0.00000 -0.00001 0.00000 -0.00001 2.06208 A76 2.10239 0.00000 0.00001 0.00000 0.00001 2.10240 A77 2.11870 0.00000 0.00001 0.00000 0.00001 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0.00000 0.00007 1.36138 D67 0.30957 0.00000 0.00001 0.00000 0.00001 0.30957 D68 -2.84755 0.00000 0.00005 0.00000 0.00005 -2.84750 D69 -0.01464 0.00000 -0.00002 0.00000 -0.00002 -0.01466 D70 3.13776 0.00000 -0.00008 0.00000 -0.00008 3.13768 D71 3.10430 0.00000 0.00005 0.00000 0.00005 3.10435 D72 -0.02648 0.00000 -0.00001 0.00000 -0.00001 -0.02649 D73 2.83207 0.00000 -0.00004 0.00000 -0.00004 2.83203 D74 -0.30739 0.00000 0.00000 0.00000 0.00000 -0.30740 D75 -0.32082 0.00000 0.00002 0.00000 0.00002 -0.32080 D76 2.82290 0.00000 0.00006 0.00000 0.00006 2.82295 D77 3.13238 0.00000 0.00007 0.00000 0.00007 3.13245 D78 -0.02780 0.00000 0.00003 0.00000 0.00003 -0.02777 D79 -0.01132 0.00000 0.00003 0.00000 0.00003 -0.01129 D80 3.11168 0.00000 -0.00001 0.00000 -0.00001 3.11168 D81 -3.13604 0.00000 -0.00005 0.00000 -0.00005 -3.13609 D82 -0.00088 0.00000 -0.00005 0.00000 -0.00005 -0.00092 D83 0.00763 0.00000 -0.00001 0.00000 -0.00001 0.00762 D84 -3.14039 0.00000 -0.00001 0.00000 -0.00001 -3.14040 D85 0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13922 0.00000 -0.00003 0.00000 -0.00003 3.13918 D87 -3.11596 0.00000 0.00002 0.00000 0.00002 -3.11594 D88 0.01596 0.00000 0.00001 0.00000 0.00001 0.01597 D89 3.13816 0.00000 -0.00007 0.00000 -0.00007 3.13809 D90 0.00050 0.00000 -0.00002 0.00000 -0.00002 0.00048 D91 0.00622 0.00000 -0.00006 0.00000 -0.00006 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14140 0.00000 0.00009 0.00000 0.00009 3.14149 D94 0.00295 0.00000 0.00005 0.00000 0.00005 0.00301 D95 -0.00413 0.00000 0.00003 0.00000 0.00003 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D98 -3.13514 0.00000 -0.00003 0.00000 -0.00002 -3.13516 D99 3.13844 0.00000 0.00002 0.00000 0.00002 3.13846 D100 0.00330 0.00000 0.00001 0.00000 0.00001 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02704 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00176 0.00000 -0.00005 0.00000 -0.00005 0.00171 D104 3.13836 0.00000 -0.00005 0.00000 -0.00005 3.13831 D105 -0.02231 0.00000 0.00001 0.00000 0.00001 -0.02230 D106 3.10854 0.00000 0.00003 0.00000 0.00003 3.10856 D107 -3.13286 0.00000 0.00006 0.00000 0.00006 -3.13280 D108 -0.00201 0.00000 0.00008 0.00000 0.00008 -0.00193 D109 3.13923 0.00000 0.00001 0.00000 0.00001 3.13925 D110 -0.00038 0.00000 0.00000 0.00000 0.00001 -0.00037 D111 0.00267 0.00000 0.00001 0.00000 0.00001 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14048 0.00000 0.00001 0.00000 0.00001 -3.14047 D114 0.00052 0.00000 0.00001 0.00000 0.00001 0.00053 D115 -0.00087 0.00000 0.00002 0.00000 0.00002 -0.00086 D116 3.14012 0.00000 0.00002 0.00000 0.00002 3.14014 D117 0.00066 0.00000 0.00001 0.00000 0.00001 0.00067 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13184 0.00000 -0.00004 0.00000 -0.00004 3.13180 D122 0.00081 0.00000 -0.00006 0.00000 -0.00006 0.00075 D123 -0.00869 0.00000 -0.00004 0.00000 -0.00004 -0.00872 D124 -3.13972 0.00000 -0.00005 0.00000 -0.00005 -3.13977 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000538 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-6.959358D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992871 7.927247 6.676612 2 9 0 -2.008220 10.811961 2.835796 3 9 0 2.410641 9.471199 -0.001272 4 8 0 1.072975 8.393579 4.469784 5 7 0 1.117558 11.168658 5.085052 6 7 0 2.150451 10.905440 5.917309 7 7 0 2.702073 12.547910 4.464186 8 7 0 -0.511188 7.358215 6.486002 9 7 0 3.789609 4.282764 11.979353 10 6 0 3.071516 11.757069 5.506379 11 6 0 1.466674 12.143158 4.227427 12 6 0 -0.104995 10.395905 5.144848 13 6 0 -0.064652 9.168948 4.192746 14 6 0 -1.365124 8.318993 4.371652 15 6 0 -1.373246 7.103713 3.433125 16 6 0 -1.499127 7.858964 5.799887 17 6 0 -2.209189 7.235606 8.040151 18 6 0 -0.890800 7.007281 7.765121 19 6 0 2.997897 4.745118 11.268982 20 6 0 0.109868 6.429481 8.681375 21 6 0 -0.108306 6.399069 10.064158 22 6 0 0.832882 5.844394 10.916444 23 6 0 2.017663 5.316996 10.389950 24 6 0 2.251520 5.349751 9.010910 25 6 0 1.300895 5.903249 8.167521 26 6 0 0.061709 9.652646 2.750729 27 6 0 1.187193 9.326284 1.996229 28 6 0 1.312092 9.800865 0.700739 29 6 0 0.351366 10.601341 0.105451 30 6 0 -0.777132 10.933129 0.846806 31 6 0 -0.900392 10.457877 2.141109 32 1 0 4.041861 11.814066 5.978981 33 1 0 0.798870 12.522199 3.467293 34 1 0 0.906315 7.948044 5.319922 35 1 0 -2.219947 8.956324 4.135331 36 1 0 -2.757672 7.021922 8.945367 37 1 0 -1.011542 6.826248 10.485618 38 1 0 0.658298 5.826306 11.986005 39 1 0 3.170388 4.941388 8.606019 40 1 0 1.475838 5.924992 7.098389 41 1 0 1.960864 8.706605 2.429081 42 1 0 0.483673 10.955188 -0.909697 43 1 0 -1.560760 11.556281 0.432868 44 1 0 -0.945943 11.045302 4.899818 45 1 0 -0.211068 10.061043 6.177043 46 1 0 -0.493674 6.482371 3.614211 47 1 0 -2.269508 6.501839 3.599612 48 1 0 -1.364696 7.426080 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903364 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649587 4.244084 4.789672 0.000000 5 N 5.471328 3.867412 5.515807 2.842817 0.000000 6 N 5.991655 5.176776 6.095436 3.092851 1.352332 7 N 7.660140 5.277502 5.430598 4.462338 2.190548 8 N 2.553210 5.243422 7.422029 2.765264 4.374351 9 N 9.348976 12.643175 13.128472 8.981789 10.103800 10 C 7.267308 5.816267 5.999681 4.047439 2.083674 11 C 6.607568 3.972860 5.090416 3.777973 1.344267 12 C 4.096389 3.021107 5.802246 2.419222 1.447535 13 C 4.035576 2.884140 4.879367 1.404329 2.488508 14 C 2.848836 2.997885 5.891218 2.441213 3.846198 15 C 3.717741 3.809343 5.631863 2.953373 5.045468 16 C 1.733372 4.214879 7.179070 2.944604 4.279264 17 C 1.718069 6.317913 9.539664 4.986083 5.938750 18 C 2.539663 6.326331 8.791318 4.078907 5.341660 19 C 8.191770 11.531974 12.235168 7.952716 9.112548 20 C 3.986147 7.606788 9.483352 4.745815 6.033968 21 C 4.704414 8.679431 10.821089 6.055619 7.003086 22 C 6.078720 9.901791 11.612044 6.936528 7.901516 23 C 6.760749 10.171903 11.197738 6.738410 7.949470 24 C 6.292540 9.279717 9.911159 5.592467 7.110408 25 C 4.975520 7.966993 8.982816 4.463961 6.104077 26 C 5.264980 2.373995 3.622695 2.358613 2.976940 27 C 6.429326 3.622536 2.346878 2.646027 3.597224 28 C 7.599619 4.074954 1.344734 4.030301 4.596836 29 C 7.843141 3.614801 2.351431 4.943919 5.070042 30 C 6.923255 2.342293 3.608099 4.795641 4.648447 31 C 5.599405 1.354713 4.065252 3.684864 3.639249 32 H 8.067311 6.891103 6.626713 4.774065 3.125253 33 H 6.766876 3.347156 4.892581 4.257420 2.133256 34 H 4.128521 4.781988 5.735687 0.974172 3.236068 35 H 2.848600 2.275304 6.230484 3.357361 4.115256 36 H 2.454013 7.228619 10.618510 6.048647 6.864026 37 H 4.432425 8.683263 11.343808 6.556829 7.249531 38 H 6.777509 10.756087 12.651117 7.953391 8.739267 39 H 7.115035 9.725075 9.756119 5.781454 7.442460 40 H 4.914903 7.361441 7.990909 3.628469 5.628314 41 H 6.571789 4.511271 2.587184 2.247399 3.718474 42 H 8.877324 4.500973 2.596279 5.987314 6.031948 43 H 7.362416 2.555053 4.506449 5.765062 5.382050 44 H 4.131487 2.333039 6.145335 3.360445 2.075467 45 H 3.541339 3.867501 6.737422 2.709970 2.045605 46 H 4.208557 4.652433 5.517233 2.615169 5.169210 47 H 3.467416 4.385070 6.609634 3.938028 5.954658 48 H 4.613149 3.475264 4.914433 3.347495 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471078 6.430064 0.000000 9 N 9.126613 11.223774 7.624444 0.000000 10 C 1.320036 1.359443 5.757199 9.913641 0.000000 11 C 2.203451 1.321396 5.648786 11.281586 2.088133 12 C 2.437900 3.601952 3.345333 9.962374 3.474722 13 C 3.300940 4.375595 2.955871 9.968017 4.273120 14 C 4.630123 5.868083 2.474426 10.036909 5.726408 15 C 5.748107 6.878269 3.182448 10.375492 6.760770 16 C 4.755442 6.435868 1.302892 8.885141 6.014329 17 C 6.081168 8.070229 2.305129 7.760294 7.399289 18 C 5.278188 7.382647 1.379639 6.862141 6.585010 19 C 8.204154 10.357429 6.482194 1.159830 9.076369 20 C 5.642539 7.870158 2.463314 5.387536 6.872783 21 C 6.527306 8.778734 3.726322 4.831196 7.719636 22 C 7.234745 9.490133 4.871036 3.508661 8.321058 23 C 7.159110 9.373858 5.079613 2.595310 8.150731 24 C 6.359738 8.525795 4.247545 3.509392 7.349003 25 C 5.550416 7.734953 2.868462 4.832156 6.669631 26 C 3.994942 4.276682 4.420960 11.309304 4.591421 27 C 4.335489 4.331806 5.188050 11.483573 4.666963 28 C 5.397734 4.862287 6.539125 12.798229 5.478730 29 C 6.091541 5.321045 7.209251 13.882921 6.156699 30 C 5.855041 5.272364 6.682161 13.748312 6.099393 31 C 4.875206 4.768928 5.351400 12.526738 5.365538 32 H 2.099246 2.151316 6.390769 9.632685 1.080819 33 H 3.231603 2.148637 6.123364 12.218346 3.147733 34 H 3.263577 5.011566 1.927941 8.129926 4.385377 35 H 5.106357 6.101960 3.316545 10.930947 6.141948 36 H 6.952734 8.968073 3.347873 7.718481 8.260005 37 H 6.892566 9.098681 4.065744 5.634856 8.110313 38 H 8.053149 10.292460 5.827904 3.491086 9.109507 39 H 6.621129 8.673711 4.887691 3.492363 7.488060 40 H 5.162839 7.232269 2.525354 5.645729 6.252503 41 H 4.127778 4.409837 4.938401 10.682807 4.473102 42 H 7.027705 6.027992 8.283981 14.885498 6.964623 43 H 6.654005 5.950345 7.440820 14.657825 6.873050 44 H 3.262285 3.969335 4.037277 10.875532 4.124864 45 H 2.521357 4.195804 2.736934 9.113766 3.755217 46 H 5.644395 6.908402 3.002431 9.651962 6.641786 47 H 6.655784 7.875219 3.486592 10.576259 7.731736 48 H 6.075145 6.861190 4.184987 11.331897 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345458 1.553560 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838842 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967954 2.521245 1.506466 2.487531 17 C 7.220312 4.774715 4.810340 3.917150 4.684110 18 C 6.667098 4.355008 4.256429 3.668952 4.359844 19 C 10.327591 8.891814 8.889465 8.909641 9.277420 20 C 7.370528 5.318431 5.261456 4.931488 5.495302 21 C 8.339218 6.338322 6.492119 6.137616 6.787282 22 C 9.209727 7.409938 7.554226 7.334111 7.902718 23 C 9.212859 7.603426 7.588076 7.528290 7.942798 24 C 8.345542 6.779621 6.570054 6.589327 6.879462 25 C 7.381618 5.594375 5.322437 5.229924 5.568361 26 C 3.218263 2.512375 1.526219 2.538084 3.003634 27 C 3.604322 3.567582 2.533093 3.629269 3.682437 28 C 4.236480 4.702373 3.806423 4.779020 4.685254 29 C 4.540022 5.064187 4.350955 5.133802 5.126510 30 C 4.234081 4.383326 3.849062 4.427638 4.659273 31 C 3.577136 3.107884 2.563009 3.125079 3.625370 32 H 3.131745 4.461319 5.201032 6.635852 7.615260 33 H 1.080481 2.855221 3.537830 4.813281 5.837742 34 H 4.371101 2.654321 1.924553 2.489228 3.077222 35 H 4.873969 2.750371 2.166519 1.092136 2.154567 36 H 8.144391 5.732748 5.869367 4.953832 5.684024 37 H 8.577648 6.487535 6.781230 6.303483 7.067211 38 H 10.037511 8.262281 8.510628 8.263541 8.883169 39 H 8.598849 7.242900 6.914819 7.064627 7.216585 40 H 6.848948 5.128783 4.619428 4.608405 4.789658 41 H 3.910009 3.807479 2.725251 3.871178 3.833231 42 H 5.363545 6.108752 5.433806 6.185485 6.094433 43 H 4.889629 5.066407 4.698339 5.102188 5.372343 44 H 2.734615 1.090390 2.190281 2.808458 4.227281 45 H 3.309233 1.090326 2.180529 2.761526 4.198279 46 H 6.021919 4.220151 2.781449 2.169406 1.092019 47 H 6.795417 4.715572 3.510935 2.171636 1.092362 48 H 5.800460 4.242458 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735002 6.613745 5.702315 0.000000 20 C 3.596562 2.537525 1.474691 4.227706 0.000000 21 C 4.716957 3.034816 2.503556 3.719630 1.400220 22 C 5.972932 4.411658 3.775477 2.453565 2.420869 23 C 6.316493 5.202777 4.266843 1.435479 2.792227 24 C 5.538427 4.939306 3.764781 2.453885 2.420967 25 C 4.155795 3.756606 2.486833 3.720235 1.399825 26 C 3.866635 6.243160 5.748857 10.259906 6.750087 27 C 4.882332 7.241225 6.555605 10.499985 7.365004 28 C 6.138016 8.535042 7.909636 11.835974 8.746549 29 C 6.585709 8.991334 8.551654 12.881146 9.539875 30 C 5.874077 8.213810 7.955393 12.695041 9.080203 31 C 4.527636 6.847968 6.598197 11.452088 7.747495 32 H 6.810099 8.017876 7.115239 8.890670 7.194252 33 H 5.698030 7.609698 7.193096 11.233213 8.048763 34 H 2.454476 4.196853 3.177052 7.072819 3.773557 35 H 2.120030 4.267155 4.329062 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611323 2.939977 37 H 4.822895 2.753587 2.729186 4.584797 2.161083 38 H 6.859609 5.077240 4.648685 2.675223 3.403700 39 H 6.179887 5.875670 4.633387 2.675752 3.403951 40 H 3.778461 4.022940 2.686421 4.593758 2.150866 41 H 4.904321 7.144039 6.284347 9.742313 6.906711 42 H 7.650923 10.059154 9.629518 13.899875 10.611806 43 H 6.517580 8.772654 8.654721 13.586562 9.854591 44 H 3.356917 5.096201 4.951628 9.788383 6.059762 45 H 2.578856 3.930236 3.508488 8.030216 4.422999 46 H 2.771845 4.806174 4.202772 8.590962 5.103255 47 H 2.697497 4.501161 4.416761 9.468414 5.611683 48 H 3.440342 5.716546 5.412660 10.250090 6.538714 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399112 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006305 9.043030 8.998962 7.905697 6.703372 27 C 8.679770 9.582241 9.339092 8.133349 7.057970 28 C 10.062970 10.965580 10.699707 9.473852 8.422848 29 C 10.818791 11.821082 11.682113 10.511755 9.379267 30 C 10.293911 11.396709 11.420307 10.344053 9.121993 31 C 8.937339 10.064540 10.148254 9.122590 7.868159 32 H 7.952028 8.385289 8.109621 7.361065 6.873162 33 H 9.046233 10.004203 10.065962 9.180735 8.133552 34 H 5.092795 5.979281 5.819166 4.710000 3.527847 35 H 6.793348 8.061474 8.385839 7.534763 6.162479 36 H 2.942581 4.261900 5.272325 5.281331 4.281172 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873092 3.408434 2.156912 1.083982 2.147665 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240182 9.027731 8.652636 7.394147 6.420596 42 H 11.896813 12.887970 12.721020 11.531030 10.420452 43 H 11.021262 12.176229 12.283211 11.253324 9.998535 44 H 6.997109 8.149445 8.469829 7.717781 6.493602 45 H 5.341375 6.428988 6.724716 6.024236 4.851318 46 H 6.461986 7.449119 7.319532 6.159811 4.928335 47 H 6.817017 7.974528 8.117412 7.144869 5.828540 48 H 7.844303 8.946465 8.938412 7.825008 6.542897 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561920 5.495499 6.274110 7.041932 7.094925 33 H 3.048147 3.539589 3.914444 3.897683 3.446139 34 H 3.196838 3.609068 4.993441 5.876960 5.635023 35 H 2.758249 4.039954 4.998497 5.055459 4.099252 36 H 7.296790 8.316403 9.605175 10.031075 9.209058 37 H 8.304752 9.118901 10.487683 11.129094 10.479891 38 H 10.014345 10.598359 11.982562 12.807917 12.337822 39 H 8.132912 8.176167 9.463680 10.594414 10.568314 40 H 5.898924 6.138741 7.481920 8.487276 8.321033 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751988 3.992007 4.927434 4.986588 4.058076 45 H 3.461332 4.469252 5.690133 6.121477 5.430689 46 H 3.332371 3.678454 4.770903 5.476441 5.248631 47 H 4.010331 4.743112 5.667000 5.990330 5.425998 48 H 2.668836 3.205870 3.956872 4.271323 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402684 0.000000 33 H 2.984573 4.162574 0.000000 34 H 4.434895 5.021168 4.936260 0.000000 35 H 2.823616 7.125726 4.719639 3.491904 0.000000 36 H 7.845584 8.831632 8.538812 5.237017 5.212245 37 H 9.101204 8.409815 9.218370 5.623257 6.806146 38 H 10.991039 9.131600 10.836199 6.999997 8.928291 39 H 9.423266 7.409082 9.460407 4.996443 8.072328 40 H 7.125176 6.520639 7.560838 2.753188 5.623834 41 H 3.366997 5.156418 4.121513 3.169298 4.522481 42 H 3.386794 7.800786 4.659712 6.930346 6.062782 43 H 2.135572 7.887661 3.963405 6.556610 4.571929 44 H 2.820925 5.160792 2.697725 3.633229 2.563466 45 H 4.113563 4.604315 3.797368 2.539284 3.069949 46 H 4.259119 7.388517 6.178331 2.649078 3.061377 47 H 4.433051 8.585717 6.758489 3.890607 2.512757 48 H 3.077188 7.833862 5.640302 3.743942 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336586 0.000000 38 H 4.726926 2.457521 0.000000 39 H 6.291715 4.957230 4.303253 0.000000 40 H 4.747334 4.297981 4.956501 2.472231 0.000000 41 H 8.219776 8.790832 10.066161 7.334464 5.456652 42 H 11.095007 12.212167 13.879303 11.572946 9.508770 43 H 9.718829 11.123518 13.085558 11.530003 9.239130 44 H 5.986352 7.000421 8.945701 8.242444 6.075879 45 H 4.835810 5.446878 7.241052 6.598866 4.560860 46 H 5.817046 6.899469 8.476107 6.381076 4.040933 47 H 5.393133 7.007482 8.908422 7.555898 5.157694 48 H 6.714360 8.125950 9.937001 8.086121 5.700456 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474771 5.983510 4.537923 0.000000 45 H 4.538613 7.176632 6.087114 1.772036 0.000000 46 H 3.518026 6.436384 6.083107 4.762108 4.410767 47 H 4.911943 6.909862 6.006495 4.907690 4.852655 48 H 3.563799 5.172622 4.574446 4.424437 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729769 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 3126.4898847717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474291428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000134 0.000004 0.000010 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3523 705. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000206 0.000001950 0.000001131 2 9 0.000000427 0.000001900 0.000001173 3 9 -0.000001411 -0.000000466 -0.000000702 4 8 -0.000000441 -0.000000194 -0.000000538 5 7 0.000001669 -0.000000442 0.000000125 6 7 0.000001483 -0.000001188 -0.000000414 7 7 0.000002246 -0.000001260 -0.000000293 8 7 -0.000000413 0.000000444 0.000000071 9 7 0.000000053 -0.000003220 -0.000001806 10 6 0.000001932 -0.000001690 -0.000000577 11 6 0.000001634 -0.000000532 0.000000214 12 6 0.000001046 0.000000330 0.000000468 13 6 -0.000000217 0.000000380 0.000000264 14 6 -0.000000435 0.000001265 0.000000746 15 6 -0.000001644 0.000001327 0.000000401 16 6 -0.000000391 0.000000934 0.000000465 17 6 0.000000131 0.000001120 0.000000737 18 6 0.000000011 0.000000409 0.000000324 19 6 -0.000000814 -0.000002124 -0.000002261 20 6 -0.000000020 -0.000000305 -0.000000190 21 6 0.000000503 -0.000000494 0.000000043 22 6 0.000000896 -0.000001332 -0.000000783 23 6 0.000000111 -0.000001862 -0.000000894 24 6 -0.000000606 -0.000001761 -0.000000690 25 6 -0.000000441 -0.000001070 -0.000000774 26 6 -0.000000386 0.000000449 0.000000226 27 6 -0.000000903 0.000000017 -0.000000122 28 6 -0.000001101 0.000000115 -0.000000062 29 6 -0.000000785 0.000000800 0.000000277 30 6 -0.000000310 0.000001361 0.000000844 31 6 0.000000026 0.000001248 0.000000833 32 1 0.000002219 -0.000002369 -0.000000938 33 1 0.000001675 0.000000052 0.000000418 34 1 -0.000000558 -0.000000336 -0.000000316 35 1 -0.000000183 0.000001785 0.000001079 36 1 0.000000418 0.000001435 0.000000990 37 1 0.000000832 0.000000105 0.000000256 38 1 0.000000790 -0.000001185 -0.000000601 39 1 -0.000001074 -0.000002185 -0.000001644 40 1 -0.000000965 -0.000000926 -0.000000860 41 1 -0.000001021 -0.000000560 -0.000000585 42 1 -0.000000953 0.000000858 0.000000294 43 1 -0.000000064 0.000001911 0.000001166 44 1 0.000001367 0.000000905 0.000000955 45 1 0.000001275 0.000000251 0.000000388 46 1 -0.000001984 0.000000788 0.000000015 47 1 -0.000001967 0.000001868 0.000000683 48 1 -0.000001861 0.000001495 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003220 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000801 RMS 0.000000095 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= -6.97D-09 DEPred=-6.96D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00020 0.00291 0.00359 0.00444 0.00657 Eigenvalues --- 0.00876 0.01160 0.01191 0.01358 0.01697 Eigenvalues --- 0.01807 0.01942 0.01982 0.02067 0.02128 Eigenvalues --- 0.02136 0.02156 0.02172 0.02190 0.02207 Eigenvalues --- 0.02210 0.02221 0.02230 0.02247 0.02251 Eigenvalues --- 0.02279 0.02313 0.02354 0.02441 0.02501 Eigenvalues --- 0.02928 0.03212 0.03951 0.04218 0.04375 Eigenvalues --- 0.04718 0.05035 0.05185 0.05539 0.05585 Eigenvalues --- 0.05927 0.06334 0.06580 0.06667 0.07412 Eigenvalues --- 0.07909 0.08442 0.08654 0.08883 0.12834 Eigenvalues --- 0.13211 0.14550 0.14723 0.15100 0.15469 Eigenvalues --- 0.15652 0.15885 0.15916 0.15978 0.16004 Eigenvalues --- 0.16019 0.16040 0.16095 0.16852 0.17989 Eigenvalues --- 0.18589 0.18976 0.20495 0.21469 0.21983 Eigenvalues --- 0.22107 0.22855 0.22951 0.23605 0.23713 Eigenvalues --- 0.23897 0.24204 0.24581 0.24816 0.24909 Eigenvalues --- 0.25218 0.25598 0.25756 0.26723 0.26975 Eigenvalues --- 0.28802 0.29073 0.29773 0.30196 0.31841 Eigenvalues --- 0.32458 0.33472 0.34269 0.34373 0.34575 Eigenvalues --- 0.34626 0.34734 0.34763 0.35352 0.35403 Eigenvalues --- 0.35468 0.35505 0.35564 0.35588 0.35622 Eigenvalues --- 0.35657 0.35884 0.36126 0.36490 0.37169 Eigenvalues --- 0.38742 0.40411 0.41590 0.41849 0.42556 Eigenvalues --- 0.43143 0.43621 0.44206 0.45746 0.45883 Eigenvalues --- 0.46384 0.46926 0.47153 0.47561 0.48090 Eigenvalues --- 0.48263 0.49175 0.50256 0.51437 0.52931 Eigenvalues --- 0.53619 0.53911 0.55403 0.59540 0.63940 Eigenvalues --- 0.67768 0.83949 1.31317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-3.15898601D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.64108 0.00368 0.38220 -0.00506 -0.02190 Iteration 1 RMS(Cart)= 0.00006928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00001 0.00001 2.54030 R9 2.73544 0.00000 0.00000 0.00001 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49450 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00001 0.00001 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00001 0.00001 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 -0.00001 -0.00001 2.06383 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00001 0.00001 2.78677 R32 2.71266 0.00000 0.00000 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63592 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 -0.00001 -0.00001 1.86092 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 -0.00001 -0.00001 2.11267 A5 2.25582 0.00000 0.00000 0.00001 0.00001 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00904 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 -0.00001 -0.00001 2.14435 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95451 0.00000 0.00000 -0.00001 -0.00001 1.95450 A16 1.90091 0.00000 0.00000 0.00001 0.00001 1.90092 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 -0.00001 -0.00001 1.89717 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 -0.00001 -0.00001 1.92943 A23 1.86952 0.00000 0.00000 -0.00001 -0.00001 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91510 A25 1.90804 0.00000 0.00000 -0.00001 -0.00001 1.90803 A26 1.92750 0.00000 0.00000 0.00002 0.00002 1.92752 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 -0.00001 -0.00001 1.92665 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00001 0.00001 1.91488 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 -0.00001 -0.00001 1.88990 A33 1.92272 0.00000 0.00000 0.00001 0.00001 1.92273 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 -0.00001 -0.00001 1.92873 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98475 A40 2.14617 0.00000 0.00000 -0.00002 -0.00002 2.14616 A41 2.15218 0.00000 0.00000 0.00001 0.00001 2.15219 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 -0.00001 2.20844 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 -0.00001 -0.00001 2.09296 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 -0.00001 -0.00001 2.09916 A67 2.13978 0.00000 0.00000 0.00001 0.00001 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 -0.00001 -0.00001 2.13815 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06209 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10239 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14139 A85 3.14200 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D2 3.12768 0.00000 0.00000 0.00000 0.00000 3.12769 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11299 0.00000 0.00000 0.00000 0.00000 -3.11299 D5 1.26202 0.00000 0.00000 -0.00006 -0.00006 1.26196 D6 -0.85160 0.00000 0.00000 -0.00006 -0.00006 -0.85166 D7 -2.95251 0.00000 0.00000 -0.00007 -0.00007 -2.95258 D8 0.00515 0.00000 0.00000 0.00002 0.00002 0.00517 D9 3.08652 0.00000 0.00000 -0.00001 -0.00001 3.08652 D10 -0.00620 0.00000 0.00000 -0.00003 -0.00003 -0.00623 D11 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D12 -3.08116 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 -0.00002 -0.00002 3.13806 D90 0.00048 0.00000 0.00000 -0.00001 -0.00001 0.00048 D91 0.00616 0.00000 0.00000 -0.00002 -0.00002 0.00614 D92 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13145 D93 3.14149 0.00000 0.00000 0.00003 0.00003 3.14152 D94 0.00301 0.00000 0.00000 0.00002 0.00002 0.00303 D95 -0.00410 0.00000 0.00000 0.00001 0.00001 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13517 D99 3.13846 0.00000 0.00000 0.00001 0.00001 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00332 D101 -3.10955 0.00000 0.00000 0.00002 0.00002 -3.10953 D102 0.02705 0.00000 0.00000 0.00002 0.00002 0.02707 D103 0.00171 0.00000 0.00000 -0.00001 -0.00001 0.00170 D104 3.13831 0.00000 0.00000 -0.00001 -0.00001 3.13830 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00000 -0.00001 -0.00001 3.10856 D107 -3.13280 0.00000 0.00000 0.00002 0.00003 -3.13278 D108 -0.00193 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 -0.00001 -0.00001 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D116 3.14014 0.00000 0.00000 0.00001 0.00001 3.14015 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 -0.00002 -0.00002 3.13178 D122 0.00075 0.00000 0.00000 -0.00001 -0.00001 0.00073 D123 -0.00872 0.00000 0.00000 -0.00002 -0.00002 -0.00874 D124 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.004851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992884 7.927201 6.676598 2 9 0 -2.008253 10.811949 2.835784 3 9 0 2.410697 9.471343 -0.001219 4 8 0 1.072933 8.393519 4.469731 5 7 0 1.117577 11.168588 5.085049 6 7 0 2.150480 10.905314 5.917275 7 7 0 2.702121 12.547806 4.464181 8 7 0 -0.511190 7.358202 6.485992 9 7 0 3.789660 4.282951 11.979413 10 6 0 3.071561 11.756925 5.506346 11 6 0 1.466712 12.143087 4.227426 12 6 0 -0.104994 10.395858 5.144855 13 6 0 -0.064682 9.168912 4.192728 14 6 0 -1.365161 8.318964 4.371638 15 6 0 -1.373314 7.103703 3.433089 16 6 0 -1.499139 7.858927 5.799872 17 6 0 -2.209196 7.235571 8.040137 18 6 0 -0.890805 7.007258 7.765108 19 6 0 2.997938 4.745249 11.269015 20 6 0 0.109869 6.429480 8.681375 21 6 0 -0.108320 6.399066 10.064158 22 6 0 0.832877 5.844426 10.916455 23 6 0 2.017680 5.317064 10.389972 24 6 0 2.251550 5.349811 9.010934 25 6 0 1.300916 5.903276 8.167535 26 6 0 0.061684 9.652649 2.750724 27 6 0 1.187195 9.326337 1.996242 28 6 0 1.312122 9.800961 0.700770 29 6 0 0.351388 10.601433 0.105484 30 6 0 -0.777134 10.933175 0.846820 31 6 0 -0.900411 10.457885 2.141108 32 1 0 4.041917 11.813877 5.978927 33 1 0 0.798897 12.522159 3.467317 34 1 0 0.906291 7.948015 5.319889 35 1 0 -2.219981 8.956305 4.135348 36 1 0 -2.757676 7.021887 8.945355 37 1 0 -1.011575 6.826217 10.485606 38 1 0 0.658280 5.826338 11.986013 39 1 0 3.170434 4.941476 8.606053 40 1 0 1.475865 5.925016 7.098404 41 1 0 1.960870 8.706659 2.429093 42 1 0 0.483714 10.955310 -0.909652 43 1 0 -1.560763 11.556324 0.432880 44 1 0 -0.945940 11.045271 4.899857 45 1 0 -0.211054 10.060979 6.177046 46 1 0 -0.493762 6.482329 3.614158 47 1 0 -2.269596 6.501855 3.599562 48 1 0 -1.364760 7.426098 2.389508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903379 0.000000 3 F 8.727905 5.419680 0.000000 4 O 4.649579 4.244088 4.789647 0.000000 5 N 5.471336 3.867453 5.515698 2.842818 0.000000 6 N 5.991656 5.176810 6.095290 3.092831 1.352332 7 N 7.660149 5.277547 5.430410 4.462330 2.190548 8 N 2.553213 5.243432 7.422042 2.765255 4.374307 9 N 9.348974 12.643162 13.128462 8.981799 10.103677 10 C 7.267309 5.816303 5.999492 4.047417 2.083671 11 C 6.607583 3.972906 5.090262 3.777967 1.344270 12 C 4.096390 3.021148 5.802199 2.419228 1.447539 13 C 4.035571 2.884152 4.879361 1.404326 2.488509 14 C 2.848825 2.997897 5.891262 2.441205 3.846207 15 C 3.717729 3.809331 5.631957 2.953367 5.045474 16 C 1.733374 4.214896 7.179092 2.944591 4.279256 17 C 1.718068 6.317922 9.539681 4.986082 5.938736 18 C 2.539663 6.326341 8.791329 4.078908 5.341627 19 C 8.191768 11.531963 12.235155 7.952722 9.112436 20 C 3.986148 7.606800 9.483364 4.745829 6.033920 21 C 4.704409 8.679439 10.821098 6.055643 7.003049 22 C 6.078716 9.901795 11.612048 6.936552 7.901459 23 C 6.760748 10.171905 11.197739 6.738426 7.949386 24 C 6.292547 9.279727 9.911169 5.592479 7.110319 25 C 4.975528 7.967008 8.982831 4.463971 6.104002 26 C 5.264983 2.373994 3.622696 2.358604 2.976921 27 C 6.429338 3.622535 2.346878 2.646007 3.597147 28 C 7.599643 4.074956 1.344733 4.030281 4.596754 29 C 7.843164 3.614797 2.351434 4.943901 5.069988 30 C 6.923275 2.342291 3.608101 4.795631 4.648433 31 C 5.599417 1.354713 4.065252 3.684858 3.639253 32 H 8.067306 6.891136 6.626499 4.774033 3.125249 33 H 6.766885 3.347199 4.892455 4.257416 2.133252 34 H 4.128518 4.781993 5.735674 0.974172 3.236029 35 H 2.848577 2.275326 6.230540 3.357353 4.115267 36 H 2.454012 7.228628 10.618527 6.048648 6.864013 37 H 4.432414 8.683271 11.343815 6.556856 7.249516 38 H 6.777501 10.756087 12.651118 7.953418 8.739216 39 H 7.115043 9.725083 9.756128 5.781460 7.442353 40 H 4.914915 7.361461 7.990932 3.628468 5.628234 41 H 6.571798 4.511272 2.587181 2.247374 3.718378 42 H 8.877352 4.500971 2.596281 5.987296 6.031891 43 H 7.362440 2.555052 4.506449 5.765054 5.382055 44 H 4.131483 2.333098 6.145308 3.360452 2.075477 45 H 3.541348 3.867545 6.737374 2.709975 2.045609 46 H 4.208539 4.652435 5.517340 2.615184 5.169232 47 H 3.467407 4.385038 6.609737 3.938030 5.954663 48 H 4.613137 3.475231 4.914538 3.347473 5.237764 6 7 8 9 10 6 N 0.000000 7 N 2.261320 0.000000 8 N 4.471010 6.430014 0.000000 9 N 9.126452 11.223604 7.624444 0.000000 10 C 1.320035 1.359444 5.757132 9.913453 0.000000 11 C 2.203454 1.321395 5.648747 11.281451 2.088132 12 C 2.437898 3.601957 3.345294 9.962286 3.474721 13 C 3.300924 4.375593 2.955859 9.968001 4.273105 14 C 4.630112 5.868088 2.474434 10.036923 5.726399 15 C 5.748092 6.878269 3.182491 10.375577 6.760754 16 C 4.755415 6.435856 1.302892 8.885140 6.014303 17 C 6.081146 8.070214 2.305132 7.760292 7.399266 18 C 5.278138 7.382609 1.379640 6.862140 6.584959 19 C 8.204006 10.357277 6.482192 1.159831 9.076199 20 C 5.642468 7.870096 2.463320 5.387532 6.872707 21 C 6.527258 8.778686 3.726328 4.831190 7.719582 22 C 7.234672 9.490060 4.871041 3.508654 8.320976 23 C 7.158994 9.373745 5.079615 2.595308 8.150600 24 C 6.359603 8.525674 4.247552 3.509393 7.348854 25 C 5.550299 7.734855 2.868470 4.832155 6.669506 26 C 3.994907 4.276655 4.420961 11.309295 4.591382 27 C 4.335388 4.331696 5.188056 11.483566 4.666843 28 C 5.397625 4.862151 6.539138 12.798219 5.478592 29 C 6.091469 5.320954 7.209263 13.882907 6.156607 30 C 5.855016 5.272338 6.682171 13.748298 6.099360 31 C 4.875199 4.768929 5.351406 12.526724 5.365528 32 H 2.099243 2.151316 6.390691 9.632462 1.080818 33 H 3.231603 2.148641 6.123330 12.218223 3.147733 34 H 3.263510 5.011519 1.927934 8.129931 4.385311 35 H 5.106353 6.101976 3.316539 10.930937 6.141948 36 H 6.952717 8.968059 3.347876 7.718477 8.259986 37 H 6.892552 9.098664 4.065748 5.634849 8.110297 38 H 8.053089 10.292394 5.827907 3.491078 9.109439 39 H 6.620967 8.673562 4.887697 3.492371 7.487877 40 H 5.162707 7.232163 2.525363 5.645731 6.252364 41 H 4.127644 4.409699 4.938405 10.682803 4.472945 42 H 7.027627 6.027890 8.283995 14.885485 6.964522 43 H 6.654001 5.950345 7.440833 14.657810 6.873043 44 H 3.262291 3.969354 4.037240 10.875430 4.124875 45 H 2.521354 4.195808 2.736883 9.113659 3.755214 46 H 5.644392 6.908417 3.002480 9.652070 6.641782 47 H 6.655773 7.875218 3.486660 10.576390 7.731723 48 H 6.075113 6.861172 4.185017 11.331976 6.939141 11 12 13 14 15 11 C 0.000000 12 C 2.522846 0.000000 13 C 3.345458 1.553566 0.000000 14 C 4.760696 2.549387 1.563863 0.000000 15 C 5.838846 3.921360 2.560207 1.535513 0.000000 16 C 5.442691 2.967946 2.521238 1.506465 2.487541 17 C 7.220304 4.774697 4.810334 3.917144 4.684120 18 C 6.667070 4.354978 4.256422 3.668954 4.359875 19 C 10.327470 8.891732 8.889448 8.909651 9.277494 20 C 7.370482 5.318392 5.261456 4.931501 5.495355 21 C 8.339182 6.338288 6.492122 6.137625 6.787327 22 C 9.209669 7.409892 7.554226 7.334122 7.902774 23 C 9.212770 7.603364 7.588070 7.528304 7.942868 24 C 8.345449 6.779561 6.570051 6.589350 6.879545 25 C 7.381544 5.594324 5.322436 5.229947 5.568439 26 C 3.218235 2.512370 1.526219 2.538103 3.003659 27 C 3.604219 3.567547 2.533087 3.629302 3.682505 28 C 4.236361 4.702341 3.806421 4.779061 4.685332 29 C 4.539940 5.064169 4.350953 5.133836 5.126565 30 C 4.234056 4.383330 3.849066 4.427665 4.659299 31 C 3.577136 3.107898 2.563013 3.125098 3.625381 32 H 3.131743 4.461315 5.201010 6.635834 7.615233 33 H 1.080480 2.855225 3.537831 4.813293 5.837751 34 H 4.371062 2.654293 1.924545 2.489233 3.077252 35 H 4.873989 2.750380 2.166520 1.092133 2.154564 36 H 8.144385 5.732730 5.869361 4.953826 5.684033 37 H 8.577636 6.487514 6.781235 6.303485 7.067238 38 H 10.037458 8.262236 8.510627 8.263547 8.883218 39 H 8.598735 7.242831 6.914813 7.064653 7.216677 40 H 6.848869 5.128732 4.619426 4.608434 4.789746 41 H 3.909889 3.807433 2.725242 3.871210 3.833309 42 H 5.363457 6.108733 5.433805 6.185522 6.094492 43 H 4.889629 5.066424 4.698345 5.102213 5.372357 44 H 2.734640 1.090390 2.190290 2.808472 4.227294 45 H 3.309243 1.090325 2.180533 2.761536 4.198289 46 H 6.021939 4.220175 2.781471 2.169410 1.092018 47 H 6.795418 4.715579 3.510938 2.171632 1.092362 48 H 5.800445 4.242455 2.824749 2.173947 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226558 1.365989 0.000000 19 C 7.734999 6.613744 5.702313 0.000000 20 C 3.596565 2.537525 1.474693 4.227701 0.000000 21 C 4.716959 3.034812 2.503560 3.719628 1.400221 22 C 5.972933 4.411655 3.775479 2.453564 2.420870 23 C 6.316494 5.202776 4.266844 1.435477 2.792225 24 C 5.538433 4.939311 3.764785 2.453879 2.420969 25 C 4.155803 3.756611 2.486838 3.720227 1.399827 26 C 3.866641 6.243160 5.748858 10.259895 6.750094 27 C 4.882344 7.241233 6.555610 10.499976 7.365014 28 C 6.138039 8.535058 7.909648 11.835962 8.746562 29 C 6.585730 8.991348 8.551665 12.881131 9.539886 30 C 5.874097 8.213822 7.955403 12.695028 9.080214 31 C 4.527650 6.847975 6.598204 11.452075 7.747503 32 H 6.810065 8.017849 7.115179 8.890469 7.194162 33 H 5.698027 7.609686 7.193068 11.233103 8.048720 34 H 2.454468 4.196855 3.177054 7.072821 3.773570 35 H 2.120022 4.267133 4.329048 9.790244 5.699071 36 H 3.489787 1.079773 2.208711 6.611321 2.939973 37 H 4.822894 2.753577 2.729189 4.584796 2.161084 38 H 6.859607 5.077233 4.648686 2.675227 3.403699 39 H 6.179893 5.875675 4.633390 2.675748 3.403952 40 H 3.778471 4.022946 2.686423 4.593752 2.150867 41 H 4.904331 7.144044 6.284351 9.742305 6.906720 42 H 7.650948 10.059172 9.629531 13.899860 10.611819 43 H 6.517603 8.772669 8.654733 13.586549 9.854604 44 H 3.356909 5.096174 4.951590 9.788290 6.059714 45 H 2.578847 3.930218 3.508449 8.030116 4.422945 46 H 2.771850 4.806181 4.202806 8.591057 5.103318 47 H 2.697520 4.501188 4.416817 9.468531 5.611766 48 H 3.440346 5.716553 5.412682 10.250157 6.538759 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399662 0.000000 24 C 2.789123 2.426579 1.399112 0.000000 25 C 2.414319 2.789102 2.407618 1.386128 0.000000 26 C 8.006311 9.043034 8.998963 7.905704 6.703382 27 C 8.679778 9.582247 9.339095 8.133358 7.057984 28 C 10.062980 10.965585 10.699709 9.473863 8.422864 29 C 10.818799 11.821085 11.682114 10.511764 9.379282 30 C 10.293919 11.396712 11.420308 10.344062 9.122008 31 C 8.937345 10.064542 10.148254 9.122598 7.868171 32 H 7.951966 8.385194 8.109466 7.360885 6.873012 33 H 9.046193 10.004145 10.065882 9.180657 8.133491 34 H 5.092816 5.979300 5.819178 4.710010 3.527856 35 H 6.793333 8.061461 8.385832 7.534768 6.162486 36 H 2.942569 4.261891 5.272321 5.281333 4.281175 37 H 1.084410 2.133436 3.385717 3.873295 3.401895 38 H 2.146910 1.083866 2.157470 3.408325 3.872942 39 H 3.873096 3.408438 2.156913 1.083981 2.147663 40 H 3.395595 3.872653 3.390810 2.142503 1.083569 41 H 8.240191 9.027738 8.652640 7.394157 6.420608 42 H 11.896822 12.887974 12.721021 11.531040 10.420469 43 H 11.021271 12.176232 12.283212 11.253334 9.998551 44 H 6.997058 8.149382 8.469755 7.717717 6.493549 45 H 5.341330 6.428928 6.724637 6.024155 4.851246 46 H 6.462043 7.449190 7.319621 6.159913 4.928429 47 H 6.817087 7.974614 8.117521 7.144992 5.828655 48 H 7.844341 8.946514 8.938476 7.825084 6.542966 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405806 1.385323 0.000000 29 C 2.825140 2.428869 1.384965 0.000000 30 C 2.442992 2.785980 2.380804 1.390394 0.000000 31 C 1.394871 2.378968 2.720556 2.394029 1.384297 32 H 5.561875 5.495368 6.273958 7.041829 7.094886 33 H 3.048127 3.539507 3.914345 3.897611 3.446121 34 H 3.196834 3.609059 4.993432 5.876952 5.635019 35 H 2.758274 4.039994 4.998551 5.055511 4.099297 36 H 7.296790 8.316410 9.605190 10.031089 9.209071 37 H 8.304758 9.118909 10.487692 11.129099 10.479898 38 H 10.014347 10.598362 11.982564 12.807915 12.337820 39 H 8.132918 8.176176 9.463689 10.594423 10.568322 40 H 5.898938 6.138760 7.481943 8.487299 8.321055 41 H 2.145985 1.081635 2.146036 3.402904 3.867509 42 H 3.908118 3.404799 2.147613 1.083162 2.162272 43 H 3.410090 3.868877 3.377355 2.162250 1.083391 44 H 2.751995 3.991989 4.927421 4.986589 4.058099 45 H 3.461329 4.469219 5.690102 6.121462 5.430697 46 H 3.332411 3.678540 4.770992 5.476503 5.248665 47 H 4.010348 4.743178 5.667080 5.990382 5.426013 48 H 2.668848 3.205938 3.956957 4.271379 3.876181 31 32 33 34 35 31 C 0.000000 32 H 6.402670 0.000000 33 H 2.984578 4.162574 0.000000 34 H 4.434892 5.021093 4.936228 0.000000 35 H 2.823650 7.125719 4.719661 3.491900 0.000000 36 H 7.845590 8.831610 8.538799 5.237020 5.212222 37 H 9.101209 8.409797 9.218348 5.623280 6.806122 38 H 10.991037 9.131523 10.836142 7.000017 8.928271 39 H 9.423272 7.408858 9.460314 4.996448 8.072337 40 H 7.125193 6.520470 7.560778 2.753190 5.623851 41 H 3.366995 5.156246 4.121423 3.169286 4.522515 42 H 3.386794 7.800671 4.659637 6.930337 6.062838 43 H 2.135574 7.887648 3.963413 6.556608 4.571973 44 H 2.820956 5.160801 2.697744 3.633205 2.563481 45 H 4.113580 4.604310 3.797372 2.539251 3.069955 46 H 4.259141 7.388500 6.178355 2.649132 3.061376 47 H 4.433049 8.585694 6.758490 3.890650 2.512738 48 H 3.077183 7.833817 5.640294 3.743955 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726912 2.457519 0.000000 39 H 6.291718 4.957234 4.303258 0.000000 40 H 4.747339 4.297984 4.956502 2.472230 0.000000 41 H 8.219781 8.790841 10.066166 7.334472 5.456668 42 H 11.095025 12.212174 13.879301 11.572956 9.508795 43 H 9.718845 11.123525 13.085556 11.530013 9.239153 44 H 5.986323 7.000379 8.945635 8.242374 6.075833 45 H 4.835794 5.446853 7.240996 6.598776 4.560788 46 H 5.817052 6.899506 8.476172 6.381189 4.041039 47 H 5.393159 7.007527 8.908499 7.556034 5.157821 48 H 6.714367 8.125970 9.937043 8.086208 5.700534 41 42 43 44 45 41 H 0.000000 42 H 4.287848 0.000000 43 H 4.950490 2.518630 0.000000 44 H 4.474742 5.983511 4.537958 0.000000 45 H 4.538566 7.176616 6.087135 1.772032 0.000000 46 H 3.518131 6.436449 6.083128 4.762134 4.410788 47 H 4.912026 6.909919 6.006494 4.907694 4.852667 48 H 3.563877 5.172683 4.574449 4.424441 4.755952 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774571 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319512 0.0729777 0.0655436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4930454959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4505897254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000118 -0.000013 0.000016 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3004 2533. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000784 0.000001081 0.000000605 2 9 0.000000650 0.000000624 0.000001728 3 9 -0.000001016 -0.000000466 -0.000001265 4 8 0.000000468 -0.000000657 0.000001972 5 7 -0.000000257 -0.000003078 -0.000001587 6 7 0.000000658 0.000000699 -0.000000504 7 7 0.000003754 -0.000003771 -0.000001779 8 7 -0.000002029 -0.000002019 -0.000000301 9 7 -0.000001182 -0.000002356 -0.000003958 10 6 0.000003010 -0.000000713 -0.000000198 11 6 -0.000002107 -0.000000441 0.000005049 12 6 0.000003084 -0.000000486 -0.000001119 13 6 -0.000001958 0.000002052 -0.000000416 14 6 0.000003443 0.000003432 0.000000901 15 6 -0.000002588 0.000002577 0.000000651 16 6 -0.000002366 0.000001812 0.000001029 17 6 0.000000750 0.000000500 0.000001364 18 6 0.000000798 0.000001430 0.000002831 19 6 0.000000846 -0.000004309 0.000002192 20 6 0.000000492 -0.000000440 -0.000001189 21 6 0.000000898 -0.000000760 -0.000002035 22 6 0.000001106 -0.000001327 -0.000001784 23 6 0.000000404 -0.000001154 -0.000001807 24 6 -0.000002114 -0.000000608 -0.000000383 25 6 -0.000002765 -0.000000309 -0.000000833 26 6 0.000000348 -0.000000418 0.000000228 27 6 0.000000511 -0.000001359 -0.000001123 28 6 -0.000003709 0.000000601 0.000001321 29 6 0.000001240 0.000000363 -0.000001693 30 6 0.000000554 0.000001151 0.000001162 31 6 -0.000002297 0.000002631 0.000001363 32 1 0.000002937 -0.000001880 -0.000000562 33 1 0.000002149 0.000000764 -0.000000404 34 1 0.000000458 -0.000001077 -0.000000781 35 1 -0.000001597 0.000003090 0.000000032 36 1 0.000000656 0.000001331 0.000000420 37 1 0.000000875 0.000000241 0.000000436 38 1 0.000001333 -0.000001288 -0.000000105 39 1 -0.000000508 -0.000002462 -0.000001503 40 1 -0.000000931 -0.000000778 -0.000000946 41 1 -0.000001704 0.000000031 -0.000000743 42 1 -0.000001242 0.000000831 0.000000833 43 1 -0.000000537 0.000002256 0.000001254 44 1 0.000001858 0.000001212 -0.000000136 45 1 0.000001759 0.000000374 0.000000649 46 1 -0.000001217 0.000000713 0.000000158 47 1 -0.000002145 0.000001308 0.000000744 48 1 -0.000001554 0.000001054 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005049 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003650 RMS 0.000000853 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= 7.98D-10 DEPred=-1.00D-11 R=-7.94D+01 Trust test=-7.94D+01 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00034 0.00243 0.00275 0.00447 0.00689 Eigenvalues --- 0.00781 0.01129 0.01151 0.01480 0.01642 Eigenvalues --- 0.01862 0.01900 0.02009 0.02027 0.02082 Eigenvalues --- 0.02122 0.02136 0.02154 0.02178 0.02201 Eigenvalues --- 0.02212 0.02219 0.02232 0.02247 0.02262 Eigenvalues --- 0.02274 0.02309 0.02366 0.02420 0.02538 Eigenvalues --- 0.02708 0.03241 0.03565 0.04285 0.04644 Eigenvalues --- 0.04767 0.05007 0.05394 0.05439 0.05559 Eigenvalues --- 0.05734 0.06094 0.06312 0.06688 0.07276 Eigenvalues --- 0.07909 0.08446 0.08598 0.08989 0.12580 Eigenvalues --- 0.14168 0.14496 0.14901 0.15282 0.15656 Eigenvalues --- 0.15736 0.15850 0.15943 0.15980 0.16005 Eigenvalues --- 0.16021 0.16042 0.16218 0.17077 0.18498 Eigenvalues --- 0.18972 0.20083 0.20392 0.21470 0.21964 Eigenvalues --- 0.22012 0.22360 0.23037 0.23298 0.23501 Eigenvalues --- 0.23758 0.24399 0.24803 0.24831 0.25013 Eigenvalues --- 0.25133 0.25468 0.25633 0.26655 0.27017 Eigenvalues --- 0.29020 0.29420 0.29828 0.30224 0.32375 Eigenvalues --- 0.32662 0.33591 0.34338 0.34457 0.34566 Eigenvalues --- 0.34681 0.34748 0.34948 0.35366 0.35461 Eigenvalues --- 0.35496 0.35570 0.35596 0.35629 0.35660 Eigenvalues --- 0.35860 0.35947 0.36147 0.36371 0.37082 Eigenvalues --- 0.38770 0.39456 0.40875 0.41821 0.42555 Eigenvalues --- 0.42815 0.43397 0.45214 0.45422 0.45975 Eigenvalues --- 0.46595 0.46972 0.47091 0.47717 0.47996 Eigenvalues --- 0.48366 0.49763 0.50509 0.50891 0.52224 Eigenvalues --- 0.53399 0.53565 0.55462 0.59413 0.62799 Eigenvalues --- 0.65138 0.67324 1.29746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-3.72694059D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01144 0.43293 0.00338 0.54871 0.00354 Iteration 1 RMS(Cart)= 0.00006957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00001 0.00000 0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 -0.00001 0.00000 -0.00001 2.54030 R9 2.73545 0.00000 -0.00001 0.00000 -0.00001 2.73544 R10 2.49450 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49707 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 -0.00001 0.00000 -0.00001 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06383 0.00000 0.00001 0.00000 0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 0.00000 0.00000 -0.00001 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 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0.00000 0.00001 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00001 0.00000 0.00001 2.11267 A5 2.25583 0.00000 -0.00001 0.00000 -0.00001 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00904 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14435 0.00000 0.00001 0.00000 0.00001 2.14436 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95450 0.00000 0.00001 0.00000 0.00001 1.95451 A16 1.90092 0.00000 -0.00001 0.00000 -0.00001 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89717 0.00000 0.00001 0.00000 0.00001 1.89718 A21 1.91367 0.00000 0.00000 0.00000 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-3.13978 0.00000 0.00001 0.00000 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-6.042522D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992869 7.927250 6.676614 2 9 0 -2.008216 10.811965 2.835796 3 9 0 2.410642 9.471193 -0.001271 4 8 0 1.072974 8.393577 4.469784 5 7 0 1.117558 11.168659 5.085051 6 7 0 2.150455 10.905440 5.917302 7 7 0 2.702069 12.547915 4.464182 8 7 0 -0.511188 7.358214 6.486002 9 7 0 3.789605 4.282760 11.979355 10 6 0 3.071517 11.757072 5.506372 11 6 0 1.466669 12.143163 4.227428 12 6 0 -0.104993 10.395904 5.144850 13 6 0 -0.064652 9.168947 4.192747 14 6 0 -1.365125 8.318993 4.371652 15 6 0 -1.373248 7.103715 3.433124 16 6 0 -1.499127 7.858964 5.799887 17 6 0 -2.209188 7.235609 8.040153 18 6 0 -0.890800 7.007282 7.765121 19 6 0 2.997895 4.745115 11.268983 20 6 0 0.109869 6.429481 8.681375 21 6 0 -0.108308 6.399063 10.064158 22 6 0 0.832879 5.844387 10.916444 23 6 0 2.017662 5.316995 10.389951 24 6 0 2.251524 5.349757 9.010912 25 6 0 1.300899 5.903256 8.167523 26 6 0 0.061709 9.652645 2.750730 27 6 0 1.187192 9.326281 1.996229 28 6 0 1.312092 9.800861 0.700739 29 6 0 0.351367 10.601339 0.105451 30 6 0 -0.777130 10.933129 0.846806 31 6 0 -0.900390 10.457878 2.141110 32 1 0 4.041863 11.814069 5.978970 33 1 0 0.798860 12.522205 3.467298 34 1 0 0.906312 7.948040 5.319920 35 1 0 -2.219947 8.956325 4.135332 36 1 0 -2.757670 7.021928 8.945368 37 1 0 -1.011547 6.826237 10.485618 38 1 0 0.658291 5.826294 11.986004 39 1 0 3.170394 4.941399 8.606021 40 1 0 1.475845 5.925004 7.098391 41 1 0 1.960863 8.706600 2.429082 42 1 0 0.483675 10.955184 -0.909698 43 1 0 -1.560757 11.556283 0.432868 44 1 0 -0.945943 11.045300 4.899825 45 1 0 -0.211061 10.061040 6.177045 46 1 0 -0.493677 6.482370 3.614209 47 1 0 -2.269511 6.501841 3.599610 48 1 0 -1.364698 7.426082 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903366 0.000000 3 F 8.727877 5.419680 0.000000 4 O 4.649585 4.244084 4.789670 0.000000 5 N 5.471327 3.867408 5.515808 2.842819 0.000000 6 N 5.991657 5.176772 6.095431 3.092852 1.352332 7 N 7.660138 5.277494 5.430601 4.462343 2.190548 8 N 2.553210 5.243424 7.422027 2.765263 4.374353 9 N 9.348975 12.643177 13.128472 8.981791 10.103804 10 C 7.267309 5.816261 5.999678 4.047442 2.083674 11 C 6.607565 3.972852 5.090423 3.777979 1.344267 12 C 4.096386 3.021108 5.802247 2.419221 1.447535 13 C 4.035575 2.884140 4.879367 1.404329 2.488508 14 C 2.848836 2.997887 5.891216 2.441212 3.846199 15 C 3.717742 3.809345 5.631860 2.953373 5.045468 16 C 1.733372 4.214881 7.179068 2.944604 4.279266 17 C 1.718069 6.317914 9.539662 4.986082 5.938749 18 C 2.539663 6.326332 8.791316 4.078906 5.341660 19 C 8.191770 11.531975 12.235167 7.952717 9.112551 20 C 3.986147 7.606789 9.483350 4.745814 6.033969 21 C 4.704414 8.679434 10.821089 6.055621 7.003092 22 C 6.078719 9.901794 11.612044 6.936530 7.901522 23 C 6.760750 10.171905 11.197736 6.738411 7.949473 24 C 6.292541 9.279717 9.911155 5.592465 7.110406 25 C 4.975521 7.966993 8.982811 4.463958 6.104073 26 C 5.264979 2.373995 3.622695 2.358613 2.976940 27 C 6.429324 3.622536 2.346878 2.646026 3.597225 28 C 7.599618 4.074954 1.344734 4.030300 4.596836 29 C 7.843140 3.614801 2.351431 4.943918 5.070041 30 C 6.923255 2.342293 3.608099 4.795641 4.648444 31 C 5.599406 1.354713 4.065252 3.684864 3.639246 32 H 8.067313 6.891097 6.626707 4.774066 3.125253 33 H 6.766870 3.347147 4.892595 4.257427 2.133256 34 H 4.128518 4.781988 5.735685 0.974172 3.236074 35 H 2.848599 2.275307 6.230483 3.357360 4.115255 36 H 2.454012 7.228619 10.618508 6.048646 6.864024 37 H 4.432424 8.683268 11.343810 6.556832 7.249541 38 H 6.777508 10.756091 12.651119 7.953394 8.739276 39 H 7.115036 9.725073 9.756113 5.781451 7.442455 40 H 4.914905 7.361439 7.990902 3.628462 5.628306 41 H 6.571787 4.511271 2.587184 2.247397 3.718477 42 H 8.877323 4.500973 2.596279 5.987313 6.031948 43 H 7.362417 2.555053 4.506449 5.765061 5.382047 44 H 4.131480 2.333042 6.145342 3.360446 2.075467 45 H 3.541339 3.867505 6.737421 2.709966 2.045605 46 H 4.208558 4.652435 5.517230 2.615170 5.169212 47 H 3.467419 4.385072 6.609631 3.938029 5.954658 48 H 4.613150 3.475265 4.914430 3.347495 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471082 6.430068 0.000000 9 N 9.126620 11.223785 7.624445 0.000000 10 C 1.320036 1.359443 5.757204 9.913652 0.000000 11 C 2.203451 1.321397 5.648789 11.281593 2.088133 12 C 2.437900 3.601952 3.345332 9.962373 3.474722 13 C 3.300939 4.375596 2.955870 9.968018 4.273120 14 C 4.630124 5.868083 2.474426 10.036910 5.726409 15 C 5.748108 6.878271 3.182449 10.375495 6.760771 16 C 4.755445 6.435870 1.302892 8.885142 6.014332 17 C 6.081170 8.070229 2.305129 7.760293 7.399291 18 C 5.278191 7.382650 1.379640 6.862140 6.585014 19 C 8.204160 10.357437 6.482195 1.159830 9.076378 20 C 5.642543 7.870162 2.463315 5.387536 6.872789 21 C 6.527317 8.778743 3.726324 4.831195 7.719648 22 C 7.234755 9.490144 4.871037 3.508660 8.321071 23 C 7.159116 9.373865 5.079614 2.595309 8.150739 24 C 6.359736 8.525797 4.247545 3.509392 7.349005 25 C 5.550413 7.734953 2.868462 4.832156 6.669630 26 C 3.994939 4.276682 4.420960 11.309306 4.591418 27 C 4.335485 4.331809 5.188048 11.483573 4.666961 28 C 5.397729 4.862288 6.539124 12.798229 5.478726 29 C 6.091536 5.321042 7.209250 13.882922 6.156694 30 C 5.855036 5.272359 6.682160 13.748313 6.099386 31 C 4.875202 4.768923 5.351400 12.526739 5.365532 32 H 2.099246 2.151316 6.390775 9.632698 1.080819 33 H 3.231603 2.148637 6.123366 12.218352 3.147733 34 H 3.263583 5.011574 1.927938 8.129928 4.385385 35 H 5.106357 6.101958 3.316544 10.930948 6.141947 36 H 6.952736 8.968072 3.347873 7.718480 8.260007 37 H 6.892580 9.098694 4.065746 5.634855 8.110329 38 H 8.053162 10.292474 5.827906 3.491085 9.109524 39 H 6.621123 8.673710 4.887691 3.492364 7.488057 40 H 5.162830 7.232263 2.525353 5.645729 6.252496 41 H 4.127775 4.409843 4.938398 10.682807 4.473102 42 H 7.027699 6.027989 8.283979 14.885499 6.964617 43 H 6.654000 5.950337 7.440821 14.657826 6.873043 44 H 3.262285 3.969335 4.037273 10.875528 4.124864 45 H 2.521356 4.195804 2.736932 9.113762 3.755216 46 H 5.644397 6.908406 3.002432 9.651966 6.641789 47 H 6.655785 7.875220 3.486593 10.576263 7.731737 48 H 6.075144 6.861189 4.184988 11.331900 6.939174 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345460 1.553561 0.000000 14 C 4.760686 2.549377 1.563860 0.000000 15 C 5.838843 3.921350 2.560202 1.535514 0.000000 16 C 5.442696 2.967954 2.521245 1.506466 2.487532 17 C 7.220310 4.774712 4.810339 3.917150 4.684112 18 C 6.667099 4.355006 4.256428 3.668952 4.359846 19 C 10.327597 8.891812 8.889465 8.909642 9.277422 20 C 7.370530 5.318429 5.261456 4.931489 5.495304 21 C 8.339224 6.338323 6.492121 6.137618 6.787284 22 C 9.209734 7.409940 7.554228 7.334112 7.902720 23 C 9.212863 7.603425 7.588077 7.528291 7.942801 24 C 8.345542 6.779617 6.570053 6.589328 6.879466 25 C 7.381617 5.594369 5.322435 5.229924 5.568366 26 C 3.218265 2.512376 1.526219 2.538084 3.003633 27 C 3.604327 3.567583 2.533092 3.629268 3.682435 28 C 4.236485 4.702375 3.806423 4.779019 4.685251 29 C 4.540023 5.064189 4.350954 5.133801 5.126508 30 C 4.234078 4.383327 3.849062 4.427638 4.659271 31 C 3.577132 3.107885 2.563009 3.125080 3.625370 32 H 3.131745 4.461319 5.201032 6.635853 7.615261 33 H 1.080481 2.855221 3.537834 4.813281 5.837744 34 H 4.371109 2.654322 1.924553 2.489225 3.077219 35 H 4.873967 2.750371 2.166518 1.092135 2.154567 36 H 8.144388 5.732744 5.869366 4.953832 5.684026 37 H 8.577657 6.487539 6.781234 6.303485 7.067212 38 H 10.037521 8.262284 8.510631 8.263542 8.883170 39 H 8.598847 7.242893 6.914816 7.064628 7.216589 40 H 6.848943 5.128774 4.619423 4.608406 4.789663 41 H 3.910018 3.807480 2.725250 3.871177 3.833228 42 H 5.363546 6.108754 5.433806 6.185484 6.094430 43 H 4.889624 5.066409 4.698339 5.102189 5.372342 44 H 2.734615 1.090390 2.190282 2.808457 4.227280 45 H 3.309233 1.090326 2.180528 2.761527 4.198279 46 H 6.021923 4.220151 2.781450 2.169406 1.092019 47 H 6.795418 4.715573 3.510935 2.171636 1.092362 48 H 5.800460 4.242458 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716959 3.034815 2.503556 3.719630 1.400220 22 C 5.972933 4.411657 3.775477 2.453565 2.420870 23 C 6.316494 5.202778 4.266843 1.435479 2.792227 24 C 5.538428 4.939307 3.764781 2.453884 2.420967 25 C 4.155796 3.756607 2.486834 3.720234 1.399825 26 C 3.866635 6.243159 5.748856 10.259906 6.750086 27 C 4.882330 7.241223 6.555603 10.499985 7.365002 28 C 6.138015 8.535040 7.909634 11.835973 8.746547 29 C 6.585708 8.991333 8.551653 12.881145 9.539874 30 C 5.874077 8.213810 7.955393 12.695042 9.080203 31 C 4.527636 6.847968 6.598198 11.452089 7.747495 32 H 6.810103 8.017880 7.115244 8.890681 7.194258 33 H 5.698029 7.609694 7.193095 11.233217 8.048764 34 H 2.454473 4.196851 3.177050 7.072821 3.773556 35 H 2.120030 4.267154 4.329062 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611323 2.939977 37 H 4.822897 2.753585 2.729186 4.584796 2.161083 38 H 6.859610 5.077238 4.648684 2.675222 3.403700 39 H 6.179887 5.875671 4.633387 2.675752 3.403951 40 H 3.778462 4.022942 2.686421 4.593757 2.150866 41 H 4.904319 7.144036 6.284344 9.742312 6.906709 42 H 7.650922 10.059153 9.629517 13.899874 10.611805 43 H 6.517581 8.772654 8.654721 13.586563 9.854591 44 H 3.356913 5.096194 4.951622 9.788379 6.059756 45 H 2.578857 3.930234 3.508485 8.030211 4.422995 46 H 2.771845 4.806175 4.202774 8.590965 5.103258 47 H 2.697497 4.501164 4.416764 9.468418 5.611687 48 H 3.440342 5.716548 5.412661 10.250092 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006306 9.043032 8.998962 7.905695 6.703369 27 C 8.679770 9.582242 9.339091 8.133346 7.057967 28 C 10.062971 10.965580 10.699706 9.473849 8.422844 29 C 10.818793 11.821083 11.682113 10.511752 9.379264 30 C 10.293914 11.396711 11.420308 10.344051 9.121991 31 C 8.937341 10.064542 10.148255 9.122589 7.868157 32 H 7.952043 8.385305 8.109631 7.361068 6.873162 33 H 9.046237 10.004208 10.065965 9.180735 8.133550 34 H 5.092797 5.979283 5.819168 4.709999 3.527844 35 H 6.793349 8.061475 8.385840 7.534763 6.162479 36 H 2.942579 4.261899 5.272325 5.281333 4.281175 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142503 1.083569 41 H 8.240182 9.027731 8.652635 7.394144 6.420591 42 H 11.896815 12.887972 12.721020 11.531027 10.420449 43 H 11.021265 12.176231 12.283212 11.253323 9.998533 44 H 6.997106 8.149442 8.469824 7.717774 6.493594 45 H 5.341375 6.428987 6.724712 6.024227 4.851308 46 H 6.461988 7.449121 7.319535 6.159816 4.928340 47 H 6.817019 7.974530 8.117416 7.144875 5.828547 48 H 7.844305 8.946467 8.938415 7.825012 6.542900 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561916 5.495494 6.274103 7.041924 7.094917 33 H 3.048153 3.539601 3.914456 3.897690 3.446140 34 H 3.196837 3.609067 4.993439 5.876959 5.635022 35 H 2.758249 4.039954 4.998496 5.055459 4.099253 36 H 7.296788 8.316401 9.605173 10.031074 9.209058 37 H 8.304755 9.118903 10.487685 11.129097 10.479895 38 H 10.014348 10.598361 11.982564 12.807920 12.337825 39 H 8.132909 8.176163 9.463675 10.594410 10.568311 40 H 5.898919 6.138735 7.481914 8.487271 8.321029 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992013 4.927441 4.986596 4.058084 45 H 3.461333 4.469251 5.690133 6.121478 5.430692 46 H 3.332370 3.678452 4.770900 5.476439 5.248630 47 H 4.010330 4.743109 5.666997 5.990328 5.425996 48 H 2.668835 3.205868 3.956869 4.271320 3.876161 31 32 33 34 35 31 C 0.000000 32 H 6.402678 0.000000 33 H 2.984572 4.162574 0.000000 34 H 4.434894 5.021176 4.936268 0.000000 35 H 2.823617 7.125725 4.719636 3.491902 0.000000 36 H 7.845583 8.831636 8.538806 5.237015 5.212244 37 H 9.101208 8.409834 9.218376 5.623261 6.806147 38 H 10.991042 9.131620 10.836205 7.000000 8.928292 39 H 9.423264 7.409079 9.460406 4.996441 8.072328 40 H 7.125172 6.520632 7.560834 2.753181 5.623834 41 H 3.366997 5.156416 4.121527 3.169296 4.522479 42 H 3.386794 7.800777 4.659719 6.930344 6.062782 43 H 2.135572 7.887652 3.963403 6.556609 4.571931 44 H 2.820931 5.160792 2.697725 3.633228 2.563465 45 H 4.113566 4.604315 3.797368 2.539282 3.069952 46 H 4.259119 7.388520 6.178336 2.649076 3.061377 47 H 4.433051 8.585718 6.758490 3.890605 2.512757 48 H 3.077187 7.833861 5.640303 3.743939 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726923 2.457520 0.000000 39 H 6.291717 4.957230 4.303253 0.000000 40 H 4.747338 4.297982 4.956501 2.472231 0.000000 41 H 8.219773 8.790834 10.066162 7.334459 5.456645 42 H 11.095006 12.212171 13.879306 11.572942 9.508764 43 H 9.718829 11.123523 13.085561 11.530001 9.239126 44 H 5.986343 7.000420 8.945699 8.242435 6.075869 45 H 4.835808 5.446883 7.241054 6.598855 4.560847 46 H 5.817048 6.899470 8.476109 6.381081 4.040940 47 H 5.393137 7.007483 8.908423 7.555905 5.157703 48 H 6.714362 8.125951 9.937003 8.086125 5.700460 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474775 5.983518 4.537930 0.000000 45 H 4.538611 7.176634 6.087117 1.772035 0.000000 46 H 3.518023 6.436382 6.083106 4.762109 4.410767 47 H 4.911940 6.909859 6.006493 4.907689 4.852657 48 H 3.563796 5.172618 4.574444 4.424438 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729769 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 3126.4898838299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474281980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000123 0.000012 -0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3004 2533. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3660 3565. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000073 0.000001913 0.000001130 2 9 0.000000347 0.000001854 0.000001261 3 9 -0.000001552 -0.000000426 -0.000000633 4 8 -0.000000498 -0.000000309 -0.000000380 5 7 0.000001549 -0.000000520 0.000000147 6 7 0.000001516 -0.000001092 -0.000000327 7 7 0.000002118 -0.000001329 -0.000000284 8 7 -0.000000425 0.000000383 0.000000281 9 7 -0.000000118 -0.000003012 -0.000001998 10 6 0.000002003 -0.000001747 -0.000000666 11 6 0.000001741 -0.000000498 0.000000213 12 6 0.000001106 0.000000338 0.000000499 13 6 -0.000000080 0.000000413 0.000000243 14 6 -0.000000500 0.000001199 0.000000699 15 6 -0.000001677 0.000001379 0.000000449 16 6 -0.000000276 0.000001040 0.000000548 17 6 0.000000187 0.000001143 0.000000760 18 6 -0.000000008 0.000000394 0.000000194 19 6 -0.000000146 -0.000002611 -0.000001544 20 6 -0.000000071 -0.000000350 -0.000000158 21 6 0.000000480 -0.000000445 -0.000000127 22 6 0.000000510 -0.000001160 -0.000000701 23 6 -0.000000047 -0.000001740 -0.000001183 24 6 -0.000000636 -0.000001689 -0.000001093 25 6 -0.000000536 -0.000001074 -0.000000781 26 6 -0.000000390 0.000000556 0.000000220 27 6 -0.000000846 0.000000007 -0.000000179 28 6 -0.000000950 0.000000085 -0.000000132 29 6 -0.000000801 0.000000835 0.000000276 30 6 -0.000000287 0.000001354 0.000000819 31 6 0.000000043 0.000001242 0.000000773 32 1 0.000002240 -0.000002375 -0.000000964 33 1 0.000001700 0.000000016 0.000000373 34 1 -0.000000416 -0.000000278 -0.000000346 35 1 -0.000000247 0.000001808 0.000001045 36 1 0.000000451 0.000001403 0.000000972 37 1 0.000000858 0.000000068 0.000000245 38 1 0.000000846 -0.000001204 -0.000000514 39 1 -0.000000996 -0.000002193 -0.000001611 40 1 -0.000000970 -0.000000916 -0.000000843 41 1 -0.000001038 -0.000000515 -0.000000587 42 1 -0.000000937 0.000000885 0.000000311 43 1 -0.000000071 0.000001902 0.000001175 44 1 0.000001298 0.000000919 0.000000813 45 1 0.000001238 0.000000222 0.000000446 46 1 -0.000001965 0.000000794 0.000000015 47 1 -0.000001967 0.000001857 0.000000680 48 1 -0.000001852 0.000001476 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003012 RMS 0.000001062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000373 RMS 0.000000051 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 51 52 53 54 55 56 57 58 59 60 61 DE= -7.70D-10 DEPred=-6.04D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00225 0.00253 0.00335 0.00379 0.00742 Eigenvalues --- 0.00926 0.01003 0.01308 0.01531 0.01637 Eigenvalues --- 0.01701 0.01852 0.01936 0.02027 0.02067 Eigenvalues --- 0.02127 0.02149 0.02165 0.02190 0.02203 Eigenvalues --- 0.02209 0.02218 0.02240 0.02267 0.02278 Eigenvalues --- 0.02286 0.02315 0.02343 0.02482 0.02534 Eigenvalues --- 0.02999 0.03157 0.03838 0.04263 0.04695 Eigenvalues --- 0.04899 0.05178 0.05522 0.05540 0.05856 Eigenvalues --- 0.06044 0.06498 0.07070 0.07520 0.08084 Eigenvalues --- 0.08241 0.08478 0.08780 0.09001 0.12490 Eigenvalues --- 0.13923 0.14212 0.15043 0.15305 0.15412 Eigenvalues --- 0.15787 0.15850 0.15935 0.15959 0.15995 Eigenvalues --- 0.16016 0.16042 0.16078 0.16579 0.17851 Eigenvalues --- 0.19085 0.19672 0.20129 0.21358 0.21903 Eigenvalues --- 0.22114 0.22824 0.23019 0.23536 0.23730 Eigenvalues --- 0.23953 0.24356 0.24636 0.24734 0.24933 Eigenvalues --- 0.25468 0.25753 0.25897 0.26543 0.27021 Eigenvalues --- 0.28852 0.29514 0.30316 0.30661 0.31796 Eigenvalues --- 0.32682 0.33507 0.33857 0.34359 0.34472 Eigenvalues --- 0.34640 0.34816 0.35072 0.35339 0.35431 Eigenvalues --- 0.35482 0.35537 0.35574 0.35587 0.35601 Eigenvalues --- 0.35696 0.35990 0.36056 0.36128 0.37674 Eigenvalues --- 0.38250 0.39887 0.40578 0.42327 0.42497 Eigenvalues --- 0.43020 0.43554 0.44855 0.45931 0.46238 Eigenvalues --- 0.46566 0.46997 0.47254 0.47912 0.48223 Eigenvalues --- 0.48392 0.49923 0.50703 0.52435 0.53254 Eigenvalues --- 0.53482 0.54089 0.55277 0.59332 0.63052 Eigenvalues --- 0.63439 0.68954 1.29235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-1.80588027D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43525 0.02511 0.12829 0.00027 0.41109 Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.740393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992871 7.927246 6.676613 2 9 0 -2.008220 10.811964 2.835794 3 9 0 2.410642 9.471198 -0.001270 4 8 0 1.072971 8.393578 4.469782 5 7 0 1.117560 11.168654 5.085053 6 7 0 2.150452 10.905432 5.917308 7 7 0 2.702080 12.547900 4.464186 8 7 0 -0.511188 7.358215 6.486001 9 7 0 3.789609 4.282766 11.979354 10 6 0 3.071520 11.757057 5.506379 11 6 0 1.466679 12.143155 4.227429 12 6 0 -0.104995 10.395904 5.144849 13 6 0 -0.064655 9.168948 4.192746 14 6 0 -1.365127 8.318994 4.371651 15 6 0 -1.373252 7.103717 3.433122 16 6 0 -1.499129 7.858962 5.799886 17 6 0 -2.209188 7.235608 8.040152 18 6 0 -0.890799 7.007283 7.765121 19 6 0 2.997898 4.745122 11.268983 20 6 0 0.109871 6.429485 8.681376 21 6 0 -0.108311 6.399057 10.064157 22 6 0 0.832876 5.844383 10.916443 23 6 0 2.017665 5.317000 10.389951 24 6 0 2.251530 5.349771 9.010913 25 6 0 1.300905 5.903270 8.167524 26 6 0 0.061706 9.652646 2.750729 27 6 0 1.187191 9.326284 1.996230 28 6 0 1.312091 9.800863 0.700740 29 6 0 0.351365 10.601339 0.105450 30 6 0 -0.777133 10.933127 0.846804 31 6 0 -0.900393 10.457877 2.141108 32 1 0 4.041865 11.814050 5.978980 33 1 0 0.798875 12.522198 3.467295 34 1 0 0.906308 7.948042 5.319919 35 1 0 -2.219949 8.956327 4.135333 36 1 0 -2.757671 7.021926 8.945368 37 1 0 -1.011554 6.826223 10.485617 38 1 0 0.658285 5.826282 11.986002 39 1 0 3.170404 4.941420 8.606023 40 1 0 1.475854 5.925023 7.098393 41 1 0 1.960862 8.706605 2.429083 42 1 0 0.483674 10.955184 -0.909698 43 1 0 -1.560761 11.556279 0.432865 44 1 0 -0.945943 11.045304 4.899824 45 1 0 -0.211064 10.061039 6.177044 46 1 0 -0.493681 6.482372 3.614206 47 1 0 -2.269515 6.501843 3.599608 48 1 0 -1.364703 7.426086 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727878 5.419680 0.000000 4 O 4.649584 4.244084 4.789669 0.000000 5 N 5.471328 3.867415 5.515805 2.842815 0.000000 6 N 5.991653 5.176778 6.095432 3.092848 1.352332 7 N 7.660140 5.277505 5.430592 4.462334 2.190548 8 N 2.553209 5.243425 7.422026 2.765262 4.374348 9 N 9.348975 12.643178 13.128470 8.981791 10.103796 10 C 7.267306 5.816269 5.999675 4.047435 2.083673 11 C 6.607569 3.972863 5.090414 3.777971 1.344267 12 C 4.096389 3.021111 5.802245 2.419221 1.447535 13 C 4.035575 2.884141 4.879366 1.404329 2.488508 14 C 2.848835 2.997887 5.891218 2.441211 3.846198 15 C 3.717740 3.809342 5.631862 2.953373 5.045467 16 C 1.733372 4.214883 7.179068 2.944603 4.279265 17 C 1.718069 6.317916 9.539662 4.986081 5.938747 18 C 2.539663 6.326334 8.791315 4.078905 5.341655 19 C 8.191769 11.531976 12.235165 7.952717 9.112542 20 C 3.986147 7.606790 9.483348 4.745813 6.033962 21 C 4.704413 8.679438 10.821090 6.055624 7.003092 22 C 6.078719 9.901797 11.612045 6.936532 7.901520 23 C 6.760749 10.171906 11.197735 6.738411 7.949465 24 C 6.292541 9.279716 9.911151 5.592462 7.110391 25 C 4.975521 7.966991 8.982807 4.463954 6.104057 26 C 5.264979 2.373995 3.622695 2.358612 2.976941 27 C 6.429324 3.622536 2.346878 2.646025 3.597222 28 C 7.599618 4.074954 1.344734 4.030299 4.596836 29 C 7.843141 3.614801 2.351431 4.943917 5.070044 30 C 6.923257 2.342293 3.608099 4.795640 4.648450 31 C 5.599407 1.354713 4.065252 3.684863 3.639251 32 H 8.067307 6.891105 6.626706 4.774059 3.125253 33 H 6.766878 3.347160 4.892580 4.257419 2.133256 34 H 4.128517 4.781988 5.735684 0.974172 3.236067 35 H 2.848599 2.275307 6.230485 3.357359 4.115255 36 H 2.454012 7.228621 10.618508 6.048646 6.864022 37 H 4.432424 8.683275 11.343814 6.556837 7.249546 38 H 6.777508 10.756096 12.651121 7.953398 8.739278 39 H 7.115036 9.725070 9.756107 5.781445 7.442435 40 H 4.914905 7.361434 7.990894 3.628453 5.628283 41 H 6.571786 4.511271 2.587184 2.247396 3.718471 42 H 8.877324 4.500973 2.596279 5.987312 6.031951 43 H 7.362419 2.555053 4.506449 5.765061 5.382055 44 H 4.131486 2.333046 6.145339 3.360446 2.075468 45 H 3.541340 3.867507 6.737419 2.709966 2.045604 46 H 4.208556 4.652432 5.517231 2.615170 5.169210 47 H 3.467416 4.385069 6.609633 3.938029 5.954657 48 H 4.613148 3.475260 4.914433 3.347495 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471072 6.430059 0.000000 9 N 9.126606 11.223765 7.624446 0.000000 10 C 1.320036 1.359442 5.757193 9.913632 0.000000 11 C 2.203451 1.321396 5.648783 11.281581 2.088133 12 C 2.437899 3.601952 3.345330 9.962372 3.474721 13 C 3.300938 4.375594 2.955869 9.968018 4.273118 14 C 4.630120 5.868082 2.474426 10.036911 5.726406 15 C 5.748105 6.878267 3.182451 10.375499 6.760767 16 C 4.755440 6.435867 1.302892 8.885142 6.014326 17 C 6.081162 8.070225 2.305129 7.760293 7.399283 18 C 5.278180 7.382641 1.379640 6.862140 6.585002 19 C 8.204145 10.357418 6.482195 1.159830 9.076357 20 C 5.642529 7.870149 2.463315 5.387535 6.872772 21 C 6.527310 8.778738 3.726325 4.831195 7.719640 22 C 7.234747 9.490136 4.871038 3.508660 8.321060 23 C 7.159101 9.373848 5.079614 2.595309 8.150719 24 C 6.359714 8.525771 4.247545 3.509392 7.348977 25 C 5.550390 7.734928 2.868461 4.832156 6.669603 26 C 3.994942 4.276682 4.420959 11.309306 4.591419 27 C 4.335486 4.331802 5.188047 11.483572 4.666958 28 C 5.397732 4.862284 6.539123 12.798228 5.478727 29 C 6.091542 5.321046 7.209250 13.882920 6.156700 30 C 5.855044 5.272368 6.682160 13.748313 6.099396 31 C 4.875208 4.768931 5.351400 12.526739 5.365539 32 H 2.099246 2.151316 6.390761 9.632672 1.080819 33 H 3.231604 2.148637 6.123363 12.218342 3.147733 34 H 3.263575 5.011563 1.927937 8.129929 4.385374 35 H 5.106354 6.101959 3.316544 10.930948 6.141946 36 H 6.952729 8.968069 3.347874 7.718480 8.259999 37 H 6.892581 9.098697 4.065748 5.634855 8.110329 38 H 8.053159 10.292471 5.827907 3.491085 9.109518 39 H 6.621096 8.673677 4.887690 3.492364 7.488022 40 H 5.162800 7.232231 2.525351 5.645729 6.252462 41 H 4.127772 4.409829 4.938397 10.682806 4.473094 42 H 7.027706 6.027993 8.283979 14.885498 6.964624 43 H 6.654009 5.950351 7.440820 14.657826 6.873055 44 H 3.262284 3.969338 4.037275 10.875528 4.124865 45 H 2.521353 4.195803 2.736930 9.113761 3.755213 46 H 5.644394 6.908399 3.002435 9.651971 6.641783 47 H 6.655782 7.875217 3.486596 10.576267 7.731733 48 H 6.075142 6.861187 4.184989 11.331904 6.939172 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345458 1.553561 0.000000 14 C 4.760686 2.549377 1.563860 0.000000 15 C 5.838841 3.921350 2.560202 1.535513 0.000000 16 C 5.442696 2.967955 2.521245 1.506466 2.487531 17 C 7.220310 4.774713 4.810339 3.917150 4.684112 18 C 6.667095 4.355005 4.256428 3.668952 4.359848 19 C 10.327585 8.891811 8.889465 8.909643 9.277426 20 C 7.370522 5.318427 5.261455 4.931489 5.495307 21 C 8.339224 6.338327 6.492124 6.137619 6.787286 22 C 9.209731 7.409942 7.554231 7.334113 7.902722 23 C 9.212853 7.603423 7.588077 7.528292 7.942804 24 C 8.345524 6.779610 6.570050 6.589328 6.879471 25 C 7.381598 5.594362 5.322431 5.229924 5.568371 26 C 3.218264 2.512376 1.526219 2.538084 3.003632 27 C 3.604320 3.567581 2.533092 3.629268 3.682436 28 C 4.236480 4.702373 3.806423 4.779020 4.685252 29 C 4.540025 5.064189 4.350954 5.133802 5.126507 30 C 4.234086 4.383329 3.849062 4.427638 4.659269 31 C 3.577139 3.107887 2.563009 3.125079 3.625367 32 H 3.131745 4.461318 5.201029 6.635849 7.615256 33 H 1.080481 2.855222 3.537831 4.813283 5.837743 34 H 4.371100 2.654319 1.924552 2.489224 3.077220 35 H 4.873969 2.750370 2.166517 1.092135 2.154567 36 H 8.144389 5.732745 5.869366 4.953832 5.684026 37 H 8.577664 6.487547 6.781239 6.303487 7.067214 38 H 10.037522 8.262289 8.510635 8.263544 8.883172 39 H 8.598822 7.242883 6.914811 7.064627 7.216595 40 H 6.848918 5.128761 4.619415 4.608404 4.789669 41 H 3.910005 3.807477 2.725249 3.871178 3.833232 42 H 5.363548 6.108754 5.433805 6.185485 6.094429 43 H 4.889635 5.066411 4.698339 5.102189 5.372338 44 H 2.734618 1.090390 2.190283 2.808460 4.227283 45 H 3.309233 1.090326 2.180528 2.761526 4.198279 46 H 6.021919 4.220151 2.781449 2.169406 1.092019 47 H 6.795417 4.715573 3.510935 2.171636 1.092362 48 H 5.800458 4.242458 2.824759 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716960 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420869 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538427 4.939308 3.764781 2.453884 2.420967 25 C 4.155795 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243159 5.748856 10.259906 6.750086 27 C 4.882330 7.241223 6.555602 10.499984 7.365001 28 C 6.138015 8.535041 7.909634 11.835972 8.746547 29 C 6.585709 8.991333 8.551653 12.881144 9.539873 30 C 5.874077 8.213811 7.955393 12.695041 9.080202 31 C 4.527637 6.847969 6.598198 11.452089 7.747495 32 H 6.810096 8.017870 7.115229 8.890655 7.194238 33 H 5.698032 7.609698 7.193094 11.233208 8.048759 34 H 2.454472 4.196850 3.177049 7.072822 3.773555 35 H 2.120030 4.267154 4.329061 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822899 2.753583 2.729187 4.584796 2.161083 38 H 6.859611 5.077237 4.648684 2.675222 3.403700 39 H 6.179886 5.875671 4.633387 2.675751 3.403950 40 H 3.778460 4.022944 2.686421 4.593757 2.150866 41 H 4.904319 7.144036 6.284343 9.742310 6.906707 42 H 7.650923 10.059154 9.629517 13.899873 10.611804 43 H 6.517582 8.772655 8.654721 13.586563 9.854591 44 H 3.356918 5.096198 4.951624 9.788378 6.059757 45 H 2.578857 3.930234 3.508484 8.030209 4.422993 46 H 2.771845 4.806176 4.202777 8.590970 5.103262 47 H 2.697496 4.501164 4.416766 9.468422 5.611690 48 H 3.440342 5.716548 5.412663 10.250096 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006309 9.043034 8.998962 7.905692 6.703365 27 C 8.679772 9.582243 9.339090 8.133342 7.057962 28 C 10.062973 10.965582 10.699705 9.473845 8.422840 29 C 10.818795 11.821085 11.682112 10.511749 9.379260 30 C 10.293916 11.396713 11.420308 10.344048 9.121987 31 C 8.937344 10.064544 10.148255 9.122586 7.868154 32 H 7.952030 8.385289 8.109606 7.361034 6.873130 33 H 9.046239 10.004208 10.065957 9.180720 8.133536 34 H 5.092799 5.979286 5.819168 4.709997 3.527840 35 H 6.793350 8.061476 8.385840 7.534762 6.162478 36 H 2.942577 4.261898 5.272326 5.281334 4.281177 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240183 9.027732 8.652633 7.394140 6.420586 42 H 11.896817 12.887973 12.721019 11.531023 10.420445 43 H 11.021268 12.176234 12.283212 11.253320 9.998530 44 H 6.997111 8.149446 8.469824 7.717770 6.493589 45 H 5.341379 6.428990 6.724710 6.024220 4.851300 46 H 6.461991 7.449124 7.319541 6.159823 4.928347 47 H 6.817020 7.974532 8.117421 7.144882 5.828554 48 H 7.844307 8.946470 8.938419 7.825016 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561918 5.495493 6.274106 7.041932 7.094927 33 H 3.048149 3.539589 3.914445 3.897687 3.446146 34 H 3.196837 3.609066 4.993438 5.876958 5.635021 35 H 2.758249 4.039955 4.998498 5.055460 4.099253 36 H 7.296789 8.316401 9.605173 10.031074 9.209059 37 H 8.304760 9.118908 10.487690 11.129102 10.479901 38 H 10.014352 10.598364 11.982567 12.807923 12.337829 39 H 8.132903 8.176156 9.463668 10.594404 10.568305 40 H 5.898912 6.138727 7.481906 8.487264 8.321022 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751993 3.992011 4.927440 4.986596 4.058085 45 H 3.461332 4.469249 5.690132 6.121478 5.430693 46 H 3.332369 3.678452 4.770900 5.476437 5.248626 47 H 4.010329 4.743111 5.666999 5.990327 5.425994 48 H 2.668834 3.205870 3.956870 4.271319 3.876157 31 32 33 34 35 31 C 0.000000 32 H 6.402686 0.000000 33 H 2.984578 4.162574 0.000000 34 H 4.434893 5.021165 4.936260 0.000000 35 H 2.823617 7.125723 4.719641 3.491900 0.000000 36 H 7.845584 8.831625 8.538811 5.237014 5.212244 37 H 9.101214 8.409830 9.218385 5.623265 6.806149 38 H 10.991046 9.131610 10.836209 7.000004 8.928293 39 H 9.423259 7.409038 9.460384 4.996437 8.072326 40 H 7.125165 6.520593 7.560813 2.753172 5.623832 41 H 3.366997 5.156409 4.121511 3.169295 4.522481 42 H 3.386795 7.800786 4.659716 6.930343 6.062784 43 H 2.135572 7.887665 3.963413 6.556608 4.571931 44 H 2.820933 5.160792 2.697730 3.633228 2.563467 45 H 4.113567 4.604311 3.797370 2.539280 3.069949 46 H 4.259116 7.388513 6.178331 2.649078 3.061377 47 H 4.433048 8.585713 6.758490 3.890606 2.512757 48 H 3.077183 7.833858 5.640301 3.743940 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291719 4.957230 4.303252 0.000000 40 H 4.747341 4.297981 4.956500 2.472231 0.000000 41 H 8.219773 8.790838 10.066164 7.334452 5.456636 42 H 11.095006 12.212176 13.879309 11.572935 9.508757 43 H 9.718830 11.123528 13.085566 11.529996 9.239120 44 H 5.986347 7.000430 8.945706 8.242427 6.075860 45 H 4.835808 5.446891 7.241059 6.598846 4.560834 46 H 5.817049 6.899472 8.476111 6.381089 4.040949 47 H 5.393137 7.007482 8.908423 7.555913 5.157713 48 H 6.714362 8.125953 9.937005 8.086130 5.700465 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474772 5.983517 4.537932 0.000000 45 H 4.538608 7.176633 6.087119 1.772036 0.000000 46 H 3.518026 6.436379 6.083102 4.762111 4.410767 47 H 4.911944 6.909858 6.006490 4.907692 4.852656 48 H 3.563801 5.172617 4.574439 4.424438 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729770 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 3126.4903103686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4478547270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3636 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000198 0.000002010 0.000001049 2 9 0.000000464 0.000001720 0.000001234 3 9 -0.000001461 -0.000000499 -0.000000691 4 8 -0.000000347 -0.000000438 -0.000000286 5 7 0.000001566 -0.000000259 -0.000000066 6 7 0.000001469 -0.000001051 -0.000000468 7 7 0.000002025 -0.000001144 -0.000000254 8 7 -0.000000319 0.000000080 0.000000561 9 7 -0.000000056 -0.000003074 -0.000001989 10 6 0.000002261 -0.000001799 -0.000000481 11 6 0.000001539 -0.000000807 0.000000155 12 6 0.000000936 0.000000376 0.000000655 13 6 -0.000000054 0.000000493 0.000000214 14 6 -0.000000581 0.000001224 0.000000510 15 6 -0.000001759 0.000001393 0.000000325 16 6 -0.000000400 0.000001371 0.000000875 17 6 0.000000332 0.000001107 0.000000686 18 6 0.000000044 0.000000472 0.000000030 19 6 -0.000000283 -0.000002564 -0.000001562 20 6 -0.000000134 -0.000000353 -0.000000265 21 6 0.000000398 -0.000000301 -0.000000031 22 6 0.000000518 -0.000001160 -0.000000532 23 6 -0.000000023 -0.000001712 -0.000001227 24 6 -0.000000523 -0.000001779 -0.000001101 25 6 -0.000000570 -0.000001179 -0.000000949 26 6 -0.000000315 0.000000551 0.000000214 27 6 -0.000000808 -0.000000062 -0.000000228 28 6 -0.000001029 0.000000129 0.000000012 29 6 -0.000000820 0.000000790 0.000000157 30 6 -0.000000284 0.000001400 0.000000882 31 6 -0.000000116 0.000001478 0.000000770 32 1 0.000002347 -0.000002335 -0.000000900 33 1 0.000001740 -0.000000003 0.000000476 34 1 -0.000000308 -0.000000348 -0.000000320 35 1 -0.000000380 0.000001794 0.000001068 36 1 0.000000486 0.000001401 0.000000933 37 1 0.000000929 0.000000076 0.000000233 38 1 0.000000850 -0.000001160 -0.000000489 39 1 -0.000000969 -0.000002230 -0.000001655 40 1 -0.000000957 -0.000000934 -0.000000764 41 1 -0.000001090 -0.000000515 -0.000000621 42 1 -0.000000984 0.000000882 0.000000309 43 1 -0.000000062 0.000001926 0.000001171 44 1 0.000001481 0.000000771 0.000000796 45 1 0.000001131 0.000000249 0.000000408 46 1 -0.000001884 0.000000720 0.000000022 47 1 -0.000001940 0.000001872 0.000000660 48 1 -0.000001865 0.000001423 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003074 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 0.000000380 RMS 0.000000089 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= -2.86D-11 DEPred=-3.74D-12 R= 7.66D+00 Trust test= 7.66D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00244 0.00273 0.00343 0.00458 0.00846 Eigenvalues --- 0.00957 0.01126 0.01390 0.01500 0.01749 Eigenvalues --- 0.01854 0.01881 0.01988 0.02055 0.02091 Eigenvalues --- 0.02133 0.02157 0.02174 0.02197 0.02200 Eigenvalues --- 0.02212 0.02218 0.02244 0.02264 0.02291 Eigenvalues --- 0.02305 0.02372 0.02398 0.02465 0.02522 Eigenvalues --- 0.02776 0.03212 0.04058 0.04172 0.04723 Eigenvalues --- 0.05011 0.05199 0.05474 0.05559 0.05571 Eigenvalues --- 0.05881 0.06146 0.06440 0.07066 0.07741 Eigenvalues --- 0.08143 0.08578 0.08652 0.09259 0.12165 Eigenvalues --- 0.14036 0.14352 0.14918 0.15060 0.15405 Eigenvalues --- 0.15782 0.15873 0.15913 0.15977 0.15988 Eigenvalues --- 0.16007 0.16028 0.16089 0.17455 0.18090 Eigenvalues --- 0.19142 0.19848 0.20480 0.21661 0.21979 Eigenvalues --- 0.22343 0.22651 0.22997 0.23269 0.23614 Eigenvalues --- 0.23853 0.24197 0.24657 0.24862 0.25041 Eigenvalues --- 0.25216 0.25783 0.25812 0.26889 0.27457 Eigenvalues --- 0.28363 0.29253 0.29537 0.30013 0.31033 Eigenvalues --- 0.32664 0.33649 0.34068 0.34330 0.34510 Eigenvalues --- 0.34727 0.34845 0.35061 0.35305 0.35411 Eigenvalues --- 0.35492 0.35539 0.35568 0.35636 0.35656 Eigenvalues --- 0.35775 0.35803 0.36121 0.36685 0.37366 Eigenvalues --- 0.38017 0.40365 0.40747 0.42050 0.42709 Eigenvalues --- 0.43382 0.43950 0.44331 0.45869 0.45969 Eigenvalues --- 0.46403 0.46588 0.47059 0.47299 0.47996 Eigenvalues --- 0.48629 0.48949 0.49692 0.51232 0.52633 Eigenvalues --- 0.53373 0.53570 0.55048 0.57971 0.59891 Eigenvalues --- 0.64606 0.67894 1.29518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-4.73086541D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22930 0.39908 0.01453 0.35699 0.00010 Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.539637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992870 7.927248 6.676613 2 9 0 -2.008219 10.811962 2.835797 3 9 0 2.410644 9.471204 -0.001270 4 8 0 1.072973 8.393574 4.469780 5 7 0 1.117560 11.168655 5.085050 6 7 0 2.150457 10.905436 5.917300 7 7 0 2.702072 12.547909 4.464180 8 7 0 -0.511188 7.358213 6.486002 9 7 0 3.789607 4.282768 11.979359 10 6 0 3.071520 11.757065 5.506368 11 6 0 1.466671 12.143159 4.227426 12 6 0 -0.104992 10.395902 5.144849 13 6 0 -0.064652 9.168945 4.192745 14 6 0 -1.365126 8.318992 4.371651 15 6 0 -1.373251 7.103713 3.433124 16 6 0 -1.499127 7.858963 5.799887 17 6 0 -2.209188 7.235606 8.040151 18 6 0 -0.890800 7.007280 7.765121 19 6 0 2.997895 4.745121 11.268986 20 6 0 0.109869 6.429480 8.681376 21 6 0 -0.108310 6.399062 10.064159 22 6 0 0.832877 5.844388 10.916445 23 6 0 2.017662 5.316997 10.389953 24 6 0 2.251524 5.349759 9.010915 25 6 0 1.300900 5.903256 8.167524 26 6 0 0.061708 9.652645 2.750729 27 6 0 1.187193 9.326285 1.996229 28 6 0 1.312093 9.800868 0.700741 29 6 0 0.351367 10.601345 0.105453 30 6 0 -0.777132 10.933131 0.846808 31 6 0 -0.900391 10.457878 2.141110 32 1 0 4.041868 11.814061 5.978965 33 1 0 0.798863 12.522201 3.467296 34 1 0 0.906313 7.948039 5.319918 35 1 0 -2.219947 8.956325 4.135333 36 1 0 -2.757671 7.021925 8.945367 37 1 0 -1.011549 6.826235 10.485617 38 1 0 0.658289 5.826295 11.986005 39 1 0 3.170396 4.941402 8.606025 40 1 0 1.475847 5.925004 7.098393 41 1 0 1.960864 8.706605 2.429081 42 1 0 0.483675 10.955193 -0.909695 43 1 0 -1.560760 11.556284 0.432870 44 1 0 -0.945941 11.045299 4.899824 45 1 0 -0.211060 10.061038 6.177044 46 1 0 -0.493680 6.482368 3.614209 47 1 0 -2.269514 6.501841 3.599609 48 1 0 -1.364700 7.426081 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903364 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649586 4.244084 4.789670 0.000000 5 N 5.471328 3.867411 5.515800 2.842819 0.000000 6 N 5.991659 5.176774 6.095423 3.092852 1.352332 7 N 7.660139 5.277498 5.430588 4.462342 2.190548 8 N 2.553210 5.243423 7.422030 2.765265 4.374352 9 N 9.348975 12.643175 13.128475 8.981793 10.103800 10 C 7.267311 5.816264 5.999666 4.047441 2.083674 11 C 6.607566 3.972856 5.090412 3.777978 1.344267 12 C 4.096387 3.021110 5.802244 2.419222 1.447535 13 C 4.035575 2.884141 4.879366 1.404329 2.488508 14 C 2.848835 2.997886 5.891219 2.441212 3.846199 15 C 3.717741 3.809343 5.631868 2.953373 5.045469 16 C 1.733372 4.214880 7.179070 2.944604 4.279265 17 C 1.718069 6.317912 9.539665 4.986083 5.938750 18 C 2.539663 6.326332 8.791318 4.078908 5.341661 19 C 8.191770 11.531974 12.235171 7.952719 9.112548 20 C 3.986147 7.606789 9.483353 4.745817 6.033969 21 C 4.704414 8.679433 10.821092 6.055624 7.003092 22 C 6.078719 9.901793 11.612047 6.936533 7.901521 23 C 6.760750 10.171905 11.197740 6.738413 7.949471 24 C 6.292542 9.279718 9.911160 5.592468 7.110404 25 C 4.975522 7.966993 8.982816 4.463961 6.104072 26 C 5.264979 2.373995 3.622695 2.358612 2.976939 27 C 6.429325 3.622536 2.346878 2.646025 3.597220 28 C 7.599619 4.074954 1.344734 4.030299 4.596831 29 C 7.843141 3.614801 2.351431 4.943917 5.070037 30 C 6.923255 2.342293 3.608099 4.795640 4.648443 31 C 5.599405 1.354713 4.065252 3.684863 3.639246 32 H 8.067314 6.891100 6.626694 4.774066 3.125253 33 H 6.766871 3.347151 4.892583 4.257425 2.133256 34 H 4.128520 4.781988 5.735685 0.974172 3.236071 35 H 2.848598 2.275305 6.230486 3.357360 4.115255 36 H 2.454012 7.228618 10.618510 6.048647 6.864025 37 H 4.432423 8.683267 11.343812 6.556835 7.249541 38 H 6.777508 10.756090 12.651122 7.953397 8.739275 39 H 7.115037 9.725074 9.756119 5.781453 7.442451 40 H 4.914907 7.361440 7.990907 3.628464 5.628304 41 H 6.571788 4.511271 2.587184 2.247396 3.718470 42 H 8.877324 4.500973 2.596279 5.987313 6.031944 43 H 7.362416 2.555053 4.506449 5.765061 5.382047 44 H 4.131481 2.333043 6.145337 3.360446 2.075467 45 H 3.541341 3.867506 6.737418 2.709968 2.045605 46 H 4.208556 4.652434 5.517239 2.615170 5.169212 47 H 3.467417 4.385068 6.609639 3.938029 5.954659 48 H 4.613149 3.475264 4.914438 3.347494 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471081 6.430066 0.000000 9 N 9.126614 11.223779 7.624445 0.000000 10 C 1.320036 1.359443 5.757203 9.913646 0.000000 11 C 2.203451 1.321397 5.648788 11.281588 2.088133 12 C 2.437900 3.601952 3.345331 9.962370 3.474722 13 C 3.300939 4.375596 2.955870 9.968018 4.273119 14 C 4.630123 5.868083 2.474426 10.036911 5.726409 15 C 5.748108 6.878270 3.182450 10.375498 6.760771 16 C 4.755444 6.435869 1.302892 8.885142 6.014331 17 C 6.081172 8.070230 2.305129 7.760293 7.399293 18 C 5.278191 7.382650 1.379640 6.862140 6.585014 19 C 8.204156 10.357433 6.482195 1.159830 9.076373 20 C 5.642543 7.870161 2.463315 5.387535 6.872788 21 C 6.527317 8.778743 3.726324 4.831195 7.719649 22 C 7.234754 9.490143 4.871038 3.508659 8.321070 23 C 7.159113 9.373863 5.079614 2.595309 8.150736 24 C 6.359733 8.525794 4.247547 3.509391 7.349001 25 C 5.550411 7.734951 2.868463 4.832155 6.669628 26 C 3.994938 4.276680 4.420960 11.309306 4.591416 27 C 4.335481 4.331801 5.188050 11.483575 4.666954 28 C 5.397723 4.862278 6.539126 12.798231 5.478718 29 C 6.091532 5.321036 7.209252 13.882923 6.156688 30 C 5.855035 5.272356 6.682161 13.748313 6.099385 31 C 4.875202 4.768923 5.351400 12.526739 5.365532 32 H 2.099247 2.151316 6.390773 9.632691 1.080819 33 H 3.231603 2.148637 6.123364 12.218347 3.147733 34 H 3.263580 5.011571 1.927941 8.129929 4.385381 35 H 5.106356 6.101958 3.316544 10.930948 6.141947 36 H 6.952738 8.968073 3.347873 7.718479 8.260008 37 H 6.892582 9.098695 4.065745 5.634855 8.110331 38 H 8.053162 10.292474 5.827906 3.491084 9.109524 39 H 6.621119 8.673705 4.887692 3.492363 7.488051 40 H 5.162827 7.232260 2.525355 5.645728 6.252492 41 H 4.127768 4.409834 4.938401 10.682810 4.473093 42 H 7.027695 6.027981 8.283981 14.885501 6.964611 43 H 6.654000 5.950337 7.440821 14.657826 6.873043 44 H 3.262285 3.969335 4.037273 10.875525 4.124864 45 H 2.521357 4.195804 2.736932 9.113758 3.755217 46 H 5.644397 6.908406 3.002433 9.651970 6.641789 47 H 6.655786 7.875220 3.486595 10.576267 7.731737 48 H 6.075144 6.861189 4.184989 11.331903 6.939174 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345460 1.553561 0.000000 14 C 4.760686 2.549377 1.563860 0.000000 15 C 5.838843 3.921350 2.560203 1.535514 0.000000 16 C 5.442695 2.967953 2.521245 1.506466 2.487532 17 C 7.220311 4.774713 4.810339 3.917149 4.684110 18 C 6.667099 4.355006 4.256429 3.668952 4.359846 19 C 10.327593 8.891810 8.889466 8.909643 9.277425 20 C 7.370529 5.318429 5.261457 4.931490 5.495306 21 C 8.339224 6.338323 6.492122 6.137618 6.787285 22 C 9.209733 7.409939 7.554229 7.334113 7.902721 23 C 9.212861 7.603423 7.588078 7.528292 7.942803 24 C 8.345540 6.779616 6.570054 6.589330 6.879470 25 C 7.381615 5.594369 5.322436 5.229926 5.568369 26 C 3.218263 2.512376 1.526219 2.538084 3.003635 27 C 3.604321 3.567581 2.533092 3.629270 3.682440 28 C 4.236476 4.702371 3.806423 4.779021 4.685257 29 C 4.540018 5.064187 4.350954 5.133803 5.126512 30 C 4.234076 4.383326 3.849062 4.427639 4.659274 31 C 3.577132 3.107885 2.563009 3.125080 3.625371 32 H 3.131745 4.461319 5.201031 6.635853 7.615261 33 H 1.080481 2.855221 3.537833 4.813281 5.837744 34 H 4.371106 2.654320 1.924552 2.489226 3.077221 35 H 4.873967 2.750371 2.166518 1.092136 2.154568 36 H 8.144389 5.732745 5.869366 4.953831 5.684025 37 H 8.577657 6.487539 6.781234 6.303485 7.067212 38 H 10.037520 8.262283 8.510632 8.263542 8.883172 39 H 8.598843 7.242891 6.914817 7.064630 7.216594 40 H 6.848941 5.128773 4.619424 4.608408 4.789667 41 H 3.910010 3.807477 2.725250 3.871179 3.833234 42 H 5.363540 6.108751 5.433805 6.185486 6.094435 43 H 4.889624 5.066409 4.698339 5.102189 5.372343 44 H 2.734614 1.090390 2.190282 2.808457 4.227281 45 H 3.309233 1.090326 2.180529 2.761527 4.198280 46 H 6.021924 4.220152 2.781450 2.169406 1.092019 47 H 6.795418 4.715573 3.510936 2.171636 1.092362 48 H 5.800460 4.242459 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034815 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435478 2.792227 24 C 5.538429 4.939308 3.764781 2.453883 2.420967 25 C 4.155797 3.756608 2.486834 3.720233 1.399825 26 C 3.866635 6.243159 5.748857 10.259907 6.750087 27 C 4.882332 7.241225 6.555605 10.499987 7.365005 28 C 6.138017 8.535042 7.909636 11.835976 8.746550 29 C 6.585710 8.991334 8.551655 12.881147 9.539876 30 C 5.874077 8.213810 7.955394 12.695043 9.080204 31 C 4.527636 6.847968 6.598198 11.452089 7.747495 32 H 6.810103 8.017882 7.115245 8.890676 7.194258 33 H 5.698029 7.609695 7.193095 11.233214 8.048763 34 H 2.454475 4.196853 3.177052 7.072823 3.773559 35 H 2.120030 4.267153 4.329061 9.790257 5.699079 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822896 2.753584 2.729186 4.584796 2.161083 38 H 6.859610 5.077238 4.648684 2.675222 3.403700 39 H 6.179888 5.875671 4.633388 2.675751 3.403951 40 H 3.778463 4.022943 2.686422 4.593757 2.150866 41 H 4.904321 7.144038 6.284347 9.742316 6.906712 42 H 7.650924 10.059154 9.629519 13.899877 10.611807 43 H 6.517581 8.772654 8.654721 13.586563 9.854592 44 H 3.356914 5.096195 4.951623 9.788377 6.059757 45 H 2.578856 3.930235 3.508486 8.030208 4.422995 46 H 2.771845 4.806173 4.202774 8.590969 5.103259 47 H 2.697498 4.501162 4.416764 9.468422 5.611689 48 H 3.440343 5.716547 5.412661 10.250095 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006308 9.043033 8.998964 7.905697 6.703371 27 C 8.679772 9.582244 9.339094 8.133350 7.057970 28 C 10.062973 10.965583 10.699709 9.473853 8.422848 29 C 10.818794 11.821085 11.682116 10.511756 9.379267 30 C 10.293914 11.396712 11.420309 10.344054 9.121993 31 C 8.937341 10.064542 10.148256 9.122591 7.868159 32 H 7.952043 8.385304 8.109628 7.361063 6.873159 33 H 9.046236 10.004207 10.065963 9.180733 8.133549 34 H 5.092800 5.979286 5.819170 4.710001 3.527846 35 H 6.793349 8.061475 8.385840 7.534765 6.162480 36 H 2.942578 4.261898 5.272325 5.281332 4.281174 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240185 9.027734 8.652638 7.394148 6.420596 42 H 11.896816 12.887973 12.721023 11.531031 10.420453 43 H 11.021265 12.176232 12.283213 11.253325 9.998535 44 H 6.997106 8.149442 8.469823 7.717774 6.493594 45 H 5.341375 6.428986 6.724710 6.024226 4.851308 46 H 6.461989 7.449123 7.319538 6.159820 4.928343 47 H 6.817020 7.974532 8.117420 7.144880 5.828551 48 H 7.844306 8.946469 8.938417 7.825015 6.542903 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561915 5.495488 6.274095 7.041919 7.094916 33 H 3.048150 3.539593 3.914446 3.897683 3.446137 34 H 3.196837 3.609067 4.993439 5.876959 5.635022 35 H 2.758249 4.039955 4.998498 5.055461 4.099253 36 H 7.296789 8.316402 9.605174 10.031074 9.209057 37 H 8.304756 9.118905 10.487686 11.129097 10.479895 38 H 10.014349 10.598363 11.982566 12.807921 12.337825 39 H 8.132911 8.176167 9.463679 10.594414 10.568313 40 H 5.898922 6.138739 7.481918 8.487275 8.321032 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751991 3.992009 4.927437 4.986592 4.058081 45 H 3.461332 4.469249 5.690130 6.121477 5.430691 46 H 3.332373 3.678458 4.770908 5.476445 5.248633 47 H 4.010331 4.743114 5.667004 5.990332 5.425998 48 H 2.668837 3.205873 3.956876 4.271326 3.876164 31 32 33 34 35 31 C 0.000000 32 H 6.402678 0.000000 33 H 2.984571 4.162574 0.000000 34 H 4.434894 5.021172 4.936265 0.000000 35 H 2.823617 7.125725 4.719636 3.491903 0.000000 36 H 7.845583 8.831638 8.538807 5.237017 5.212244 37 H 9.101207 8.409836 9.218376 5.623263 6.806146 38 H 10.991042 9.131620 10.836204 7.000003 8.928292 39 H 9.423266 7.409072 9.460403 4.996443 8.072329 40 H 7.125174 6.520627 7.560832 2.753183 5.623836 41 H 3.366997 5.156407 4.121518 3.169296 4.522481 42 H 3.386794 7.800771 4.659712 6.930344 6.062784 43 H 2.135572 7.887652 3.963402 6.556609 4.571931 44 H 2.820929 5.160792 2.697724 3.633228 2.563465 45 H 4.113565 4.604316 3.797368 2.539281 3.069952 46 H 4.259121 7.388519 6.178336 2.649078 3.061377 47 H 4.433051 8.585718 6.758489 3.890607 2.512757 48 H 3.077189 7.833860 5.640303 3.743940 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726922 2.457520 0.000000 39 H 6.291717 4.957230 4.303252 0.000000 40 H 4.747338 4.297982 4.956501 2.472231 0.000000 41 H 8.219775 8.790836 10.066165 7.334464 5.456649 42 H 11.095007 12.212171 13.879307 11.572946 9.508768 43 H 9.718829 11.123521 13.085561 11.530003 9.239129 44 H 5.986345 7.000420 8.945698 8.242434 6.075869 45 H 4.835809 5.446883 7.241053 6.598853 4.560846 46 H 5.817046 6.899470 8.476110 6.381086 4.040944 47 H 5.393136 7.007483 8.908425 7.555911 5.157708 48 H 6.714361 8.125951 9.937004 8.086129 5.700463 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474771 5.983514 4.537928 0.000000 45 H 4.538609 7.176632 6.087117 1.772036 0.000000 46 H 3.518032 6.436388 6.083108 4.762110 4.410768 47 H 4.911947 6.909864 6.006494 4.907689 4.852657 48 H 3.563802 5.172624 4.574446 4.424439 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729769 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 3126.4899599901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475043536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2582 464. Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3670 3430. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 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 0.000000122 0.000001820 0.000001245 2 9 0.000000466 0.000001856 0.000001227 3 9 -0.000001501 -0.000000465 -0.000000660 4 8 -0.000000416 -0.000000327 -0.000000286 5 7 0.000001469 -0.000000250 0.000000022 6 7 0.000001671 -0.000001267 -0.000000147 7 7 0.000001985 -0.000001394 -0.000000446 8 7 -0.000000258 0.000000358 0.000000116 9 7 -0.000000132 -0.000003179 -0.000001973 10 6 0.000001926 -0.000001706 -0.000000515 11 6 0.000001828 -0.000000559 0.000000016 12 6 0.000001078 0.000000342 0.000000419 13 6 -0.000000090 0.000000462 0.000000267 14 6 -0.000000483 0.000001221 0.000000637 15 6 -0.000001652 0.000001374 0.000000468 16 6 -0.000000329 0.000000949 0.000000546 17 6 0.000000208 0.000001198 0.000000812 18 6 -0.000000088 0.000000434 0.000000353 19 6 -0.000000153 -0.000002409 -0.000001654 20 6 -0.000000096 -0.000000292 -0.000000288 21 6 0.000000431 -0.000000472 -0.000000157 22 6 0.000000461 -0.000001190 -0.000000650 23 6 -0.000000016 -0.000001831 -0.000001079 24 6 -0.000000610 -0.000001656 -0.000001134 25 6 -0.000000524 -0.000000925 -0.000000754 26 6 -0.000000295 0.000000623 0.000000258 27 6 -0.000000763 -0.000000002 -0.000000231 28 6 -0.000001075 0.000000088 -0.000000168 29 6 -0.000000772 0.000000796 0.000000292 30 6 -0.000000275 0.000001352 0.000000797 31 6 -0.000000228 0.000001276 0.000000777 32 1 0.000002223 -0.000002360 -0.000000900 33 1 0.000001758 0.000000003 0.000000449 34 1 -0.000000457 -0.000000320 -0.000000341 35 1 -0.000000247 0.000001789 0.000001019 36 1 0.000000397 0.000001380 0.000000963 37 1 0.000000860 0.000000018 0.000000263 38 1 0.000000808 -0.000001229 -0.000000540 39 1 -0.000000994 -0.000002172 -0.000001632 40 1 -0.000000954 -0.000000905 -0.000000844 41 1 -0.000001058 -0.000000527 -0.000000586 42 1 -0.000000946 0.000000850 0.000000301 43 1 -0.000000067 0.000001909 0.000001188 44 1 0.000001316 0.000000885 0.000000871 45 1 0.000001230 0.000000217 0.000000476 46 1 -0.000001951 0.000000804 0.000000019 47 1 -0.000001960 0.000001893 0.000000710 48 1 -0.000001850 0.000001540 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000437 RMS 0.000000098 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 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= -6.37D-11 DEPred=-7.54D-12 R= 8.44D+00 Trust test= 8.44D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00023 0.00308 0.00464 Eigenvalues --- 0.00747 0.00899 0.01117 0.01457 0.01654 Eigenvalues --- 0.01790 0.01862 0.01961 0.01988 0.02057 Eigenvalues --- 0.02108 0.02120 0.02152 0.02175 0.02190 Eigenvalues --- 0.02198 0.02224 0.02235 0.02245 0.02276 Eigenvalues --- 0.02289 0.02328 0.02375 0.02461 0.02545 Eigenvalues --- 0.02964 0.03132 0.03350 0.03534 0.04387 Eigenvalues --- 0.04876 0.05287 0.05427 0.05567 0.05642 Eigenvalues --- 0.05751 0.06002 0.06512 0.06942 0.07286 Eigenvalues --- 0.08175 0.08208 0.08784 0.10031 0.12974 Eigenvalues --- 0.13841 0.14291 0.14603 0.14907 0.15259 Eigenvalues --- 0.15622 0.15780 0.15896 0.15971 0.16003 Eigenvalues --- 0.16025 0.16042 0.16099 0.17071 0.17716 Eigenvalues --- 0.18771 0.19505 0.20739 0.21485 0.21838 Eigenvalues --- 0.22167 0.22447 0.22987 0.23202 0.23860 Eigenvalues --- 0.24311 0.24404 0.24525 0.24763 0.24943 Eigenvalues --- 0.25324 0.25630 0.26678 0.27461 0.27997 Eigenvalues --- 0.28893 0.29512 0.29797 0.30402 0.31977 Eigenvalues --- 0.32595 0.33158 0.33843 0.34348 0.34478 Eigenvalues --- 0.34708 0.34883 0.35217 0.35339 0.35475 Eigenvalues --- 0.35513 0.35522 0.35565 0.35613 0.35638 Eigenvalues --- 0.35846 0.36046 0.36110 0.36904 0.37361 Eigenvalues --- 0.38231 0.38760 0.40704 0.41208 0.42211 Eigenvalues --- 0.43497 0.43590 0.44774 0.45251 0.45918 Eigenvalues --- 0.46251 0.46780 0.46978 0.47567 0.47971 Eigenvalues --- 0.48152 0.49186 0.49841 0.51625 0.52057 Eigenvalues --- 0.52840 0.54258 0.54682 0.59117 0.61610 Eigenvalues --- 0.65121 0.68884 1.27368 Eigenvalue 1 is 3.46D-12 Eigenvector: D65 D63 D66 D64 D67 1 0.26228 0.25588 0.24608 0.23968 0.23797 D68 D54 D60 D15 D55 1 0.22177 0.20503 0.19378 0.18695 0.18298 Eigenvalue 2 is 2.80D-08 Eigenvector: D32 D31 D35 D34 D6 1 -0.31228 -0.30957 -0.27673 -0.27403 0.25038 D38 D37 D30 D7 D33 1 -0.24538 -0.24267 -0.23732 0.22987 -0.20177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-5.09521172D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43183 0.52451 -0.37839 0.12780 0.29425 Iteration 1 RMS(Cart)= 0.00020651 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 3.27560 0.00000 0.00000 0.00002 0.00002 3.27562 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 0.00000 0.00000 0.00001 0.00001 2.56005 R4 2.54118 0.00000 0.00000 -0.00002 -0.00002 2.54116 R5 2.65380 0.00000 0.00000 -0.00002 -0.00002 2.65377 R6 1.84092 0.00000 0.00000 0.00001 0.00001 1.84093 R7 2.55554 0.00000 0.00000 -0.00003 -0.00003 2.55551 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 -0.00005 -0.00005 2.73540 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 -0.00001 -0.00001 2.60713 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00002 0.00002 2.93582 R19 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06041 R21 2.95527 0.00000 0.00000 0.00001 0.00001 2.95527 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90170 0.00000 0.00000 0.00002 0.00002 2.90172 R24 2.84681 0.00000 0.00000 0.00003 0.00003 2.84684 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06383 R26 2.06362 0.00000 0.00000 0.00001 0.00001 2.06362 R27 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00001 0.00001 2.78677 R32 2.71266 0.00000 0.00000 -0.00003 -0.00003 2.71263 R33 2.64603 0.00000 0.00000 0.00001 0.00001 2.64604 R34 2.64529 0.00000 0.00000 0.00001 0.00001 2.64530 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64393 R40 2.61940 0.00000 0.00000 -0.00001 -0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63378 0.00000 0.00000 -0.00001 -0.00001 2.63377 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 -0.00001 -0.00001 1.56327 A2 1.86093 0.00000 0.00000 -0.00002 -0.00002 1.86091 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00002 0.00001 1.78830 A7 1.78569 0.00000 0.00000 0.00001 0.00001 1.78570 A8 1.95774 0.00000 0.00000 0.00001 0.00001 1.95776 A9 2.00903 0.00000 0.00000 -0.00002 -0.00002 2.00902 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00002 0.00002 2.15141 A12 1.92895 0.00000 0.00000 -0.00001 -0.00001 1.92894 A13 2.14436 0.00000 0.00000 0.00001 0.00001 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 0.00000 2.20984 A15 1.95451 0.00000 0.00000 -0.00002 -0.00002 1.95449 A16 1.90091 0.00000 0.00000 0.00002 0.00002 1.90093 A17 1.86004 0.00000 0.00000 0.00004 0.00004 1.86007 A18 1.93122 0.00000 0.00000 -0.00003 -0.00002 1.93119 A19 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A20 1.89718 0.00000 0.00000 -0.00004 -0.00004 1.89714 A21 1.91367 0.00000 0.00000 0.00003 0.00003 1.91369 A22 1.92944 0.00000 0.00000 0.00002 0.00002 1.92946 A23 1.86952 0.00000 0.00000 -0.00004 -0.00004 1.86948 A24 1.91509 0.00000 0.00000 0.00002 0.00002 1.91512 A25 1.90804 0.00000 0.00000 -0.00004 -0.00004 1.90801 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94402 A28 1.92666 0.00000 0.00000 0.00001 0.00001 1.92667 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A31 1.90230 0.00000 0.00000 0.00001 0.00001 1.90230 A32 1.88991 0.00000 0.00000 -0.00002 -0.00002 1.88989 A33 1.92272 0.00000 0.00000 -0.00003 -0.00003 1.92269 A34 1.92544 0.00000 0.00000 0.00001 0.00001 1.92546 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89873 0.00000 0.00000 0.00001 0.00002 1.89874 A37 1.89658 0.00000 0.00000 -0.00001 -0.00001 1.89658 A38 1.89089 0.00000 0.00000 0.00001 0.00001 1.89090 A39 1.98474 0.00000 0.00000 -0.00001 -0.00001 1.98474 A40 2.14617 0.00000 0.00000 0.00001 0.00001 2.14618 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00001 0.00001 1.92597 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 -0.00001 -0.00001 2.24717 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09044 A50 2.07936 0.00000 0.00000 -0.00001 -0.00001 2.07935 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09835 A60 2.08798 0.00000 0.00000 0.00001 0.00001 2.08799 A61 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 -0.00001 -0.00001 2.09916 A67 2.13979 0.00000 0.00000 0.00001 0.00001 2.13980 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 -0.00002 -0.00002 2.08876 A71 2.10135 0.00000 0.00000 0.00001 0.00001 2.10136 A72 2.06901 0.00000 0.00000 0.00001 0.00001 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 -0.00001 -0.00001 2.13815 A75 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 A76 2.10240 0.00000 0.00000 -0.00002 -0.00002 2.10238 A77 2.11871 0.00000 0.00000 0.00001 0.00001 2.11872 A78 2.08160 0.00000 0.00000 -0.00001 -0.00001 2.08159 A79 2.11835 0.00000 0.00000 0.00002 0.00002 2.11837 A80 2.08324 0.00000 0.00000 -0.00001 -0.00001 2.08322 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 A85 3.14200 0.00000 0.00000 -0.00011 -0.00011 3.14189 D1 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D2 3.12769 0.00000 0.00000 -0.00002 -0.00001 3.12767 D3 0.00809 0.00000 0.00000 0.00001 0.00001 0.00810 D4 -3.11299 0.00000 0.00000 0.00003 0.00003 -3.11296 D5 1.26202 0.00000 -0.00001 -0.00004 -0.00005 1.26197 D6 -0.85160 0.00000 -0.00001 -0.00010 -0.00011 -0.85171 D7 -2.95251 0.00000 -0.00001 -0.00009 -0.00010 -2.95261 D8 0.00515 0.00000 0.00000 -0.00004 -0.00003 0.00512 D9 3.08652 0.00000 0.00000 0.00002 0.00002 3.08655 D10 -0.00620 0.00000 0.00000 0.00005 0.00005 -0.00615 D11 -3.14044 0.00000 0.00000 -0.00001 -0.00001 -3.14045 D12 -3.08116 0.00000 0.00000 -0.00001 -0.00001 -3.08117 D13 0.06778 0.00000 0.00000 -0.00008 -0.00007 0.06771 D14 -1.58405 0.00000 0.00000 -0.00009 -0.00009 -1.58414 D15 2.55746 0.00000 0.00000 -0.00007 -0.00007 2.55740 D16 0.51365 0.00000 0.00000 -0.00006 -0.00006 0.51360 D17 1.48426 0.00000 0.00000 -0.00002 -0.00003 1.48424 D18 -0.65741 0.00000 -0.00001 0.00001 0.00000 -0.65741 D19 -2.70122 0.00000 -0.00001 0.00002 0.00001 -2.70121 D20 -0.00263 0.00000 0.00000 0.00001 0.00001 -0.00262 D21 3.13200 0.00000 0.00000 0.00003 0.00003 3.13203 D22 -0.00091 0.00000 0.00000 0.00002 0.00002 -0.00089 D23 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D24 0.00422 0.00000 0.00000 -0.00004 -0.00004 0.00418 D25 3.13812 0.00000 0.00000 0.00002 0.00002 3.13814 D26 -0.00848 0.00000 0.00000 0.00000 0.00001 -0.00848 D27 -3.13589 0.00000 0.00000 0.00001 0.00001 -3.13588 D28 0.01513 0.00000 0.00000 0.00000 0.00000 0.01513 D29 -3.13637 0.00000 0.00000 -0.00001 -0.00001 -3.13638 D30 0.95120 0.00000 0.00000 0.00012 0.00011 0.95131 D31 3.07346 0.00000 0.00000 0.00018 0.00017 3.07363 D32 -1.09345 0.00000 0.00000 0.00017 0.00016 -1.09328 D33 3.07556 0.00000 0.00000 0.00012 0.00011 3.07568 D34 -1.08536 0.00000 0.00000 0.00018 0.00017 -1.08519 D35 1.03092 0.00000 0.00000 0.00017 0.00017 1.03109 D36 -1.11244 0.00000 0.00000 0.00007 0.00007 -1.11237 D37 1.00982 0.00000 0.00000 0.00013 0.00013 1.00995 D38 3.12610 0.00000 0.00000 0.00012 0.00012 3.12622 D39 -1.04169 0.00000 0.00000 0.00003 0.00003 -1.04166 D40 1.09009 0.00000 0.00000 0.00005 0.00005 1.09013 D41 -3.13000 0.00000 0.00000 0.00003 0.00003 -3.12997 D42 3.12872 0.00000 0.00000 -0.00003 -0.00003 3.12869 D43 -1.02269 0.00000 0.00000 -0.00002 -0.00002 -1.02271 D44 1.04041 0.00000 0.00000 -0.00003 -0.00003 1.04038 D45 1.02418 0.00000 0.00000 0.00000 0.00000 1.02418 D46 -3.12723 0.00000 0.00000 0.00001 0.00001 -3.12721 D47 -1.06413 0.00000 0.00000 0.00000 0.00000 -1.06413 D48 -0.02907 0.00000 -0.00001 -0.00002 -0.00003 -0.02910 D49 -3.13861 0.00000 0.00000 0.00000 0.00000 -3.13861 D50 2.04323 0.00000 -0.00001 -0.00003 -0.00004 2.04319 D51 -1.06631 0.00000 -0.00001 0.00000 -0.00001 -1.06632 D52 -2.13121 0.00000 -0.00001 -0.00003 -0.00003 -2.13125 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00678 0.00000 0.00000 -0.00006 -0.00006 1.00672 D55 3.10333 0.00000 0.00000 -0.00005 -0.00005 3.10328 D56 -1.08921 0.00000 0.00000 -0.00003 -0.00003 -1.08924 D57 -1.13180 0.00000 0.00000 -0.00007 -0.00007 -1.13187 D58 0.96475 0.00000 0.00000 -0.00007 -0.00006 0.96468 D59 3.05539 0.00000 0.00000 -0.00005 -0.00004 3.05535 D60 3.08473 0.00000 0.00000 -0.00006 -0.00006 3.08468 D61 -1.10190 0.00000 0.00000 -0.00005 -0.00005 -1.10195 D62 0.98874 0.00000 0.00000 -0.00003 -0.00003 0.98871 D63 2.36960 0.00000 0.00000 -0.00006 -0.00006 2.36954 D64 -0.78747 0.00000 0.00001 -0.00007 -0.00007 -0.78754 D65 -1.76473 0.00000 0.00000 -0.00006 -0.00005 -1.76478 D66 1.36139 0.00000 0.00001 -0.00007 -0.00006 1.36133 D67 0.30957 0.00000 0.00000 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3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00001 0.00001 0.01597 D89 3.13809 0.00000 0.00000 0.00001 0.00001 3.13810 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13145 D93 3.14149 0.00000 0.00000 -0.00002 -0.00001 3.14148 D94 0.00301 0.00000 0.00000 -0.00001 -0.00001 0.00300 D95 -0.00410 0.00000 0.00000 -0.00001 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 D98 -3.13516 0.00000 0.00000 0.00002 0.00002 -3.13515 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00001 0.00001 0.00332 D101 -3.10955 0.00000 0.00000 0.00001 0.00002 -3.10953 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 -0.00001 -0.00001 0.00170 D104 3.13831 0.00000 0.00000 -0.00003 -0.00003 3.13828 D105 -0.02230 0.00000 0.00000 -0.00004 -0.00004 -0.02234 D106 3.10856 0.00000 0.00000 -0.00001 -0.00001 3.10856 D107 -3.13280 0.00000 0.00000 -0.00001 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00002 0.00002 -0.00191 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 0.00268 0.00000 0.00000 0.00002 0.00002 0.00270 D112 -3.13694 0.00000 0.00000 0.00001 0.00001 -3.13692 D113 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14046 D114 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D115 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00084 D116 3.14014 0.00000 0.00000 -0.00001 -0.00001 3.14014 D117 0.00067 0.00000 0.00000 -0.00001 -0.00001 0.00066 D118 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14116 D119 -3.14032 0.00000 0.00000 0.00001 0.00001 -3.14031 D120 0.00018 0.00000 0.00000 0.00001 0.00001 0.00019 D121 3.13180 0.00000 0.00000 0.00002 0.00001 3.13181 D122 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00073 D123 -0.00872 0.00000 0.00000 0.00002 0.00001 -0.00871 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001065 0.000006 NO RMS Displacement 0.000207 0.000004 NO Predicted change in Energy=-6.233765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992833 7.927378 6.676733 2 9 0 -2.008201 10.811937 2.835801 3 9 0 2.410742 9.471239 -0.001171 4 8 0 1.073032 8.393610 4.469791 5 7 0 1.117535 11.168801 5.084835 6 7 0 2.150524 10.905785 5.917012 7 7 0 2.701851 12.548138 4.463661 8 7 0 -0.511184 7.358192 6.486092 9 7 0 3.789457 4.282428 11.979399 10 6 0 3.071479 11.757448 5.505905 11 6 0 1.466455 12.143265 4.227087 12 6 0 -0.104927 10.395969 5.144857 13 6 0 -0.064604 9.168959 4.192803 14 6 0 -1.365081 8.319007 4.371726 15 6 0 -1.373208 7.103711 3.433204 16 6 0 -1.499099 7.858998 5.799981 17 6 0 -2.209162 7.235680 8.040258 18 6 0 -0.890791 7.007280 7.765213 19 6 0 2.997743 4.744771 11.269018 20 6 0 0.109852 6.429411 8.681457 21 6 0 -0.108367 6.398885 10.064235 22 6 0 0.832779 5.844122 10.916505 23 6 0 2.017569 5.316745 10.390010 24 6 0 2.251475 5.349615 9.010983 25 6 0 1.300895 5.903196 8.167602 26 6 0 0.061752 9.652647 2.750773 27 6 0 1.187255 9.326305 1.996303 28 6 0 1.312179 9.800882 0.700812 29 6 0 0.351444 10.601334 0.105503 30 6 0 -0.777074 10.933117 0.846832 31 6 0 -0.900344 10.457873 2.141136 32 1 0 4.041869 11.814567 5.978401 33 1 0 0.798547 12.522157 3.466970 34 1 0 0.906422 7.948144 5.319982 35 1 0 -2.219900 8.956340 4.135408 36 1 0 -2.757644 7.022007 8.945475 37 1 0 -1.011611 6.826042 10.485700 38 1 0 0.658152 5.825939 11.986057 39 1 0 3.170352 4.941267 8.606094 40 1 0 1.475874 5.925012 7.098480 41 1 0 1.960927 8.706653 2.429198 42 1 0 0.483784 10.955175 -0.909644 43 1 0 -1.560712 11.556254 0.432889 44 1 0 -0.945974 11.045258 4.899896 45 1 0 -0.210870 10.061170 6.177084 46 1 0 -0.493593 6.482419 3.614276 47 1 0 -2.269437 6.501806 3.599724 48 1 0 -1.364692 7.426071 2.389612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903361 0.000000 3 F 8.727917 5.419680 0.000000 4 O 4.649648 4.244081 4.789598 0.000000 5 N 5.471388 3.867263 5.515574 2.842876 0.000000 6 N 5.991845 5.176645 6.095123 3.092969 1.352318 7 N 7.660192 5.277207 5.430173 4.462420 2.190545 8 N 2.553213 5.243476 7.422075 2.765376 4.374584 9 N 9.348977 12.643287 13.128544 8.981927 10.104273 10 C 7.267472 5.816063 5.999268 4.047559 2.083675 11 C 6.607551 3.972574 5.090144 3.778042 1.344268 12 C 4.096412 3.021129 5.802182 2.419244 1.447510 13 C 4.035586 2.884164 4.879358 1.404316 2.488481 14 C 2.848861 2.997894 5.891239 2.441224 3.846197 15 C 3.717808 3.809336 5.631909 2.953378 5.045457 16 C 1.733381 4.214902 7.179105 2.944669 4.279369 17 C 1.718076 6.317940 9.539696 4.986164 5.938929 18 C 2.539675 6.326383 8.791355 4.079009 5.341915 19 C 8.191769 11.532092 12.235246 7.952864 9.113039 20 C 3.986161 7.606864 9.483398 4.745938 6.034313 21 C 4.704424 8.679554 10.821168 6.055778 7.003525 22 C 6.078728 9.901926 11.612132 6.936695 7.902005 23 C 6.760766 10.172022 11.197814 6.738564 7.949938 24 C 6.292563 9.279799 9.911209 5.592590 7.110794 25 C 4.975550 7.967055 8.982847 4.464067 6.104398 26 C 5.264999 2.374002 3.622686 2.358577 2.976784 27 C 6.429351 3.622540 2.346877 2.645961 3.597038 28 C 7.599656 4.074964 1.344725 4.030236 4.596601 29 C 7.843169 3.614803 2.351427 4.943859 5.069779 30 C 6.923279 2.342296 3.608098 4.795603 4.648199 31 C 5.599425 1.354720 4.065245 3.684837 3.639040 32 H 8.067523 6.890903 6.626239 4.774185 3.125253 33 H 6.766767 3.346798 4.892369 4.257451 2.133263 34 H 4.128607 4.781996 5.735631 0.974178 3.236123 35 H 2.848600 2.275310 6.230510 3.357362 4.115199 36 H 2.454017 7.228648 10.618542 6.048729 6.864216 37 H 4.432427 8.683404 11.343899 6.556994 7.249977 38 H 6.777511 10.756245 12.651222 7.953573 8.739799 39 H 7.115064 9.725145 9.756160 5.781559 7.442815 40 H 4.914944 7.361470 7.990916 3.628535 5.628543 41 H 6.571800 4.511266 2.587203 2.247303 3.718318 42 H 8.877361 4.500984 2.596259 5.987248 6.031670 43 H 7.362425 2.555042 4.506456 5.765024 5.381795 44 H 4.131338 2.333078 6.145368 3.360448 2.075460 45 H 3.541474 3.867586 6.737336 2.709983 2.045609 46 H 4.208652 4.652396 5.517215 2.615123 5.169183 47 H 3.467498 4.385094 6.609693 3.938024 5.954659 48 H 4.613194 3.475237 4.914515 3.347502 5.237719 6 7 8 9 10 6 N 0.000000 7 N 2.261309 0.000000 8 N 4.471460 6.430347 0.000000 9 N 9.127294 11.224579 7.624451 0.000000 10 C 1.320037 1.359444 5.757577 9.914512 0.000000 11 C 2.203441 1.321398 5.648990 11.282174 2.088141 12 C 2.437866 3.601925 3.345451 9.962558 3.474699 13 C 3.300947 4.375556 2.955924 9.968102 4.273117 14 C 4.630205 5.868044 2.474440 10.036928 5.726456 15 C 5.748195 6.878207 3.182448 10.375462 6.760813 16 C 4.755665 6.435975 1.302893 8.885149 6.014530 17 C 6.081504 8.070459 2.305118 7.760281 7.399628 18 C 5.278615 7.382983 1.379634 6.862135 6.585450 19 C 8.204867 10.358233 6.482201 1.159833 9.077255 20 C 5.643086 7.870647 2.463320 5.387527 6.873379 21 C 6.527955 8.779355 3.726344 4.831177 7.720362 22 C 7.235455 9.490863 4.871058 3.508643 8.321887 23 C 7.159801 9.374589 5.079633 2.595295 8.151556 24 C 6.360336 8.526413 4.247557 3.509383 7.349715 25 C 5.550939 7.735446 2.868470 4.832145 6.670223 26 C 3.994795 4.276444 4.421017 11.309402 4.591230 27 C 4.335274 4.331520 5.188099 11.483656 4.666698 28 C 5.397441 4.861855 6.539178 12.798311 5.478340 29 C 6.091224 5.320526 7.209300 13.883008 6.156260 30 C 5.854767 5.271875 6.682218 13.748415 6.099003 31 C 4.875003 4.768557 5.351458 12.526842 5.365253 32 H 2.099247 2.151328 6.391190 9.633732 1.080820 33 H 3.231595 2.148636 6.123482 12.218843 3.147738 34 H 3.263720 5.011666 1.928072 8.130019 4.385526 35 H 5.106374 6.101836 3.316550 10.930966 6.141918 36 H 6.953087 8.968326 3.347860 7.718453 8.260370 37 H 6.893207 9.099294 4.065769 5.634835 8.111026 38 H 8.053900 10.293256 5.827929 3.491065 9.110396 39 H 6.621682 8.674314 4.887702 3.492356 7.488743 40 H 5.163246 7.232641 2.525356 5.645718 6.252964 41 H 4.127587 4.409650 4.938428 10.682866 4.472897 42 H 7.027353 6.027417 8.284030 14.885579 6.964128 43 H 6.653719 5.949823 7.440867 14.657925 6.872639 44 H 3.262250 3.969330 4.037265 10.875640 4.124850 45 H 2.521347 4.195805 2.737109 9.113909 3.755217 46 H 5.644476 6.908348 3.002435 9.651930 6.641832 47 H 6.655892 7.875165 3.486541 10.576143 7.731797 48 H 6.075170 6.861051 4.185001 11.331891 6.939144 11 12 13 14 15 11 C 0.000000 12 C 2.522814 0.000000 13 C 3.345417 1.553572 0.000000 14 C 4.760616 2.549409 1.563864 0.000000 15 C 5.838753 3.921384 2.560212 1.535524 0.000000 16 C 5.442743 2.968017 2.521269 1.506481 2.487557 17 C 7.220445 4.774785 4.810364 3.917167 4.684141 18 C 6.667330 4.355119 4.256472 3.668969 4.359854 19 C 10.328183 8.892016 8.889558 8.909660 9.277381 20 C 7.370883 5.318576 5.261518 4.931510 5.495299 21 C 8.339680 6.338531 6.492222 6.137660 6.787281 22 C 9.210270 7.410164 7.554337 7.334152 7.902705 23 C 9.213400 7.603627 7.588173 7.528323 7.942781 24 C 8.345993 6.779767 6.570119 6.589346 6.879448 25 C 7.381974 5.594491 5.322483 5.229938 5.568356 26 C 3.218054 2.512359 1.526228 2.538097 3.003647 27 C 3.604111 3.567535 2.533085 3.629283 3.682469 28 C 4.236174 4.702324 3.806423 4.779046 4.685296 29 C 4.539631 5.064142 4.350956 5.133822 5.126537 30 C 4.233675 4.383300 3.849076 4.427662 4.659296 31 C 3.576797 3.107870 2.563025 3.125101 3.625388 32 H 3.131756 4.461292 5.201030 6.635921 7.615329 33 H 1.080481 2.855214 3.537768 4.813142 5.837569 34 H 4.371167 2.654306 1.924529 2.489268 3.077289 35 H 4.873819 2.750387 2.166519 1.092133 2.154580 36 H 8.144537 5.732820 5.869392 4.953850 5.684054 37 H 8.578107 6.487762 6.781345 6.303537 7.067217 38 H 10.038107 8.262535 8.510756 8.263589 8.883154 39 H 8.599287 7.243022 6.914872 7.064641 7.216570 40 H 6.849209 5.128842 4.619439 4.608408 4.789660 41 H 3.909886 3.807406 2.725216 3.871177 3.833263 42 H 5.363134 6.108704 5.433807 6.185511 6.094466 43 H 4.889198 5.066381 4.698348 5.102203 5.372354 44 H 2.734614 1.090387 2.190272 2.808390 4.227233 45 H 3.309234 1.090324 2.180551 2.761639 4.198388 46 H 6.021836 4.220143 2.781407 2.169396 1.092023 47 H 6.795332 4.715617 3.510945 2.171651 1.092357 48 H 5.800313 4.242484 2.824780 2.173962 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226566 1.365986 0.000000 19 C 7.735009 6.613727 5.702306 0.000000 20 C 3.596574 2.537525 1.474694 4.227694 0.000000 21 C 4.716983 3.034806 2.503565 3.719613 1.400224 22 C 5.972956 4.411648 3.775483 2.453550 2.420873 23 C 6.316515 5.202778 4.266852 1.435462 2.792232 24 C 5.538442 4.939315 3.764788 2.453870 2.420969 25 C 4.155810 3.756625 2.486846 3.720218 1.399832 26 C 3.866666 6.243191 5.748906 10.260010 6.750154 27 C 4.882362 7.241253 6.555644 10.500075 7.365058 28 C 6.138055 8.535078 7.909680 11.836062 8.746605 29 C 6.585742 8.991366 8.551697 12.881239 9.539932 30 C 5.874114 8.213847 7.955445 12.695150 9.080272 31 C 4.527671 6.848004 6.598251 11.452198 7.747567 32 H 6.810336 8.018281 7.115745 8.891729 7.194940 33 H 5.697997 7.609738 7.193234 11.233707 8.049021 34 H 2.454562 4.196947 3.177161 7.072925 3.773671 35 H 2.120028 4.267158 4.329070 9.790277 5.699095 36 H 3.489788 1.079772 2.208705 6.611288 2.939968 37 H 4.822925 2.753565 2.729194 4.584779 2.161086 38 H 6.859635 5.077223 4.648690 2.675211 3.403703 39 H 6.179902 5.875684 4.633397 2.675738 3.403954 40 H 3.778473 4.022969 2.686436 4.593740 2.150872 41 H 4.904332 7.144046 6.284363 9.742378 6.906739 42 H 7.650961 10.059192 9.629562 13.899961 10.611861 43 H 6.517606 8.772679 8.654764 13.586667 9.854653 44 H 3.356836 5.096115 4.951601 9.788501 6.059787 45 H 2.579011 3.930391 3.508659 8.030386 4.423169 46 H 2.771880 4.806234 4.202799 8.590921 5.103261 47 H 2.697503 4.501171 4.416726 9.468286 5.611619 48 H 3.440365 5.716570 5.412675 10.250076 6.538725 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789115 2.426572 1.399110 0.000000 25 C 2.414321 2.789102 2.407622 1.386126 0.000000 26 C 8.006413 9.043149 8.999068 7.905770 6.703425 27 C 8.679859 9.582341 9.339182 8.133410 7.058011 28 C 10.063062 10.965681 10.699795 9.473911 8.422888 29 C 10.818889 11.821190 11.682206 10.511815 9.379307 30 C 10.294024 11.396833 11.420416 10.344126 9.122046 31 C 8.937455 10.064667 10.148366 9.122667 7.868216 32 H 7.952867 8.386259 8.110596 7.361906 6.873852 33 H 9.046594 10.004644 10.066403 9.181092 8.133815 34 H 5.092931 5.979416 5.819287 4.710097 3.527941 35 H 6.793389 8.061516 8.385872 7.534779 6.162490 36 H 2.942545 4.261867 5.272310 5.281331 4.281187 37 H 1.084410 2.133433 3.385715 3.873288 3.401898 38 H 2.146909 1.083866 2.157466 3.408318 3.872942 39 H 3.873090 3.408430 2.156907 1.083982 2.147661 40 H 3.395598 3.872652 3.390811 2.142500 1.083567 41 H 8.240241 9.027801 8.652700 7.394188 6.420615 42 H 11.896909 12.888075 12.721108 11.531083 10.420488 43 H 11.021370 12.176349 12.283315 11.253392 9.998583 44 H 6.997197 8.149562 8.469935 7.717841 6.493622 45 H 5.341609 6.429216 6.724899 6.024357 4.851427 46 H 6.461993 7.449110 7.319515 6.159796 4.928333 47 H 6.816944 7.974433 8.117313 7.144782 5.828475 48 H 7.844317 8.946471 8.938418 7.825016 6.542910 26 27 28 29 30 26 C 0.000000 27 C 1.393729 0.000000 28 C 2.405801 1.385325 0.000000 29 C 2.825133 2.428869 1.384966 0.000000 30 C 2.442994 2.785985 2.380810 1.390396 0.000000 31 C 1.394874 2.378968 2.720556 2.394025 1.384296 32 H 5.561727 5.495214 6.273681 7.041456 7.094516 33 H 3.047932 3.539410 3.914177 3.897296 3.445685 34 H 3.196816 3.609021 4.993396 5.876921 5.635005 35 H 2.758260 4.039969 4.998528 5.055487 4.099283 36 H 7.296821 8.316430 9.605211 10.031107 9.209096 37 H 8.304873 9.119002 10.487788 11.129207 10.480021 38 H 10.014483 10.598476 11.982682 12.808046 12.337968 39 H 8.132975 8.176219 9.463727 10.594463 10.568375 40 H 5.898946 6.138754 7.481932 8.487288 8.321056 41 H 2.145968 1.081635 2.146049 3.402912 3.867514 42 H 3.908112 3.404793 2.147604 1.083162 2.162281 43 H 3.410087 3.868883 3.377368 2.162265 1.083392 44 H 2.752019 3.992032 4.927477 4.986639 4.058131 45 H 3.461332 4.469195 5.690077 6.121443 5.430696 46 H 3.332326 3.678420 4.770879 5.476408 5.248602 47 H 4.010357 4.743149 5.667059 5.990386 5.426055 48 H 2.668861 3.205934 3.956944 4.271366 3.876188 31 32 33 34 35 31 C 0.000000 32 H 6.402397 0.000000 33 H 2.984180 4.162585 0.000000 34 H 4.434884 5.021331 4.936282 0.000000 35 H 2.823641 7.125716 4.719415 3.491928 0.000000 36 H 7.845621 8.832074 8.538862 5.237109 5.212251 37 H 9.101336 8.410635 9.218729 5.623399 6.806199 38 H 10.991187 9.132641 10.836692 7.000140 8.928342 39 H 9.423331 7.409895 9.460758 4.996521 8.072339 40 H 7.125201 6.521178 7.561016 2.753251 5.623832 41 H 3.366989 5.156189 4.121428 3.169219 4.522479 42 H 3.386795 7.800236 4.659319 6.930303 6.062821 43 H 2.135565 7.887226 3.962917 6.556591 4.571951 44 H 2.820968 5.160774 2.697752 3.633174 2.563378 45 H 4.113589 4.604309 3.797380 2.539260 3.070063 46 H 4.259087 7.388593 6.178168 2.649117 3.061373 47 H 4.433098 8.585808 6.758311 3.890663 2.512797 48 H 3.077203 7.833849 5.640070 3.744006 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336520 0.000000 38 H 4.726878 2.457516 0.000000 39 H 6.291724 4.957228 4.303248 0.000000 40 H 4.747363 4.297988 4.956501 2.472228 0.000000 41 H 8.219781 8.790899 10.066245 7.334499 5.456647 42 H 11.095046 12.212281 13.879430 11.572986 9.508776 43 H 9.718856 11.123643 13.085701 11.530060 9.239147 44 H 5.986268 7.000521 8.945847 8.242496 6.075856 45 H 4.835965 5.447147 7.241309 6.598951 4.560907 46 H 5.817109 6.899485 8.476096 6.381056 4.040937 47 H 5.393145 7.007419 8.908320 7.555814 5.157648 48 H 6.714382 8.125967 9.937005 8.086131 5.700476 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950496 2.518661 0.000000 44 H 4.474762 5.983567 4.537970 0.000000 45 H 4.538509 7.176594 6.087128 1.772009 0.000000 46 H 3.517996 6.436355 6.083073 4.762034 4.410824 47 H 4.911971 6.909929 6.006545 4.907642 4.852788 48 H 3.563874 5.172671 4.574451 4.424405 4.756048 46 47 48 46 H 0.000000 47 H 1.776009 0.000000 48 H 1.774569 1.771214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319544 0.0729740 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 3126.4815621618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4391060162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000186 0.000021 -0.000007 Rot= 1.000000 0.000000 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3673 3561. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 0.000005171 -0.000000774 0.000001805 2 9 0.000005219 0.000001208 -0.000000489 3 9 0.000003458 -0.000001893 -0.000003631 4 8 -0.000001157 -0.000008387 0.000022021 5 7 0.000003864 0.000015054 0.000001339 6 7 0.000011877 -0.000008061 0.000007063 7 7 0.000001008 0.000001961 0.000002497 8 7 0.000006150 0.000004764 -0.000008104 9 7 -0.000005640 -0.000004636 -0.000006182 10 6 -0.000002002 -0.000002675 -0.000004569 11 6 0.000009194 -0.000002932 -0.000002768 12 6 -0.000013436 -0.000014905 -0.000003073 13 6 -0.000007093 0.000010230 -0.000011458 14 6 -0.000000991 -0.000002104 0.000006540 15 6 0.000006154 0.000007053 0.000005098 16 6 0.000002518 0.000001726 -0.000002584 17 6 -0.000003886 0.000001819 0.000000813 18 6 -0.000000819 -0.000000091 0.000002117 19 6 0.000014843 -0.000001936 0.000010237 20 6 0.000002733 -0.000003381 0.000000041 21 6 0.000000373 0.000001156 -0.000005224 22 6 0.000000420 -0.000001624 -0.000000303 23 6 -0.000009133 -0.000000717 -0.000006661 24 6 0.000001957 -0.000003154 -0.000002074 25 6 -0.000007880 0.000002398 0.000000951 26 6 -0.000008058 0.000001574 0.000003180 27 6 0.000003542 -0.000000899 -0.000002642 28 6 -0.000008916 0.000001557 0.000004674 29 6 0.000002235 0.000002209 -0.000001624 30 6 0.000000245 0.000000811 0.000002077 31 6 -0.000005678 -0.000002258 0.000003337 32 1 0.000001381 -0.000001260 -0.000001758 33 1 0.000001169 0.000000466 0.000001153 34 1 0.000002237 -0.000000717 -0.000007611 35 1 -0.000000835 0.000002664 -0.000000505 36 1 -0.000000465 0.000002404 0.000001279 37 1 0.000000677 0.000000150 0.000000524 38 1 0.000000904 -0.000001043 -0.000000146 39 1 -0.000001367 -0.000002269 -0.000001776 40 1 -0.000000863 -0.000000391 -0.000002005 41 1 -0.000001129 -0.000000166 -0.000003494 42 1 -0.000002698 0.000001068 0.000000701 43 1 0.000001066 0.000001858 -0.000000261 44 1 0.000000949 0.000004022 -0.000001639 45 1 0.000004197 -0.000002243 0.000001836 46 1 -0.000004969 0.000000031 -0.000000969 47 1 -0.000004057 0.000000641 0.000001457 48 1 -0.000002472 0.000001688 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022021 RMS 0.000004931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000016637 RMS 0.000002973 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= 5.75D-09 DEPred=-6.23D-11 R=-9.22D+01 Trust test=-9.22D+01 RLast= 6.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00031 0.00344 0.00528 Eigenvalues --- 0.00568 0.00891 0.01102 0.01211 0.01549 Eigenvalues --- 0.01718 0.01885 0.01918 0.01976 0.02039 Eigenvalues --- 0.02069 0.02121 0.02134 0.02163 0.02185 Eigenvalues --- 0.02200 0.02214 0.02231 0.02242 0.02260 Eigenvalues --- 0.02282 0.02341 0.02342 0.02418 0.02525 Eigenvalues --- 0.02630 0.02973 0.03338 0.03803 0.04252 Eigenvalues --- 0.04563 0.04909 0.05143 0.05447 0.05540 Eigenvalues --- 0.05602 0.05717 0.05953 0.06849 0.07007 Eigenvalues --- 0.08120 0.08382 0.08538 0.08848 0.12036 Eigenvalues --- 0.13182 0.14034 0.14448 0.15098 0.15203 Eigenvalues --- 0.15746 0.15767 0.15885 0.15973 0.16002 Eigenvalues --- 0.16023 0.16026 0.16091 0.17385 0.18165 Eigenvalues --- 0.18987 0.19507 0.20582 0.20905 0.21457 Eigenvalues --- 0.22066 0.22309 0.22648 0.23136 0.23181 Eigenvalues --- 0.23827 0.24311 0.24523 0.24716 0.24901 Eigenvalues --- 0.25127 0.25583 0.26077 0.26377 0.27465 Eigenvalues --- 0.28632 0.29242 0.29607 0.30408 0.30841 Eigenvalues --- 0.32130 0.32729 0.32923 0.33912 0.34343 Eigenvalues --- 0.34505 0.34674 0.34855 0.34992 0.35291 Eigenvalues --- 0.35368 0.35476 0.35536 0.35567 0.35589 Eigenvalues --- 0.35662 0.35774 0.35963 0.36077 0.36696 Eigenvalues --- 0.36933 0.37665 0.38420 0.39932 0.42333 Eigenvalues --- 0.42738 0.43363 0.44404 0.45307 0.45885 Eigenvalues --- 0.46036 0.46755 0.47113 0.47360 0.47675 Eigenvalues --- 0.48182 0.49328 0.49755 0.50515 0.52228 Eigenvalues --- 0.53134 0.53327 0.54712 0.56730 0.58871 Eigenvalues --- 0.63882 0.66775 1.26678 Eigenvalue 1 is 2.17D-09 Eigenvector: D15 D60 D54 D61 D16 1 -0.23400 -0.23016 -0.22567 -0.21039 -0.20998 D57 D55 D62 D56 D58 1 -0.20829 -0.20590 -0.20512 -0.20063 -0.18853 Eigenvalue 2 is 1.53D-08 Eigenvector: D65 D63 D67 D66 D64 1 0.37492 0.37230 0.36606 0.32608 0.32346 D68 D76 D74 D75 D73 1 0.31721 -0.21043 -0.19860 -0.19558 -0.18375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-4.14950219D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00533 0.48417 0.40700 0.12297 -0.01947 Iteration 1 RMS(Cart)= 0.00021498 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 3.27562 0.00000 -0.00002 0.00000 -0.00002 3.27559 R2 3.24669 0.00000 -0.00001 0.00000 -0.00001 3.24668 R3 2.56005 0.00000 -0.00001 0.00000 -0.00001 2.56004 R4 2.54116 0.00001 0.00002 0.00000 0.00002 2.54118 R5 2.65377 0.00001 0.00002 0.00000 0.00003 2.65380 R6 1.84093 -0.00001 -0.00001 0.00000 -0.00001 1.84092 R7 2.55551 0.00001 0.00003 0.00000 0.00003 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73540 0.00002 0.00005 0.00001 0.00005 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60713 0.00000 0.00001 0.00000 0.00001 2.60714 R15 2.19177 -0.00001 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93582 0.00000 -0.00002 0.00000 -0.00002 2.93581 R19 2.06053 0.00000 0.00001 0.00000 0.00001 2.06054 R20 2.06041 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 -0.00001 -0.00001 0.00000 -0.00001 2.95527 R22 2.88415 0.00000 -0.00002 0.00000 -0.00002 2.88413 R23 2.90172 -0.00001 -0.00002 0.00000 -0.00002 2.90170 R24 2.84684 -0.00001 -0.00003 0.00000 -0.00003 2.84681 R25 2.06383 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 -0.00001 0.00000 -0.00001 2.06362 R27 2.06426 0.00000 0.00001 0.00000 0.00001 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 -0.00001 0.00000 0.00000 2.78676 R32 2.71263 0.00001 0.00003 -0.00001 0.00002 2.71265 R33 2.64604 0.00000 -0.00001 0.00000 -0.00001 2.64603 R34 2.64530 -0.00001 -0.00001 0.00000 -0.00001 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 -0.00001 -0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00000 -0.00001 -0.00001 2.64393 R40 2.61940 0.00000 0.00001 0.00000 0.00001 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00001 0.00001 0.00000 0.00001 2.63378 R44 2.63593 0.00000 0.00000 0.00000 -0.00001 2.63592 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00001 0.00000 0.00001 1.56328 A2 1.86091 0.00001 0.00002 0.00001 0.00003 1.86094 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78830 0.00000 -0.00001 0.00001 -0.00001 1.78830 A7 1.78570 0.00000 -0.00001 0.00000 0.00000 1.78569 A8 1.95776 -0.00001 -0.00001 0.00000 -0.00001 1.95774 A9 2.00902 0.00000 0.00002 0.00000 0.00001 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15141 0.00000 -0.00002 0.00000 -0.00002 2.15140 A12 1.92894 0.00000 0.00001 0.00000 0.00001 1.92895 A13 2.14437 0.00000 -0.00001 0.00000 -0.00001 2.14436 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00001 0.00002 0.00000 0.00002 1.95451 A16 1.90093 0.00000 -0.00002 0.00000 -0.00002 1.90091 A17 1.86007 0.00000 -0.00004 0.00000 -0.00004 1.86003 A18 1.93119 0.00000 0.00002 0.00000 0.00003 1.93122 A19 1.91789 0.00000 -0.00002 -0.00001 -0.00003 1.91786 A20 1.89714 0.00000 0.00004 0.00000 0.00004 1.89718 A21 1.91369 0.00000 -0.00003 0.00000 -0.00003 1.91366 A22 1.92946 0.00000 -0.00002 0.00000 -0.00002 1.92943 A23 1.86948 0.00001 0.00004 0.00001 0.00004 1.86953 A24 1.91512 0.00000 -0.00002 0.00000 -0.00002 1.91509 A25 1.90801 0.00000 0.00004 0.00000 0.00004 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94402 0.00000 0.00000 0.00000 0.00001 1.94403 A28 1.92667 -0.00001 -0.00001 -0.00001 -0.00002 1.92665 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91487 0.00000 -0.00001 0.00001 0.00000 1.91487 A31 1.90230 0.00000 -0.00001 0.00000 0.00000 1.90230 A32 1.88989 0.00000 0.00002 0.00000 0.00002 1.88991 A33 1.92269 0.00000 0.00003 0.00000 0.00003 1.92272 A34 1.92546 0.00000 -0.00001 0.00000 -0.00001 1.92545 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89874 0.00000 -0.00002 0.00000 -0.00002 1.89872 A37 1.89658 0.00000 0.00001 0.00000 0.00000 1.89658 A38 1.89090 0.00000 -0.00001 0.00000 -0.00001 1.89088 A39 1.98474 0.00000 0.00001 0.00000 0.00001 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0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13919 0.00000 -0.00001 0.00000 -0.00001 3.13919 D87 -3.11594 0.00000 0.00000 0.00001 0.00001 -3.11593 D88 0.01597 0.00000 -0.00001 0.00000 0.00000 0.01597 D89 3.13810 0.00000 -0.00001 -0.00001 -0.00002 3.13808 D90 0.00049 0.00000 0.00000 -0.00001 -0.00001 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13145 0.00000 0.00001 0.00000 0.00001 -3.13144 D93 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 D94 0.00300 0.00000 0.00001 -0.00001 0.00000 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 -0.00001 -0.00001 3.14060 D97 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D98 -3.13515 0.00000 -0.00001 -0.00001 -0.00003 -3.13517 D99 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D100 0.00332 0.00000 -0.00001 -0.00001 -0.00002 0.00331 D101 -3.10953 0.00000 -0.00002 0.00002 0.00001 -3.10953 D102 0.02705 0.00000 0.00000 0.00002 0.00002 0.02706 D103 0.00170 0.00000 0.00001 0.00000 0.00001 0.00171 D104 3.13828 0.00000 0.00003 -0.00001 0.00002 3.13830 D105 -0.02234 0.00000 0.00004 0.00000 0.00003 -0.02231 D106 3.10856 0.00000 0.00001 -0.00002 -0.00001 3.10855 D107 -3.13280 0.00000 0.00000 0.00002 0.00003 -3.13278 D108 -0.00191 0.00000 -0.00002 0.00001 -0.00001 -0.00192 D109 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D110 -0.00038 0.00000 0.00000 -0.00001 0.00000 -0.00038 D111 0.00270 0.00000 -0.00002 0.00000 -0.00002 0.00269 D112 -3.13692 0.00000 -0.00001 0.00000 -0.00001 -3.13693 D113 -3.14046 0.00000 -0.00001 0.00001 0.00000 -3.14046 D114 0.00052 0.00000 0.00001 0.00001 0.00002 0.00054 D115 -0.00084 0.00000 -0.00002 0.00001 -0.00001 -0.00085 D116 3.14014 0.00000 0.00001 0.00001 0.00001 3.14015 D117 0.00066 0.00000 0.00001 0.00000 0.00001 0.00067 D118 3.14116 0.00000 0.00001 0.00000 0.00000 3.14116 D119 -3.14031 0.00000 -0.00001 0.00000 -0.00001 -3.14032 D120 0.00019 0.00000 -0.00001 0.00000 -0.00002 0.00017 D121 3.13181 0.00000 -0.00001 -0.00002 -0.00004 3.13178 D122 0.00073 0.00000 0.00001 -0.00001 0.00000 0.00073 D123 -0.00871 0.00000 -0.00001 -0.00002 -0.00003 -0.00874 D124 -3.13979 0.00000 0.00001 -0.00001 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001222 0.000006 NO RMS Displacement 0.000215 0.000004 NO Predicted change in Energy=-5.630833D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992831 7.927380 6.676652 2 9 0 -2.008238 10.811930 2.835781 3 9 0 2.410666 9.471273 -0.001264 4 8 0 1.072972 8.393581 4.469778 5 7 0 1.117538 11.168651 5.085058 6 7 0 2.150407 10.905444 5.917348 7 7 0 2.702089 12.547874 4.464208 8 7 0 -0.511194 7.358167 6.485980 9 7 0 3.789606 4.282763 11.979345 10 6 0 3.071498 11.757048 5.506423 11 6 0 1.466688 12.143137 4.227429 12 6 0 -0.105021 10.395899 5.144826 13 6 0 -0.064662 9.168936 4.192728 14 6 0 -1.365124 8.318968 4.371640 15 6 0 -1.373230 7.103673 3.433134 16 6 0 -1.499121 7.858970 5.799884 17 6 0 -2.209154 7.235729 8.040189 18 6 0 -0.890790 7.007299 7.765123 19 6 0 2.997887 4.745100 11.268968 20 6 0 0.109871 6.429473 8.681371 21 6 0 -0.108309 6.399042 10.064155 22 6 0 0.832875 5.844356 10.916435 23 6 0 2.017660 5.316977 10.389941 24 6 0 2.251528 5.349752 9.010908 25 6 0 1.300903 5.903252 8.167517 26 6 0 0.061695 9.652631 2.750710 27 6 0 1.187193 9.326300 1.996218 28 6 0 1.312099 9.800903 0.700735 29 6 0 0.351360 10.601364 0.105446 30 6 0 -0.777151 10.933120 0.846795 31 6 0 -0.900410 10.457855 2.141092 32 1 0 4.041832 11.814042 5.979048 33 1 0 0.798908 12.522169 3.467268 34 1 0 0.906312 7.948033 5.319908 35 1 0 -2.219954 8.956285 4.135309 36 1 0 -2.757620 7.022130 8.945434 37 1 0 -1.011549 6.826214 10.485615 38 1 0 0.658283 5.826251 11.985993 39 1 0 3.170404 4.941411 8.606016 40 1 0 1.475858 5.925021 7.098387 41 1 0 1.960875 8.706635 2.429070 42 1 0 0.483667 10.955224 -0.909698 43 1 0 -1.560787 11.556262 0.432855 44 1 0 -0.945964 11.045297 4.899781 45 1 0 -0.211111 10.061034 6.177017 46 1 0 -0.493659 6.482334 3.614242 47 1 0 -2.269492 6.501799 3.599618 48 1 0 -1.364666 7.426021 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903299 0.000000 3 F 8.727884 5.419678 0.000000 4 O 4.649558 4.244080 4.789683 0.000000 5 N 5.471210 3.867425 5.515791 2.842810 0.000000 6 N 5.991520 5.176787 6.095453 3.092859 1.352332 7 N 7.660026 5.277543 5.430547 4.462309 2.190551 8 N 2.553210 5.243432 7.422050 2.765273 4.374373 9 N 9.348970 12.643171 13.128485 8.981788 10.103791 10 C 7.267179 5.816296 5.999674 4.047425 2.083680 11 C 6.607467 3.972897 5.090364 3.777951 1.344268 12 C 4.096282 3.021093 5.802229 2.419222 1.447538 13 C 4.035532 2.884133 4.879368 1.404330 2.488515 14 C 2.848833 2.997885 5.891239 2.441211 3.846202 15 C 3.717796 3.809361 5.631917 2.953370 5.045475 16 C 1.733370 4.214864 7.179086 2.944597 4.279237 17 C 1.718070 6.317867 9.539673 4.986061 5.938649 18 C 2.539664 6.326319 8.791334 4.078901 5.341627 19 C 8.191763 11.531971 12.235182 7.952717 9.112544 20 C 3.986149 7.606789 9.483373 4.745819 6.033959 21 C 4.704408 8.679441 10.821113 6.055630 7.003090 22 C 6.078715 9.901802 11.612067 6.936539 7.901525 23 C 6.760751 10.171907 11.197758 6.738417 7.949471 24 C 6.292552 9.279718 9.911181 5.592472 7.110401 25 C 4.975533 7.966991 8.982836 4.463963 6.104065 26 C 5.264944 2.373991 3.622695 2.358619 2.976962 27 C 6.429311 3.622533 2.346879 2.646037 3.597227 28 C 7.599611 4.074953 1.344734 4.030313 4.596833 29 C 7.843122 3.614799 2.351433 4.943928 5.070048 30 C 6.923218 2.342291 3.608100 4.795646 4.648462 31 C 5.599360 1.354713 4.065250 3.684866 3.639270 32 H 8.067173 6.891133 6.626719 4.774053 3.125259 33 H 6.766795 3.347202 4.892489 4.257390 2.133256 34 H 4.128498 4.781987 5.735697 0.974171 3.236070 35 H 2.848580 2.275305 6.230497 3.357360 4.115269 36 H 2.454012 7.228556 10.618517 6.048621 6.863890 37 H 4.432409 8.683276 11.343833 6.556841 7.249537 38 H 6.777498 10.756101 12.651142 7.953404 8.739282 39 H 7.115050 9.725068 9.756133 5.781450 7.442441 40 H 4.914925 7.361428 7.990921 3.628456 5.628281 41 H 6.571788 4.511269 2.587182 2.247413 3.718470 42 H 8.877307 4.500971 2.596283 5.987325 6.031952 43 H 7.362373 2.555054 4.506448 5.765066 5.382069 44 H 4.131385 2.333020 6.145304 3.360446 2.075472 45 H 3.541199 3.867476 6.737410 2.709969 2.045604 46 H 4.208607 4.652457 5.517314 2.615175 5.169219 47 H 3.467512 4.385080 6.609690 3.938030 5.954663 48 H 4.613200 3.475298 4.914482 3.347483 5.237789 6 7 8 9 10 6 N 0.000000 7 N 2.261315 0.000000 8 N 4.471089 6.430071 0.000000 9 N 9.126592 11.223726 7.624437 0.000000 10 C 1.320037 1.359441 5.757202 9.913593 0.000000 11 C 2.203447 1.321398 5.648806 11.281561 2.088134 12 C 2.437905 3.601958 3.345369 9.962390 3.474731 13 C 3.300955 4.375595 2.955889 9.968022 4.273128 14 C 4.630122 5.868086 2.474424 10.036901 5.726408 15 C 5.748112 6.878274 3.182411 10.375458 6.760771 16 C 4.755403 6.435839 1.302894 8.885135 6.014291 17 C 6.081039 8.070120 2.305130 7.760289 7.399161 18 C 5.278133 7.382600 1.379640 6.862133 6.584950 19 C 8.204139 10.357390 6.482187 1.159831 9.076330 20 C 5.642511 7.870126 2.463318 5.387526 6.872742 21 C 6.527286 8.778717 3.726334 4.831183 7.719606 22 C 7.234734 9.490118 4.871045 3.508647 8.321033 23 C 7.159097 9.373826 5.079613 2.595302 8.150696 24 C 6.359720 8.525751 4.247543 3.509383 7.348959 25 C 5.550391 7.734909 2.868456 4.832148 6.669585 26 C 3.994979 4.276703 4.420974 11.309310 4.591454 27 C 4.335520 4.331792 5.188067 11.483582 4.666978 28 C 5.397760 4.862268 6.539145 12.798240 5.478744 29 C 6.091571 5.321056 7.209268 13.882930 6.156730 30 C 5.855072 5.272402 6.682173 13.748316 6.099434 31 C 4.875236 4.768967 5.351412 12.526741 5.365577 32 H 2.099249 2.151316 6.390763 9.632619 1.080819 33 H 3.231600 2.148639 6.123390 12.218328 3.147734 34 H 3.263584 5.011544 1.927950 8.129925 4.385364 35 H 5.106362 6.101982 3.316549 10.930943 6.141962 36 H 6.952565 8.967924 3.347875 7.718478 8.259835 37 H 6.892543 9.098673 4.065761 5.634843 8.110287 38 H 8.053142 10.292454 5.827914 3.491072 9.109489 39 H 6.621104 8.673648 4.887681 3.492360 7.488002 40 H 5.162798 7.232200 2.525337 5.645723 6.252437 41 H 4.127804 4.409796 4.938422 10.682820 4.473098 42 H 7.027735 6.028001 8.283998 14.885510 6.964654 43 H 6.654035 5.950396 7.440831 14.657828 6.873098 44 H 3.262287 3.969352 4.037323 10.875556 4.124877 45 H 2.521353 4.195810 2.736969 9.113790 3.755220 46 H 5.644403 6.908402 3.002377 9.651913 6.641785 47 H 6.655784 7.875224 3.486555 10.576229 7.731735 48 H 6.075158 6.861204 4.184954 11.331856 6.939186 11 12 13 14 15 11 C 0.000000 12 C 2.522841 0.000000 13 C 3.345461 1.553563 0.000000 14 C 4.760696 2.549376 1.563860 0.000000 15 C 5.838855 3.921351 2.560204 1.535513 0.000000 16 C 5.442676 2.967933 2.521237 1.506464 2.487534 17 C 7.220222 4.774639 4.810311 3.917148 4.684139 18 C 6.667069 4.354997 4.256426 3.668950 4.359835 19 C 10.327574 8.891833 8.889472 8.909632 9.277383 20 C 7.370516 5.318446 5.261467 4.931489 5.495282 21 C 8.339221 6.338350 6.492139 6.137624 6.787264 22 C 9.209732 7.409971 7.554246 7.334116 7.902694 23 C 9.212849 7.603451 7.588090 7.528289 7.942769 24 C 8.345520 6.779639 6.570065 6.589326 6.879437 25 C 7.381595 5.594387 5.322444 5.229921 5.568337 26 C 3.218280 2.512376 1.526218 2.538086 3.003647 27 C 3.604302 3.567575 2.533093 3.629280 3.682467 28 C 4.236453 4.702360 3.806424 4.779037 4.685300 29 C 4.540019 5.064173 4.350954 5.133815 5.126554 30 C 4.234105 4.383313 3.849059 4.427644 4.659305 31 C 3.577168 3.107877 2.563006 3.125082 3.625392 32 H 3.131747 4.461328 5.201040 6.635848 7.615257 33 H 1.080482 2.855225 3.537826 4.813296 5.837760 34 H 4.371090 2.654336 1.924559 2.489223 3.077202 35 H 4.873996 2.750373 2.166518 1.092135 2.154567 36 H 8.144266 5.732646 5.869328 4.953830 5.684069 37 H 8.577658 6.487564 6.781251 6.303493 7.067198 38 H 10.037524 8.262318 8.510651 8.263546 8.883144 39 H 8.598810 7.242907 6.914820 7.064620 7.216557 40 H 6.848902 5.128775 4.619420 4.608396 4.789635 41 H 3.909970 3.807475 2.725255 3.871193 3.833260 42 H 5.363539 6.108736 5.433806 6.185499 6.094481 43 H 4.889665 5.066395 4.698336 5.102194 5.372373 44 H 2.734630 1.090390 2.190285 2.808468 4.227292 45 H 3.309237 1.090325 2.180525 2.761508 4.198261 46 H 6.021931 4.220156 2.781459 2.169407 1.092019 47 H 6.795431 4.715572 3.510936 2.171636 1.092362 48 H 5.800481 4.242462 2.824757 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365989 0.000000 19 C 7.734996 6.613738 5.702306 0.000000 20 C 3.596566 2.537527 1.474692 4.227696 0.000000 21 C 4.716964 3.034804 2.503558 3.719618 1.400221 22 C 5.972937 4.411650 3.775477 2.453553 2.420869 23 C 6.316495 5.202779 4.266843 1.435471 2.792225 24 C 5.538431 4.939321 3.764785 2.453874 2.420967 25 C 4.155798 3.756623 2.486838 3.720225 1.399826 26 C 3.866630 6.243137 5.748856 10.259913 6.750097 27 C 4.882337 7.241219 6.555612 10.499996 7.365019 28 C 6.138027 8.535041 7.909647 11.835986 8.746567 29 C 6.585714 8.991322 8.551660 12.881156 9.539889 30 C 5.874073 8.213784 7.955391 12.695046 9.080211 31 C 4.527628 6.847938 6.598193 11.452092 7.747502 32 H 6.810056 8.017736 7.115167 8.890614 7.194196 33 H 5.698022 7.609631 7.193082 11.233202 8.048763 34 H 2.454469 4.196836 3.177048 7.072820 3.773563 35 H 2.120026 4.267144 4.329061 9.790252 5.699083 36 H 3.489786 1.079772 2.208712 6.611319 2.939979 37 H 4.822903 2.753556 2.729186 4.584785 2.161084 38 H 6.859613 5.077223 4.648683 2.675213 3.403698 39 H 6.179887 5.875688 4.633390 2.675746 3.403949 40 H 3.778462 4.022967 2.686427 4.593750 2.150867 41 H 4.904335 7.144044 6.284361 9.742328 6.906732 42 H 7.650930 10.059145 9.629525 13.899887 10.611821 43 H 6.517574 8.772623 8.654716 13.586567 9.854597 44 H 3.356910 5.096137 4.951631 9.788411 6.059789 45 H 2.578815 3.930132 3.508467 8.030243 4.423014 46 H 2.771842 4.806197 4.202750 8.590909 5.103218 47 H 2.697509 4.501218 4.416761 9.468380 5.611668 48 H 3.440344 5.716573 5.412650 10.250047 6.538693 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407644 1.399657 0.000000 24 C 2.789116 2.426570 1.399107 0.000000 25 C 2.414316 2.789098 2.407619 1.386130 0.000000 26 C 8.006323 9.043049 8.998975 7.905707 6.703378 27 C 8.679791 9.582262 9.339108 8.133364 7.057983 28 C 10.062993 10.965602 10.699725 9.473871 8.422864 29 C 10.818812 11.821103 11.682129 10.511770 9.379280 30 C 10.293927 11.396725 11.420318 10.344062 9.121998 31 C 8.937355 10.064556 10.148265 9.122598 7.868163 32 H 7.951980 8.385246 8.109569 7.361005 6.873102 33 H 9.046250 10.004220 10.065960 9.180719 8.133536 34 H 5.092809 5.979294 5.819174 4.710005 3.527848 35 H 6.793360 8.061485 8.385843 7.534765 6.162479 36 H 2.942553 4.261883 5.272329 5.281353 4.281198 37 H 1.084411 2.133436 3.385714 3.873289 3.401892 38 H 2.146909 1.083866 2.157464 3.408316 3.872938 39 H 3.873089 3.408429 2.156909 1.083981 2.147662 40 H 3.395594 3.872651 3.390810 2.142506 1.083569 41 H 8.240208 9.027756 8.652657 7.394168 6.420615 42 H 11.896834 12.887992 12.721038 11.531047 10.420467 43 H 11.021277 12.176245 12.283221 11.253332 9.998539 44 H 6.997149 8.149489 8.469863 7.717807 6.493623 45 H 5.341404 6.429025 6.724748 6.024259 4.851333 46 H 6.461950 7.449076 7.319486 6.159772 4.928296 47 H 6.817001 7.974505 8.117387 7.144851 5.828523 48 H 7.844286 8.946440 8.938379 7.824977 6.542867 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405804 1.385324 0.000000 29 C 2.825142 2.428873 1.384965 0.000000 30 C 2.442992 2.785981 2.380801 1.390395 0.000000 31 C 1.394871 2.378968 2.720553 2.394029 1.384295 32 H 5.561956 5.495522 6.274134 7.041973 7.094973 33 H 3.048145 3.539538 3.914378 3.897645 3.446145 34 H 3.196844 3.609076 4.993450 5.876968 5.635027 35 H 2.758248 4.039959 4.998507 5.055466 4.099253 36 H 7.296758 8.316391 9.605168 10.031055 9.209020 37 H 8.304772 9.118924 10.487706 11.129115 10.479908 38 H 10.014367 10.598382 11.982587 12.807940 12.337841 39 H 8.132913 8.176174 9.463690 10.594422 10.568315 40 H 5.898918 6.138743 7.481927 8.487279 8.321028 41 H 2.145984 1.081634 2.146037 3.402906 3.867508 42 H 3.908119 3.404803 2.147615 1.083162 2.162272 43 H 3.410090 3.868879 3.377354 2.162251 1.083391 44 H 2.751981 3.991990 4.927408 4.986560 4.058051 45 H 3.461329 4.469247 5.690123 6.121463 5.430672 46 H 3.332399 3.678507 4.770973 5.476506 5.248678 47 H 4.010338 4.743139 5.667044 5.990370 5.426022 48 H 2.668846 3.205892 3.956917 4.271373 3.876206 31 32 33 34 35 31 C 0.000000 32 H 6.402727 0.000000 33 H 2.984597 4.162576 0.000000 34 H 4.434898 5.021153 4.936246 0.000000 35 H 2.823616 7.125736 4.719675 3.491903 0.000000 36 H 7.845541 8.831445 8.538713 5.236997 5.212231 37 H 9.101222 8.409770 9.218398 5.623273 6.806162 38 H 10.991058 9.131563 10.836225 7.000012 8.928304 39 H 9.423265 7.409009 9.460371 4.996438 8.072323 40 H 7.125167 6.520561 7.560797 2.753171 5.623826 41 H 3.366995 5.156424 4.121447 3.169310 4.522489 42 H 3.386793 7.800829 4.659670 6.930355 6.062790 43 H 2.135572 7.887715 3.963433 6.556614 4.571930 44 H 2.820909 5.160804 2.697744 3.633246 2.563481 45 H 4.113550 4.604319 3.797375 2.539300 3.069934 46 H 4.259153 7.388511 6.178344 2.649055 3.061378 47 H 4.433064 8.585710 6.758509 3.890594 2.512752 48 H 3.077218 7.833870 5.640325 3.743914 2.474052 36 37 38 39 40 36 H 0.000000 37 H 2.336515 0.000000 38 H 4.726893 2.457518 0.000000 39 H 6.291746 4.957228 4.303248 0.000000 40 H 4.747375 4.297983 4.956499 2.472230 0.000000 41 H 8.219778 8.790859 10.066188 7.334476 5.456660 42 H 11.094990 12.212189 13.879327 11.572956 9.508776 43 H 9.718784 11.123534 13.085576 11.530004 9.239124 44 H 5.986257 7.000465 8.945750 8.242457 6.075880 45 H 4.835678 5.446906 7.241094 6.598881 4.560855 46 H 5.817087 6.899437 8.476062 6.381035 4.040899 47 H 5.393215 7.007470 8.908397 7.555879 5.157684 48 H 6.714403 8.125940 9.936977 8.086082 5.700423 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950490 2.518628 0.000000 44 H 4.474759 5.983478 4.537898 0.000000 45 H 4.538615 7.176616 6.087095 1.772037 0.000000 46 H 3.518080 6.436454 6.083151 4.762123 4.410753 47 H 4.911974 6.909906 6.006516 4.907700 4.852636 48 H 3.563812 5.172676 4.574491 4.424452 4.755940 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319511 0.0729769 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4915931145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4491374773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000112 0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3675 3476. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3650 3544. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 -0.000000225 0.000002172 0.000002086 2 9 -0.000000359 0.000001341 0.000000740 3 9 -0.000001576 -0.000000544 -0.000000785 4 8 -0.000000182 0.000000877 -0.000002714 5 7 0.000002546 0.000001308 0.000000079 6 7 0.000002724 -0.000003979 0.000000208 7 7 0.000000481 -0.000000431 -0.000001352 8 7 -0.000001304 0.000001624 0.000000542 9 7 -0.000001682 -0.000003064 -0.000003268 10 6 -0.000001343 -0.000002493 0.000000168 11 6 0.000002209 -0.000001523 -0.000001676 12 6 0.000002976 0.000000649 0.000000919 13 6 0.000000580 0.000000588 0.000001283 14 6 -0.000000293 0.000001141 0.000000694 15 6 -0.000001574 0.000001105 0.000000478 16 6 0.000000608 -0.000001200 0.000001108 17 6 0.000000668 0.000001012 0.000000320 18 6 0.000000244 0.000000678 0.000000508 19 6 0.000005564 -0.000004245 0.000003131 20 6 -0.000000101 0.000000452 -0.000000295 21 6 0.000000167 -0.000000656 -0.000001654 22 6 -0.000002631 0.000000726 0.000000158 23 6 -0.000001225 -0.000002201 -0.000001621 24 6 -0.000001208 -0.000001117 -0.000005446 25 6 -0.000000601 0.000000095 -0.000000460 26 6 0.000001988 0.000000567 0.000001372 27 6 -0.000000171 0.000000053 -0.000001322 28 6 -0.000002030 -0.000000115 0.000000469 29 6 -0.000000201 0.000000207 0.000000341 30 6 0.000000174 0.000001722 -0.000000638 31 6 -0.000001560 0.000002250 0.000001990 32 1 0.000001907 -0.000002510 -0.000000841 33 1 0.000001941 0.000000179 0.000000604 34 1 -0.000001335 -0.000000405 0.000000065 35 1 -0.000000542 0.000002198 0.000000595 36 1 0.000000018 0.000000859 0.000000638 37 1 0.000001273 -0.000000272 0.000000523 38 1 0.000000992 -0.000001369 -0.000000033 39 1 -0.000000690 -0.000002685 -0.000001536 40 1 -0.000001199 -0.000001444 -0.000000379 41 1 -0.000001038 -0.000000753 -0.000000247 42 1 -0.000000779 0.000000807 0.000000471 43 1 -0.000000230 0.000002068 0.000001420 44 1 0.000001618 0.000000982 0.000001066 45 1 0.000001124 0.000000597 0.000001081 46 1 -0.000001911 0.000000985 0.000000043 47 1 -0.000001998 0.000002019 0.000000852 48 1 -0.000001816 0.000001745 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005564 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005560 RMS 0.000000796 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= -5.19D-09 DEPred=-5.63D-09 R= 9.22D-01 Trust test= 9.22D-01 RLast= 6.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00071 0.00309 0.00382 Eigenvalues --- 0.00781 0.00894 0.01063 0.01364 0.01569 Eigenvalues --- 0.01660 0.01874 0.01910 0.02003 0.02036 Eigenvalues --- 0.02101 0.02130 0.02148 0.02164 0.02198 Eigenvalues --- 0.02209 0.02213 0.02241 0.02244 0.02257 Eigenvalues --- 0.02275 0.02318 0.02346 0.02422 0.02512 Eigenvalues --- 0.02895 0.02990 0.03184 0.03844 0.04483 Eigenvalues --- 0.04817 0.04916 0.05157 0.05436 0.05502 Eigenvalues --- 0.05567 0.05789 0.06399 0.06507 0.07279 Eigenvalues --- 0.08065 0.08400 0.08514 0.08904 0.11490 Eigenvalues --- 0.12917 0.14107 0.14253 0.15069 0.15300 Eigenvalues --- 0.15633 0.15818 0.15919 0.15973 0.15989 Eigenvalues --- 0.16008 0.16023 0.16028 0.16480 0.17171 Eigenvalues --- 0.18596 0.18985 0.20392 0.21498 0.21598 Eigenvalues --- 0.21902 0.22068 0.22781 0.23121 0.23254 Eigenvalues --- 0.23729 0.23925 0.24428 0.24752 0.24872 Eigenvalues --- 0.25171 0.25238 0.25820 0.26485 0.27209 Eigenvalues --- 0.28147 0.29197 0.29668 0.30095 0.30794 Eigenvalues --- 0.32064 0.32736 0.33896 0.34240 0.34392 Eigenvalues --- 0.34544 0.34774 0.34851 0.34865 0.35280 Eigenvalues --- 0.35479 0.35509 0.35559 0.35580 0.35616 Eigenvalues --- 0.35630 0.35918 0.36002 0.36149 0.36780 Eigenvalues --- 0.37630 0.38601 0.39882 0.41036 0.42279 Eigenvalues --- 0.42782 0.43709 0.44551 0.45327 0.45936 Eigenvalues --- 0.46340 0.46908 0.47072 0.47201 0.47568 Eigenvalues --- 0.48238 0.48492 0.50008 0.50087 0.51492 Eigenvalues --- 0.53214 0.53370 0.54455 0.56581 0.59002 Eigenvalues --- 0.63999 0.66154 1.27967 Eigenvalue 1 is 3.17D-09 Eigenvector: D63 D65 D67 D64 D66 1 -0.30829 -0.30175 -0.27596 -0.27371 -0.26716 D68 D15 D16 D6 D7 1 -0.24137 -0.20911 -0.19038 0.17738 0.16961 Eigenvalue 2 is 2.84D-07 Eigenvector: D18 D19 D15 D16 D17 1 0.28223 0.27895 0.25766 0.25438 0.23450 D73 D14 D75 D65 D74 1 0.21750 0.20993 0.20601 -0.20165 0.19519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-3.04903391D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02359 0.00557 0.20932 0.53765 0.22387 Iteration 1 RMS(Cart)= 0.00004562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 -0.00001 0.00000 -0.00001 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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-3.13978 0.00000 0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.626277D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992871 7.927251 6.676614 2 9 0 -2.008220 10.811963 2.835795 3 9 0 2.410643 9.471200 -0.001269 4 8 0 1.072972 8.393577 4.469782 5 7 0 1.117559 11.168656 5.085052 6 7 0 2.150455 10.905434 5.917303 7 7 0 2.702076 12.547904 4.464180 8 7 0 -0.511189 7.358212 6.486001 9 7 0 3.789607 4.282765 11.979356 10 6 0 3.071521 11.757060 5.506371 11 6 0 1.466674 12.143157 4.227427 12 6 0 -0.104994 10.395904 5.144850 13 6 0 -0.064654 9.168947 4.192746 14 6 0 -1.365127 8.318993 4.371652 15 6 0 -1.373250 7.103715 3.433123 16 6 0 -1.499129 7.858963 5.799887 17 6 0 -2.209188 7.235610 8.040153 18 6 0 -0.890800 7.007282 7.765122 19 6 0 2.997896 4.745119 11.268984 20 6 0 0.109869 6.429482 8.681376 21 6 0 -0.108312 6.399056 10.064158 22 6 0 0.832876 5.844382 10.916444 23 6 0 2.017664 5.316998 10.389952 24 6 0 2.251528 5.349768 9.010914 25 6 0 1.300903 5.903265 8.167524 26 6 0 0.061707 9.652646 2.750730 27 6 0 1.187192 9.326285 1.996230 28 6 0 1.312093 9.800866 0.700741 29 6 0 0.351366 10.601341 0.105451 30 6 0 -0.777132 10.933129 0.846806 31 6 0 -0.900392 10.457878 2.141110 32 1 0 4.041868 11.814053 5.978968 33 1 0 0.798867 12.522201 3.467297 34 1 0 0.906310 7.948040 5.319918 35 1 0 -2.219949 8.956325 4.135333 36 1 0 -2.757670 7.021930 8.945369 37 1 0 -1.011554 6.826223 10.485617 38 1 0 0.658285 5.826283 11.986003 39 1 0 3.170402 4.941416 8.606024 40 1 0 1.475853 5.925019 7.098393 41 1 0 1.960864 8.706606 2.429084 42 1 0 0.483674 10.955186 -0.909697 43 1 0 -1.560761 11.556280 0.432866 44 1 0 -0.945942 11.045302 4.899824 45 1 0 -0.211064 10.061040 6.177045 46 1 0 -0.493680 6.482370 3.614209 47 1 0 -2.269513 6.501842 3.599607 48 1 0 -1.364698 7.426083 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903366 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649585 4.244084 4.789669 0.000000 5 N 5.471326 3.867413 5.515803 2.842818 0.000000 6 N 5.991655 5.176776 6.095426 3.092849 1.352332 7 N 7.660138 5.277501 5.430587 4.462336 2.190547 8 N 2.553210 5.243425 7.422028 2.765264 4.374353 9 N 9.348976 12.643177 13.128472 8.981792 10.103799 10 C 7.267307 5.816266 5.999667 4.047436 2.083674 11 C 6.607565 3.972859 5.090413 3.777974 1.344267 12 C 4.096386 3.021111 5.802245 2.419222 1.447535 13 C 4.035575 2.884141 4.879366 1.404329 2.488508 14 C 2.848836 2.997887 5.891218 2.441212 3.846199 15 C 3.717743 3.809342 5.631863 2.953372 5.045468 16 C 1.733372 4.214881 7.179069 2.944604 4.279265 17 C 1.718069 6.317914 9.539663 4.986082 5.938747 18 C 2.539664 6.326333 8.791316 4.078907 5.341659 19 C 8.191771 11.531976 12.235167 7.952718 9.112547 20 C 3.986148 7.606790 9.483350 4.745815 6.033967 21 C 4.704414 8.679437 10.821092 6.055625 7.003095 22 C 6.078720 9.901797 11.612046 6.936533 7.901523 23 C 6.760751 10.171906 11.197736 6.738412 7.949469 24 C 6.292543 9.279716 9.911153 5.592464 7.110397 25 C 4.975523 7.966991 8.982809 4.463956 6.104064 26 C 5.264979 2.373995 3.622695 2.358612 2.976940 27 C 6.429325 3.622536 2.346878 2.646025 3.597221 28 C 7.599618 4.074954 1.344734 4.030299 4.596834 29 C 7.843141 3.614801 2.351431 4.943917 5.070042 30 C 6.923255 2.342293 3.608099 4.795640 4.648447 31 C 5.599405 1.354713 4.065252 3.684863 3.639249 32 H 8.067310 6.891102 6.626695 4.774060 3.125253 33 H 6.766872 3.347155 4.892584 4.257423 2.133256 34 H 4.128519 4.781988 5.735684 0.974172 3.236071 35 H 2.848599 2.275306 6.230486 3.357361 4.115256 36 H 2.454012 7.228618 10.618509 6.048646 6.864021 37 H 4.432424 8.683274 11.343814 6.556838 7.249548 38 H 6.777508 10.756095 12.651122 7.953399 8.739280 39 H 7.115038 9.725070 9.756109 5.781447 7.442441 40 H 4.914908 7.361436 7.990897 3.628456 5.628290 41 H 6.571788 4.511271 2.587184 2.247396 3.718471 42 H 8.877324 4.500973 2.596279 5.987312 6.031949 43 H 7.362417 2.555053 4.506449 5.765061 5.382052 44 H 4.131482 2.333045 6.145337 3.360446 2.075467 45 H 3.541338 3.867507 6.737419 2.709968 2.045605 46 H 4.208558 4.652434 5.517235 2.615170 5.169212 47 H 3.467421 4.385068 6.609634 3.938029 5.954658 48 H 4.613152 3.475263 4.914433 3.347493 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471079 6.430064 0.000000 9 N 9.126612 11.223774 7.624446 0.000000 10 C 1.320036 1.359443 5.757200 9.913640 0.000000 11 C 2.203451 1.321397 5.648787 11.281586 2.088133 12 C 2.437900 3.601951 3.345333 9.962372 3.474722 13 C 3.300938 4.375593 2.955871 9.968018 4.273117 14 C 4.630122 5.868081 2.474426 10.036911 5.726407 15 C 5.748105 6.878266 3.182449 10.375498 6.760767 16 C 4.755443 6.435868 1.302892 8.885143 6.014329 17 C 6.081167 8.070227 2.305129 7.760294 7.399287 18 C 5.278187 7.382646 1.379640 6.862141 6.585009 19 C 8.204152 10.357427 6.482196 1.159830 9.076367 20 C 5.642538 7.870156 2.463315 5.387536 6.872781 21 C 6.527317 8.778744 3.726325 4.831195 7.719648 22 C 7.234754 9.490143 4.871038 3.508659 8.321069 23 C 7.159108 9.373856 5.079615 2.595309 8.150729 24 C 6.359722 8.525781 4.247546 3.509392 7.348987 25 C 5.550399 7.734938 2.868462 4.832156 6.669613 26 C 3.994939 4.276678 4.420960 11.309306 4.591415 27 C 4.335482 4.331798 5.188049 11.483573 4.666953 28 C 5.397726 4.862278 6.539124 12.798229 5.478719 29 C 6.091537 5.321039 7.209251 13.882922 6.156692 30 C 5.855039 5.272360 6.682161 13.748313 6.099389 31 C 4.875204 4.768924 5.351401 12.526739 5.365534 32 H 2.099247 2.151316 6.390770 9.632684 1.080819 33 H 3.231603 2.148637 6.123365 12.218346 3.147733 34 H 3.263578 5.011567 1.927940 8.129929 4.385377 35 H 5.106356 6.101959 3.316544 10.930948 6.141947 36 H 6.952732 8.968069 3.347873 7.718481 8.260002 37 H 6.892587 9.098702 4.065748 5.634854 8.110336 38 H 8.053165 10.292477 5.827907 3.491084 9.109526 39 H 6.621104 8.673687 4.887690 3.492364 7.488032 40 H 5.162809 7.232241 2.525352 5.645729 6.252471 41 H 4.127768 4.409828 4.938400 10.682807 4.473089 42 H 7.027701 6.027986 8.283980 14.885499 6.964617 43 H 6.654005 5.950343 7.440821 14.657827 6.873049 44 H 3.262285 3.969336 4.037276 10.875528 4.124865 45 H 2.521356 4.195804 2.736934 9.113761 3.755216 46 H 5.644394 6.908401 3.002432 9.651968 6.641784 47 H 6.655783 7.875217 3.486595 10.576267 7.731734 48 H 6.075141 6.861185 4.184988 11.331901 6.939170 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345458 1.553561 0.000000 14 C 4.760685 2.549378 1.563860 0.000000 15 C 5.838841 3.921350 2.560202 1.535514 0.000000 16 C 5.442696 2.967954 2.521246 1.506466 2.487532 17 C 7.220309 4.774711 4.810339 3.917149 4.684112 18 C 6.667097 4.355006 4.256428 3.668952 4.359847 19 C 10.327590 8.891811 8.889466 8.909643 9.277425 20 C 7.370526 5.318428 5.261456 4.931489 5.495306 21 C 8.339227 6.338327 6.492124 6.137619 6.787285 22 C 9.209734 7.409942 7.554231 7.334113 7.902721 23 C 9.212858 7.603424 7.588077 7.528292 7.942803 24 C 8.345530 6.779612 6.570051 6.589328 6.879470 25 C 7.381605 5.594364 5.322432 5.229924 5.568369 26 C 3.218262 2.512376 1.526219 2.538085 3.003633 27 C 3.604320 3.567581 2.533092 3.629269 3.682437 28 C 4.236477 4.702373 3.806422 4.779020 4.685253 29 C 4.540021 5.064189 4.350954 5.133802 5.126508 30 C 4.234081 4.383328 3.849062 4.427638 4.659271 31 C 3.577134 3.107886 2.563009 3.125080 3.625369 32 H 3.131745 4.461319 5.201028 6.635850 7.615256 33 H 1.080481 2.855221 3.537832 4.813282 5.837744 34 H 4.371104 2.654321 1.924552 2.489225 3.077219 35 H 4.873968 2.750372 2.166519 1.092136 2.154568 36 H 8.144386 5.732742 5.869365 4.953831 5.684027 37 H 8.577665 6.487547 6.781239 6.303487 7.067213 38 H 10.037524 8.262288 8.510635 8.263544 8.883171 39 H 8.598829 7.242885 6.914812 7.064627 7.216593 40 H 6.848925 5.128764 4.619417 4.608405 4.789668 41 H 3.910006 3.807477 2.725250 3.871179 3.833232 42 H 5.363545 6.108754 5.433805 6.185485 6.094431 43 H 4.889630 5.066411 4.698339 5.102189 5.372340 44 H 2.734615 1.090390 2.190282 2.808459 4.227282 45 H 3.309233 1.090326 2.180529 2.761527 4.198280 46 H 6.021921 4.220152 2.781451 2.169407 1.092019 47 H 6.795417 4.715574 3.510936 2.171637 1.092362 48 H 5.800458 4.242459 2.824760 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613745 5.702314 0.000000 20 C 3.596563 2.537526 1.474691 4.227706 0.000000 21 C 4.716960 3.034815 2.503556 3.719629 1.400220 22 C 5.972934 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202779 4.266844 1.435478 2.792227 24 C 5.538428 4.939309 3.764782 2.453884 2.420967 25 C 4.155796 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243159 5.748856 10.259906 6.750087 27 C 4.882331 7.241224 6.555603 10.499985 7.365002 28 C 6.138016 8.535041 7.909635 11.835973 8.746548 29 C 6.585709 8.991333 8.551654 12.881146 9.539874 30 C 5.874077 8.213810 7.955394 12.695042 9.080203 31 C 4.527637 6.847968 6.598198 11.452089 7.747495 32 H 6.810100 8.017876 7.115239 8.890668 7.194250 33 H 5.698030 7.609695 7.193095 11.233212 8.048761 34 H 2.454474 4.196852 3.177051 7.072822 3.773557 35 H 2.120030 4.267153 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822899 2.753584 2.729187 4.584795 2.161083 38 H 6.859611 5.077238 4.648684 2.675222 3.403700 39 H 6.179887 5.875673 4.633388 2.675752 3.403951 40 H 3.778462 4.022945 2.686422 4.593757 2.150866 41 H 4.904321 7.144037 6.284345 9.742312 6.906709 42 H 7.650923 10.059154 9.629518 13.899875 10.611805 43 H 6.517581 8.772654 8.654722 13.586564 9.854591 44 H 3.356916 5.096196 4.951624 9.788379 6.059758 45 H 2.578857 3.930233 3.508486 8.030211 4.422995 46 H 2.771845 4.806175 4.202774 8.590967 5.103258 47 H 2.697499 4.501166 4.416767 9.468422 5.611690 48 H 3.440343 5.716549 5.412662 10.250094 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006309 9.043034 8.998962 7.905693 6.703367 27 C 8.679773 9.582244 9.339091 8.133344 7.057964 28 C 10.062973 10.965582 10.699706 9.473847 8.422842 29 C 10.818796 11.821086 11.682114 10.511751 9.379262 30 C 10.293917 11.396713 11.420308 10.344050 9.121989 31 C 8.937344 10.064544 10.148256 9.122588 7.868156 32 H 7.952042 8.385301 8.109619 7.361046 6.873142 33 H 9.046240 10.004210 10.065961 9.180725 8.133541 34 H 5.092801 5.979286 5.819169 4.709998 3.527842 35 H 6.793350 8.061476 8.385841 7.534764 6.162479 36 H 2.942577 4.261898 5.272327 5.281335 4.281177 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240184 9.027733 8.652635 7.394142 6.420589 42 H 11.896818 12.887974 12.721020 11.531026 10.420447 43 H 11.021268 12.176234 12.283213 11.253322 9.998532 44 H 6.997112 8.149447 8.469825 7.717771 6.493591 45 H 5.341380 6.428990 6.724712 6.024223 4.851304 46 H 6.461988 7.449121 7.319537 6.159820 4.928343 47 H 6.817021 7.974532 8.117421 7.144882 5.828553 48 H 7.844306 8.946468 8.938416 7.825014 6.542902 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561914 5.495486 6.274096 7.041922 7.094920 33 H 3.048150 3.539592 3.914448 3.897687 3.446143 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758250 4.039956 4.998498 5.055461 4.099254 36 H 7.296788 8.316401 9.605173 10.031074 9.209057 37 H 8.304760 9.118908 10.487690 11.129102 10.479901 38 H 10.014352 10.598364 11.982567 12.807923 12.337829 39 H 8.132905 8.176158 9.463670 10.594406 10.568307 40 H 5.898914 6.138730 7.481909 8.487267 8.321025 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751991 3.992009 4.927437 4.986594 4.058083 45 H 3.461333 4.469250 5.690132 6.121478 5.430692 46 H 3.332372 3.678456 4.770904 5.476441 5.248630 47 H 4.010330 4.743112 5.666999 5.990328 5.425994 48 H 2.668835 3.205870 3.956871 4.271320 3.876160 31 32 33 34 35 31 C 0.000000 32 H 6.402680 0.000000 33 H 2.984574 4.162574 0.000000 34 H 4.434894 5.021168 4.936264 0.000000 35 H 2.823618 7.125725 4.719639 3.491902 0.000000 36 H 7.845583 8.831631 8.538806 5.237015 5.212243 37 H 9.101213 8.409841 9.218384 5.623266 6.806149 38 H 10.991046 9.131622 10.836210 7.000004 8.928294 39 H 9.423260 7.409050 9.460391 4.996438 8.072327 40 H 7.125168 6.520604 7.560819 2.753174 5.623833 41 H 3.366997 5.156402 4.121516 3.169295 4.522482 42 H 3.386794 7.800776 4.659717 6.930343 6.062784 43 H 2.135572 7.887658 3.963410 6.556609 4.571931 44 H 2.820930 5.160793 2.697725 3.633228 2.563467 45 H 4.113566 4.604316 3.797368 2.539283 3.069952 46 H 4.259120 7.388513 6.178335 2.649076 3.061377 47 H 4.433049 8.585714 6.758490 3.890606 2.512756 48 H 3.077187 7.833855 5.640302 3.743938 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726921 2.457519 0.000000 39 H 6.291720 4.957230 4.303252 0.000000 40 H 4.747342 4.297982 4.956500 2.472230 0.000000 41 H 8.219773 8.790839 10.066165 7.334455 5.456640 42 H 11.095006 12.212176 13.879310 11.572938 9.508760 43 H 9.718829 11.123528 13.085565 11.529997 9.239122 44 H 5.986344 7.000430 8.945706 8.242429 6.075862 45 H 4.835805 5.446891 7.241059 6.598848 4.560838 46 H 5.817048 6.899470 8.476108 6.381085 4.040945 47 H 5.393140 7.007483 8.908424 7.555913 5.157712 48 H 6.714364 8.125952 9.937003 8.086127 5.700463 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474771 5.983515 4.537930 0.000000 45 H 4.538609 7.176634 6.087119 1.772036 0.000000 46 H 3.518030 6.436383 6.083105 4.762111 4.410769 47 H 4.911944 6.909858 6.006490 4.907691 4.852658 48 H 3.563799 5.172618 4.574442 4.424439 4.755955 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729770 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 3126.4901228758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4476672322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000067 -0.000023 0.000009 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3673 3474. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2899 1498. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 0.000001898 0.000001264 2 9 0.000000385 0.000001864 0.000001324 3 9 -0.000001544 -0.000000448 -0.000000611 4 8 -0.000000467 -0.000000211 -0.000000491 5 7 0.000001458 -0.000000587 0.000000209 6 7 0.000001649 -0.000001263 -0.000000207 7 7 0.000002127 -0.000001292 -0.000000229 8 7 -0.000000258 0.000000377 0.000000198 9 7 -0.000000058 -0.000003166 -0.000001936 10 6 0.000001995 -0.000001579 -0.000000776 11 6 0.000001858 -0.000000421 0.000000017 12 6 0.000001083 0.000000360 0.000000359 13 6 -0.000000139 0.000000330 0.000000424 14 6 -0.000000515 0.000001187 0.000000390 15 6 -0.000001704 0.000001295 0.000000489 16 6 -0.000000132 0.000001016 0.000000625 17 6 0.000000173 0.000001248 0.000000861 18 6 -0.000000061 0.000000380 0.000000088 19 6 -0.000000109 -0.000002438 -0.000001585 20 6 0.000000020 -0.000000435 -0.000000220 21 6 0.000000516 -0.000000392 -0.000000226 22 6 0.000000273 -0.000001100 -0.000000495 23 6 -0.000000071 -0.000001842 -0.000001145 24 6 -0.000000591 -0.000001681 -0.000001395 25 6 -0.000000688 -0.000000936 -0.000000674 26 6 -0.000000322 0.000000616 0.000000298 27 6 -0.000000860 0.000000037 -0.000000173 28 6 -0.000001089 0.000000181 -0.000000398 29 6 -0.000000702 0.000000730 0.000000416 30 6 -0.000000270 0.000001354 0.000000756 31 6 -0.000000068 0.000001166 0.000000701 32 1 0.000002146 -0.000002384 -0.000000917 33 1 0.000001720 -0.000000018 0.000000392 34 1 -0.000000457 -0.000000392 -0.000000159 35 1 -0.000000167 0.000001797 0.000001042 36 1 0.000000407 0.000001363 0.000000993 37 1 0.000000848 0.000000082 0.000000257 38 1 0.000000855 -0.000001197 -0.000000558 39 1 -0.000000993 -0.000002225 -0.000001605 40 1 -0.000000968 -0.000000950 -0.000000835 41 1 -0.000001048 -0.000000550 -0.000000581 42 1 -0.000000919 0.000000867 0.000000314 43 1 -0.000000065 0.000001939 0.000001208 44 1 0.000001242 0.000000901 0.000000890 45 1 0.000001204 0.000000212 0.000000438 46 1 -0.000001975 0.000000839 0.000000025 47 1 -0.000001944 0.000001913 0.000000718 48 1 -0.000001853 0.000001554 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003166 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000166 RMS 0.000000046 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 50 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 DE= -4.61D-10 DEPred=-4.63D-10 R= 9.97D-01 Trust test= 9.97D-01 RLast= 3.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00251 0.00510 0.00710 Eigenvalues --- 0.00777 0.00911 0.01105 0.01135 0.01374 Eigenvalues --- 0.01666 0.01831 0.01874 0.01930 0.02021 Eigenvalues --- 0.02072 0.02108 0.02129 0.02152 0.02159 Eigenvalues --- 0.02189 0.02205 0.02214 0.02244 0.02267 Eigenvalues --- 0.02278 0.02304 0.02334 0.02379 0.02564 Eigenvalues --- 0.02625 0.03436 0.03593 0.03936 0.04349 Eigenvalues --- 0.04686 0.05109 0.05299 0.05412 0.05537 Eigenvalues --- 0.05854 0.06168 0.06561 0.06816 0.07358 Eigenvalues --- 0.08093 0.08331 0.08642 0.09569 0.12074 Eigenvalues --- 0.13200 0.13497 0.14077 0.14876 0.15062 Eigenvalues --- 0.15752 0.15839 0.15907 0.15980 0.15998 Eigenvalues --- 0.16009 0.16026 0.16038 0.16731 0.17531 Eigenvalues --- 0.18026 0.19193 0.19921 0.20614 0.21808 Eigenvalues --- 0.22230 0.22235 0.22787 0.23068 0.23259 Eigenvalues --- 0.23565 0.23912 0.24415 0.24463 0.24877 Eigenvalues --- 0.24939 0.25718 0.26050 0.26334 0.27355 Eigenvalues --- 0.27701 0.28064 0.29368 0.29969 0.31167 Eigenvalues --- 0.32548 0.32831 0.33705 0.34261 0.34313 Eigenvalues --- 0.34539 0.34698 0.34797 0.34947 0.35332 Eigenvalues --- 0.35448 0.35492 0.35532 0.35570 0.35613 Eigenvalues --- 0.35672 0.36062 0.36124 0.36428 0.37023 Eigenvalues --- 0.38239 0.38937 0.40595 0.41696 0.42244 Eigenvalues --- 0.42865 0.43568 0.44373 0.45128 0.45798 Eigenvalues --- 0.46089 0.47020 0.47173 0.47312 0.47611 Eigenvalues --- 0.48295 0.49331 0.49965 0.50443 0.52435 Eigenvalues --- 0.53355 0.54090 0.55185 0.59429 0.61825 Eigenvalues --- 0.65967 0.68988 1.28370 Eigenvalue 1 is 1.81D-08 Eigenvector: D75 D76 D63 D73 D74 1 0.31700 0.30906 -0.29208 0.28715 0.27921 D65 D67 D2 D6 D27 1 -0.27334 -0.26388 0.20259 0.20090 -0.19106 Eigenvalue 2 is 2.68D-06 Eigenvector: D37 D31 D36 D30 D38 1 0.27831 0.27807 0.27026 0.27002 0.26966 D32 D34 D33 D35 D65 1 0.26942 0.25477 0.24672 0.24612 0.13601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-1.16529241D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.27098 0.02027 0.00499 0.30969 0.39406 Iteration 1 RMS(Cart)= 0.00003785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00001 0.00001 3.27561 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54029 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00001 0.00001 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00001 0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08877 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 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3.07346 D32 -1.09345 0.00000 0.00000 0.00001 0.00001 -1.09344 D33 3.07556 0.00000 0.00000 0.00002 0.00002 3.07558 D34 -1.08537 0.00000 0.00000 0.00001 0.00001 -1.08536 D35 1.03092 0.00000 0.00000 0.00002 0.00002 1.03093 D36 -1.11244 0.00000 0.00000 0.00001 0.00001 -1.11243 D37 1.00982 0.00000 0.00000 0.00000 0.00000 1.00982 D38 3.12610 0.00000 0.00000 0.00000 0.00000 3.12611 D39 -1.04169 0.00000 0.00000 0.00000 0.00000 -1.04170 D40 1.09008 0.00000 0.00000 0.00000 0.00000 1.09008 D41 -3.13000 0.00000 0.00000 -0.00001 -0.00001 -3.13001 D42 3.12872 0.00000 0.00000 0.00001 0.00001 3.12872 D43 -1.02269 0.00000 0.00000 0.00001 0.00001 -1.02268 D44 1.04041 0.00000 0.00000 0.00001 0.00001 1.04042 D45 1.02418 0.00000 0.00000 0.00000 0.00000 1.02418 D46 -3.12723 0.00000 0.00000 0.00001 0.00001 -3.12722 D47 -1.06413 0.00000 0.00000 0.00000 0.00000 -1.06413 D48 -0.02907 0.00000 0.00000 0.00002 0.00002 -0.02905 D49 -3.13861 0.00000 0.00000 0.00001 0.00001 -3.13860 D50 2.04323 0.00000 0.00000 0.00002 0.00002 2.04324 D51 -1.06631 0.00000 0.00000 0.00000 0.00000 -1.06631 D52 -2.13121 0.00000 0.00000 0.00002 0.00001 -2.13120 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00678 0.00000 0.00000 -0.00001 -0.00001 1.00677 D55 3.10333 0.00000 0.00000 -0.00001 -0.00001 3.10332 D56 -1.08921 0.00000 0.00000 -0.00001 -0.00001 -1.08922 D57 -1.13180 0.00000 0.00000 -0.00001 -0.00001 -1.13181 D58 0.96475 0.00000 0.00000 0.00000 0.00000 0.96474 D59 3.05539 0.00000 0.00000 -0.00001 -0.00001 3.05539 D60 3.08474 0.00000 0.00000 -0.00001 -0.00001 3.08473 D61 -1.10190 0.00000 0.00000 -0.00001 -0.00001 -1.10191 D62 0.98874 0.00000 0.00000 -0.00001 -0.00001 0.98873 D63 2.36960 0.00000 0.00000 -0.00006 -0.00006 2.36953 D64 -0.78747 0.00000 0.00000 -0.00003 -0.00003 -0.78750 D65 -1.76473 0.00000 0.00000 -0.00006 -0.00006 -1.76479 D66 1.36138 0.00000 0.00000 -0.00002 -0.00002 1.36136 D67 0.30957 0.00000 0.00000 -0.00006 -0.00006 0.30951 D68 -2.84750 0.00000 0.00000 -0.00002 -0.00002 -2.84752 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83205 0.00000 0.00000 0.00006 0.00006 2.83211 D74 -0.30738 0.00000 0.00000 0.00006 0.00006 -0.30732 D75 -0.32079 0.00000 0.00000 0.00007 0.00007 -0.32072 D76 2.82297 0.00000 0.00000 0.00007 0.00007 2.82304 D77 3.13245 0.00000 0.00000 0.00001 0.00001 3.13246 D78 -0.02777 0.00000 0.00000 0.00001 0.00001 -0.02776 D79 -0.01129 0.00000 0.00000 0.00001 0.00001 -0.01128 D80 3.11168 0.00000 0.00000 0.00001 0.00001 3.11169 D81 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13609 D82 -0.00092 0.00000 0.00000 -0.00001 -0.00001 -0.00093 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00000 -0.00001 -0.00001 -3.14041 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 -0.00001 -0.00001 -3.11595 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01596 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00000 -0.00001 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00001 0.00001 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13845 D100 0.00331 0.00000 0.00000 0.00001 0.00001 0.00332 D101 -3.10955 0.00000 0.00000 -0.00001 -0.00001 -3.10956 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02704 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00001 0.00001 3.13832 D105 -0.02230 0.00000 0.00000 0.00001 0.00001 -0.02229 D106 3.10857 0.00000 0.00000 0.00001 0.00001 3.10858 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00001 0.00001 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 -0.00001 -0.00001 -3.13694 D113 -3.14047 0.00000 0.00000 -0.00001 -0.00001 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.933689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992860 7.927328 6.676638 2 9 0 -2.008205 10.811978 2.835775 3 9 0 2.410656 9.471157 -0.001267 4 8 0 1.072968 8.393566 4.469786 5 7 0 1.117536 11.168644 5.085075 6 7 0 2.150422 10.905421 5.917335 7 7 0 2.702043 12.547918 4.464244 8 7 0 -0.511203 7.358182 6.485982 9 7 0 3.789635 4.282783 11.979331 10 6 0 3.071484 11.757064 5.506432 11 6 0 1.466651 12.143152 4.227464 12 6 0 -0.105008 10.395881 5.144856 13 6 0 -0.064658 9.168934 4.192739 14 6 0 -1.365134 8.318977 4.371638 15 6 0 -1.373261 7.103697 3.433112 16 6 0 -1.499137 7.858954 5.799878 17 6 0 -2.209167 7.235705 8.040178 18 6 0 -0.890797 7.007309 7.765121 19 6 0 2.997921 4.745111 11.268946 20 6 0 0.109873 6.429500 8.681366 21 6 0 -0.108301 6.399056 10.064149 22 6 0 0.832893 5.844379 10.916427 23 6 0 2.017679 5.316997 10.389924 24 6 0 2.251534 5.349776 9.010882 25 6 0 1.300905 5.903286 8.167505 26 6 0 0.061715 9.652642 2.750724 27 6 0 1.187199 9.326268 1.996229 28 6 0 1.312108 9.800842 0.700740 29 6 0 0.351392 10.601326 0.105444 30 6 0 -0.777106 10.933128 0.846791 31 6 0 -0.900376 10.457883 2.141098 32 1 0 4.041825 11.814062 5.979044 33 1 0 0.798843 12.522212 3.467343 34 1 0 0.906280 7.948000 5.319906 35 1 0 -2.219954 8.956312 4.135317 36 1 0 -2.757642 7.022083 8.945413 37 1 0 -1.011542 6.826209 10.485621 38 1 0 0.658306 5.826270 11.985987 39 1 0 3.170404 4.941425 8.605982 40 1 0 1.475847 5.925041 7.098374 41 1 0 1.960860 8.706578 2.429085 42 1 0 0.483708 10.955164 -0.909706 43 1 0 -1.560727 11.556284 0.432847 44 1 0 -0.945963 11.045273 4.899841 45 1 0 -0.211081 10.061002 6.177045 46 1 0 -0.493688 6.482352 3.614192 47 1 0 -2.269523 6.501826 3.599603 48 1 0 -1.364717 7.426068 2.389524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903365 0.000000 3 F 8.727876 5.419681 0.000000 4 O 4.649574 4.244094 4.789669 0.000000 5 N 5.471249 3.867404 5.515841 2.842820 0.000000 6 N 5.991572 5.176768 6.095465 3.092850 1.352330 7 N 7.660057 5.277483 5.430668 4.462348 2.190545 8 N 2.553214 5.243447 7.422016 2.765260 4.374352 9 N 9.348984 12.643178 13.128425 8.981764 10.103760 10 C 7.267224 5.816257 5.999735 4.047447 2.083673 11 C 6.607486 3.972838 5.090469 3.777976 1.344263 12 C 4.096316 3.021117 5.802264 2.419217 1.447533 13 C 4.035556 2.884149 4.879366 1.404331 2.488511 14 C 2.848843 2.997910 5.891215 2.441217 3.846199 15 C 3.717786 3.809372 5.631861 2.953387 5.045478 16 C 1.733376 4.214903 7.179065 2.944602 4.279249 17 C 1.718068 6.317905 9.539647 4.986056 5.938653 18 C 2.539665 6.326339 8.791299 4.078886 5.341606 19 C 8.191779 11.531978 12.235117 7.952687 9.112512 20 C 3.986148 7.606793 9.483323 4.745789 6.033919 21 C 4.704415 8.679453 10.821070 6.055605 7.003058 22 C 6.078722 9.901808 11.612015 6.936509 7.901486 23 C 6.760756 10.171908 11.197693 6.738381 7.949431 24 C 6.292546 9.279707 9.911102 5.592426 7.110354 25 C 4.975525 7.966982 8.982766 4.463919 6.104014 26 C 5.264973 2.373997 3.622695 2.358618 2.976947 27 C 6.429321 3.622537 2.346877 2.646029 3.597245 28 C 7.599616 4.074953 1.344736 4.030301 4.596861 29 C 7.843143 3.614800 2.351433 4.943922 5.070065 30 C 6.923259 2.342294 3.608100 4.795648 4.648461 31 C 5.599404 1.354712 4.065254 3.684872 3.639252 32 H 8.067226 6.891094 6.626767 4.774072 3.125254 33 H 6.766798 3.347132 4.892661 4.257435 2.133253 34 H 4.128492 4.781997 5.735681 0.974175 3.236097 35 H 2.848597 2.275334 6.230485 3.357363 4.115251 36 H 2.454004 7.228598 10.618491 6.048617 6.863904 37 H 4.432430 8.683308 11.343810 6.556833 7.249525 38 H 6.777510 10.756112 12.651095 7.953378 8.739247 39 H 7.115041 9.725053 9.756046 5.781403 7.442399 40 H 4.914911 7.361421 7.990852 3.628415 5.628244 41 H 6.571779 4.511273 2.587182 2.247396 3.718501 42 H 8.877328 4.500974 2.596280 5.987316 6.031975 43 H 7.362423 2.555053 4.506450 5.765069 5.382062 44 H 4.131390 2.333056 6.145371 3.360443 2.075466 45 H 3.541250 3.867519 6.737430 2.709955 2.045604 46 H 4.208609 4.652457 5.517220 2.615185 5.169224 47 H 3.467480 4.385103 6.609635 3.938039 5.954661 48 H 4.613183 3.475285 4.914439 3.347514 5.237791 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471075 6.430065 0.000000 9 N 9.126562 11.223718 7.624445 0.000000 10 C 1.320035 1.359446 5.757198 9.913579 0.000000 11 C 2.203449 1.321398 5.648783 11.281538 2.088137 12 C 2.437893 3.601948 3.345329 9.962342 3.474717 13 C 3.300939 4.375601 2.955874 9.968002 4.273125 14 C 4.630120 5.868087 2.474425 10.036907 5.726411 15 C 5.748114 6.878290 3.182440 10.375496 6.760788 16 C 4.755422 6.435854 1.302892 8.885142 6.014313 17 C 6.081060 8.070124 2.305127 7.760303 7.399178 18 C 5.278125 7.382590 1.379638 6.862146 6.584947 19 C 8.204108 10.357379 6.482193 1.159831 9.076313 20 C 5.642480 7.870102 2.463310 5.387543 6.872721 21 C 6.527267 8.778694 3.726329 4.831195 7.719590 22 C 7.234704 9.490090 4.871040 3.508657 8.321008 23 C 7.159060 9.373806 5.079610 2.595312 8.150672 24 C 6.359673 8.525733 4.247532 3.509404 7.348934 25 C 5.550342 7.734886 2.868445 4.832166 6.669556 26 C 3.994944 4.276693 4.420965 11.309287 4.591430 27 C 4.335504 4.331844 5.188045 11.483542 4.666993 28 C 5.397752 4.862335 6.539119 12.798193 5.478767 29 C 6.091557 5.321082 7.209253 13.882892 6.156729 30 C 5.855050 5.272379 6.682171 13.748296 6.099408 31 C 4.875206 4.768928 5.351413 12.526727 5.365540 32 H 2.099248 2.151320 6.390768 9.632612 1.080820 33 H 3.231601 2.148637 6.123366 12.218305 3.147735 34 H 3.263610 5.011603 1.927921 8.129914 4.385416 35 H 5.106349 6.101957 3.316546 10.930946 6.141945 36 H 6.952601 8.967936 3.347873 7.718501 8.259864 37 H 6.892548 9.098662 4.065765 5.634846 8.110287 38 H 8.053119 10.292426 5.827912 3.491077 9.109467 39 H 6.621059 8.673643 4.887672 3.492383 7.487986 40 H 5.162759 7.232198 2.525328 5.645739 6.252426 41 H 4.127800 4.409888 4.938388 10.682770 4.473144 42 H 7.027724 6.028036 8.283981 14.885466 6.964658 43 H 6.654012 5.950354 7.440834 14.657814 6.873061 44 H 3.262277 3.969336 4.037264 10.875493 4.124861 45 H 2.521347 4.195799 2.736924 9.113730 3.755208 46 H 5.644407 6.908428 3.002426 9.651969 6.641809 47 H 6.655783 7.875233 3.486577 10.576266 7.731746 48 H 6.075159 6.861220 4.184981 11.331901 6.939202 11 12 13 14 15 11 C 0.000000 12 C 2.522831 0.000000 13 C 3.345458 1.553561 0.000000 14 C 4.760684 2.549375 1.563864 0.000000 15 C 5.838853 3.921353 2.560211 1.535514 0.000000 16 C 5.442678 2.967937 2.521244 1.506469 2.487537 17 C 7.220212 4.774630 4.810310 3.917149 4.684147 18 C 6.667043 4.354960 4.256412 3.668951 4.359859 19 C 10.327549 8.891785 8.889449 8.909636 9.277416 20 C 7.370476 5.318388 5.261438 4.931483 5.495307 21 C 8.339185 6.338301 6.492117 6.137622 6.787289 22 C 9.209691 7.409916 7.554220 7.334113 7.902721 23 C 9.212814 7.603394 7.588059 7.528285 7.942796 24 C 8.345483 6.779574 6.570024 6.589312 6.879455 25 C 7.381553 5.594319 5.322404 5.229908 5.568359 26 C 3.218267 2.512383 1.526221 2.538094 3.003653 27 C 3.604350 3.567593 2.533093 3.629271 3.682446 28 C 4.236518 4.702388 3.806422 4.779021 4.685259 29 C 4.540053 5.064206 4.350957 5.133809 5.126520 30 C 4.234094 4.383345 3.849068 4.427652 4.659291 31 C 3.577132 3.107896 2.563015 3.125096 3.625394 32 H 3.131750 4.461315 5.201038 6.635856 7.615278 33 H 1.080480 2.855220 3.537839 4.813287 5.837766 34 H 4.371126 2.654329 1.924554 2.489209 3.077198 35 H 4.873961 2.750368 2.166519 1.092135 2.154568 36 H 8.144264 5.732644 5.869330 4.953830 5.684069 37 H 8.577637 6.487537 6.781247 6.303505 7.067229 38 H 10.037485 8.262268 8.510628 8.263548 8.883173 39 H 8.598783 7.242845 6.914779 7.064604 7.216571 40 H 6.848877 5.128717 4.619384 4.608383 4.789655 41 H 3.910045 3.807488 2.725247 3.871173 3.833231 42 H 5.363582 6.108773 5.433808 6.185491 6.094440 43 H 4.889637 5.066428 4.698346 5.102204 5.372362 44 H 2.734617 1.090389 2.190283 2.808450 4.227281 45 H 3.309230 1.090326 2.180526 2.761518 4.198272 46 H 6.021934 4.220155 2.781458 2.169409 1.092020 47 H 6.795423 4.715570 3.510941 2.171635 1.092362 48 H 5.800479 4.242465 2.824769 2.173951 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431363 0.000000 18 C 2.226557 1.365987 0.000000 19 C 7.735002 6.613755 5.702320 0.000000 20 C 3.596557 2.537525 1.474689 4.227713 0.000000 21 C 4.716962 3.034811 2.503557 3.719635 1.400220 22 C 5.972935 4.411657 3.775479 2.453570 2.420872 23 C 6.316491 5.202785 4.266846 1.435481 2.792232 24 C 5.538416 4.939317 3.764781 2.453887 2.420970 25 C 4.155783 3.756615 2.486832 3.720237 1.399826 26 C 3.866642 6.243142 5.748847 10.259886 6.750073 27 C 4.882332 7.241207 6.555590 10.499951 7.364982 28 C 6.138016 8.535025 7.909620 11.835935 8.746526 29 C 6.585715 8.991323 8.551646 12.881115 9.539859 30 C 5.874091 8.213803 7.955392 12.695025 9.080196 31 C 4.527650 6.847957 6.598196 11.452077 7.747488 32 H 6.810084 8.017763 7.115175 8.890605 7.194186 33 H 5.698018 7.609606 7.193048 11.233176 8.048718 34 H 2.454453 4.196816 3.177022 7.072802 3.773529 35 H 2.120032 4.267147 4.329059 9.790255 5.699073 36 H 3.489782 1.079772 2.208714 6.611346 2.939985 37 H 4.822914 2.753576 2.729194 4.584797 2.161085 38 H 6.859615 5.077235 4.648686 2.675228 3.403702 39 H 6.179871 5.875682 4.633387 2.675755 3.403953 40 H 3.778444 4.022954 2.686421 4.593758 2.150867 41 H 4.904314 7.144016 6.284325 9.742271 6.906682 42 H 7.650929 10.059145 9.629510 13.899841 10.611789 43 H 6.517597 8.772649 8.654723 13.586552 9.854588 44 H 3.356888 5.096098 4.951569 9.788348 6.059710 45 H 2.578829 3.930129 3.508424 8.030183 4.422945 46 H 2.771856 4.806221 4.202795 8.590960 5.103267 47 H 2.697499 4.501215 4.416780 9.468412 5.611691 48 H 3.440345 5.716575 5.412671 10.250086 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407649 1.399663 0.000000 24 C 2.789119 2.426577 1.399113 0.000000 25 C 2.414313 2.789100 2.407622 1.386129 0.000000 26 C 8.006304 9.043024 8.998943 7.905665 6.703341 27 C 8.679759 9.582224 9.339061 8.133305 7.057930 28 C 10.062958 10.965560 10.699672 9.473805 8.422805 29 C 10.818789 11.821072 11.682088 10.511715 9.379231 30 C 10.293920 11.396711 11.420294 10.344025 9.121967 31 C 8.937348 10.064543 10.148245 9.122567 7.868136 32 H 7.951976 8.385231 8.109555 7.360990 6.873084 33 H 9.046203 10.004172 10.065923 9.180685 8.133497 34 H 5.092784 5.979269 5.819147 4.709966 3.527805 35 H 6.793356 8.061479 8.385836 7.534749 6.162463 36 H 2.942573 4.261903 5.272345 5.281357 4.281197 37 H 1.084409 2.133430 3.385715 3.873290 3.401891 38 H 2.146913 1.083867 2.157469 3.408324 3.872941 39 H 3.873092 3.408436 2.156913 1.083981 2.147665 40 H 3.395591 3.872651 3.390811 2.142500 1.083568 41 H 8.240163 9.027705 8.652597 7.394096 6.420549 42 H 11.896810 12.887959 12.720992 11.530987 10.420415 43 H 11.021276 12.176236 12.283203 11.253301 9.998513 44 H 6.997077 8.149413 8.469789 7.717729 6.493541 45 H 5.341347 6.428960 6.724678 6.024181 4.851251 46 H 6.461997 7.449125 7.319532 6.159808 4.928340 47 H 6.817023 7.974531 8.117412 7.144867 5.828545 48 H 7.844310 8.946468 8.938410 7.825001 6.542894 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405801 1.385321 0.000000 29 C 2.825141 2.428871 1.384964 0.000000 30 C 2.442995 2.785983 2.380801 1.390394 0.000000 31 C 1.394874 2.378972 2.720554 2.394032 1.384299 32 H 5.561929 5.495527 6.274145 7.041960 7.094939 33 H 3.048168 3.539640 3.914509 3.897740 3.446171 34 H 3.196840 3.609067 4.993437 5.876959 5.635027 35 H 2.758258 4.039958 4.998501 5.055470 4.099270 36 H 7.296765 8.316381 9.605155 10.031058 9.209043 37 H 8.304772 9.118911 10.487692 11.129114 10.479923 38 H 10.014346 10.598348 11.982549 12.807914 12.337832 39 H 8.132869 8.176111 9.463617 10.594359 10.568272 40 H 5.898884 6.138693 7.481869 8.487232 8.320998 41 H 2.145983 1.081634 2.146036 3.402905 3.867510 42 H 3.908119 3.404800 2.147613 1.083161 2.162272 43 H 3.410092 3.868880 3.377354 2.162253 1.083391 44 H 2.752006 3.992032 4.927467 4.986628 4.058115 45 H 3.461336 4.469255 5.690141 6.121492 5.430708 46 H 3.332385 3.678457 4.770899 5.476443 5.248642 47 H 4.010350 4.743123 5.667009 5.990346 5.426022 48 H 2.668859 3.205888 3.956884 4.271337 3.876181 31 32 33 34 35 31 C 0.000000 32 H 6.402687 0.000000 33 H 2.984581 4.162577 0.000000 34 H 4.434900 5.021209 4.936288 0.000000 35 H 2.823634 7.125724 4.719636 3.491888 0.000000 36 H 7.845563 8.831487 8.538692 5.236979 5.212233 37 H 9.101235 8.409782 9.218360 5.623262 6.806171 38 H 10.991050 9.131551 10.836175 6.999991 8.928301 39 H 9.423231 7.409002 9.460351 4.996403 8.072306 40 H 7.125144 6.520561 7.560779 2.753129 5.623811 41 H 3.366998 5.156460 4.121568 3.169293 4.522477 42 H 3.386796 7.800819 4.659776 6.930344 6.062793 43 H 2.135573 7.887670 3.963427 6.556614 4.571950 44 H 2.820952 5.160789 2.697730 3.633230 2.563457 45 H 4.113576 4.604306 3.797366 2.539284 3.069945 46 H 4.259137 7.388541 6.178358 2.649056 3.061380 47 H 4.433078 8.585727 6.758506 3.890577 2.512757 48 H 3.077211 7.833891 5.640334 3.743926 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.336551 0.000000 38 H 4.726919 2.457513 0.000000 39 H 6.291746 4.957230 4.303256 0.000000 40 H 4.747365 4.297982 4.956500 2.472227 0.000000 41 H 8.219751 8.790832 10.066141 7.334400 5.456596 42 H 11.094992 12.212188 13.879300 11.572887 9.508724 43 H 9.718816 11.123556 13.085573 11.529965 9.239098 44 H 5.986226 7.000410 8.945678 8.242385 6.075811 45 H 4.835686 5.446875 7.241036 6.598806 4.560783 46 H 5.817105 6.899489 8.476113 6.381065 4.040939 47 H 5.393201 7.007495 8.908423 7.555891 5.157701 48 H 6.714397 8.125968 9.937006 8.086107 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474790 5.983554 4.537963 0.000000 45 H 4.538612 7.176650 6.087136 1.772030 0.000000 46 H 3.518020 6.436382 6.083118 4.762111 4.410762 47 H 4.911943 6.909875 6.006520 4.907682 4.852641 48 H 3.563809 5.172632 4.574461 4.424443 4.755951 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774571 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319488 0.0729772 0.0655443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4911266470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4486710022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000033 0.000005 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3672 3511. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1365 734. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002743 0.000002322 -0.000000211 2 9 0.000000415 0.000001542 0.000001817 3 9 -0.000002454 0.000000108 -0.000000075 4 8 -0.000002350 -0.000001171 -0.000000150 5 7 0.000000718 -0.000003693 0.000000807 6 7 0.000002451 -0.000001134 0.000001622 7 7 0.000002243 -0.000003213 0.000000652 8 7 -0.000001068 0.000001386 -0.000000518 9 7 -0.000000654 -0.000003979 -0.000003318 10 6 0.000001465 -0.000000299 -0.000003783 11 6 0.000004344 0.000003895 0.000001337 12 6 -0.000001207 -0.000000230 0.000000107 13 6 0.000000693 0.000000394 0.000001135 14 6 0.000000229 0.000000470 0.000001047 15 6 -0.000001208 0.000002669 0.000000833 16 6 -0.000001749 0.000002846 -0.000001297 17 6 -0.000001501 0.000000332 0.000001442 18 6 -0.000000149 -0.000000040 0.000001312 19 6 -0.000001240 0.000000266 -0.000000516 20 6 0.000001346 -0.000001484 0.000000683 21 6 0.000001584 -0.000000512 0.000000598 22 6 0.000002073 -0.000002537 -0.000001823 23 6 0.000000091 -0.000002542 -0.000002298 24 6 -0.000001641 -0.000001024 0.000001103 25 6 -0.000000561 -0.000002012 -0.000000362 26 6 -0.000001895 0.000000178 0.000001004 27 6 -0.000001391 -0.000000635 0.000001126 28 6 0.000000350 0.000000047 -0.000002203 29 6 -0.000000646 0.000000865 -0.000000135 30 6 -0.000000385 0.000000867 0.000002594 31 6 0.000001124 0.000000526 0.000000164 32 1 0.000001596 -0.000002271 -0.000001182 33 1 0.000001547 -0.000000427 -0.000000771 34 1 0.000000560 0.000000807 -0.000001731 35 1 -0.000000463 0.000001858 0.000000823 36 1 0.000000964 0.000000921 0.000001324 37 1 0.000000037 0.000000830 0.000000244 38 1 0.000000864 -0.000001155 -0.000000656 39 1 -0.000001025 -0.000002259 -0.000001676 40 1 -0.000000916 -0.000000521 -0.000001470 41 1 -0.000000861 -0.000000498 -0.000000513 42 1 -0.000000964 0.000000834 0.000000397 43 1 -0.000000107 0.000002049 0.000001076 44 1 0.000001119 0.000001512 0.000000137 45 1 0.000001795 0.000000246 0.000000557 46 1 -0.000002297 0.000001075 -0.000000050 47 1 -0.000001996 0.000001602 0.000000617 48 1 -0.000001624 0.000001186 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004344 RMS 0.000001512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003120 RMS 0.000000742 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= 3.85D-10 DEPred=-7.93D-12 R=-4.85D+01 Trust test=-4.85D+01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00272 0.00417 0.00573 Eigenvalues --- 0.00658 0.00810 0.00901 0.01118 0.01309 Eigenvalues --- 0.01638 0.01744 0.01774 0.01893 0.01953 Eigenvalues --- 0.02049 0.02103 0.02125 0.02153 0.02176 Eigenvalues --- 0.02203 0.02216 0.02219 0.02242 0.02248 Eigenvalues --- 0.02269 0.02281 0.02327 0.02387 0.02495 Eigenvalues --- 0.02559 0.03125 0.03406 0.04312 0.04485 Eigenvalues --- 0.04706 0.05067 0.05344 0.05385 0.05510 Eigenvalues --- 0.05637 0.05806 0.06266 0.06816 0.07342 Eigenvalues --- 0.07796 0.08146 0.08374 0.08729 0.10778 Eigenvalues --- 0.12329 0.13685 0.14351 0.14713 0.14971 Eigenvalues --- 0.15687 0.15776 0.15924 0.15979 0.15995 Eigenvalues --- 0.16000 0.16017 0.16060 0.16733 0.16976 Eigenvalues --- 0.18029 0.18851 0.20202 0.20892 0.21057 Eigenvalues --- 0.21937 0.21960 0.22708 0.22976 0.23116 Eigenvalues --- 0.23307 0.23760 0.24132 0.24303 0.24819 Eigenvalues --- 0.24877 0.25329 0.25678 0.26328 0.26937 Eigenvalues --- 0.27457 0.28123 0.29291 0.29680 0.30642 Eigenvalues --- 0.31945 0.32397 0.33735 0.34157 0.34403 Eigenvalues --- 0.34543 0.34603 0.34790 0.34942 0.35290 Eigenvalues --- 0.35402 0.35489 0.35562 0.35579 0.35591 Eigenvalues --- 0.35661 0.35874 0.35963 0.36191 0.36811 Eigenvalues --- 0.37601 0.38520 0.40307 0.40645 0.42183 Eigenvalues --- 0.42746 0.43502 0.44116 0.45114 0.45613 Eigenvalues --- 0.46013 0.46881 0.47051 0.47238 0.47970 Eigenvalues --- 0.48137 0.49253 0.49579 0.50422 0.52448 Eigenvalues --- 0.53082 0.53845 0.54927 0.58329 0.59545 Eigenvalues --- 0.63497 0.67186 1.28445 Eigenvalue 1 is 6.89D-08 Eigenvector: D7 D5 D6 D76 D75 1 0.28725 0.27411 0.26636 0.26553 0.26234 D74 D73 D66 D68 D30 1 0.24069 0.23749 -0.19148 -0.18043 0.16539 Eigenvalue 2 is 8.58D-06 Eigenvector: D14 D106 D15 D105 D16 1 -0.21860 0.21067 -0.19387 0.17504 -0.16863 D38 D101 D36 D102 D11 1 0.16066 -0.16037 0.15785 -0.15757 0.15632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-2.77488969D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00997 0.93583 0.05433 0.00501 -0.00513 Iteration 1 RMS(Cart)= 0.00003611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27561 0.00000 -0.00001 0.00000 -0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54029 0.00000 0.00001 0.00000 0.00001 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 -0.00001 0.00000 -0.00001 2.95527 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 -0.00001 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 -0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 -0.00001 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61595 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00001 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00001 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89717 0.00000 0.00001 0.00000 0.00001 1.89718 A21 1.91366 0.00000 0.00001 0.00000 0.00001 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86953 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00001 0.00000 0.00001 1.91509 A25 1.90805 0.00000 0.00000 0.00000 -0.00001 1.90804 A26 1.92750 0.00000 -0.00001 0.00000 0.00000 1.92750 A27 1.94403 0.00000 -0.00001 0.00000 0.00000 1.94403 A28 1.92665 0.00000 0.00001 0.00000 0.00000 1.92665 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91487 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92873 0.00000 0.00001 0.00000 0.00001 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98475 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14618 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15217 0.00000 0.00000 0.00000 0.00001 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10982 0.00000 0.00001 0.00000 0.00001 2.10983 A44 2.24718 0.00000 -0.00001 0.00000 -0.00001 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07935 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07648 0.00000 0.00001 0.00000 0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09835 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14138 0.00000 0.00002 0.00000 0.00002 3.14141 A85 3.14197 0.00000 0.00003 0.00000 0.00003 3.14200 D1 0.00023 0.00000 -0.00001 0.00000 -0.00001 0.00022 D2 3.12773 0.00000 -0.00004 0.00000 -0.00004 3.12769 D3 0.00808 0.00000 0.00001 0.00000 0.00001 0.00809 D4 -3.11299 0.00000 0.00000 0.00000 0.00001 -3.11299 D5 1.26205 0.00000 -0.00003 0.00001 -0.00002 1.26203 D6 -0.85156 0.00000 -0.00004 0.00001 -0.00003 -0.85159 D7 -2.95247 0.00000 -0.00003 0.00001 -0.00003 -2.95249 D8 0.00516 0.00000 -0.00001 0.00000 -0.00001 0.00515 D9 3.08653 0.00000 -0.00001 0.00000 -0.00001 3.08652 D10 -0.00621 0.00000 0.00001 0.00000 0.00001 -0.00620 D11 -3.14042 0.00000 -0.00002 -0.00001 -0.00003 -3.14045 D12 -3.08117 0.00000 0.00001 0.00000 0.00001 -3.08116 D13 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0.00000 0.00001 0.00000 0.00001 -3.11594 D88 0.01596 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00001 0.00000 0.00000 0.00616 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14150 0.00000 -0.00001 0.00000 -0.00001 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00409 0.00000 -0.00001 0.00000 -0.00001 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13516 0.00000 -0.00001 0.00000 0.00000 -3.13516 D99 3.13845 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00332 0.00000 -0.00001 0.00000 -0.00001 0.00331 D101 -3.10956 0.00000 0.00001 0.00001 0.00002 -3.10954 D102 0.02704 0.00000 0.00000 0.00001 0.00001 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13832 0.00000 -0.00001 0.00000 0.00000 3.13831 D105 -0.02229 0.00000 -0.00001 -0.00001 -0.00001 -0.02231 D106 3.10858 0.00000 -0.00001 -0.00001 -0.00002 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13925 0.00000 -0.00001 0.00000 -0.00001 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00001 0.00000 0.00001 -3.13693 D113 -3.14047 0.00000 0.00001 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 -0.00001 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.300613D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992860 7.927277 6.676625 2 9 0 -2.008225 10.811945 2.835788 3 9 0 2.410656 9.471210 -0.001262 4 8 0 1.072973 8.393583 4.469788 5 7 0 1.117548 11.168664 5.085044 6 7 0 2.150440 10.905448 5.917300 7 7 0 2.702066 12.547908 4.464167 8 7 0 -0.511186 7.358213 6.486005 9 7 0 3.789598 4.282726 11.979344 10 6 0 3.071507 11.757073 5.506365 11 6 0 1.466665 12.143157 4.227412 12 6 0 -0.105003 10.395910 5.144842 13 6 0 -0.064654 9.168948 4.192745 14 6 0 -1.365124 8.318991 4.371653 15 6 0 -1.373243 7.103708 3.433131 16 6 0 -1.499123 7.858969 5.799891 17 6 0 -2.209179 7.235638 8.040165 18 6 0 -0.890795 7.007295 7.765130 19 6 0 2.997890 4.745091 11.268976 20 6 0 0.109873 6.429487 8.681382 21 6 0 -0.108308 6.399054 10.064164 22 6 0 0.832877 5.844369 10.916445 23 6 0 2.017661 5.316981 10.389949 24 6 0 2.251526 5.349759 9.010911 25 6 0 1.300904 5.903267 8.167526 26 6 0 0.061708 9.652641 2.750728 27 6 0 1.187197 9.326285 1.996232 28 6 0 1.312100 9.800869 0.700744 29 6 0 0.351374 10.601344 0.105454 30 6 0 -0.777129 10.933124 0.846804 31 6 0 -0.900392 10.457867 2.141105 32 1 0 4.041851 11.814072 5.978968 33 1 0 0.798861 12.522192 3.467273 34 1 0 0.906306 7.948043 5.319922 35 1 0 -2.219947 8.956320 4.135330 36 1 0 -2.757661 7.021968 8.945384 37 1 0 -1.011548 6.826221 10.485627 38 1 0 0.658285 5.826261 11.986004 39 1 0 3.170397 4.941403 8.606017 40 1 0 1.475853 5.925026 7.098395 41 1 0 1.960869 8.706607 2.429086 42 1 0 0.483686 10.955195 -0.909692 43 1 0 -1.560757 11.556275 0.432863 44 1 0 -0.945952 11.045306 4.899810 45 1 0 -0.211077 10.061050 6.177037 46 1 0 -0.493670 6.482367 3.614221 47 1 0 -2.269504 6.501833 3.599621 48 1 0 -1.364694 7.426069 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903351 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649578 4.244080 4.789672 0.000000 5 N 5.471304 3.867409 5.515794 2.842816 0.000000 6 N 5.991628 5.176770 6.095419 3.092845 1.352331 7 N 7.660116 5.277502 5.430567 4.462330 2.190548 8 N 2.553209 5.243422 7.422031 2.765264 4.374357 9 N 9.348974 12.643183 13.128471 8.981794 10.103829 10 C 7.267282 5.816263 5.999654 4.047430 2.083673 11 C 6.607545 3.972858 5.090394 3.777969 1.344267 12 C 4.096368 3.021104 5.802240 2.419223 1.447534 13 C 4.035566 2.884136 4.879367 1.404329 2.488506 14 C 2.848836 2.997880 5.891222 2.441211 3.846196 15 C 3.717752 3.809337 5.631875 2.953373 5.045465 16 C 1.733372 4.214874 7.179072 2.944600 4.279258 17 C 1.718069 6.317903 9.539665 4.986076 5.938733 18 C 2.539663 6.326328 8.791319 4.078904 5.341656 19 C 8.191769 11.531980 12.235166 7.952719 9.112572 20 C 3.986148 7.606789 9.483352 4.745814 6.033974 21 C 4.704415 8.679442 10.821096 6.055627 7.003109 22 C 6.078721 9.901803 11.612049 6.936536 7.901544 23 C 6.760750 10.171909 11.197737 6.738413 7.949491 24 C 6.292542 9.279715 9.911152 5.592464 7.110414 25 C 4.975521 7.966987 8.982809 4.463955 6.104074 26 C 5.264973 2.373993 3.622695 2.358612 2.976937 27 C 6.429322 3.622535 2.346878 2.646027 3.597217 28 C 7.599618 4.074953 1.344735 4.030301 4.596825 29 C 7.843139 3.614801 2.351432 4.943918 5.070029 30 C 6.923251 2.342293 3.608099 4.795640 4.648436 31 C 5.599397 1.354713 4.065252 3.684862 3.639243 32 H 8.067283 6.891099 6.626684 4.774055 3.125252 33 H 6.766856 3.347155 4.892556 4.257415 2.133257 34 H 4.128507 4.781981 5.735687 0.974172 3.236076 35 H 2.848597 2.275298 6.230489 3.357359 4.115251 36 H 2.454011 7.228607 10.618510 6.048640 6.864004 37 H 4.432427 8.683282 11.343821 6.556841 7.249562 38 H 6.777509 10.756104 12.651126 7.953403 8.739304 39 H 7.115035 9.725067 9.756106 5.781446 7.442460 40 H 4.914905 7.361426 7.990895 3.628452 5.628295 41 H 6.571787 4.511270 2.587183 2.247400 3.718471 42 H 8.877324 4.500974 2.596280 5.987314 6.031933 43 H 7.362412 2.555054 4.506449 5.765060 5.382039 44 H 4.131466 2.333038 6.145331 3.360448 2.075466 45 H 3.541313 3.867497 6.737415 2.709968 2.045605 46 H 4.208567 4.652427 5.517246 2.615170 5.169209 47 H 3.467433 4.385062 6.609648 3.938028 5.954654 48 H 4.613159 3.475259 4.914448 3.347496 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471080 6.430066 0.000000 9 N 9.126646 11.223807 7.624443 0.000000 10 C 1.320036 1.359442 5.757200 9.913675 0.000000 11 C 2.203450 1.321398 5.648790 11.281615 2.088133 12 C 2.437897 3.601951 3.345341 9.962397 3.474720 13 C 3.300934 4.375590 2.955874 9.968026 4.273113 14 C 4.630116 5.868077 2.474427 10.036909 5.726401 15 C 5.748101 6.878263 3.182445 10.375482 6.760762 16 C 4.755432 6.435860 1.302893 8.885140 6.014319 17 C 6.081147 8.070211 2.305129 7.760293 7.399268 18 C 5.278180 7.382641 1.379640 6.862139 6.585001 19 C 8.204182 10.357455 6.482193 1.159830 9.076397 20 C 5.642542 7.870161 2.463315 5.387533 6.872784 21 C 6.527328 8.778757 3.726327 4.831193 7.719658 22 C 7.234774 9.490163 4.871040 3.508658 8.321087 23 C 7.159132 9.373878 5.079613 2.595307 8.150752 24 C 6.359743 8.525797 4.247543 3.509390 7.349005 25 C 5.550409 7.734945 2.868458 4.832153 6.669621 26 C 3.994935 4.276673 4.420962 11.309310 4.591411 27 C 4.335478 4.331789 5.188051 11.483575 4.666946 28 C 5.397719 4.862261 6.539127 12.798230 5.478708 29 C 6.091525 5.321019 7.209254 13.882924 6.156677 30 C 5.855028 5.272347 6.682163 13.748317 6.099377 31 C 4.875198 4.768919 5.351401 12.526744 5.365528 32 H 2.099246 2.151316 6.390767 9.632721 1.080819 33 H 3.231603 2.148639 6.123369 12.218374 3.147733 34 H 3.263584 5.011570 1.927935 8.129934 4.385381 35 H 5.106349 6.101955 3.316547 10.930950 6.141941 36 H 6.952709 8.968051 3.347873 7.718481 8.259980 37 H 6.892595 9.098714 4.065753 5.634853 8.110344 38 H 8.053188 10.292502 5.827909 3.491084 9.109549 39 H 6.621129 8.673706 4.887686 3.492363 7.488055 40 H 5.162815 7.232242 2.525345 5.645727 6.252475 41 H 4.127769 4.409821 4.938402 10.682808 4.473086 42 H 7.027686 6.027961 8.283984 14.885501 6.964597 43 H 6.653992 5.950329 7.440823 14.657832 6.873035 44 H 3.262283 3.969337 4.037288 10.875556 4.124863 45 H 2.521355 4.195806 2.736943 9.113791 3.755216 46 H 5.644390 6.908395 3.002425 9.651948 6.641778 47 H 6.655777 7.875212 3.486586 10.576243 7.731727 48 H 6.075140 6.861184 4.184985 11.331887 6.939168 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345454 1.553561 0.000000 14 C 4.760681 2.549376 1.563859 0.000000 15 C 5.838836 3.921349 2.560202 1.535513 0.000000 16 C 5.442689 2.967951 2.521242 1.506466 2.487533 17 C 7.220295 4.774702 4.810334 3.917150 4.684117 18 C 6.667094 4.355008 4.256428 3.668954 4.359847 19 C 10.327616 8.891834 8.889472 8.909641 9.277410 20 C 7.370532 5.318439 5.261460 4.931490 5.495301 21 C 8.339240 6.338344 6.492132 6.137624 6.787282 22 C 9.209755 7.409963 7.554239 7.334117 7.902714 23 C 9.212878 7.603444 7.588084 7.528292 7.942791 24 C 8.345546 6.779629 6.570055 6.589326 6.879457 25 C 7.381612 5.594375 5.322434 5.229921 5.568358 26 C 3.218256 2.512373 1.526218 2.538084 3.003635 27 C 3.604308 3.567579 2.533092 3.629271 3.682442 28 C 4.236460 4.702367 3.806422 4.779023 4.685263 29 C 4.540000 5.064179 4.350953 5.133805 5.126520 30 C 4.234065 4.383318 3.849060 4.427639 4.659278 31 C 3.577127 3.107879 2.563006 3.125078 3.625370 32 H 3.131745 4.461317 5.201024 6.635844 7.615251 33 H 1.080482 2.855220 3.537826 4.813277 5.837737 34 H 4.371106 2.654327 1.924552 2.489218 3.077210 35 H 4.873963 2.750367 2.166517 1.092136 2.154568 36 H 8.144370 5.732731 5.869360 4.953832 5.684033 37 H 8.577680 6.487564 6.781248 6.303495 7.067214 38 H 10.037549 8.262312 8.510645 8.263548 8.883164 39 H 8.598845 7.242902 6.914814 7.064622 7.216576 40 H 6.848926 5.128770 4.619415 4.608398 4.789655 41 H 3.909999 3.807479 2.725252 3.871181 3.833236 42 H 5.363520 6.108743 5.433804 6.185490 6.094445 43 H 4.889613 5.066400 4.698337 5.102190 5.372348 44 H 2.734614 1.090390 2.190284 2.808460 4.227282 45 H 3.309233 1.090326 2.180527 2.761523 4.198276 46 H 6.021915 4.220152 2.781449 2.169405 1.092019 47 H 6.795411 4.715570 3.510934 2.171635 1.092362 48 H 5.800455 4.242459 2.824761 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735001 6.613744 5.702312 0.000000 20 C 3.596564 2.537526 1.474691 4.227703 0.000000 21 C 4.716963 3.034815 2.503557 3.719627 1.400220 22 C 5.972936 4.411658 3.775477 2.453562 2.420869 23 C 6.316494 5.202779 4.266843 1.435477 2.792226 24 C 5.538425 4.939310 3.764781 2.453882 2.420967 25 C 4.155793 3.756610 2.486834 3.720231 1.399825 26 C 3.866633 6.243155 5.748856 10.259910 6.750088 27 C 4.882331 7.241223 6.555604 10.499986 7.365004 28 C 6.138017 8.535041 7.909637 11.835974 8.746550 29 C 6.585711 8.991333 8.551656 12.881147 9.539877 30 C 5.874077 8.213807 7.955394 12.695045 9.080205 31 C 4.527634 6.847963 6.598196 11.452093 7.747496 32 H 6.810088 8.017853 7.115228 8.890699 7.194250 33 H 5.698025 7.609685 7.193094 11.233236 8.048769 34 H 2.454464 4.196843 3.177046 7.072826 3.773556 35 H 2.120031 4.267153 4.329064 9.790259 5.699081 36 H 3.489787 1.079772 2.208711 6.611324 2.939980 37 H 4.822905 2.753584 2.729188 4.584794 2.161084 38 H 6.859614 5.077237 4.648684 2.675222 3.403699 39 H 6.179883 5.875673 4.633387 2.675751 3.403950 40 H 3.778456 4.022946 2.686422 4.593755 2.150867 41 H 4.904321 7.144037 6.284347 9.742313 6.906711 42 H 7.650926 10.059154 9.629520 13.899876 10.611808 43 H 6.517581 8.772651 8.654721 13.586567 9.854593 44 H 3.356916 5.096189 4.951629 9.788405 6.059771 45 H 2.578849 3.930218 3.508486 8.030238 4.423008 46 H 2.771845 4.806181 4.202774 8.590948 5.103252 47 H 2.697498 4.501171 4.416764 9.468399 5.611681 48 H 3.440344 5.716553 5.412663 10.250080 6.538714 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789118 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407620 1.386129 0.000000 26 C 8.006315 9.043040 8.998966 7.905693 6.703365 27 C 8.679777 9.582248 9.339093 8.133344 7.057963 28 C 10.062978 10.965587 10.699708 9.473847 8.422841 29 C 10.818801 11.821091 11.682116 10.511750 9.379261 30 C 10.293922 11.396720 11.420312 10.344050 9.121987 31 C 8.937350 10.064551 10.148259 9.122587 7.868153 32 H 7.952048 8.385317 8.109641 7.361065 6.873150 33 H 9.046256 10.004232 10.065981 9.180738 8.133547 34 H 5.092803 5.979290 5.819173 4.710000 3.527842 35 H 6.793357 8.061482 8.385843 7.534763 6.162477 36 H 2.942577 4.261899 5.272328 5.281338 4.281180 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146911 1.083867 2.157467 3.408321 3.872940 39 H 3.873092 3.408433 2.156912 1.083981 2.147664 40 H 3.395593 3.872651 3.390811 2.142503 1.083569 41 H 8.240189 9.027737 8.652637 7.394142 6.420589 42 H 11.896823 12.887979 12.721023 11.531026 10.420447 43 H 11.021274 12.176241 12.283217 11.253322 9.998530 44 H 6.997132 8.149471 8.469848 7.717790 6.493604 45 H 5.341398 6.429015 6.724737 6.024244 4.851318 46 H 6.461982 7.449111 7.319522 6.159803 4.928331 47 H 6.817012 7.974519 8.117402 7.144862 5.828538 48 H 7.844304 8.946463 8.938406 7.825002 6.542893 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380801 1.390395 0.000000 31 C 1.394872 2.378970 2.720554 2.394031 1.384297 32 H 5.561910 5.495482 6.274087 7.041910 7.094910 33 H 3.048139 3.539575 3.914421 3.897657 3.446120 34 H 3.196835 3.609067 4.993439 5.876958 5.635019 35 H 2.758249 4.039956 4.998500 5.055463 4.099254 36 H 7.296783 8.316399 9.605172 10.031072 9.209053 37 H 8.304769 9.118915 10.487697 11.129110 10.479909 38 H 10.014360 10.598371 11.982574 12.807931 12.337838 39 H 8.132903 8.176156 9.463668 10.594404 10.568305 40 H 5.898909 6.138726 7.481906 8.487263 8.321019 41 H 2.145984 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751989 3.992007 4.927431 4.986583 4.058071 45 H 3.461329 4.469248 5.690127 6.121470 5.430683 46 H 3.332372 3.678460 4.770912 5.476451 5.248636 47 H 4.010331 4.743117 5.667011 5.990342 5.426004 48 H 2.668839 3.205878 3.956884 4.271336 3.876171 31 32 33 34 35 31 C 0.000000 32 H 6.402675 0.000000 33 H 2.984563 4.162575 0.000000 34 H 4.434890 5.021171 4.936263 0.000000 35 H 2.823615 7.125718 4.719634 3.491896 0.000000 36 H 7.845576 8.831605 8.538795 5.237007 5.212243 37 H 9.101222 8.409843 9.218403 5.623269 6.806160 38 H 10.991054 9.131642 10.836237 7.000009 8.928301 39 H 9.423258 7.409075 9.460403 4.996440 8.072323 40 H 7.125161 6.520608 7.560818 2.753171 5.623827 41 H 3.366996 5.156402 4.121502 3.169299 4.522483 42 H 3.386795 7.800759 4.659682 6.930344 6.062787 43 H 2.135573 7.887646 3.963387 6.556606 4.571932 44 H 2.820923 5.160791 2.697727 3.633234 2.563465 45 H 4.113558 4.604314 3.797370 2.539289 3.069944 46 H 4.259119 7.388508 6.178326 2.649067 3.061377 47 H 4.433051 8.585707 6.758483 3.890594 2.512756 48 H 3.077189 7.833854 5.640296 3.743932 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726919 2.457518 0.000000 39 H 6.291723 4.957230 4.303253 0.000000 40 H 4.747345 4.297983 4.956500 2.472229 0.000000 41 H 8.219774 8.790845 10.066171 7.334453 5.456637 42 H 11.095006 12.212184 13.879317 11.572935 9.508757 43 H 9.718824 11.123537 13.085575 11.529995 9.239117 44 H 5.986335 7.000452 8.945734 8.242447 6.075869 45 H 4.835789 5.446909 7.241086 6.598870 4.560847 46 H 5.817055 6.899468 8.476098 6.381065 4.040931 47 H 5.393146 7.007479 8.908410 7.555890 5.157696 48 H 6.714369 8.125955 9.936999 8.086111 5.700451 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474773 5.983502 4.537916 0.000000 45 H 4.538612 7.176623 6.087107 1.772036 0.000000 46 H 3.518033 6.436397 6.083112 4.762111 4.410766 47 H 4.911949 6.909876 6.006501 4.907690 4.852651 48 H 3.563806 5.172637 4.574453 4.424440 4.755953 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319502 0.0729768 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 3126.4910754042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4486197195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000014 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3675 3562. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3043 2473. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000001979 0.000001052 2 9 0.000000266 0.000002051 0.000001107 3 9 -0.000001738 -0.000000428 -0.000000574 4 8 -0.000000803 -0.000000009 -0.000000379 5 7 0.000001248 -0.000000339 -0.000000443 6 7 0.000002422 -0.000001184 0.000000485 7 7 0.000000810 -0.000001853 -0.000000399 8 7 -0.000000476 0.000000740 0.000000126 9 7 -0.000000443 -0.000002849 -0.000002258 10 6 0.000002261 -0.000001561 -0.000000406 11 6 0.000002723 0.000000468 -0.000000499 12 6 0.000000522 -0.000000074 0.000000640 13 6 0.000000065 0.000000304 0.000000109 14 6 -0.000000535 0.000001262 0.000000895 15 6 -0.000001801 0.000001364 0.000000443 16 6 -0.000000644 0.000000765 0.000000906 17 6 0.000000340 0.000001290 0.000000889 18 6 0.000000095 -0.000000010 -0.000000302 19 6 0.000000934 -0.000003205 -0.000000646 20 6 -0.000000164 -0.000000288 -0.000000314 21 6 0.000000322 -0.000000362 -0.000000464 22 6 -0.000000005 -0.000001031 -0.000000472 23 6 -0.000000267 -0.000001610 -0.000001253 24 6 -0.000000699 -0.000001762 -0.000001540 25 6 -0.000000755 -0.000000892 -0.000001037 26 6 0.000000010 0.000000237 0.000000078 27 6 -0.000000676 -0.000000097 -0.000000349 28 6 -0.000000792 0.000000185 -0.000000087 29 6 -0.000000805 0.000000739 0.000000137 30 6 -0.000000282 0.000001403 0.000000894 31 6 -0.000000525 0.000001874 0.000000221 32 1 0.000002327 -0.000002413 -0.000000953 33 1 0.000001887 -0.000000070 0.000000876 34 1 -0.000000057 -0.000000449 -0.000000067 35 1 -0.000000266 0.000001586 0.000001168 36 1 0.000000421 0.000001449 0.000001064 37 1 0.000001008 0.000000052 0.000000175 38 1 0.000001045 -0.000001193 -0.000000487 39 1 -0.000000925 -0.000002163 -0.000001496 40 1 -0.000001053 -0.000000913 -0.000000631 41 1 -0.000001057 -0.000000510 -0.000000470 42 1 -0.000000989 0.000000778 0.000000381 43 1 -0.000000083 0.000001858 0.000001221 44 1 0.000001552 0.000000514 0.000000840 45 1 0.000001325 0.000000416 0.000000596 46 1 -0.000001852 0.000000675 -0.000000048 47 1 -0.000002007 0.000001764 0.000000605 48 1 -0.000001833 0.000001512 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003205 RMS 0.000001106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001125 RMS 0.000000230 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= -2.77D-10 DEPred=-4.30D-10 R= 6.45D-01 Trust test= 6.45D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00006 0.00272 0.00351 0.00612 Eigenvalues --- 0.00851 0.00895 0.01085 0.01231 0.01396 Eigenvalues --- 0.01667 0.01827 0.01877 0.02016 0.02062 Eigenvalues --- 0.02109 0.02133 0.02153 0.02163 0.02191 Eigenvalues --- 0.02203 0.02210 0.02221 0.02246 0.02262 Eigenvalues --- 0.02281 0.02329 0.02419 0.02448 0.02512 Eigenvalues --- 0.02712 0.03189 0.03858 0.04301 0.04648 Eigenvalues --- 0.04776 0.05337 0.05387 0.05487 0.05619 Eigenvalues --- 0.05734 0.06003 0.06544 0.06853 0.07331 Eigenvalues --- 0.07706 0.08347 0.08796 0.08836 0.11343 Eigenvalues --- 0.13049 0.14327 0.14878 0.14918 0.15469 Eigenvalues --- 0.15676 0.15857 0.15901 0.15952 0.15979 Eigenvalues --- 0.15998 0.16037 0.16084 0.16505 0.18059 Eigenvalues --- 0.18744 0.19299 0.20802 0.21595 0.21775 Eigenvalues --- 0.22102 0.22498 0.22762 0.23000 0.23286 Eigenvalues --- 0.23464 0.23989 0.24208 0.24726 0.24848 Eigenvalues --- 0.25009 0.25489 0.26080 0.26370 0.27568 Eigenvalues --- 0.28080 0.29012 0.29689 0.30312 0.31265 Eigenvalues --- 0.32248 0.32426 0.33744 0.34280 0.34397 Eigenvalues --- 0.34525 0.34611 0.34943 0.35123 0.35405 Eigenvalues --- 0.35485 0.35516 0.35566 0.35584 0.35649 Eigenvalues --- 0.35772 0.35790 0.35991 0.36651 0.37115 Eigenvalues --- 0.38041 0.40103 0.40474 0.41845 0.42221 Eigenvalues --- 0.42939 0.43830 0.44220 0.45245 0.45873 Eigenvalues --- 0.46132 0.47004 0.47156 0.47357 0.47722 Eigenvalues --- 0.48561 0.49701 0.49933 0.50012 0.52300 Eigenvalues --- 0.53140 0.53751 0.55158 0.57035 0.59551 Eigenvalues --- 0.63247 0.67256 1.27800 Eigenvalue 1 is 1.21D-06 Eigenvector: D76 D27 D69 D42 D39 1 0.20052 0.19559 0.19347 0.19060 0.18456 D44 D34 D45 D41 D37 1 0.18278 0.18197 0.18076 0.17674 0.17456 Eigenvalue 2 is 6.10D-05 Eigenvector: D65 D63 D67 D49 D53 1 -0.33276 -0.32149 -0.31177 -0.18883 -0.16976 D48 D27 D2 D52 D74 1 -0.16915 -0.15786 0.15109 -0.15008 0.14734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-2.80514797D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.02833 -0.00736 0.91148 0.12016 0.00405 Iteration 1 RMS(Cart)= 0.00044315 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00003 0.00003 3.27563 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00001 0.00001 2.54119 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00002 0.00002 1.84094 R7 2.55553 0.00000 0.00000 0.00009 0.00010 2.55563 R8 2.54030 0.00000 0.00000 0.00006 0.00006 2.54036 R9 2.73544 0.00000 0.00000 0.00004 0.00004 2.73548 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 -0.00003 -0.00003 2.56894 R12 2.49708 0.00000 0.00000 -0.00005 -0.00006 2.49702 R13 2.46211 0.00000 0.00000 -0.00002 -0.00002 2.46209 R14 2.60714 0.00000 0.00000 0.00003 0.00003 2.60717 R15 2.19176 0.00000 0.00000 0.00001 0.00001 2.19177 R16 2.04245 0.00000 0.00000 -0.00002 -0.00002 2.04243 R17 2.04181 0.00000 0.00000 -0.00002 -0.00002 2.04180 R18 2.93580 0.00000 0.00000 -0.00002 -0.00002 2.93579 R19 2.06054 0.00000 0.00000 0.00001 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00001 0.00001 2.06043 R21 2.95527 0.00000 0.00000 -0.00008 -0.00007 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 -0.00008 -0.00007 2.90163 R24 2.84681 0.00000 0.00000 0.00002 0.00002 2.84683 R25 2.06384 0.00000 0.00000 -0.00003 -0.00003 2.06381 R26 2.06362 0.00000 0.00000 0.00001 0.00001 2.06363 R27 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06425 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00002 0.00002 2.04049 R31 2.78676 0.00000 0.00000 -0.00003 -0.00003 2.78673 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64602 R34 2.64529 0.00000 0.00000 -0.00003 -0.00003 2.64526 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00001 0.00001 2.64499 R38 2.04821 0.00000 0.00000 -0.00001 -0.00001 2.04820 R39 2.64394 0.00000 0.00000 0.00001 0.00001 2.64395 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00002 0.00002 2.61790 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61720 0.00000 0.00000 -0.00003 -0.00002 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 -0.00002 -0.00002 2.61592 R51 2.04731 0.00000 0.00000 -0.00001 -0.00001 2.04731 A1 1.56328 0.00000 0.00000 0.00004 0.00003 1.56331 A2 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0.00000 0.00000 -0.00001 -0.00001 0.00074 D123 -0.00872 0.00000 0.00000 -0.00009 -0.00010 -0.00882 D124 -3.13977 0.00000 -0.00001 0.00005 0.00004 -3.13973 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002308 0.000006 NO RMS Displacement 0.000443 0.000004 NO Predicted change in Energy=-2.526826D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992618 7.927994 6.676989 2 9 0 -2.008222 10.811595 2.835669 3 9 0 2.411090 9.471366 -0.000968 4 8 0 1.073062 8.393574 4.469884 5 7 0 1.117445 11.168992 5.084850 6 7 0 2.150555 10.906088 5.917016 7 7 0 2.701520 12.548566 4.463593 8 7 0 -0.511158 7.358118 6.486081 9 7 0 3.789399 4.281831 11.979029 10 6 0 3.071258 11.758007 5.505874 11 6 0 1.466186 12.143555 4.227092 12 6 0 -0.104947 10.395964 5.144876 13 6 0 -0.064551 9.168961 4.192849 14 6 0 -1.365004 8.319051 4.371765 15 6 0 -1.373086 7.103764 3.433313 16 6 0 -1.499030 7.859042 5.800016 17 6 0 -2.209021 7.236234 8.040517 18 6 0 -0.890763 7.007414 7.765281 19 6 0 2.997664 4.744341 11.268779 20 6 0 0.109815 6.429359 8.681446 21 6 0 -0.108317 6.398909 10.064231 22 6 0 0.832768 5.843938 10.916444 23 6 0 2.017457 5.316425 10.389844 24 6 0 2.251299 5.349293 9.010798 25 6 0 1.300716 5.902980 8.167490 26 6 0 0.061855 9.652561 2.750803 27 6 0 1.187463 9.326345 1.996421 28 6 0 1.312364 9.800820 0.700882 29 6 0 0.351516 10.601017 0.105444 30 6 0 -0.777106 10.932650 0.846683 31 6 0 -0.900364 10.457528 2.141022 32 1 0 4.041630 11.815293 5.978361 33 1 0 0.798147 12.522403 3.467079 34 1 0 0.906245 7.947875 5.319918 35 1 0 -2.219782 8.956389 4.135370 36 1 0 -2.757418 7.022856 8.945867 37 1 0 -1.011468 6.826235 10.485729 38 1 0 0.658237 5.825784 11.986005 39 1 0 3.170122 4.940874 8.605868 40 1 0 1.475625 5.924835 7.098352 41 1 0 1.961233 8.706881 2.429418 42 1 0 0.483839 10.954787 -0.909727 43 1 0 -1.560820 11.555629 0.432653 44 1 0 -0.946063 11.045190 4.899955 45 1 0 -0.210805 10.061177 6.177123 46 1 0 -0.493496 6.482456 3.614453 47 1 0 -2.269346 6.501896 3.599781 48 1 0 -1.364486 7.426162 2.389739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903053 0.000000 3 F 8.727953 5.419690 0.000000 4 O 4.649498 4.244030 4.789621 0.000000 5 N 5.470977 3.867344 5.515523 2.843079 0.000000 6 N 5.991563 5.176780 6.094984 3.093203 1.352381 7 N 7.659766 5.277203 5.430084 4.462720 2.190543 8 N 2.553203 5.243397 7.422072 2.765317 4.374764 9 N 9.348898 12.643230 13.128265 8.981770 10.104555 10 C 7.267125 5.816082 5.999155 4.047897 2.083647 11 C 6.607109 3.972618 5.090180 3.778340 1.344300 12 C 4.095960 3.021199 5.802158 2.419274 1.447555 13 C 4.035409 2.884101 4.879380 1.404328 2.488555 14 C 2.848879 2.997681 5.891308 2.441177 3.846194 15 C 3.718020 3.809013 5.632034 2.953258 5.045434 16 C 1.733390 4.214760 7.179139 2.944594 4.279390 17 C 1.718070 6.317750 9.539744 4.986073 5.938681 18 C 2.539614 6.326261 8.791354 4.078933 5.341942 19 C 8.191682 11.532034 12.235033 7.952734 9.113306 20 C 3.986081 7.606785 9.483353 4.745866 6.034480 21 C 4.704328 8.679490 10.821073 6.055664 7.003601 22 C 6.078638 9.901907 11.612029 6.936608 7.902198 23 C 6.760653 10.171949 11.197654 6.738447 7.950190 24 C 6.292458 9.279681 9.911052 5.592477 7.111090 25 C 4.975438 7.966924 8.982762 4.463987 6.104682 26 C 5.264872 2.373981 3.622703 2.358564 2.976846 27 C 6.429321 3.622528 2.346882 2.645971 3.597033 28 C 7.599618 4.074957 1.344742 4.030258 4.596637 29 C 7.843053 3.614808 2.351442 4.943861 5.069884 30 C 6.923071 2.342299 3.608110 4.795582 4.648359 31 C 5.599202 1.354714 4.065263 3.684822 3.639212 32 H 8.067206 6.890909 6.626087 4.774521 3.125207 33 H 6.766241 3.346827 4.892623 4.257748 2.133273 34 H 4.128337 4.781893 5.735626 0.974184 3.236581 35 H 2.848631 2.275032 6.230527 3.357303 4.115120 36 H 2.454058 7.228440 10.618593 6.048626 6.863851 37 H 4.432304 8.683318 11.343783 6.556844 7.249917 38 H 6.777439 10.756252 12.651098 7.953472 8.739948 39 H 7.114971 9.725009 9.755978 5.781450 7.443151 40 H 4.914812 7.361255 7.990827 3.628440 5.628825 41 H 6.571846 4.511257 2.587197 2.247333 3.718237 42 H 8.877245 4.500985 2.596281 5.987253 6.031773 43 H 7.362168 2.555043 4.506467 5.764994 5.381963 44 H 4.130756 2.333244 6.145441 3.360490 2.075470 45 H 3.541019 3.867706 6.737285 2.709959 2.045620 46 H 4.208838 4.652133 5.517379 2.615002 5.169218 47 H 3.467865 4.384695 6.609812 3.937921 5.954626 48 H 4.613367 3.474824 4.914602 3.347317 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261357 0.000000 8 N 4.471761 6.430592 0.000000 9 N 9.127683 11.225158 7.624357 0.000000 10 C 1.320037 1.359427 5.757911 9.915174 0.000000 11 C 2.203526 1.321368 5.649189 11.282578 2.088106 12 C 2.437973 3.601957 3.345497 9.962641 3.474731 13 C 3.301069 4.375635 2.955930 9.968028 4.273230 14 C 4.630304 5.868036 2.474425 10.036807 5.726521 15 C 5.748260 6.878209 3.182296 10.375155 6.760894 16 C 4.755801 6.436014 1.302881 8.885051 6.014647 17 C 6.081364 8.070233 2.305182 7.760246 7.399472 18 C 5.278765 7.383089 1.379654 6.862099 6.585641 19 C 8.205248 10.358774 6.482119 1.159834 9.077885 20 C 5.643386 7.870954 2.463297 5.387511 6.873783 21 C 6.528136 8.779557 3.726328 4.831218 7.720638 22 C 7.235759 9.491236 4.871036 3.508695 8.322338 23 C 7.160184 9.375087 5.079545 2.595318 8.152156 24 C 6.360787 8.526975 4.247440 3.509362 7.350404 25 C 5.551391 7.735950 2.868353 4.832132 6.670859 26 C 3.994859 4.276485 4.420986 11.309265 4.591277 27 C 4.335227 4.331513 5.188090 11.483452 4.666682 28 C 5.397429 4.861878 6.539156 12.798108 5.478343 29 C 6.091303 5.320613 7.209239 13.882837 6.156319 30 C 5.854928 5.272007 6.682127 13.748291 6.099114 31 C 4.875186 4.768684 5.351389 12.526752 5.365376 32 H 2.099186 2.151304 6.391562 9.634557 1.080808 33 H 3.231667 2.148616 6.123601 12.219162 3.147701 34 H 3.264331 5.012251 1.927896 8.129958 4.386225 35 H 5.106411 6.101695 3.316581 10.930908 6.141861 36 H 6.952814 8.967957 3.347929 7.718426 8.260065 37 H 6.893237 9.099311 4.065758 5.634915 8.111102 38 H 8.054138 10.293566 5.827924 3.491134 9.110765 39 H 6.622176 8.674964 4.887575 3.492285 7.489528 40 H 5.163716 7.233159 2.525170 5.645709 6.253633 41 H 4.127431 4.409584 4.938460 10.682618 4.472819 42 H 7.027426 6.027503 8.283962 14.885399 6.964182 43 H 6.653904 5.949953 7.440758 14.657824 6.872749 44 H 3.262331 3.969308 4.037256 10.875703 4.124817 45 H 2.521418 4.195822 2.737188 9.113978 3.755229 46 H 5.644583 6.908462 3.002223 9.651532 6.642016 47 H 6.655975 7.875144 3.486412 10.575863 7.731879 48 H 6.075120 6.860925 4.184831 11.331542 6.939093 11 12 13 14 15 11 C 0.000000 12 C 2.522868 0.000000 13 C 3.345526 1.553552 0.000000 14 C 4.760609 2.549316 1.563820 0.000000 15 C 5.838754 3.921251 2.560117 1.535474 0.000000 16 C 5.442762 2.967937 2.521230 1.506477 2.487487 17 C 7.220191 4.774490 4.810273 3.917218 4.684300 18 C 6.667379 4.355032 4.256428 3.668957 4.359801 19 C 10.328560 8.892088 8.889500 8.909558 9.277115 20 C 7.371096 5.318591 5.261495 4.931468 5.495155 21 C 8.339797 6.338495 6.492166 6.137620 6.787160 22 C 9.210528 7.410212 7.554316 7.334113 7.902544 23 C 9.213746 7.603684 7.588118 7.528219 7.942525 24 C 8.346391 6.779833 6.570058 6.589214 6.879149 25 C 7.382337 5.594550 5.322439 5.229817 5.568082 26 C 3.218172 2.512381 1.526219 2.538049 3.003538 27 C 3.604199 3.567517 2.533102 3.629323 3.682518 28 C 4.236299 4.702345 3.806439 4.779050 4.685289 29 C 4.539812 5.064215 4.350951 5.133741 5.126377 30 C 4.233890 4.383411 3.849047 4.427496 4.658992 31 C 3.577001 3.107993 2.563003 3.124930 3.625081 32 H 3.131710 4.461310 5.201139 6.636004 7.615440 33 H 1.080473 2.855227 3.537875 4.813091 5.837554 34 H 4.371675 2.654485 1.924521 2.489044 3.076874 35 H 4.873685 2.750274 2.166451 1.092121 2.154530 36 H 8.144153 5.732451 5.869282 4.953922 5.684292 37 H 8.578065 6.487638 6.781249 6.303494 7.067132 38 H 10.038314 8.262569 8.510731 8.263567 8.883021 39 H 8.599749 7.243103 6.914807 7.064494 7.216243 40 H 6.849577 5.128867 4.619355 4.608223 4.789315 41 H 3.909915 3.807337 2.725254 3.871301 3.833468 42 H 5.363309 6.108778 5.433801 6.185425 6.094304 43 H 4.889396 5.066502 4.698306 5.101998 5.371993 44 H 2.734611 1.090393 2.190273 2.808261 4.227083 45 H 3.309263 1.090331 2.180546 2.761611 4.198295 46 H 6.021937 4.220037 2.781339 2.169361 1.092023 47 H 6.795296 4.715476 3.510853 2.171600 1.092354 48 H 5.800205 4.242281 2.824604 2.173862 1.092273 16 17 18 19 20 16 C 0.000000 17 C 2.431423 0.000000 18 C 2.226550 1.365985 0.000000 19 C 7.734920 6.613681 5.702268 0.000000 20 C 3.596528 2.537486 1.474674 4.227676 0.000000 21 C 4.716948 3.034714 2.503532 3.719630 1.400215 22 C 5.972919 4.411567 3.775456 2.453575 2.420866 23 C 6.316415 5.202703 4.266793 1.435483 2.792194 24 C 5.538315 4.939276 3.764736 2.453875 2.420944 25 C 4.155681 3.756586 2.486791 3.720224 1.399811 26 C 3.866623 6.243123 5.748850 10.259898 6.750101 27 C 4.882372 7.241254 6.555624 10.499915 7.365013 28 C 6.138046 8.535074 7.909653 11.835906 8.746559 29 C 6.585674 8.991301 8.551628 12.881102 9.539862 30 C 5.873989 8.213715 7.955337 12.695044 9.080186 31 C 4.527557 6.847873 6.598156 11.452121 7.747500 32 H 6.810480 8.018160 7.115988 8.892511 7.195424 33 H 5.697943 7.609400 7.193195 11.233995 8.049137 34 H 2.454329 4.196781 3.177027 7.072878 3.773601 35 H 2.120071 4.267226 4.329093 9.790230 5.699097 36 H 3.489860 1.079782 2.208715 6.611242 2.939928 37 H 4.822894 2.753415 2.729145 4.584821 2.161069 38 H 6.859621 5.077146 4.648674 2.675229 3.403701 39 H 6.179764 5.875668 4.633353 2.675717 3.403936 40 H 3.778280 4.022941 2.686366 4.593760 2.150853 41 H 4.904404 7.144105 6.284385 9.742187 6.906715 42 H 7.650886 10.059125 9.629488 13.899819 10.611786 43 H 6.517451 8.772510 8.654633 13.586576 9.854555 44 H 3.356698 5.095717 4.951443 9.788544 6.059740 45 H 2.578979 3.930064 3.508569 8.030440 4.423181 46 H 2.771781 4.806375 4.202710 8.590573 5.103060 47 H 2.697456 4.501447 4.416721 9.468048 5.611505 48 H 3.440273 5.716695 5.412597 10.249774 6.538559 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407636 1.399667 0.000000 24 C 2.789122 2.426601 1.399118 0.000000 25 C 2.414321 2.789123 2.407618 1.386127 0.000000 26 C 8.006338 9.043097 8.998967 7.905651 6.703330 27 C 8.679774 9.582264 9.339052 8.133276 7.057928 28 C 10.062984 10.965612 10.699671 9.473775 8.422798 29 C 10.818807 11.821130 11.682087 10.511666 9.379185 30 C 10.293944 11.396788 11.420310 10.343979 9.121904 31 C 8.937392 10.064641 10.148285 9.122548 7.868099 32 H 7.953214 8.386807 8.111334 7.362752 6.874615 33 H 9.046616 10.004805 10.066654 9.181393 8.134076 34 H 5.092851 5.979386 5.819233 4.710031 3.527870 35 H 6.793407 8.061537 8.385820 7.534687 6.162402 36 H 2.942411 4.261743 5.272230 5.281314 4.281173 37 H 1.084412 2.133454 3.385721 3.873297 3.401885 38 H 2.146927 1.083860 2.157465 3.408335 3.872957 39 H 3.873093 3.408447 2.156907 1.083978 2.147673 40 H 3.395594 3.872678 3.390821 2.142515 1.083572 41 H 8.240154 9.027706 8.652556 7.394058 6.420561 42 H 11.896824 12.888012 12.720983 11.530928 10.420360 43 H 11.021290 12.176311 12.283216 11.253241 9.998427 44 H 6.997106 8.149564 8.469952 7.717862 6.493622 45 H 5.341565 6.429254 6.724942 6.024410 4.851480 46 H 6.461809 7.448876 7.319183 6.159424 4.927995 47 H 6.816874 7.974308 8.117080 7.144497 5.828208 48 H 7.844172 8.946287 8.938132 7.824686 6.542614 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405811 1.385334 0.000000 29 C 2.825136 2.428866 1.384951 0.000000 30 C 2.442981 2.785973 2.380794 1.390397 0.000000 31 C 1.394873 2.378971 2.720557 2.394027 1.384285 32 H 5.561757 5.495177 6.273658 7.041488 7.094603 33 H 3.048142 3.539659 3.914496 3.897665 3.446043 34 H 3.196764 3.609002 4.993379 5.876872 5.634926 35 H 2.758179 4.039962 4.998483 5.055361 4.099071 36 H 7.296744 8.316426 9.605206 10.031041 9.208958 37 H 8.304771 9.118892 10.487687 11.129106 10.479922 38 H 10.014432 10.598387 11.982605 12.807992 12.337941 39 H 8.132841 8.176067 9.463570 10.594289 10.568204 40 H 5.898802 6.138648 7.481814 8.487111 8.320839 41 H 2.145981 1.081639 2.146060 3.402910 3.867506 42 H 3.908112 3.404792 2.147592 1.083160 2.162278 43 H 3.410068 3.868867 3.377349 2.162262 1.083389 44 H 2.752121 3.992101 4.927592 4.986816 4.058353 45 H 3.461355 4.469161 5.690083 6.121512 5.430815 46 H 3.332247 3.678499 4.770908 5.476288 5.248353 47 H 4.010231 4.743185 5.667024 5.990167 5.425671 48 H 2.668646 3.205907 3.956863 4.271109 3.875757 31 32 33 34 35 31 C 0.000000 32 H 6.402500 0.000000 33 H 2.984473 4.162538 0.000000 34 H 4.434814 5.022062 4.936700 0.000000 35 H 2.823421 7.125673 4.719212 3.491747 0.000000 36 H 7.845479 8.831794 8.538394 5.236945 5.212339 37 H 9.101251 8.410758 9.218594 5.623282 6.806220 38 H 10.991178 9.133091 10.836807 7.000107 8.928390 39 H 9.423193 7.410867 9.461131 4.996465 8.072222 40 H 7.125009 6.521983 7.561284 2.753127 5.623665 41 H 3.366998 5.156091 4.121616 3.169239 4.522545 42 H 3.386790 7.800262 4.659682 6.930254 6.062686 43 H 2.135545 7.887315 3.963221 6.556498 4.571695 44 H 2.821197 5.160726 2.697695 3.633287 2.563209 45 H 4.113721 4.604306 3.797362 2.539418 3.070065 46 H 4.258842 7.388814 6.178270 2.648648 3.061334 47 H 4.432732 8.585933 6.758226 3.890258 2.512737 48 H 3.076760 7.833822 5.639975 3.743575 2.473935 36 37 38 39 40 36 H 0.000000 37 H 2.336274 0.000000 38 H 4.726745 2.457569 0.000000 39 H 6.291738 4.957232 4.303250 0.000000 40 H 4.747379 4.297961 4.956520 2.472267 0.000000 41 H 8.219836 8.790786 10.066125 7.334354 5.456605 42 H 11.094979 12.212178 13.879373 11.572805 9.508595 43 H 9.718678 11.123546 13.085690 11.529885 9.238906 44 H 5.985781 7.000337 8.945842 8.242538 6.075817 45 H 4.835553 5.447017 7.241333 6.599012 4.560924 46 H 5.817332 6.899341 8.475883 6.380658 4.040535 47 H 5.393538 7.007405 8.908234 7.555495 5.157306 48 H 6.714590 8.125859 9.936848 8.085764 5.700109 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950484 2.518655 0.000000 44 H 4.474775 5.983744 4.538201 0.000000 45 H 4.538409 7.176664 6.087271 1.772017 0.000000 46 H 3.518248 6.436236 6.082772 4.761919 4.410718 47 H 4.912179 6.909698 6.006074 4.907449 4.852707 48 H 3.564018 5.172425 4.573974 4.424209 4.755897 46 47 48 46 H 0.000000 47 H 1.776017 0.000000 48 H 1.774579 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319526 0.0729729 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 3126.4883226195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4458664051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000432 0.000121 -0.000097 Rot= 1.000000 -0.000003 -0.000003 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3670 3482. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3669 3481. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680108 A.U. after 6 cycles NFock= 6 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 -0.000009650 0.000000990 -0.000008726 2 9 -0.000003615 0.000001169 -0.000004789 3 9 -0.000009638 -0.000000011 -0.000000198 4 8 -0.000006229 -0.000002098 0.000028080 5 7 0.000003012 -0.000001132 0.000001213 6 7 -0.000036308 0.000033487 -0.000036917 7 7 0.000009398 0.000029956 0.000015991 8 7 -0.000008171 -0.000017292 0.000009780 9 7 -0.000008321 0.000000566 -0.000006704 10 6 0.000032138 -0.000034425 0.000005294 11 6 -0.000017573 -0.000046425 0.000018612 12 6 0.000014779 0.000010185 0.000008417 13 6 0.000014569 0.000008648 -0.000013248 14 6 -0.000006994 -0.000009697 0.000016809 15 6 0.000003046 -0.000005079 -0.000008418 16 6 -0.000014361 0.000031598 0.000010277 17 6 0.000006574 0.000003938 -0.000015032 18 6 0.000010458 0.000005556 0.000001871 19 6 0.000006329 -0.000005748 0.000001030 20 6 -0.000001113 0.000005793 0.000000965 21 6 -0.000000758 -0.000010662 0.000006399 22 6 0.000007440 0.000007107 -0.000013731 23 6 0.000002015 -0.000003643 0.000001187 24 6 -0.000004192 -0.000003335 0.000007280 25 6 0.000011955 -0.000001950 -0.000002569 26 6 -0.000005829 0.000000737 -0.000006224 27 6 -0.000001477 0.000000125 -0.000001165 28 6 0.000011716 -0.000006479 0.000014503 29 6 -0.000004780 0.000003040 -0.000006181 30 6 -0.000003257 0.000005872 -0.000003326 31 6 0.000009453 0.000007505 0.000013409 32 1 0.000012942 0.000002373 -0.000001571 33 1 -0.000000657 -0.000000937 -0.000006755 34 1 0.000012056 0.000003145 -0.000005237 35 1 -0.000009881 0.000001430 0.000006393 36 1 0.000000516 0.000002287 -0.000008436 37 1 0.000003560 -0.000001507 0.000002794 38 1 -0.000001715 -0.000001775 0.000003614 39 1 -0.000000271 -0.000003913 -0.000003703 40 1 -0.000001047 -0.000003742 0.000002232 41 1 -0.000003330 0.000001348 -0.000004252 42 1 -0.000002368 0.000002267 -0.000000864 43 1 -0.000000698 0.000002723 -0.000002481 44 1 0.000002010 0.000000262 -0.000002880 45 1 0.000002262 -0.000003072 -0.000003165 46 1 -0.000006249 -0.000000718 -0.000003251 47 1 -0.000004651 -0.000002225 -0.000000943 48 1 -0.000003095 -0.000006246 -0.000005386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046425 RMS 0.000011068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000030574 RMS 0.000007202 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= 3.31D-08 DEPred=-2.53D-10 R=-1.31D+02 Trust test=-1.31D+02 RLast= 1.67D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00004 0.00284 0.00377 0.00531 Eigenvalues --- 0.00823 0.00916 0.01104 0.01190 0.01615 Eigenvalues --- 0.01704 0.01853 0.01939 0.02014 0.02027 Eigenvalues --- 0.02069 0.02136 0.02160 0.02170 0.02195 Eigenvalues --- 0.02202 0.02221 0.02238 0.02244 0.02256 Eigenvalues --- 0.02276 0.02333 0.02362 0.02418 0.02512 Eigenvalues --- 0.02624 0.03281 0.03336 0.04291 0.04551 Eigenvalues --- 0.04873 0.05031 0.05442 0.05482 0.05625 Eigenvalues --- 0.05755 0.06040 0.06396 0.07057 0.07230 Eigenvalues --- 0.08307 0.08357 0.08499 0.08897 0.12104 Eigenvalues --- 0.13236 0.14167 0.14793 0.14889 0.15455 Eigenvalues --- 0.15684 0.15823 0.15860 0.15958 0.15993 Eigenvalues --- 0.15998 0.16033 0.16118 0.16796 0.17486 Eigenvalues --- 0.18643 0.19133 0.19802 0.21693 0.21731 Eigenvalues --- 0.22082 0.22564 0.22742 0.23170 0.23266 Eigenvalues --- 0.23460 0.24145 0.24602 0.24808 0.24890 Eigenvalues --- 0.25051 0.25468 0.25965 0.26067 0.27751 Eigenvalues --- 0.28207 0.29357 0.29804 0.30247 0.31654 Eigenvalues --- 0.32304 0.33518 0.34000 0.34395 0.34491 Eigenvalues --- 0.34587 0.34648 0.34963 0.35272 0.35345 Eigenvalues --- 0.35481 0.35498 0.35567 0.35586 0.35651 Eigenvalues --- 0.35672 0.35839 0.36150 0.36630 0.36786 Eigenvalues --- 0.38146 0.39764 0.40523 0.41027 0.42333 Eigenvalues --- 0.43018 0.43504 0.45003 0.45490 0.45750 Eigenvalues --- 0.46080 0.46926 0.47117 0.47271 0.47798 Eigenvalues --- 0.48407 0.49521 0.49887 0.50207 0.52404 Eigenvalues --- 0.53194 0.53679 0.54603 0.56870 0.59491 Eigenvalues --- 0.63856 0.67118 1.27946 Eigenvalue 1 is 1.18D-06 Eigenvector: D63 D65 D67 D27 D73 1 0.38136 0.36632 0.34872 0.28136 -0.21544 D2 D74 D72 D69 D64 1 -0.20692 -0.18450 -0.15754 0.13814 0.13675 Eigenvalue 2 is 3.53D-05 Eigenvector: D76 D75 D66 D68 D64 1 -0.29869 -0.28017 0.27944 0.27475 0.25438 D27 D74 D65 D42 D67 1 -0.17574 -0.17096 0.15968 -0.15536 0.15498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-2.41691439D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00412 -0.10366 -0.00390 1.02085 0.08260 Iteration 1 RMS(Cart)= 0.00043626 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27563 -0.00001 -0.00003 0.00000 -0.00004 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54119 -0.00001 -0.00001 0.00000 -0.00001 2.54118 R5 2.65380 0.00001 0.00000 0.00000 0.00000 2.65380 R6 1.84094 -0.00001 -0.00002 0.00000 -0.00002 1.84092 R7 2.55563 -0.00003 -0.00009 0.00000 -0.00009 2.55554 R8 2.54036 -0.00003 -0.00006 0.00000 -0.00006 2.54030 R9 2.73548 -0.00001 -0.00004 0.00000 -0.00004 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56894 0.00000 0.00003 0.00000 0.00003 2.56897 R12 2.49702 0.00003 0.00005 0.00000 0.00005 2.49708 R13 2.46209 0.00001 0.00002 0.00000 0.00002 2.46211 R14 2.60717 -0.00001 -0.00003 0.00000 -0.00003 2.60714 R15 2.19177 -0.00001 -0.00001 0.00000 -0.00001 2.19176 R16 2.04243 0.00001 0.00002 0.00000 0.00002 2.04245 R17 2.04180 0.00001 0.00002 0.00000 0.00002 2.04181 R18 2.93579 0.00000 0.00002 0.00000 0.00001 2.93580 R19 2.06054 0.00000 -0.00001 0.00000 -0.00001 2.06054 R20 2.06043 0.00000 -0.00001 0.00000 -0.00001 2.06042 R21 2.95519 0.00003 0.00008 0.00000 0.00008 2.95527 R22 2.88414 0.00001 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00003 0.00008 0.00000 0.00007 2.90170 R24 2.84683 -0.00001 -0.00002 0.00000 -0.00002 2.84681 R25 2.06381 0.00001 0.00003 0.00000 0.00003 2.06384 R26 2.06363 0.00000 -0.00001 0.00000 -0.00001 2.06362 R27 2.06425 0.00000 0.00001 0.00000 0.00001 2.06427 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58134 0.00001 0.00000 0.00000 0.00001 2.58134 R30 2.04049 -0.00001 -0.00002 0.00000 -0.00002 2.04047 R31 2.78673 0.00002 0.00003 0.00000 0.00003 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64602 0.00001 0.00001 0.00000 0.00001 2.64603 R34 2.64526 0.00001 0.00003 0.00000 0.00003 2.64529 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64499 0.00000 -0.00001 0.00000 -0.00001 2.64498 R38 2.04820 0.00000 0.00001 0.00000 0.00001 2.04821 R39 2.64395 -0.00001 -0.00001 0.00000 -0.00001 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00001 0.00000 0.00000 0.00000 2.63593 R45 2.61790 -0.00001 -0.00002 0.00000 -0.00002 2.61788 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61718 0.00001 0.00003 0.00000 0.00002 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61592 0.00001 0.00002 0.00000 0.00002 2.61594 R51 2.04731 0.00000 0.00001 0.00000 0.00001 2.04731 A1 1.56331 -0.00002 -0.00004 0.00000 -0.00004 1.56328 A2 1.86087 0.00002 0.00006 0.00000 0.00006 1.86093 A3 1.91281 -0.00001 -0.00001 0.00000 -0.00001 1.91279 A4 2.11269 0.00000 -0.00002 0.00000 -0.00002 2.11268 A5 2.25580 0.00001 0.00003 0.00000 0.00003 2.25582 A6 1.78821 0.00003 0.00008 0.00000 0.00008 1.78829 A7 1.78570 0.00000 -0.00001 0.00000 -0.00001 1.78569 A8 1.95773 0.00001 0.00002 0.00000 0.00002 1.95774 A9 2.00910 -0.00003 -0.00007 0.00000 -0.00007 2.00903 A10 2.12264 0.00002 0.00009 0.00000 0.00009 2.12273 A11 2.15141 0.00001 -0.00002 0.00000 -0.00002 2.15140 A12 1.92894 0.00001 0.00001 0.00000 0.00001 1.92895 A13 2.14435 0.00000 0.00001 0.00000 0.00001 2.14436 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95455 -0.00001 -0.00004 0.00000 -0.00005 1.95451 A16 1.90088 0.00000 0.00002 0.00000 0.00002 1.90091 A17 1.86003 0.00000 0.00001 0.00000 0.00001 1.86004 A18 1.93121 0.00000 0.00000 0.00000 0.00001 1.93122 A19 1.91790 0.00000 -0.00003 0.00000 -0.00003 1.91787 A20 1.89714 0.00000 0.00004 0.00000 0.00004 1.89718 A21 1.91374 -0.00001 -0.00007 0.00000 -0.00007 1.91366 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86947 0.00001 0.00006 0.00000 0.00006 1.86952 A24 1.91507 0.00001 0.00002 0.00000 0.00003 1.91510 A25 1.90806 -0.00001 -0.00001 0.00000 -0.00001 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94401 0.00001 0.00002 0.00000 0.00002 1.94403 A28 1.92667 -0.00001 -0.00001 0.00000 -0.00001 1.92665 A29 1.88487 0.00000 0.00003 0.00000 0.00003 1.88490 A30 1.91484 0.00000 0.00002 0.00000 0.00002 1.91486 A31 1.90231 0.00000 -0.00001 0.00000 -0.00001 1.90230 A32 1.88997 0.00000 -0.00006 0.00000 -0.00006 1.88991 A33 1.92270 0.00000 0.00002 0.00000 0.00002 1.92272 A34 1.92545 0.00000 -0.00001 0.00000 -0.00001 1.92545 A35 1.92866 0.00001 0.00007 0.00000 0.00007 1.92873 A36 1.89876 0.00000 -0.00003 0.00000 -0.00003 1.89873 A37 1.89660 -0.00001 -0.00002 0.00000 -0.00002 1.89658 A38 1.89092 -0.00001 -0.00004 0.00000 -0.00004 1.89089 A39 1.98473 0.00001 0.00002 0.00000 0.00002 1.98474 A40 2.14620 0.00000 -0.00002 0.00000 -0.00002 2.14618 A41 2.15217 -0.00001 0.00000 0.00000 0.00000 2.15217 A42 1.92590 0.00002 0.00006 0.00000 0.00006 1.92596 A43 2.10989 -0.00001 -0.00006 0.00000 -0.00006 2.10983 A44 2.24717 -0.00001 0.00000 0.00000 0.00000 2.24718 A45 1.99300 -0.00002 -0.00006 0.00000 -0.00006 1.99294 A46 2.08172 0.00001 0.00002 0.00000 0.00002 2.08175 A47 2.20841 0.00001 0.00003 0.00000 0.00003 2.20845 A48 2.11339 0.00000 0.00001 0.00000 0.00001 2.11339 A49 2.09041 0.00001 0.00002 0.00000 0.00002 2.09043 A50 2.07939 -0.00001 -0.00003 0.00000 -0.00003 2.07936 A51 2.10632 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10021 0.00000 0.00002 0.00000 0.00002 2.10022 A53 2.07651 0.00000 -0.00002 0.00000 -0.00002 2.07648 A54 2.08796 0.00001 0.00003 0.00000 0.00003 2.08799 A55 2.09934 0.00000 -0.00003 0.00000 -0.00003 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09294 0.00000 0.00003 0.00000 0.00003 2.09297 A59 2.09838 0.00000 -0.00002 0.00000 -0.00002 2.09835 A60 2.08797 0.00000 0.00001 0.00000 0.00001 2.08798 A61 2.09557 0.00000 0.00001 0.00000 0.00001 2.09558 A62 2.09963 0.00000 -0.00002 0.00000 -0.00002 2.09961 A63 2.10629 0.00000 0.00001 0.00000 0.00001 2.10630 A64 2.08520 0.00000 0.00001 0.00000 0.00000 2.08520 A65 2.09168 0.00000 -0.00002 0.00000 -0.00002 2.09166 A66 2.09918 0.00000 -0.00001 0.00000 -0.00001 2.09917 A67 2.13978 0.00001 0.00001 0.00000 0.00001 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08876 0.00000 0.00001 0.00000 0.00001 2.08878 A71 2.10136 0.00000 -0.00001 0.00000 -0.00001 2.10135 A72 2.06900 0.00000 0.00002 0.00000 0.00002 2.06901 A73 2.07603 -0.00001 -0.00002 0.00000 -0.00002 2.07601 A74 2.13815 0.00000 0.00001 0.00000 0.00001 2.13816 A75 2.06209 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10238 0.00000 0.00001 0.00000 0.00001 2.10240 A77 2.11872 0.00000 -0.00001 0.00000 -0.00001 2.11871 A78 2.08161 0.00000 -0.00001 0.00000 -0.00001 2.08160 A79 2.11837 0.00000 -0.00002 0.00000 -0.00002 2.11835 A80 2.08321 0.00000 0.00002 0.00000 0.00002 2.08323 A81 2.08380 0.00001 0.00002 0.00000 0.00002 2.08382 A82 2.05167 -0.00001 -0.00002 0.00000 -0.00002 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14146 0.00000 -0.00005 0.00000 -0.00005 3.14141 A85 3.14197 0.00000 0.00002 0.00000 0.00003 3.14200 D1 0.00012 0.00000 0.00010 0.00000 0.00010 0.00022 D2 3.12787 0.00000 -0.00018 -0.00001 -0.00019 3.12768 D3 0.00811 0.00000 -0.00002 0.00000 -0.00002 0.00809 D4 -3.11298 0.00000 -0.00001 0.00001 0.00000 -3.11298 D5 1.26230 0.00000 -0.00028 0.00001 -0.00027 1.26203 D6 -0.85134 0.00000 -0.00026 0.00001 -0.00025 -0.85159 D7 -2.95220 -0.00001 -0.00030 0.00001 -0.00029 -2.95249 D8 0.00519 0.00000 -0.00004 0.00000 -0.00004 0.00515 D9 3.08661 0.00000 -0.00010 0.00000 -0.00010 3.08652 D10 -0.00612 -0.00001 -0.00008 0.00000 -0.00009 -0.00620 D11 -3.14037 0.00000 -0.00007 0.00000 -0.00008 -3.14044 D12 -3.08113 0.00000 -0.00002 0.00000 -0.00002 -3.08116 D13 0.06780 0.00000 -0.00001 0.00000 -0.00001 0.06779 D14 -1.58411 0.00000 0.00006 0.00001 0.00006 -1.58404 D15 2.55740 0.00000 0.00006 0.00000 0.00007 2.55747 D16 0.51365 0.00000 0.00000 0.00001 0.00001 0.51366 D17 1.48427 0.00000 -0.00001 0.00000 -0.00001 1.48426 D18 -0.65741 0.00000 0.00000 0.00000 0.00000 -0.65741 D19 -2.70116 0.00000 -0.00007 0.00000 -0.00007 -2.70122 D20 -0.00278 0.00001 0.00016 0.00000 0.00016 -0.00263 D21 3.13200 0.00000 0.00001 0.00000 0.00001 3.13200 D22 -0.00071 -0.00002 -0.00020 0.00000 -0.00021 -0.00091 D23 -3.13536 0.00000 -0.00005 0.00000 -0.00005 -3.13542 D24 0.00406 0.00001 0.00016 0.00000 0.00017 0.00422 D25 3.13796 0.00001 0.00016 0.00000 0.00016 3.13812 D26 -0.00834 0.00000 -0.00015 0.00001 -0.00014 -0.00848 D27 -3.13603 0.00000 0.00013 0.00001 0.00014 -3.13589 D28 0.01499 0.00000 0.00013 -0.00001 0.00013 0.01512 D29 -3.13646 0.00000 0.00009 0.00000 0.00009 -3.13637 D30 0.95146 0.00000 -0.00026 0.00000 -0.00026 0.95120 D31 3.07374 0.00000 -0.00029 0.00000 -0.00029 3.07345 D32 -1.09317 0.00000 -0.00028 0.00000 -0.00028 -1.09345 D33 3.07582 0.00000 -0.00026 0.00000 -0.00025 3.07557 D34 -1.08508 0.00000 -0.00029 0.00000 -0.00029 -1.08536 D35 1.03119 0.00000 -0.00028 0.00000 -0.00027 1.03092 D36 -1.11222 0.00000 -0.00022 0.00000 -0.00022 -1.11243 D37 1.01007 0.00000 -0.00025 0.00000 -0.00025 1.00982 D38 3.12634 0.00000 -0.00024 0.00000 -0.00024 3.12610 D39 -1.04164 -0.00001 -0.00005 0.00001 -0.00005 -1.04169 D40 1.09010 0.00000 -0.00001 0.00001 -0.00001 1.09009 D41 -3.12993 -0.00001 -0.00007 0.00001 -0.00007 -3.12999 D42 3.12870 0.00000 0.00002 0.00001 0.00003 3.12873 D43 -1.02275 0.00000 0.00006 0.00001 0.00007 -1.02268 D44 1.04041 0.00000 0.00000 0.00001 0.00001 1.04042 D45 1.02416 0.00000 0.00002 0.00001 0.00002 1.02419 D46 -3.12728 0.00001 0.00006 0.00001 0.00006 -3.12722 D47 -1.06412 0.00000 0.00000 0.00001 0.00000 -1.06412 D48 -0.02931 0.00001 0.00023 0.00000 0.00024 -0.02907 D49 -3.13889 0.00001 0.00028 0.00000 0.00028 -3.13861 D50 2.04306 0.00000 0.00017 0.00000 0.00017 2.04323 D51 -1.06653 0.00000 0.00022 0.00000 0.00022 -1.06631 D52 -2.13141 0.00000 0.00020 0.00001 0.00020 -2.13121 D53 1.04219 0.00000 0.00024 0.00001 0.00025 1.04244 D54 1.00675 0.00000 0.00003 0.00000 0.00003 1.00678 D55 3.10333 0.00000 0.00000 0.00000 0.00000 3.10333 D56 -1.08920 0.00000 -0.00001 0.00000 -0.00001 -1.08921 D57 -1.13181 0.00000 0.00001 0.00000 0.00001 -1.13179 D58 0.96477 0.00000 -0.00002 0.00001 -0.00002 0.96476 D59 3.05543 0.00000 -0.00003 0.00001 -0.00002 3.05540 D60 3.08467 0.00000 0.00007 0.00000 0.00007 3.08474 D61 -1.10194 0.00000 0.00004 0.00000 0.00004 -1.10190 D62 0.98871 0.00000 0.00003 0.00000 0.00004 0.98875 D63 2.36912 0.00000 0.00047 -0.00002 0.00045 2.36957 D64 -0.78764 0.00000 0.00017 -0.00003 0.00014 -0.78751 D65 -1.76525 0.00001 0.00051 -0.00002 0.00049 -1.76477 D66 1.36117 0.00000 0.00020 -0.00003 0.00017 1.36135 D67 0.30909 0.00000 0.00048 -0.00002 0.00045 0.30954 D68 -2.84768 0.00000 0.00017 -0.00003 0.00014 -2.84753 D69 -0.01460 0.00000 -0.00006 0.00001 -0.00005 -0.01465 D70 3.13769 0.00000 -0.00001 0.00000 -0.00001 3.13768 D71 3.10443 0.00000 -0.00007 0.00000 -0.00007 3.10436 D72 -0.02646 0.00000 -0.00002 -0.00001 -0.00003 -0.02650 D73 2.83224 0.00000 -0.00019 0.00002 -0.00016 2.83207 D74 -0.30715 0.00000 -0.00023 0.00002 -0.00021 -0.30735 D75 -0.32054 0.00000 -0.00024 0.00003 -0.00021 -0.32075 D76 2.82326 0.00000 -0.00028 0.00003 -0.00025 2.82301 D77 3.13241 0.00000 0.00005 0.00000 0.00005 3.13246 D78 -0.02775 0.00000 -0.00002 0.00000 -0.00002 -0.02776 D79 -0.01138 0.00000 0.00009 0.00000 0.00010 -0.01129 D80 3.11165 0.00000 0.00002 0.00000 0.00003 3.11168 D81 -3.13615 0.00000 0.00005 0.00000 0.00005 -3.13610 D82 -0.00089 0.00000 -0.00003 0.00000 -0.00004 -0.00093 D83 0.00761 0.00000 0.00001 0.00000 0.00001 0.00762 D84 -3.14032 0.00000 -0.00008 0.00000 -0.00008 -3.14040 D85 0.00740 0.00000 -0.00013 0.00000 -0.00013 0.00728 D86 3.13921 0.00000 -0.00003 0.00000 -0.00003 3.13918 D87 -3.11588 0.00000 -0.00006 0.00000 -0.00006 -3.11594 D88 0.01593 0.00000 0.00004 0.00000 0.00004 0.01597 D89 3.13799 0.00000 0.00010 0.00000 0.00009 3.13808 D90 0.00042 0.00000 0.00006 0.00000 0.00006 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13140 0.00000 -0.00004 0.00000 -0.00004 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00001 3.14149 D94 0.00300 0.00000 0.00001 0.00000 0.00001 0.00301 D95 -0.00414 0.00000 0.00004 0.00000 0.00004 -0.00409 D96 3.14056 0.00000 0.00005 0.00000 0.00005 3.14061 D97 0.00006 0.00000 -0.00008 0.00000 -0.00007 -0.00002 D98 -3.13518 0.00000 0.00001 0.00000 0.00001 -3.13516 D99 3.13854 0.00000 -0.00008 0.00000 -0.00008 3.13846 D100 0.00331 0.00000 0.00001 0.00000 0.00001 0.00331 D101 -3.10958 0.00000 0.00003 0.00000 0.00003 -3.10955 D102 0.02699 0.00000 0.00006 0.00000 0.00006 0.02705 D103 0.00172 0.00000 -0.00001 0.00000 -0.00001 0.00171 D104 3.13829 0.00000 0.00001 0.00000 0.00001 3.13831 D105 -0.02211 0.00000 -0.00019 0.00000 -0.00019 -0.02230 D106 3.10861 0.00000 -0.00005 0.00000 -0.00005 3.10856 D107 -3.13265 0.00000 -0.00015 0.00000 -0.00015 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00008 0.00000 0.00008 3.13925 D110 -0.00039 0.00000 0.00002 0.00000 0.00002 -0.00037 D111 0.00263 0.00000 0.00006 0.00000 0.00006 0.00268 D112 -3.13693 0.00000 -0.00001 0.00000 -0.00001 -3.13693 D113 -3.14039 0.00000 -0.00007 0.00000 -0.00007 -3.14046 D114 0.00058 0.00000 -0.00005 0.00000 -0.00005 0.00053 D115 -0.00084 0.00000 -0.00001 0.00000 -0.00001 -0.00085 D116 3.14013 0.00000 0.00001 0.00000 0.00001 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14111 0.00000 0.00006 0.00000 0.00005 3.14116 D119 -3.14030 0.00000 -0.00002 0.00000 -0.00002 -3.14032 D120 0.00014 0.00000 0.00003 0.00000 0.00003 0.00018 D121 3.13165 0.00000 0.00015 0.00000 0.00015 3.13180 D122 0.00074 0.00000 0.00001 0.00000 0.00001 0.00075 D123 -0.00882 0.00000 0.00009 0.00000 0.00010 -0.00872 D124 -3.13973 0.00000 -0.00005 0.00000 -0.00005 -3.13977 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002284 0.000006 NO RMS Displacement 0.000436 0.000004 NO Predicted change in Energy=-3.298388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992856 7.927306 6.676632 2 9 0 -2.008224 10.811956 2.835789 3 9 0 2.410642 9.471195 -0.001270 4 8 0 1.072979 8.393597 4.469794 5 7 0 1.117552 11.168675 5.085043 6 7 0 2.150453 10.905459 5.917292 7 7 0 2.702064 12.547924 4.464161 8 7 0 -0.511188 7.358215 6.486005 9 7 0 3.789595 4.282720 11.979346 10 6 0 3.071515 11.757086 5.506353 11 6 0 1.466664 12.143173 4.227412 12 6 0 -0.104998 10.395918 5.144846 13 6 0 -0.064650 9.168957 4.192749 14 6 0 -1.365117 8.318994 4.371656 15 6 0 -1.373223 7.103704 3.433144 16 6 0 -1.499123 7.858982 5.799895 17 6 0 -2.209178 7.235654 8.040169 18 6 0 -0.890798 7.007293 7.765128 19 6 0 2.997885 4.745082 11.268978 20 6 0 0.109866 6.429476 8.681378 21 6 0 -0.108323 6.399026 10.064159 22 6 0 0.832860 5.844339 10.916442 23 6 0 2.017653 5.316968 10.389949 24 6 0 2.251525 5.349760 9.010913 25 6 0 1.300904 5.903268 8.167526 26 6 0 0.061708 9.652646 2.750729 27 6 0 1.187194 9.326285 1.996231 28 6 0 1.312091 9.800859 0.700739 29 6 0 0.351360 10.601326 0.105445 30 6 0 -0.777139 10.933114 0.846798 31 6 0 -0.900396 10.457870 2.141105 32 1 0 4.041863 11.814084 5.978947 33 1 0 0.798854 12.522210 3.467280 34 1 0 0.906313 7.948056 5.319928 35 1 0 -2.219944 8.956316 4.135322 36 1 0 -2.757659 7.021987 8.945389 37 1 0 -1.011568 6.826184 10.485620 38 1 0 0.658264 5.826223 11.986000 39 1 0 3.170403 4.941418 8.606022 40 1 0 1.475858 5.925038 7.098396 41 1 0 1.960869 8.706613 2.429089 42 1 0 0.483667 10.955165 -0.909706 43 1 0 -1.560769 11.556261 0.432857 44 1 0 -0.945950 11.045310 4.899818 45 1 0 -0.211064 10.061060 6.177043 46 1 0 -0.493651 6.482366 3.614245 47 1 0 -2.269485 6.501828 3.599626 48 1 0 -1.364662 7.426059 2.389552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903344 0.000000 3 F 8.727873 5.419680 0.000000 4 O 4.649578 4.244083 4.789674 0.000000 5 N 5.471296 3.867411 5.515805 2.842812 0.000000 6 N 5.991629 5.176775 6.095424 3.092839 1.352333 7 N 7.660108 5.277499 5.430586 4.462330 2.190548 8 N 2.553209 5.243426 7.422029 2.765268 4.374368 9 N 9.348979 12.643190 13.128478 8.981798 10.103841 10 C 7.267280 5.816265 5.999664 4.047427 2.083675 11 C 6.607536 3.972858 5.090414 3.777970 1.344268 12 C 4.096357 3.021109 5.802247 2.419218 1.447536 13 C 4.035562 2.884140 4.879367 1.404328 2.488506 14 C 2.848837 2.997887 5.891215 2.441211 3.846199 15 C 3.717761 3.809355 5.631860 2.953366 5.045466 16 C 1.733371 4.214874 7.179068 2.944603 4.279260 17 C 1.718070 6.317902 9.539661 4.986077 5.938734 18 C 2.539664 6.326333 8.791318 4.078907 5.341669 19 C 8.191774 11.531989 12.235174 7.952725 9.112587 20 C 3.986149 7.606796 9.483354 4.745819 6.033992 21 C 4.704413 8.679453 10.821103 6.055634 7.003136 22 C 6.078720 9.901814 11.612059 6.936544 7.901570 23 C 6.760753 10.171918 11.197744 6.738419 7.949509 24 C 6.292546 9.279719 9.911154 5.592466 7.110423 25 C 4.975526 7.966991 8.982809 4.463957 6.104083 26 C 5.264967 2.373995 3.622695 2.358613 2.976940 27 C 6.429317 3.622536 2.346878 2.646028 3.597222 28 C 7.599610 4.074954 1.344734 4.030302 4.596835 29 C 7.843129 3.614801 2.351431 4.943920 5.070043 30 C 6.923240 2.342293 3.608099 4.795641 4.648447 31 C 5.599389 1.354713 4.065252 3.684864 3.639249 32 H 8.067285 6.891100 6.626689 4.774050 3.125254 33 H 6.766842 3.347154 4.892586 4.257420 2.133256 34 H 4.128510 4.781986 5.735687 0.974172 3.236074 35 H 2.848598 2.275305 6.230476 3.357359 4.115262 36 H 2.454012 7.228605 10.618506 6.048641 6.864004 37 H 4.432421 8.683294 11.343830 6.556850 7.249593 38 H 6.777507 10.756117 12.651138 7.953411 8.739333 39 H 7.115042 9.725070 9.756106 5.781446 7.442461 40 H 4.914912 7.361427 7.990890 3.628449 5.628294 41 H 6.571783 4.511271 2.587185 2.247399 3.718470 42 H 8.877312 4.500974 2.596278 5.987315 6.031949 43 H 7.362400 2.555052 4.506449 5.765062 5.382050 44 H 4.131446 2.333044 6.145341 3.360443 2.075468 45 H 3.541308 3.867506 6.737421 2.709963 2.045604 46 H 4.208573 4.652448 5.517243 2.615166 5.169208 47 H 3.467452 4.385077 6.609628 3.938025 5.954657 48 H 4.613169 3.475283 4.914421 3.347481 5.237770 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471097 6.430080 0.000000 9 N 9.126662 11.223829 7.624448 0.000000 10 C 1.320036 1.359443 5.757217 9.913699 0.000000 11 C 2.203452 1.321396 5.648801 11.281631 2.088133 12 C 2.437902 3.601952 3.345345 9.962401 3.474723 13 C 3.300935 4.375590 2.955876 9.968030 4.273114 14 C 4.630122 5.868081 2.474422 10.036908 5.726405 15 C 5.748098 6.878263 3.182427 10.375462 6.760759 16 C 4.755440 6.435863 1.302892 8.885145 6.014326 17 C 6.081156 8.070214 2.305128 7.760298 7.399277 18 C 5.278200 7.382658 1.379640 6.862143 6.585022 19 C 8.204202 10.357480 6.482198 1.159830 9.076424 20 C 5.642569 7.870185 2.463317 5.387537 6.872814 21 C 6.527366 8.778793 3.726329 4.831197 7.719700 22 C 7.234810 9.490200 4.871042 3.508661 8.321130 23 C 7.159157 9.373906 5.079617 2.595309 8.150783 24 C 6.359756 8.525814 4.247544 3.509392 7.349024 25 C 5.550423 7.734961 2.868459 4.832156 6.669639 26 C 3.994937 4.276677 4.420963 11.309316 4.591413 27 C 4.335479 4.331797 5.188051 11.483581 4.666949 28 C 5.397724 4.862277 6.539125 12.798237 5.478716 29 C 6.091536 5.321040 7.209251 13.882931 6.156691 30 C 5.855038 5.272359 6.682162 13.748324 6.099386 31 C 4.875203 4.768923 5.351402 12.526751 5.365532 32 H 2.099246 2.151316 6.390787 9.632750 1.080819 33 H 3.231604 2.148637 6.123378 12.218388 3.147733 34 H 3.263581 5.011571 1.927942 8.129936 4.385380 35 H 5.106363 6.101962 3.316546 10.930954 6.141952 36 H 6.952718 8.968053 3.347873 7.718486 8.259988 37 H 6.892639 9.098755 4.065754 5.634856 8.110392 38 H 8.053228 10.292543 5.827912 3.491086 9.109596 39 H 6.621129 8.673713 4.887688 3.492362 7.488061 40 H 5.162817 7.232247 2.525346 5.645729 6.252480 41 H 4.127763 4.409825 4.938402 10.682813 4.473083 42 H 7.027699 6.027986 8.283980 14.885508 6.964614 43 H 6.654003 5.950341 7.440821 14.657838 6.873045 44 H 3.262288 3.969339 4.037286 10.875557 4.124868 45 H 2.521357 4.195804 2.736951 9.113792 3.755217 46 H 5.644383 6.908397 3.002403 9.651919 6.641773 47 H 6.655779 7.875214 3.486573 10.576228 7.731728 48 H 6.075131 6.861178 4.184967 11.331862 6.939158 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345457 1.553559 0.000000 14 C 4.760686 2.549379 1.563860 0.000000 15 C 5.838841 3.921350 2.560202 1.535513 0.000000 16 C 5.442691 2.967948 2.521243 1.506465 2.487530 17 C 7.220296 4.774698 4.810333 3.917149 4.684112 18 C 6.667107 4.355013 4.256431 3.668950 4.359830 19 C 10.327635 8.891840 8.889478 8.909641 9.277391 20 C 7.370552 5.318448 5.261464 4.931487 5.495280 21 C 8.339269 6.338359 6.492139 6.137622 6.787260 22 C 9.209784 7.409977 7.554247 7.334115 7.902693 23 C 9.212900 7.603452 7.588089 7.528290 7.942771 24 C 8.345558 6.779630 6.570056 6.589322 6.879435 25 C 7.381624 5.594377 5.322435 5.229917 5.568337 26 C 3.218263 2.512377 1.526219 2.538082 3.003635 27 C 3.604320 3.567583 2.533093 3.629266 3.682434 28 C 4.236479 4.702374 3.806423 4.779016 4.685253 29 C 4.540023 5.064190 4.350954 5.133799 5.126512 30 C 4.234081 4.383328 3.849062 4.427636 4.659279 31 C 3.577135 3.107886 2.563008 3.125078 3.625378 32 H 3.131745 4.461321 5.201024 6.635848 7.615245 33 H 1.080481 2.855222 3.537831 4.813283 5.837747 34 H 4.371108 2.654323 1.924552 2.489219 3.077202 35 H 4.873973 2.750379 2.166519 1.092135 2.154567 36 H 8.144369 5.732726 5.869358 4.953831 5.684029 37 H 8.577713 6.487583 6.781258 6.303494 7.067194 38 H 10.037582 8.262328 8.510654 8.263547 8.883144 39 H 8.598850 7.242897 6.914813 7.064618 7.216557 40 H 6.848929 5.128765 4.619411 4.608392 4.789634 41 H 3.910006 3.807478 2.725250 3.871175 3.833225 42 H 5.363546 6.108754 5.433805 6.185481 6.094435 43 H 4.889628 5.066410 4.698338 5.102187 5.372352 44 H 2.734618 1.090390 2.190282 2.808461 4.227286 45 H 3.309233 1.090326 2.180528 2.761531 4.198279 46 H 6.021922 4.220151 2.781453 2.169407 1.092019 47 H 6.795417 4.715574 3.510936 2.171636 1.092362 48 H 5.800456 4.242459 2.824756 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735006 6.613749 5.702317 0.000000 20 C 3.596564 2.537526 1.474691 4.227707 0.000000 21 C 4.716963 3.034811 2.503557 3.719630 1.400220 22 C 5.972937 4.411655 3.775478 2.453565 2.420870 23 C 6.316498 5.202781 4.266845 1.435479 2.792229 24 C 5.538428 4.939313 3.764782 2.453884 2.420967 25 C 4.155796 3.756614 2.486835 3.720235 1.399825 26 C 3.866631 6.243152 5.748857 10.259917 6.750092 27 C 4.882329 7.241220 6.555604 10.499994 7.365007 28 C 6.138013 8.535036 7.909635 11.835982 8.746552 29 C 6.585704 8.991326 8.551654 12.881155 9.539879 30 C 5.874072 8.213801 7.955393 12.695053 9.080208 31 C 4.527631 6.847959 6.598198 11.452101 7.747501 32 H 6.810097 8.017867 7.115253 8.890732 7.194285 33 H 5.698025 7.609681 7.193103 11.233252 8.048784 34 H 2.454470 4.196846 3.177050 7.072830 3.773561 35 H 2.120030 4.267156 4.329066 9.790264 5.699084 36 H 3.489786 1.079773 2.208711 6.611328 2.939978 37 H 4.822903 2.753573 2.729187 4.584796 2.161083 38 H 6.859615 5.077234 4.648685 2.675222 3.403701 39 H 6.179886 5.875679 4.633389 2.675751 3.403951 40 H 3.778459 4.022951 2.686422 4.593758 2.150865 41 H 4.904320 7.144035 6.284346 9.742319 6.906713 42 H 7.650918 10.059147 9.629517 13.899884 10.611809 43 H 6.517575 8.772644 8.654720 13.586575 9.854596 44 H 3.356907 5.096178 4.951629 9.788407 6.059775 45 H 2.578853 3.930219 3.508496 8.030242 4.423018 46 H 2.771842 4.806170 4.202749 8.590920 5.103221 47 H 2.697501 4.501173 4.416750 9.468385 5.611662 48 H 3.440341 5.716549 5.412646 10.250057 6.538692 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789116 2.426573 1.399111 0.000000 25 C 2.414314 2.789099 2.407622 1.386129 0.000000 26 C 8.006323 9.043049 8.998973 7.905696 6.703367 27 C 8.679785 9.582257 9.339100 8.133346 7.057964 28 C 10.062985 10.965596 10.699715 9.473849 8.422841 29 C 10.818808 11.821100 11.682123 10.511752 9.379260 30 C 10.293930 11.396729 11.420319 10.344052 9.121988 31 C 8.937359 10.064561 10.148267 9.122590 7.868155 32 H 7.952098 8.385369 8.109679 7.361088 6.873171 33 H 9.046279 10.004255 10.065999 9.180749 8.133557 34 H 5.092810 5.979297 5.819177 4.710001 3.527843 35 H 6.793362 8.061488 8.385847 7.534763 6.162477 36 H 2.942568 4.261893 5.272329 5.281341 4.281184 37 H 1.084411 2.133435 3.385716 3.873289 3.401891 38 H 2.146912 1.083867 2.157466 3.408319 3.872940 39 H 3.873090 3.408432 2.156910 1.083981 2.147664 40 H 3.395591 3.872651 3.390813 2.142504 1.083568 41 H 8.240194 9.027745 8.652642 7.394143 6.420589 42 H 11.896830 12.887988 12.721029 11.531026 10.420445 43 H 11.021282 12.176250 12.283224 11.253323 9.998530 44 H 6.997142 8.149480 8.469852 7.717787 6.493601 45 H 5.341415 6.429029 6.724743 6.024243 4.851319 46 H 6.461950 7.449079 7.319492 6.159773 4.928300 47 H 6.816991 7.974499 8.117385 7.144845 5.828521 48 H 7.844283 8.946440 8.938382 7.824976 6.542868 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561910 5.495481 6.274091 7.041919 7.094916 33 H 3.048151 3.539594 3.914449 3.897689 3.446143 34 H 3.196837 3.609067 4.993440 5.876959 5.635021 35 H 2.758244 4.039947 4.998488 5.055450 4.099245 36 H 7.296781 8.316397 9.605168 10.031066 9.209047 37 H 8.304778 9.118924 10.487706 11.129119 10.479919 38 H 10.014371 10.598381 11.982585 12.807942 12.337849 39 H 8.132903 8.176156 9.463667 10.594403 10.568305 40 H 5.898906 6.138721 7.481900 8.487257 8.321015 41 H 2.145983 1.081634 2.146038 3.402907 3.867510 42 H 3.908118 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377355 2.162254 1.083392 44 H 2.751994 3.992012 4.927441 4.986597 4.058085 45 H 3.461334 4.469251 5.690133 6.121480 5.430693 46 H 3.332380 3.678463 4.770914 5.476455 5.248646 47 H 4.010329 4.743107 5.666995 5.990326 5.425998 48 H 2.668833 3.205858 3.956863 4.271322 3.876172 31 32 33 34 35 31 C 0.000000 32 H 6.402677 0.000000 33 H 2.984575 4.162574 0.000000 34 H 4.434893 5.021171 4.936267 0.000000 35 H 2.823611 7.125729 4.719642 3.491899 0.000000 36 H 7.845573 8.831618 8.538789 5.237010 5.212246 37 H 9.101232 8.409900 9.218429 5.623277 6.806167 38 H 10.991066 9.131698 10.836263 7.000016 8.928309 39 H 9.423259 7.409083 9.460408 4.996438 8.072323 40 H 7.125159 6.520615 7.560821 2.753168 5.623824 41 H 3.366997 5.156395 4.121516 3.169297 4.522474 42 H 3.386794 7.800772 4.659718 6.930344 6.062773 43 H 2.135572 7.887654 3.963408 6.556607 4.571923 44 H 2.820932 5.160796 2.697729 3.633229 2.563476 45 H 4.113567 4.604316 3.797369 2.539283 3.069964 46 H 4.259134 7.388500 6.178340 2.649056 3.061378 47 H 4.433053 8.585706 6.758492 3.890592 2.512754 48 H 3.077198 7.833839 5.640306 3.743917 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336553 0.000000 38 H 4.726912 2.457520 0.000000 39 H 6.291729 4.957228 4.303251 0.000000 40 H 4.747351 4.297980 4.956500 2.472231 0.000000 41 H 8.219771 8.790852 10.066180 7.334451 5.456632 42 H 11.094998 12.212193 13.879329 11.572933 9.508750 43 H 9.718817 11.123547 13.085586 11.529995 9.239112 44 H 5.986323 7.000465 8.945745 8.242440 6.075861 45 H 4.835789 5.446931 7.241102 6.598863 4.560841 46 H 5.817045 6.899437 8.476066 6.381038 4.040902 47 H 5.393150 7.007458 8.908391 7.555876 5.157681 48 H 6.714367 8.125937 9.936978 8.086084 5.700424 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518633 0.000000 44 H 4.474773 5.983518 4.537930 0.000000 45 H 4.538609 7.176634 6.087118 1.772036 0.000000 46 H 3.518031 6.436398 6.083123 4.762114 4.410763 47 H 4.911937 6.909857 6.006496 4.907695 4.852659 48 H 3.563781 5.172621 4.574460 4.424447 4.755955 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774568 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319500 0.0729767 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 3126.4899868001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475311459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000389 -0.000117 0.000099 Rot= 1.000000 0.000003 0.000003 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3643 3469. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 0.000001840 0.000001468 2 9 0.000000532 0.000001848 0.000001211 3 9 -0.000001473 -0.000000529 -0.000000613 4 8 -0.000000085 -0.000000700 -0.000000610 5 7 0.000002363 -0.000000250 0.000000024 6 7 0.000000717 -0.000001109 -0.000000557 7 7 0.000002587 -0.000001159 -0.000000558 8 7 -0.000000101 -0.000000325 0.000000324 9 7 -0.000000010 -0.000003036 -0.000001872 10 6 0.000001801 -0.000001772 -0.000000475 11 6 0.000001094 -0.000000846 0.000000387 12 6 0.000001440 0.000000797 0.000000666 13 6 -0.000000389 0.000000008 -0.000000169 14 6 -0.000000547 0.000001614 0.000000792 15 6 -0.000001777 0.000001230 0.000000370 16 6 -0.000000031 0.000000540 0.000000750 17 6 0.000000280 0.000000618 0.000000773 18 6 -0.000000158 0.000001377 0.000000374 19 6 -0.000000607 -0.000002612 -0.000002015 20 6 -0.000000365 -0.000000299 -0.000000312 21 6 0.000000502 -0.000000412 0.000000333 22 6 0.000000284 -0.000000805 -0.000000749 23 6 0.000000122 -0.000001635 -0.000001255 24 6 -0.000000392 -0.000001877 -0.000001182 25 6 -0.000000449 -0.000001129 -0.000000777 26 6 -0.000000239 0.000001100 0.000000384 27 6 -0.000000888 -0.000000045 0.000000048 28 6 -0.000000929 -0.000000039 -0.000000333 29 6 -0.000000824 0.000001062 0.000000501 30 6 -0.000000412 0.000001324 0.000000766 31 6 0.000000054 0.000001068 0.000000884 32 1 0.000002207 -0.000002336 -0.000000899 33 1 0.000001650 0.000000071 0.000000454 34 1 -0.000000264 -0.000000449 -0.000000264 35 1 -0.000000284 0.000001888 0.000001070 36 1 0.000000322 0.000001544 0.000000877 37 1 0.000000960 0.000000016 0.000000319 38 1 0.000000680 -0.000001191 -0.000000410 39 1 -0.000000982 -0.000002228 -0.000001752 40 1 -0.000000798 -0.000000940 -0.000000947 41 1 -0.000001064 -0.000000520 -0.000000685 42 1 -0.000000979 0.000000893 0.000000201 43 1 -0.000000028 0.000001860 0.000001104 44 1 0.000001363 0.000001101 0.000000864 45 1 0.000001075 0.000000063 0.000000383 46 1 -0.000001964 0.000000884 0.000000144 47 1 -0.000001906 0.000001960 0.000000729 48 1 -0.000001936 0.000001539 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003036 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 0.000000946 RMS 0.000000184 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= -3.31D-08 DEPred=-3.30D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.63D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00223 0.00367 0.00457 0.00732 Eigenvalues --- 0.00949 0.01115 0.01259 0.01407 0.01619 Eigenvalues --- 0.01756 0.01845 0.01945 0.02005 0.02074 Eigenvalues --- 0.02102 0.02139 0.02147 0.02174 0.02197 Eigenvalues --- 0.02210 0.02219 0.02236 0.02249 0.02266 Eigenvalues --- 0.02277 0.02336 0.02450 0.02461 0.02567 Eigenvalues --- 0.02820 0.02974 0.03408 0.04097 0.04449 Eigenvalues --- 0.04645 0.05140 0.05373 0.05485 0.05587 Eigenvalues --- 0.05924 0.05991 0.06385 0.06770 0.07493 Eigenvalues --- 0.08184 0.08418 0.08792 0.09073 0.12628 Eigenvalues --- 0.13293 0.14431 0.14681 0.15017 0.15484 Eigenvalues --- 0.15817 0.15866 0.15921 0.15938 0.15981 Eigenvalues --- 0.16000 0.16030 0.16183 0.16847 0.18390 Eigenvalues --- 0.19150 0.19351 0.20900 0.21701 0.21956 Eigenvalues --- 0.22183 0.22232 0.22797 0.23140 0.23232 Eigenvalues --- 0.23407 0.24126 0.24475 0.24657 0.24913 Eigenvalues --- 0.25237 0.25431 0.26042 0.26892 0.27767 Eigenvalues --- 0.28432 0.29610 0.29911 0.30457 0.32163 Eigenvalues --- 0.32833 0.33836 0.34122 0.34219 0.34487 Eigenvalues --- 0.34596 0.34672 0.34942 0.35366 0.35466 Eigenvalues --- 0.35503 0.35558 0.35568 0.35599 0.35701 Eigenvalues --- 0.35817 0.36014 0.36283 0.36824 0.37263 Eigenvalues --- 0.38268 0.39528 0.40640 0.41351 0.42117 Eigenvalues --- 0.42778 0.43780 0.44469 0.45654 0.45712 Eigenvalues --- 0.45953 0.47018 0.47090 0.47409 0.47935 Eigenvalues --- 0.48674 0.49558 0.49685 0.50164 0.51572 Eigenvalues --- 0.53254 0.53794 0.54373 0.56046 0.59606 Eigenvalues --- 0.62413 0.66915 1.27509 Eigenvalue 1 is 5.67D-06 Eigenvector: D16 D76 D75 D74 D73 1 0.24829 0.24413 0.23560 0.23121 0.22268 D66 D15 D14 D64 D19 1 -0.21390 0.20670 0.20604 -0.20461 0.20121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-1.78022202D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09707 0.00405 0.08503 0.01589 0.79796 Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91510 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92665 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14618 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15217 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.707968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.927267 6.676621 2 9 0 -2.008219 10.811963 2.835793 3 9 0 2.410646 9.471200 -0.001268 4 8 0 1.072973 8.393579 4.469784 5 7 0 1.117555 11.168661 5.085049 6 7 0 2.150449 10.905448 5.917306 7 7 0 2.702069 12.547910 4.464174 8 7 0 -0.511188 7.358211 6.486002 9 7 0 3.789602 4.282747 11.979351 10 6 0 3.071514 11.757074 5.506370 11 6 0 1.466670 12.143157 4.227419 12 6 0 -0.104996 10.395905 5.144848 13 6 0 -0.064653 9.168948 4.192746 14 6 0 -1.365124 8.318993 4.371653 15 6 0 -1.373246 7.103712 3.433128 16 6 0 -1.499126 7.858966 5.799889 17 6 0 -2.209184 7.235625 8.040159 18 6 0 -0.890798 7.007286 7.765124 19 6 0 2.997892 4.745104 11.268980 20 6 0 0.109870 6.429482 8.681377 21 6 0 -0.108311 6.399053 10.064159 22 6 0 0.832874 5.844374 10.916443 23 6 0 2.017661 5.316988 10.389950 24 6 0 2.251526 5.349761 9.010912 25 6 0 1.300903 5.903263 8.167524 26 6 0 0.061708 9.652645 2.750729 27 6 0 1.187194 9.326285 1.996231 28 6 0 1.312095 9.800864 0.700741 29 6 0 0.351368 10.601338 0.105450 30 6 0 -0.777131 10.933125 0.846804 31 6 0 -0.900391 10.457876 2.141108 32 1 0 4.041859 11.814073 5.978970 33 1 0 0.798864 12.522194 3.467283 34 1 0 0.906312 7.948042 5.319920 35 1 0 -2.219947 8.956323 4.135332 36 1 0 -2.757664 7.021952 8.945378 37 1 0 -1.011552 6.826221 10.485619 38 1 0 0.658284 5.826271 11.986003 39 1 0 3.170399 4.941409 8.606021 40 1 0 1.475852 5.925020 7.098393 41 1 0 1.960866 8.706608 2.429086 42 1 0 0.483676 10.955182 -0.909699 43 1 0 -1.560760 11.556276 0.432864 44 1 0 -0.945947 11.045301 4.899821 45 1 0 -0.211064 10.061043 6.177043 46 1 0 -0.493672 6.482371 3.614215 47 1 0 -2.269506 6.501836 3.599616 48 1 0 -1.364696 7.426076 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903361 0.000000 3 F 8.727878 5.419680 0.000000 4 O 4.649583 4.244084 4.789670 0.000000 5 N 5.471315 3.867408 5.515803 2.842818 0.000000 6 N 5.991644 5.176772 6.095431 3.092856 1.352332 7 N 7.660126 5.277494 5.430584 4.462336 2.190548 8 N 2.553210 5.243426 7.422028 2.765265 4.374357 9 N 9.348975 12.643181 13.128473 8.981794 10.103814 10 C 7.267296 5.816261 5.999669 4.047439 2.083674 11 C 6.607554 3.972852 5.090407 3.777972 1.344267 12 C 4.096375 3.021108 5.802245 2.419222 1.447535 13 C 4.035571 2.884141 4.879366 1.404329 2.488508 14 C 2.848836 2.997888 5.891219 2.441212 3.846198 15 C 3.717748 3.809347 5.631866 2.953371 5.045467 16 C 1.733372 4.214882 7.179070 2.944603 4.279263 17 C 1.718070 6.317911 9.539663 4.986080 5.938740 18 C 2.539663 6.326333 8.791317 4.078906 5.341659 19 C 8.191770 11.531980 12.235167 7.952720 9.112560 20 C 3.986147 7.606792 9.483350 4.745815 6.033972 21 C 4.704413 8.679440 10.821093 6.055626 7.003102 22 C 6.078719 9.901800 11.612047 6.936535 7.901534 23 C 6.760750 10.171909 11.197737 6.738413 7.949480 24 C 6.292542 9.279717 9.911153 5.592464 7.110407 25 C 4.975522 7.966992 8.982809 4.463956 6.104070 26 C 5.264976 2.373995 3.622695 2.358612 2.976939 27 C 6.429323 3.622536 2.346878 2.646025 3.597221 28 C 7.599618 4.074954 1.344734 4.030299 4.596833 29 C 7.843139 3.614801 2.351431 4.943917 5.070040 30 C 6.923252 2.342293 3.608099 4.795640 4.648444 31 C 5.599402 1.354713 4.065252 3.684863 3.639246 32 H 8.067300 6.891097 6.626700 4.774065 3.125253 33 H 6.766861 3.347146 4.892571 4.257417 2.133256 34 H 4.128517 4.781989 5.735684 0.974172 3.236074 35 H 2.848598 2.275308 6.230485 3.357360 4.115254 36 H 2.454012 7.228615 10.618509 6.048644 6.864012 37 H 4.432423 8.683278 11.343815 6.556839 7.249554 38 H 6.777508 10.756100 12.651124 7.953401 8.739292 39 H 7.115038 9.725071 9.756108 5.781447 7.442451 40 H 4.914908 7.361434 7.990896 3.628454 5.628294 41 H 6.571787 4.511271 2.587184 2.247396 3.718470 42 H 8.877322 4.500973 2.596279 5.987313 6.031946 43 H 7.362414 2.555052 4.506449 5.765061 5.382048 44 H 4.131468 2.333041 6.145338 3.360446 2.075467 45 H 3.541326 3.867505 6.737419 2.709967 2.045605 46 H 4.208565 4.652436 5.517235 2.615167 5.169209 47 H 3.467428 4.385075 6.609638 3.938027 5.954657 48 H 4.613155 3.475269 4.914438 3.347494 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471086 6.430068 0.000000 9 N 9.126631 11.223794 7.624445 0.000000 10 C 1.320036 1.359442 5.757206 9.913663 0.000000 11 C 2.203451 1.321396 5.648790 11.281601 2.088133 12 C 2.437900 3.601951 3.345336 9.962381 3.474722 13 C 3.300941 4.375592 2.955872 9.968022 4.273118 14 C 4.630124 5.868080 2.474425 10.036910 5.726407 15 C 5.748109 6.878265 3.182444 10.375489 6.760769 16 C 4.755443 6.435866 1.302892 8.885142 6.014328 17 C 6.081159 8.070219 2.305129 7.760293 7.399280 18 C 5.278189 7.382647 1.379640 6.862140 6.585011 19 C 8.204170 10.357445 6.482195 1.159830 9.076388 20 C 5.642545 7.870162 2.463315 5.387535 6.872789 21 C 6.527326 8.778753 3.726325 4.831195 7.719658 22 C 7.234766 9.490156 4.871039 3.508659 8.321083 23 C 7.159124 9.373871 5.079614 2.595309 8.150746 24 C 6.359738 8.525794 4.247544 3.509392 7.349003 25 C 5.550410 7.734946 2.868460 4.832156 6.669625 26 C 3.994942 4.276675 4.420961 11.309309 4.591416 27 C 4.335487 4.331796 5.188050 11.483575 4.666955 28 C 5.397730 4.862274 6.539125 12.798231 5.478720 29 C 6.091538 5.321034 7.209252 13.882924 6.156691 30 C 5.855039 5.272355 6.682162 13.748316 6.099386 31 C 4.875204 4.768920 5.351402 12.526743 5.365531 32 H 2.099246 2.151316 6.390777 9.632709 1.080819 33 H 3.231604 2.148637 6.123367 12.218360 3.147732 34 H 3.263586 5.011569 1.927940 8.129931 4.385383 35 H 5.106357 6.101956 3.316545 10.930949 6.141946 36 H 6.952721 8.968059 3.347873 7.718480 8.259992 37 H 6.892592 9.098709 4.065749 5.634854 8.110343 38 H 8.053178 10.292492 5.827908 3.491084 9.109541 39 H 6.621121 8.673701 4.887689 3.492364 7.488050 40 H 5.162820 7.232246 2.525349 5.645729 6.252481 41 H 4.127774 4.409826 4.938400 10.682808 4.473092 42 H 7.027702 6.027981 8.283981 14.885501 6.964615 43 H 6.654003 5.950337 7.440822 14.657830 6.873044 44 H 3.262284 3.969337 4.037278 10.875537 4.124865 45 H 2.521354 4.195804 2.736938 9.113770 3.755215 46 H 5.644397 6.908397 3.002426 9.651958 6.641784 47 H 6.655786 7.875216 3.486586 10.576252 7.731735 48 H 6.075147 6.861186 4.184984 11.331894 6.939174 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345456 1.553561 0.000000 14 C 4.760682 2.549376 1.563860 0.000000 15 C 5.838838 3.921349 2.560202 1.535514 0.000000 16 C 5.442693 2.967952 2.521245 1.506466 2.487531 17 C 7.220302 4.774705 4.810336 3.917150 4.684114 18 C 6.667097 4.355005 4.256428 3.668952 4.359844 19 C 10.327605 8.891820 8.889469 8.909642 9.277416 20 C 7.370531 5.318432 5.261457 4.931489 5.495301 21 C 8.339235 6.338332 6.492126 6.137619 6.787280 22 C 9.209746 7.409949 7.554234 7.334113 7.902715 23 C 9.212870 7.603431 7.588080 7.528291 7.942795 24 C 8.345540 6.779618 6.570052 6.589326 6.879461 25 C 7.381611 5.594368 5.322433 5.229922 5.568361 26 C 3.218257 2.512376 1.526219 2.538085 3.003635 27 C 3.604314 3.567581 2.533092 3.629269 3.682439 28 C 4.236471 4.702373 3.806423 4.779021 4.685257 29 C 4.540014 5.064188 4.350955 5.133803 5.126512 30 C 4.234073 4.383327 3.849062 4.427639 4.659274 31 C 3.577128 3.107885 2.563009 3.125080 3.625372 32 H 3.131745 4.461319 5.201031 6.635851 7.615259 33 H 1.080481 2.855222 3.537827 4.813277 5.837737 34 H 4.371104 2.654323 1.924553 2.489225 3.077216 35 H 4.873965 2.750370 2.166518 1.092136 2.154568 36 H 8.144377 5.732734 5.869362 4.953832 5.684030 37 H 8.577672 6.487551 6.781241 6.303488 7.067209 38 H 10.037538 8.262297 8.510638 8.263544 8.883165 39 H 8.598839 7.242890 6.914813 7.064625 7.216584 40 H 6.848928 5.128765 4.619416 4.608401 4.789659 41 H 3.910001 3.807477 2.725250 3.871179 3.833234 42 H 5.363538 6.108753 5.433806 6.185485 6.094434 43 H 4.889622 5.066410 4.698339 5.102189 5.372344 44 H 2.734617 1.090390 2.190282 2.808456 4.227280 45 H 3.309234 1.090326 2.180528 2.761526 4.198278 46 H 6.021915 4.220149 2.781448 2.169406 1.092019 47 H 6.795414 4.715572 3.510935 2.171637 1.092362 48 H 5.800456 4.242459 2.824761 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716960 3.034813 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243157 5.748856 10.259909 6.750087 27 C 4.882331 7.241223 6.555603 10.499987 7.365003 28 C 6.138016 8.535040 7.909635 11.835975 8.746548 29 C 6.585709 8.991332 8.551654 12.881148 9.539875 30 C 5.874077 8.213808 7.955394 12.695045 9.080204 31 C 4.527637 6.847966 6.598198 11.452092 7.747496 32 H 6.810100 8.017869 7.115241 8.890692 7.194259 33 H 5.698027 7.609689 7.193094 11.233224 8.048765 34 H 2.454473 4.196850 3.177050 7.072824 3.773557 35 H 2.120030 4.267153 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822899 2.753581 2.729187 4.584796 2.161083 38 H 6.859611 5.077236 4.648684 2.675222 3.403700 39 H 6.179886 5.875673 4.633388 2.675751 3.403951 40 H 3.778459 4.022946 2.686422 4.593757 2.150866 41 H 4.904321 7.144036 6.284345 9.742313 6.906709 42 H 7.650923 10.059153 9.629518 13.899876 10.611806 43 H 6.517581 8.772652 8.654721 13.586566 9.854592 44 H 3.356912 5.096187 4.951622 9.788387 6.059760 45 H 2.578855 3.930225 3.508485 8.030219 4.422999 46 H 2.771845 4.806178 4.202772 8.590957 5.103252 47 H 2.697497 4.501167 4.416761 9.468407 5.611680 48 H 3.440342 5.716550 5.412660 10.250086 6.538713 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006311 9.043037 8.998965 7.905694 6.703367 27 C 8.679774 9.582246 9.339093 8.133344 7.057964 28 C 10.062975 10.965584 10.699707 9.473848 8.422842 29 C 10.818798 11.821088 11.682115 10.511751 9.379262 30 C 10.293919 11.396716 11.420310 10.344050 9.121988 31 C 8.937347 10.064548 10.148258 9.122589 7.868156 32 H 7.952052 8.385317 8.109639 7.361066 6.873157 33 H 9.046248 10.004221 10.065971 9.180732 8.133545 34 H 5.092802 5.979288 5.819170 4.709998 3.527842 35 H 6.793352 8.061478 8.385841 7.534762 6.162478 36 H 2.942574 4.261896 5.272326 5.281335 4.281178 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240185 9.027734 8.652635 7.394142 6.420589 42 H 11.896819 12.887976 12.721022 11.531026 10.420447 43 H 11.021270 12.176237 12.283215 11.253322 9.998531 44 H 6.997116 8.149453 8.469831 7.717776 6.493593 45 H 5.341385 6.428998 6.724719 6.024229 4.851307 46 H 6.461982 7.449114 7.319528 6.159810 4.928335 47 H 6.817011 7.974521 8.117407 7.144868 5.828541 48 H 7.844302 8.946463 8.938410 7.825007 6.542896 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561916 5.495490 6.274099 7.041923 7.094918 33 H 3.048140 3.539581 3.914434 3.897673 3.446130 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758249 4.039955 4.998498 5.055460 4.099253 36 H 7.296786 8.316400 9.605172 10.031072 9.209055 37 H 8.304763 9.118910 10.487692 11.129104 10.479903 38 H 10.014355 10.598367 11.982570 12.807927 12.337833 39 H 8.132905 8.176158 9.463670 10.594406 10.568307 40 H 5.898913 6.138728 7.481907 8.487265 8.321022 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751991 3.992010 4.927438 4.986594 4.058082 45 H 3.461333 4.469249 5.690131 6.121478 5.430692 46 H 3.332371 3.678455 4.770904 5.476442 5.248631 47 H 4.010333 4.743114 5.667004 5.990333 5.426001 48 H 2.668839 3.205874 3.956876 4.271326 3.876165 31 32 33 34 35 31 C 0.000000 32 H 6.402678 0.000000 33 H 2.984563 4.162574 0.000000 34 H 4.434894 5.021175 4.936261 0.000000 35 H 2.823617 7.125724 4.719634 3.491902 0.000000 36 H 7.845580 8.831620 8.538799 5.237014 5.212243 37 H 9.101216 8.409847 9.218392 5.623267 6.806152 38 H 10.991050 9.131637 10.836223 7.000006 8.928296 39 H 9.423261 7.409072 9.460397 4.996438 8.072325 40 H 7.125166 6.520617 7.560818 2.753172 5.623830 41 H 3.366997 5.156409 4.121505 3.169295 4.522481 42 H 3.386794 7.800776 4.659703 6.930344 6.062784 43 H 2.135572 7.887654 3.963398 6.556609 4.571931 44 H 2.820930 5.160792 2.697730 3.633230 2.563464 45 H 4.113566 4.604314 3.797371 2.539284 3.069951 46 H 4.259120 7.388515 6.178325 2.649071 3.061377 47 H 4.433054 8.585716 6.758485 3.890601 2.512759 48 H 3.077191 7.833861 5.640297 3.743937 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726918 2.457520 0.000000 39 H 6.291721 4.957230 4.303252 0.000000 40 H 4.747344 4.297981 4.956500 2.472231 0.000000 41 H 8.219773 8.790839 10.066167 7.334454 5.456638 42 H 11.095005 12.212178 13.879313 11.572937 9.508758 43 H 9.718826 11.123531 13.085569 11.529997 9.239120 44 H 5.986333 7.000433 8.945713 8.242434 6.075862 45 H 4.835796 5.446896 7.241068 6.598854 4.560839 46 H 5.817053 6.899466 8.476101 6.381075 4.040936 47 H 5.393143 7.007475 8.908413 7.555898 5.157700 48 H 6.714366 8.125950 9.936999 8.086119 5.700455 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474772 5.983516 4.537929 0.000000 45 H 4.538608 7.176633 6.087118 1.772036 0.000000 46 H 3.518028 6.436385 6.083107 4.762107 4.410765 47 H 4.911946 6.909864 6.006497 4.907689 4.852656 48 H 3.563803 5.172624 4.574447 4.424439 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729769 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 3126.4902533326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4477976718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000047 -0.000005 -0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3098 1635. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3194 2685. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 0.000001937 0.000001253 2 9 0.000000373 0.000001731 0.000001199 3 9 -0.000001442 -0.000000464 -0.000000678 4 8 -0.000000326 -0.000000209 -0.000000366 5 7 0.000001500 -0.000000253 0.000000060 6 7 0.000001721 -0.000001398 -0.000000565 7 7 0.000002245 -0.000001380 -0.000000445 8 7 -0.000000282 0.000000230 0.000000105 9 7 -0.000000046 -0.000003215 -0.000001984 10 6 0.000001939 -0.000001492 -0.000000337 11 6 0.000001731 -0.000000513 0.000000233 12 6 0.000000930 0.000000332 0.000000520 13 6 0.000000039 0.000000459 0.000000326 14 6 -0.000000746 0.000001029 0.000000583 15 6 -0.000001562 0.000001338 0.000000392 16 6 -0.000000440 0.000001291 0.000000580 17 6 0.000000178 0.000001258 0.000000704 18 6 -0.000000092 0.000000376 0.000000367 19 6 -0.000000107 -0.000002394 -0.000001456 20 6 -0.000000039 -0.000000332 -0.000000240 21 6 0.000000381 -0.000000437 -0.000000134 22 6 0.000000392 -0.000001188 -0.000000469 23 6 -0.000000139 -0.000001817 -0.000001208 24 6 -0.000000471 -0.000001705 -0.000001325 25 6 -0.000000524 -0.000000945 -0.000000779 26 6 -0.000000310 0.000000520 0.000000377 27 6 -0.000000805 0.000000026 -0.000000304 28 6 -0.000001120 0.000000106 -0.000000068 29 6 -0.000000794 0.000000753 0.000000341 30 6 -0.000000280 0.000001426 0.000000624 31 6 -0.000000182 0.000001257 0.000000879 32 1 0.000002248 -0.000002375 -0.000000915 33 1 0.000001656 0.000000000 0.000000438 34 1 -0.000000490 -0.000000319 -0.000000285 35 1 -0.000000259 0.000001762 0.000001027 36 1 0.000000402 0.000001378 0.000000930 37 1 0.000000886 0.000000008 0.000000271 38 1 0.000000796 -0.000001220 -0.000000545 39 1 -0.000000994 -0.000002192 -0.000001643 40 1 -0.000000956 -0.000000934 -0.000000807 41 1 -0.000001043 -0.000000565 -0.000000601 42 1 -0.000000966 0.000000868 0.000000302 43 1 -0.000000053 0.000001919 0.000001171 44 1 0.000001414 0.000000861 0.000000911 45 1 0.000001224 0.000000266 0.000000387 46 1 -0.000002007 0.000000765 -0.000000003 47 1 -0.000001961 0.000001920 0.000000692 48 1 -0.000001861 0.000001531 0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003215 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000376 RMS 0.000000087 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= -2.96D-11 DEPred=-3.71D-11 R= 7.97D-01 Trust test= 7.97D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00057 0.00203 0.00371 Eigenvalues --- 0.00510 0.00808 0.00968 0.01253 0.01340 Eigenvalues --- 0.01524 0.01590 0.01726 0.01844 0.01912 Eigenvalues --- 0.02018 0.02089 0.02128 0.02143 0.02161 Eigenvalues --- 0.02179 0.02188 0.02209 0.02222 0.02241 Eigenvalues --- 0.02244 0.02267 0.02290 0.02359 0.02386 Eigenvalues --- 0.02506 0.02574 0.03140 0.03267 0.04021 Eigenvalues --- 0.04344 0.04997 0.05093 0.05434 0.05552 Eigenvalues --- 0.05867 0.05936 0.06541 0.06863 0.07740 Eigenvalues --- 0.08183 0.08382 0.08959 0.12140 0.12462 Eigenvalues --- 0.12924 0.13911 0.14271 0.14561 0.15375 Eigenvalues --- 0.15639 0.15754 0.15880 0.15971 0.15991 Eigenvalues --- 0.16000 0.16055 0.16195 0.16564 0.17595 Eigenvalues --- 0.18145 0.18588 0.19829 0.20618 0.21940 Eigenvalues --- 0.22066 0.22360 0.22682 0.22843 0.22981 Eigenvalues --- 0.23502 0.23722 0.24299 0.24695 0.24882 Eigenvalues --- 0.25072 0.25243 0.25964 0.26165 0.26713 Eigenvalues --- 0.28106 0.28745 0.29618 0.30645 0.31952 Eigenvalues --- 0.32245 0.32888 0.33852 0.34197 0.34486 Eigenvalues --- 0.34531 0.34741 0.34862 0.35258 0.35406 Eigenvalues --- 0.35478 0.35529 0.35546 0.35598 0.35682 Eigenvalues --- 0.35832 0.36055 0.36347 0.36470 0.37757 Eigenvalues --- 0.38149 0.39889 0.40034 0.41483 0.42427 Eigenvalues --- 0.43553 0.43590 0.43946 0.44977 0.45921 Eigenvalues --- 0.46330 0.46917 0.47175 0.47817 0.48261 Eigenvalues --- 0.49409 0.49767 0.50212 0.51925 0.52902 Eigenvalues --- 0.53828 0.55103 0.58010 0.61399 0.62401 Eigenvalues --- 0.68608 1.25283 4.25202 Eigenvalue 1 is 6.42D-13 Eigenvector: D17 D19 D18 D14 D74 1 0.32262 0.28021 0.24347 0.23133 -0.20843 D65 D66 D73 D63 D64 1 0.20629 0.20573 -0.19836 0.19626 0.19569 Eigenvalue 2 is 2.28D-07 Eigenvector: D15 D16 D13 D48 D49 1 0.33244 0.29548 0.21319 -0.19241 -0.17813 D52 D34 D35 D53 D33 1 -0.16699 -0.16540 -0.15385 -0.15271 -0.14789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-5.08622594D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.62590 0.36945 0.00318 -0.04597 0.04743 Iteration 1 RMS(Cart)= 0.00011043 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 3.27560 0.00000 0.00000 0.00001 0.00001 3.27561 R2 3.24668 0.00000 0.00000 0.00002 0.00002 3.24670 R3 2.56004 0.00000 0.00000 -0.00001 -0.00001 2.56003 R4 2.54118 0.00000 0.00000 0.00001 0.00001 2.54119 R5 2.65380 0.00000 0.00000 0.00002 0.00002 2.65382 R6 1.84092 0.00000 0.00000 -0.00002 -0.00002 1.84090 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55555 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54028 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 -0.00001 -0.00001 2.49707 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60714 0.00000 0.00000 -0.00002 -0.00002 2.60712 R15 2.19176 0.00000 0.00000 -0.00001 -0.00001 2.19175 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04246 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 -0.00002 -0.00002 2.93579 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00001 0.00001 2.06042 R21 2.95527 0.00000 0.00000 -0.00001 -0.00001 2.95525 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00001 0.00001 2.84682 R25 2.06384 0.00000 0.00000 0.00002 0.00002 2.06385 R26 2.06362 0.00000 0.00000 0.00001 0.00001 2.06363 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00003 0.00003 2.71269 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 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-0.00001 -0.00001 0.00074 D123 -0.00872 0.00000 0.00000 0.00001 0.00001 -0.00871 D124 -3.13978 0.00000 0.00000 -0.00004 -0.00003 -3.13981 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000508 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-4.691099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992823 7.927517 6.676704 2 9 0 -2.008236 10.811870 2.835762 3 9 0 2.410739 9.471284 -0.001210 4 8 0 1.072997 8.393563 4.469781 5 7 0 1.117498 11.168718 5.085026 6 7 0 2.150420 10.905591 5.917286 7 7 0 2.701941 12.547957 4.463987 8 7 0 -0.511198 7.358205 6.486034 9 7 0 3.789542 4.282478 11.979275 10 6 0 3.071450 11.757192 5.506218 11 6 0 1.466558 12.143137 4.227297 12 6 0 -0.105014 10.395901 5.144851 13 6 0 -0.064633 9.168951 4.192754 14 6 0 -1.365100 8.319004 4.371678 15 6 0 -1.373192 7.103666 3.433227 16 6 0 -1.499104 7.859037 5.799939 17 6 0 -2.209157 7.235796 8.040224 18 6 0 -0.890796 7.007344 7.765165 19 6 0 2.997848 4.744920 11.268948 20 6 0 0.109851 6.429469 8.681396 21 6 0 -0.108333 6.398986 10.064175 22 6 0 0.832839 5.844249 10.916440 23 6 0 2.017625 5.316876 10.389929 24 6 0 2.251499 5.349717 9.010893 25 6 0 1.300878 5.903258 8.167523 26 6 0 0.061747 9.652653 2.750744 27 6 0 1.187266 9.326340 1.996271 28 6 0 1.312162 9.800921 0.700785 29 6 0 0.351415 10.601347 0.105461 30 6 0 -0.777104 10.933099 0.846805 31 6 0 -0.900372 10.457857 2.141109 32 1 0 4.041814 11.814270 5.978775 33 1 0 0.798730 12.522104 3.467149 34 1 0 0.906347 7.947982 5.319887 35 1 0 -2.219935 8.956320 4.135322 36 1 0 -2.757608 7.022213 8.945480 37 1 0 -1.011570 6.826147 10.485649 38 1 0 0.658247 5.826086 11.986001 39 1 0 3.170385 4.941395 8.605995 40 1 0 1.475849 5.925095 7.098400 41 1 0 1.960963 8.706711 2.429143 42 1 0 0.483709 10.955184 -0.909690 43 1 0 -1.560762 11.556200 0.432842 44 1 0 -0.945963 11.045267 4.899745 45 1 0 -0.211105 10.061076 6.177059 46 1 0 -0.493600 6.482360 3.614367 47 1 0 -2.269432 6.501765 3.599751 48 1 0 -1.364643 7.425931 2.389606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903238 0.000000 3 F 8.727900 5.419679 0.000000 4 O 4.649581 4.244082 4.789655 0.000000 5 N 5.471157 3.867395 5.515756 2.842885 0.000000 6 N 5.991543 5.176775 6.095376 3.092959 1.352339 7 N 7.659956 5.277394 5.430351 4.462340 2.190536 8 N 2.553220 5.243417 7.422073 2.765306 4.374413 9 N 9.349013 12.643220 13.128474 8.981822 10.103999 10 C 7.267177 5.816200 5.999474 4.047470 2.083659 11 C 6.607354 3.972762 5.090240 3.777961 1.344260 12 C 4.096210 3.021122 5.802230 2.419253 1.447536 13 C 4.035525 2.884130 4.879366 1.404341 2.488504 14 C 2.848840 2.997840 5.891253 2.441209 3.846171 15 C 3.717806 3.809334 5.631972 2.953324 5.045457 16 C 1.733380 4.214829 7.179104 2.944612 4.279217 17 C 1.718079 6.317840 9.539681 4.986083 5.938662 18 C 2.539682 6.326303 8.791344 4.078927 5.341669 19 C 8.191811 11.532016 12.235182 7.952755 9.112727 20 C 3.986166 7.606784 9.483374 4.745842 6.034046 21 C 4.704428 8.679466 10.821124 6.055668 7.003209 22 C 6.078737 9.901834 11.612072 6.936576 7.901670 23 C 6.760775 10.171920 11.197742 6.738433 7.949609 24 C 6.292567 9.279693 9.911139 5.592456 7.110497 25 C 4.975544 7.966956 8.982806 4.463950 6.104137 26 C 5.264946 2.373993 3.622693 2.358607 2.976901 27 C 6.429332 3.622538 2.346876 2.646013 3.597171 28 C 7.599615 4.074946 1.344742 4.030284 4.596774 29 C 7.843120 3.614805 2.351433 4.943914 5.069996 30 C 6.923197 2.342292 3.608099 4.795631 4.648392 31 C 5.599339 1.354707 4.065257 3.684862 3.639199 32 H 8.067222 6.891041 6.626479 4.774115 3.125244 33 H 6.766635 3.347030 4.892402 4.257386 2.133258 34 H 4.128547 4.782001 5.735654 0.974164 3.236184 35 H 2.848582 2.275245 6.230507 3.357374 4.115228 36 H 2.454027 7.228535 10.618523 6.048638 6.863896 37 H 4.432431 8.683324 11.343860 6.556896 7.249661 38 H 6.777533 10.756164 12.651164 7.953460 8.739456 39 H 7.115070 9.725029 9.756072 5.781415 7.442521 40 H 4.914931 7.361352 7.990866 3.628397 5.628293 41 H 6.571827 4.511272 2.587177 2.247387 3.718418 42 H 8.877298 4.500971 2.596294 5.987309 6.031908 43 H 7.362334 2.555051 4.506450 5.765053 5.382010 44 H 4.131293 2.333007 6.145261 3.360447 2.075438 45 H 3.541140 3.867511 6.737428 2.710040 2.045628 46 H 4.208623 4.652419 5.517359 2.615083 5.169181 47 H 3.467522 4.385078 6.609762 3.937980 5.954645 48 H 4.613218 3.475321 4.914567 3.347466 5.237821 6 7 8 9 10 6 N 0.000000 7 N 2.261331 0.000000 8 N 4.471201 6.430122 0.000000 9 N 9.126886 11.224106 7.624444 0.000000 10 C 1.320037 1.359445 5.757299 9.914004 0.000000 11 C 2.203463 1.321391 5.648804 11.281816 2.088126 12 C 2.437914 3.601932 3.345348 9.962472 3.474712 13 C 3.300968 4.375521 2.955902 9.968059 4.273078 14 C 4.630142 5.867997 2.474426 10.036902 5.726368 15 C 5.748133 6.878189 3.182367 10.375349 6.760728 16 C 4.755448 6.435800 1.302888 8.885141 6.014304 17 C 6.081133 8.070156 2.305115 7.760322 7.399259 18 C 5.278256 7.382678 1.379628 6.862155 6.585081 19 C 8.204407 10.357723 6.482200 1.159826 9.076697 20 C 5.642685 7.870283 2.463303 5.387551 6.872951 21 C 6.527491 8.778928 3.726324 4.831215 7.719868 22 C 7.234966 9.490384 4.871035 3.508681 8.321344 23 C 7.159323 9.374092 5.079603 2.595320 8.151003 24 C 6.359902 8.525955 4.247520 3.509397 7.349204 25 C 5.550552 7.735062 2.868431 4.832166 6.669784 26 C 3.994921 4.276519 4.420990 11.309334 4.591300 27 C 4.335442 4.331591 5.188093 11.483586 4.666789 28 C 5.397671 4.862035 6.539160 12.798240 5.478529 29 C 6.091494 5.320810 7.209285 13.882949 6.156521 30 C 5.854992 5.272147 6.682177 13.748342 6.099232 31 C 4.875173 4.768746 5.351418 12.526775 5.365407 32 H 2.099250 2.151310 6.390912 9.633148 1.080821 33 H 3.231617 2.148620 6.123351 12.218538 3.147721 34 H 3.263749 5.011636 1.927996 8.129955 4.385484 35 H 5.106374 6.101864 3.316565 10.930975 6.141905 36 H 6.952649 8.967960 3.347854 7.718499 8.259932 37 H 6.892749 9.098884 4.065757 5.634877 8.110548 38 H 8.053401 10.292761 5.827918 3.491100 9.109839 39 H 6.621263 8.673837 4.887663 3.492355 7.488224 40 H 5.162889 7.232270 2.525302 5.645734 6.252547 41 H 4.127725 4.409627 4.938463 10.682817 4.472919 42 H 7.027659 6.027760 8.284011 14.885529 6.964445 43 H 6.653968 5.950156 7.440826 14.657861 6.872913 44 H 3.262283 3.969278 4.037297 10.875664 4.124834 45 H 2.521406 4.195835 2.736976 9.113895 3.755264 46 H 5.644400 6.908314 3.002314 9.651760 6.641727 47 H 6.655805 7.875144 3.486475 10.576049 7.731698 48 H 6.075215 6.861146 4.184935 11.331755 6.939165 11 12 13 14 15 11 C 0.000000 12 C 2.522811 0.000000 13 C 3.345373 1.553552 0.000000 14 C 4.760580 2.549335 1.563853 0.000000 15 C 5.838750 3.921319 2.560198 1.535514 0.000000 16 C 5.442597 2.967879 2.521234 1.506471 2.487521 17 C 7.220201 4.774607 4.810311 3.917142 4.684092 18 C 6.667084 4.354977 4.256432 3.668947 4.359779 19 C 10.327793 8.891901 8.889508 8.909642 9.277295 20 C 7.370594 5.318449 5.261474 4.931479 5.495201 21 C 8.339346 6.338382 6.492164 6.137626 6.787187 22 C 9.209898 7.410016 7.554273 7.334115 7.902605 23 C 9.213010 7.603482 7.588100 7.528277 7.942668 24 C 8.345626 6.779632 6.570044 6.589292 6.879323 25 C 7.381661 5.594365 5.322421 5.229886 5.568231 26 C 3.218106 2.512364 1.526216 2.538098 3.003693 27 C 3.604140 3.567562 2.533094 3.629306 3.682536 28 C 4.236283 4.702351 3.806416 4.779044 4.685355 29 C 4.539844 5.064186 4.350956 5.133822 5.126604 30 C 4.233903 4.383319 3.849053 4.427636 4.659341 31 C 3.576968 3.107876 2.563003 3.125076 3.625427 32 H 3.131736 4.461321 5.201009 6.635839 7.615242 33 H 1.080479 2.855201 3.537730 4.813146 5.837625 34 H 4.371146 2.654392 1.924577 2.489223 3.077118 35 H 4.873858 2.750352 2.166526 1.092144 2.154585 36 H 8.144244 5.732610 5.869328 4.953828 5.684028 37 H 8.577790 6.487613 6.781294 6.303511 7.067139 38 H 10.037729 8.262392 8.510699 8.263564 8.883068 39 H 8.598902 7.242885 6.914786 7.064581 7.216442 40 H 6.848895 5.128702 4.619358 4.608341 4.789526 41 H 3.909835 3.807452 2.725258 3.871234 3.833345 42 H 5.363381 6.108752 5.433806 6.185498 6.094523 43 H 4.889483 5.066411 4.698329 5.102171 5.372388 44 H 2.734550 1.090390 2.190237 2.808387 4.227224 45 H 3.309245 1.090329 2.180552 2.761507 4.198254 46 H 6.021818 4.220092 2.781423 2.169400 1.092023 47 H 6.795330 4.715542 3.510936 2.171646 1.092364 48 H 5.800417 4.242495 2.824799 2.173981 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431354 0.000000 18 C 2.226552 1.365988 0.000000 19 C 7.735009 6.613775 5.702333 0.000000 20 C 3.596553 2.537531 1.474691 4.227725 0.000000 21 C 4.716959 3.034813 2.503556 3.719647 1.400218 22 C 5.972931 4.411662 3.775478 2.453579 2.420870 23 C 6.316484 5.202793 4.266847 1.435494 2.792231 24 C 5.538405 4.939326 3.764782 2.453900 2.420968 25 C 4.155770 3.756622 2.486832 3.720254 1.399825 26 C 3.866640 6.243141 5.748863 10.259939 6.750101 27 C 4.882361 7.241232 6.555626 10.500008 7.365024 28 C 6.138037 8.535041 7.909650 11.835994 8.746564 29 C 6.585724 8.991325 8.551668 12.881180 9.539894 30 C 5.874068 8.213775 7.955388 12.695073 9.080209 31 C 4.527624 6.847930 6.598192 11.452126 7.747503 32 H 6.810112 8.017896 7.115362 8.891092 7.194483 33 H 5.697907 7.609563 7.193053 11.233377 8.048796 34 H 2.454497 4.196881 3.177091 7.072857 3.773596 35 H 2.120042 4.267151 4.329074 9.790290 5.699094 36 H 3.489777 1.079771 2.208699 6.611342 2.939967 37 H 4.822907 2.753567 2.729185 4.584811 2.161080 38 H 6.859622 5.077248 4.648694 2.675223 3.403708 39 H 6.179863 5.875700 4.633393 2.675760 3.403956 40 H 3.778422 4.022964 2.686419 4.593775 2.150865 41 H 4.904373 7.144069 6.284387 9.742335 6.906744 42 H 7.650934 10.059142 9.629529 13.899910 10.611824 43 H 6.517557 8.772604 8.654705 13.586598 9.854591 44 H 3.356840 5.096110 4.951616 9.788502 6.059804 45 H 2.578786 3.930116 3.508468 8.030332 4.423041 46 H 2.771822 4.806143 4.202678 8.590781 5.103110 47 H 2.697484 4.501137 4.416665 9.468227 5.611535 48 H 3.440354 5.716541 5.412614 10.249969 6.538631 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407649 1.399662 0.000000 24 C 2.789117 2.426575 1.399113 0.000000 25 C 2.414313 2.789101 2.407625 1.386131 0.000000 26 C 8.006345 9.043070 8.998977 7.905678 6.703351 27 C 8.679807 9.582275 9.339101 8.133329 7.057957 28 C 10.063003 10.965610 10.699713 9.473830 8.422831 29 C 10.818835 11.821125 11.682131 10.511739 9.379252 30 C 10.293947 11.396747 11.420319 10.344028 9.121964 31 C 8.937378 10.064582 10.148272 9.122571 7.868134 32 H 7.952328 8.385655 8.109979 7.361346 6.873385 33 H 9.046330 10.004340 10.066076 9.180782 8.133559 34 H 5.092860 5.979339 5.819191 4.709983 3.527830 35 H 6.793388 8.061512 8.385856 7.534753 6.162464 36 H 2.942541 4.261876 5.272330 5.281352 4.281190 37 H 1.084409 2.133435 3.385717 3.873289 3.401889 38 H 2.146922 1.083870 2.157464 3.408320 3.872945 39 H 3.873093 3.408434 2.156911 1.083984 2.147671 40 H 3.395589 3.872651 3.390814 2.142504 1.083567 41 H 8.240224 9.027766 8.652648 7.394137 6.420598 42 H 11.896855 12.888013 12.721038 11.531015 10.420438 43 H 11.021297 12.176269 12.283225 11.253298 9.998502 44 H 6.997206 8.149561 8.469914 7.717810 6.493607 45 H 5.341455 6.429089 6.724801 6.024279 4.851340 46 H 6.461842 7.448952 7.319348 6.159622 4.928158 47 H 6.816868 7.974355 8.117225 7.144683 5.828368 48 H 7.844230 8.946370 8.938290 7.824870 6.542772 26 27 28 29 30 26 C 0.000000 27 C 1.393737 0.000000 28 C 2.405795 1.385319 0.000000 29 C 2.825146 2.428879 1.384965 0.000000 30 C 2.442989 2.785982 2.380794 1.390398 0.000000 31 C 1.394876 2.378978 2.720552 2.394039 1.384295 32 H 5.561808 5.495324 6.273894 7.041736 7.094755 33 H 3.047971 3.539400 3.914233 3.897479 3.445924 34 H 3.196835 3.609046 4.993413 5.876950 5.635015 35 H 2.758262 4.039984 4.998510 5.055466 4.099239 36 H 7.296763 8.316402 9.605168 10.031060 9.209016 37 H 8.304813 9.118958 10.487734 11.129159 10.479950 38 H 10.014410 10.598413 11.982613 12.807986 12.337889 39 H 8.132869 8.176121 9.463632 10.594372 10.568265 40 H 5.898855 6.138686 7.481864 8.487219 8.320958 41 H 2.145985 1.081630 2.146033 3.402908 3.867506 42 H 3.908122 3.404811 2.147624 1.083159 2.162270 43 H 3.410087 3.868881 3.377349 2.162254 1.083393 44 H 2.751919 3.991934 4.927351 4.986523 4.058007 45 H 3.461343 4.469258 5.690132 6.121489 5.430689 46 H 3.332419 3.678555 4.771015 5.476543 5.248700 47 H 4.010400 4.743220 5.667120 5.990449 5.426092 48 H 2.668952 3.206011 3.957016 4.271468 3.876295 31 32 33 34 35 31 C 0.000000 32 H 6.402557 0.000000 33 H 2.984367 4.162558 0.000000 34 H 4.434899 5.021302 4.936275 0.000000 35 H 2.823605 7.125707 4.719492 3.491931 0.000000 36 H 7.845537 8.831608 8.538645 5.237036 5.212244 37 H 9.101265 8.410112 9.218484 5.623345 6.806206 38 H 10.991110 9.132013 10.836384 7.000077 8.928352 39 H 9.423224 7.409325 9.460424 4.996392 8.072304 40 H 7.125102 6.520746 7.560754 2.753091 5.623786 41 H 3.367003 5.156235 4.121342 3.169273 4.522527 42 H 3.386796 7.800583 4.659528 6.930334 6.062779 43 H 2.135568 7.887511 3.963230 6.556606 4.571897 44 H 2.820851 5.160775 2.697653 3.633283 2.563405 45 H 4.113564 4.604381 3.797372 2.539412 3.069947 46 H 4.259169 7.388482 6.178211 2.648905 3.061389 47 H 4.433128 8.585703 6.758379 3.890499 2.512793 48 H 3.077316 7.833865 5.640236 3.743859 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336496 0.000000 38 H 4.726897 2.457532 0.000000 39 H 6.291753 4.957231 4.303250 0.000000 40 H 4.747371 4.297977 4.956503 2.472238 0.000000 41 H 8.219800 8.790891 10.066212 7.334427 5.456619 42 H 11.094989 12.212230 13.879372 11.572906 9.508714 43 H 9.718770 11.123576 13.085629 11.529953 9.239048 44 H 5.986234 7.000543 8.945858 8.242443 6.075806 45 H 4.835652 5.446968 7.241183 6.598890 4.560814 46 H 5.817039 6.899348 8.475949 6.380886 4.040762 47 H 5.393145 7.007356 8.908257 7.555715 5.157540 48 H 6.714375 8.125905 9.936921 8.085968 5.700320 41 42 43 44 45 41 H 0.000000 42 H 4.287856 0.000000 43 H 4.950489 2.518625 0.000000 44 H 4.474700 5.983445 4.537869 0.000000 45 H 4.538619 7.176643 6.087117 1.772055 0.000000 46 H 3.518149 6.436488 6.083156 4.762032 4.410715 47 H 4.912062 6.909977 6.006566 4.907644 4.852621 48 H 3.563932 5.172754 4.574550 4.424442 4.755990 46 47 48 46 H 0.000000 47 H 1.775998 0.000000 48 H 1.774565 1.771208 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319539 0.0729760 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 3126.4945753163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4521191970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000201 0.000056 -0.000035 Rot= 1.000000 -0.000001 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3673 3672. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3673 3672. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000008161 -0.000004198 0.000004852 2 9 -0.000001842 0.000005177 0.000002579 3 9 -0.000004742 0.000001135 0.000001949 4 8 -0.000002464 0.000008673 -0.000004628 5 7 -0.000004486 -0.000011846 0.000005569 6 7 0.000000767 0.000000870 -0.000013931 7 7 0.000010753 -0.000007591 -0.000000606 8 7 0.000004322 0.000002711 -0.000008524 9 7 0.000006524 -0.000005844 0.000004891 10 6 0.000007502 0.000007204 0.000007608 11 6 0.000001734 0.000006411 0.000001853 12 6 0.000004019 0.000008457 -0.000002556 13 6 0.000006199 -0.000008594 0.000004418 14 6 -0.000005649 -0.000001223 -0.000000892 15 6 -0.000000172 -0.000003243 0.000000004 16 6 -0.000005561 0.000003941 -0.000004408 17 6 -0.000000950 0.000005472 0.000003372 18 6 -0.000005079 -0.000002582 0.000003705 19 6 -0.000013982 0.000004147 -0.000016339 20 6 0.000000326 0.000000441 -0.000000311 21 6 0.000001090 -0.000002531 0.000001884 22 6 0.000001734 -0.000001834 0.000001334 23 6 0.000004267 -0.000004520 0.000003770 24 6 0.000000616 -0.000002536 -0.000000583 25 6 0.000002774 0.000001074 0.000002440 26 6 -0.000002756 0.000000836 -0.000000616 27 6 -0.000005859 0.000002865 0.000002069 28 6 0.000004919 -0.000001028 -0.000009236 29 6 -0.000003407 0.000000911 0.000007475 30 6 -0.000001921 0.000002646 -0.000003001 31 6 0.000004592 -0.000006326 -0.000001841 32 1 0.000000957 -0.000003211 -0.000000898 33 1 -0.000000922 -0.000000710 -0.000000172 34 1 -0.000004211 -0.000000493 0.000005512 35 1 0.000004625 -0.000002184 0.000002247 36 1 -0.000002209 0.000000799 0.000000853 37 1 0.000000504 0.000000281 0.000000940 38 1 0.000000143 -0.000000187 -0.000003169 39 1 -0.000003081 -0.000002047 -0.000001732 40 1 -0.000001497 -0.000002777 -0.000002022 41 1 -0.000000138 -0.000002621 0.000000014 42 1 0.000000401 0.000000709 -0.000000637 43 1 0.000000709 0.000002192 0.000001446 44 1 -0.000001822 -0.000000088 0.000005650 45 1 0.000002447 0.000000882 -0.000002680 46 1 -0.000004093 0.000001965 -0.000000545 47 1 -0.000001475 0.000003649 0.000001154 48 1 -0.000001767 0.000004768 0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016339 RMS 0.000004440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011349 RMS 0.000002612 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= 5.00D-09 DEPred=-4.69D-11 R=-1.07D+02 Trust test=-1.07D+02 RLast= 5.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00074 0.00205 0.00445 Eigenvalues --- 0.00503 0.00813 0.00940 0.01238 0.01411 Eigenvalues --- 0.01624 0.01685 0.01871 0.01939 0.02033 Eigenvalues --- 0.02069 0.02136 0.02147 0.02166 0.02178 Eigenvalues --- 0.02186 0.02204 0.02212 0.02238 0.02246 Eigenvalues --- 0.02258 0.02302 0.02321 0.02384 0.02509 Eigenvalues --- 0.02564 0.02718 0.03203 0.03981 0.04145 Eigenvalues --- 0.04435 0.04665 0.05004 0.05255 0.05536 Eigenvalues --- 0.05553 0.05579 0.05968 0.06513 0.07282 Eigenvalues --- 0.07388 0.08312 0.08672 0.08875 0.11509 Eigenvalues --- 0.13383 0.14027 0.14336 0.14469 0.14987 Eigenvalues --- 0.15346 0.15733 0.15866 0.15934 0.15941 Eigenvalues --- 0.16000 0.16010 0.16039 0.16343 0.17026 Eigenvalues --- 0.18078 0.18473 0.18927 0.20742 0.21269 Eigenvalues --- 0.21769 0.21993 0.22491 0.22598 0.22849 Eigenvalues --- 0.22924 0.23309 0.24157 0.24370 0.24728 Eigenvalues --- 0.24821 0.25156 0.25353 0.25926 0.26869 Eigenvalues --- 0.27431 0.28826 0.29367 0.29801 0.31355 Eigenvalues --- 0.31593 0.32202 0.33948 0.34139 0.34515 Eigenvalues --- 0.34536 0.34648 0.34780 0.34997 0.35308 Eigenvalues --- 0.35412 0.35519 0.35522 0.35568 0.35589 Eigenvalues --- 0.35693 0.35830 0.36074 0.36648 0.36914 Eigenvalues --- 0.37004 0.38703 0.39714 0.41103 0.41700 Eigenvalues --- 0.42218 0.42731 0.43713 0.44806 0.45749 Eigenvalues --- 0.45881 0.46053 0.46481 0.47102 0.47398 Eigenvalues --- 0.48045 0.48436 0.49485 0.49701 0.51387 Eigenvalues --- 0.52741 0.53732 0.54510 0.55855 0.59275 Eigenvalues --- 0.62657 0.66015 1.26974 Eigenvalue 1 is 3.98D-09 Eigenvector: D65 D67 D63 D75 D76 1 0.29556 0.27770 0.27718 -0.23487 -0.22885 D73 D74 D66 D68 D64 1 -0.22247 -0.21645 0.18449 0.16663 0.16611 Eigenvalue 2 is 1.75D-07 Eigenvector: D15 D16 D75 D73 D76 1 0.30179 0.29609 -0.27067 -0.26285 -0.25055 D74 D18 D19 D14 D6 1 -0.24273 0.22758 0.22188 0.20753 -0.16313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-3.31829046D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00523 0.09771 0.26692 0.00545 0.62468 Iteration 1 RMS(Cart)= 0.00008776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27561 0.00000 -0.00001 -0.00001 -0.00002 3.27559 R2 3.24670 -0.00001 -0.00002 0.00000 -0.00002 3.24668 R3 2.56003 0.00000 0.00001 0.00000 0.00001 2.56004 R4 2.54119 0.00000 -0.00001 0.00000 -0.00001 2.54118 R5 2.65382 -0.00001 -0.00002 0.00000 -0.00002 2.65380 R6 1.84090 0.00001 0.00002 0.00001 0.00002 1.84092 R7 2.55555 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54028 0.00001 0.00001 0.00000 0.00002 2.54030 R9 2.73545 0.00000 0.00000 0.00001 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49707 0.00001 0.00001 0.00000 0.00001 2.49708 R13 2.46210 0.00000 0.00001 0.00000 0.00001 2.46211 R14 2.60712 0.00001 0.00002 0.00000 0.00002 2.60714 R15 2.19175 0.00001 0.00001 0.00000 0.00001 2.19176 R16 2.04246 0.00000 0.00000 0.00000 -0.00001 2.04245 R17 2.04181 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00002 0.00000 0.00002 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 -0.00001 0.00000 0.00000 2.06042 R21 2.95525 0.00000 0.00001 -0.00001 0.00000 2.95526 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84682 0.00000 -0.00001 0.00000 -0.00001 2.84680 R25 2.06385 -0.00001 -0.00002 0.00000 -0.00002 2.06384 R26 2.06363 0.00000 -0.00001 0.00000 -0.00001 2.06361 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 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 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71269 -0.00001 -0.00003 0.00000 -0.00003 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04822 0.00000 -0.00001 0.00000 -0.00001 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61941 0.00000 0.00000 0.00000 -0.00001 2.61940 R41 2.04843 0.00000 -0.00001 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 -0.00001 0.00000 -0.00001 2.63593 R45 2.61787 0.00000 0.00001 0.00000 0.00001 2.61789 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61720 0.00000 0.00000 0.00000 -0.00001 2.61720 R48 2.62747 0.00000 -0.00001 0.00000 0.00000 2.62747 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04732 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56325 0.00001 0.00002 0.00000 0.00002 1.56328 A2 1.86096 -0.00001 -0.00003 0.00001 -0.00002 1.86094 A3 1.91281 -0.00001 -0.00002 0.00000 -0.00002 1.91279 A4 2.11268 0.00000 -0.00001 0.00000 -0.00001 2.11268 A5 2.25579 0.00001 0.00003 0.00000 0.00003 2.25583 A6 1.78826 0.00001 0.00002 0.00000 0.00003 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00001 1.78569 A8 1.95775 0.00000 -0.00001 -0.00001 -0.00001 1.95774 A9 2.00905 0.00000 -0.00001 0.00000 -0.00001 2.00903 A10 2.12274 0.00000 0.00000 0.00000 -0.00001 2.12273 A11 2.15138 0.00000 0.00002 0.00000 0.00002 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14438 0.00000 -0.00002 0.00000 -0.00002 2.14436 A14 2.20983 0.00000 0.00002 0.00000 0.00002 2.20985 A15 1.95451 0.00000 0.00000 0.00001 0.00000 1.95451 A16 1.90087 0.00000 0.00004 0.00000 0.00005 1.90091 A17 1.86006 0.00000 -0.00003 -0.00001 -0.00004 1.86003 A18 1.93117 0.00000 0.00005 0.00001 0.00007 1.93123 A19 1.91791 0.00000 -0.00004 -0.00002 -0.00006 1.91785 A20 1.89720 0.00000 -0.00003 0.00000 -0.00002 1.89718 A21 1.91370 -0.00001 -0.00003 -0.00001 -0.00004 1.91366 A22 1.92943 0.00000 0.00001 0.00001 0.00002 1.92945 A23 1.86951 0.00000 0.00002 0.00000 0.00002 1.86952 A24 1.91506 0.00001 0.00003 -0.00001 0.00002 1.91508 A25 1.90804 0.00000 0.00000 0.00001 0.00001 1.90805 A26 1.92752 -0.00001 -0.00002 0.00000 -0.00003 1.92750 A27 1.94403 0.00000 0.00000 0.00002 0.00002 1.94404 A28 1.92665 0.00000 0.00001 0.00001 0.00002 1.92667 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00003 1.88488 A30 1.91485 0.00000 0.00002 -0.00001 0.00001 1.91485 A31 1.90231 0.00000 -0.00001 0.00000 -0.00001 1.90230 A32 1.88991 0.00000 0.00000 -0.00001 -0.00001 1.88991 A33 1.92271 0.00000 0.00001 -0.00001 0.00001 1.92271 A34 1.92546 0.00000 -0.00001 0.00000 -0.00001 1.92545 A35 1.92877 -0.00001 -0.00004 0.00000 -0.00003 1.92874 A36 1.89871 0.00000 0.00001 0.00000 0.00001 1.89873 A37 1.89657 0.00000 0.00001 0.00000 0.00002 1.89659 A38 1.89088 0.00000 0.00001 0.00000 0.00001 1.89089 A39 1.98475 0.00000 -0.00001 0.00000 -0.00001 1.98475 A40 2.14616 0.00000 0.00001 0.00000 0.00001 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15217 A42 1.92597 0.00000 -0.00001 0.00000 -0.00001 1.92596 A43 2.10984 0.00000 -0.00001 -0.00001 -0.00002 2.10983 A44 2.24716 0.00000 0.00002 0.00001 0.00003 2.24719 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20846 0.00000 -0.00001 -0.00001 -0.00001 2.20844 A48 2.11340 0.00000 0.00000 -0.00001 -0.00001 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00001 2.09044 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09932 0.00000 -0.00001 0.00000 -0.00001 2.09931 A56 2.09583 0.00000 0.00001 0.00000 0.00001 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 -0.00001 2.09297 A59 2.09835 0.00000 0.00000 0.00000 0.00001 2.09836 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09558 0.00000 0.00001 0.00000 0.00001 2.09559 A62 2.09962 0.00000 -0.00001 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00001 0.00000 2.08521 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 -0.00001 2.09917 A67 2.13978 0.00000 0.00001 0.00001 0.00001 2.13979 A68 2.04381 0.00000 -0.00001 0.00000 -0.00001 2.04381 A69 2.09304 0.00000 0.00001 0.00000 0.00001 2.09305 A70 2.08878 0.00000 -0.00001 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 -0.00001 2.10135 A72 2.06901 0.00000 0.00001 0.00000 0.00001 2.06901 A73 2.07600 0.00000 0.00001 0.00000 0.00001 2.07601 A74 2.13817 0.00000 -0.00001 0.00000 -0.00002 2.13816 A75 2.06207 0.00000 0.00001 0.00000 0.00001 2.06208 A76 2.10242 0.00000 -0.00002 0.00000 -0.00002 2.10240 A77 2.11870 0.00000 0.00001 0.00000 0.00000 2.11871 A78 2.08161 0.00000 -0.00001 0.00000 -0.00001 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00001 0.00000 0.00001 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05166 0.00000 -0.00001 0.00000 -0.00001 2.05165 A83 2.14766 0.00000 0.00001 0.00000 0.00001 2.14767 A84 3.14143 0.00000 -0.00002 0.00000 -0.00002 3.14141 A85 3.14203 0.00000 -0.00003 0.00000 -0.00003 3.14200 D1 0.00020 0.00000 0.00002 0.00000 0.00002 0.00022 D2 3.12766 0.00000 0.00003 -0.00001 0.00002 3.12768 D3 0.00812 0.00000 -0.00003 0.00000 -0.00003 0.00809 D4 -3.11302 0.00000 0.00004 -0.00001 0.00003 -3.11300 D5 1.26205 0.00000 -0.00002 0.00005 0.00003 1.26209 D6 -0.85155 0.00000 -0.00004 0.00006 0.00002 -0.85153 D7 -2.95247 0.00000 -0.00003 0.00005 0.00003 -2.95244 D8 0.00514 0.00000 0.00002 -0.00003 -0.00001 0.00513 D9 3.08643 0.00000 0.00009 0.00001 0.00010 3.08653 D10 -0.00622 0.00000 0.00002 0.00001 0.00003 -0.00620 D11 -3.14043 0.00000 -0.00001 0.00000 -0.00001 -3.14044 D12 -3.08110 0.00000 -0.00006 -0.00004 -0.00009 -3.08119 D13 0.06788 0.00000 -0.00009 -0.00004 -0.00013 0.06775 D14 -1.58409 0.00000 0.00004 -0.00008 -0.00003 -1.58412 D15 2.55752 0.00000 -0.00005 -0.00010 -0.00015 2.55736 D16 0.51368 0.00000 -0.00003 -0.00010 -0.00013 0.51355 D17 1.48413 0.00000 0.00013 -0.00003 0.00010 1.48423 D18 -0.65745 0.00000 0.00003 -0.00006 -0.00002 -0.65747 D19 -2.70128 0.00000 0.00006 -0.00005 0.00000 -2.70128 D20 -0.00258 0.00000 -0.00005 0.00004 -0.00001 -0.00259 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13200 D22 -0.00097 0.00000 0.00006 -0.00003 0.00003 -0.00095 D23 -3.13542 0.00000 0.00000 0.00001 0.00001 -3.13541 D24 0.00427 0.00000 -0.00005 0.00002 -0.00003 0.00424 D25 3.13813 0.00000 -0.00001 0.00002 0.00001 3.13814 D26 -0.00847 0.00000 -0.00001 0.00000 -0.00001 -0.00848 D27 -3.13588 0.00000 -0.00001 0.00001 -0.00001 -3.13589 D28 0.01514 0.00000 -0.00002 0.00000 -0.00002 0.01512 D29 -3.13636 0.00000 -0.00001 0.00000 0.00000 -3.13637 D30 0.95125 0.00000 -0.00005 0.00003 -0.00003 0.95123 D31 3.07350 0.00000 -0.00005 0.00003 -0.00001 3.07349 D32 -1.09339 0.00000 -0.00005 0.00003 -0.00003 -1.09342 D33 3.07553 0.00000 0.00003 0.00005 0.00008 3.07561 D34 -1.08541 0.00000 0.00004 0.00005 0.00010 -1.08531 D35 1.03088 0.00000 0.00003 0.00005 0.00008 1.03097 D36 -1.11244 0.00000 0.00001 0.00005 0.00006 -1.11239 D37 1.00980 0.00000 0.00002 0.00005 0.00007 1.00987 D38 3.12609 0.00000 0.00001 0.00005 0.00006 3.12615 D39 -1.04162 0.00000 -0.00007 -0.00003 -0.00010 -1.04172 D40 1.09013 0.00000 -0.00004 -0.00003 -0.00007 1.09006 D41 -3.12995 0.00000 -0.00005 -0.00004 -0.00008 -3.13003 D42 3.12877 0.00000 -0.00006 -0.00002 -0.00008 3.12870 D43 -1.02266 0.00000 -0.00003 -0.00002 -0.00004 -1.02271 D44 1.04044 0.00000 -0.00003 -0.00002 -0.00006 1.04039 D45 1.02424 0.00000 -0.00006 -0.00002 -0.00008 1.02416 D46 -3.12719 0.00000 -0.00003 -0.00002 -0.00005 -3.12724 D47 -1.06409 0.00000 -0.00004 -0.00003 -0.00006 -1.06415 D48 -0.02913 0.00000 0.00005 0.00002 0.00008 -0.02905 D49 -3.13866 0.00000 0.00005 0.00000 0.00005 -3.13861 D50 2.04320 0.00000 0.00002 0.00001 0.00004 2.04324 D51 -1.06633 0.00000 0.00002 0.00000 0.00001 -1.06632 D52 -2.13126 0.00000 0.00005 0.00000 0.00005 -2.13121 D53 1.04239 0.00000 0.00004 -0.00001 0.00003 1.04242 D54 1.00675 0.00000 0.00003 -0.00002 0.00000 1.00675 D55 3.10328 0.00000 0.00005 -0.00003 0.00001 3.10330 D56 -1.08924 0.00000 0.00003 -0.00002 0.00000 -1.08924 D57 -1.13180 0.00000 0.00001 -0.00004 -0.00004 -1.13184 D58 0.96473 0.00000 0.00002 -0.00005 -0.00002 0.96470 D59 3.05539 0.00000 0.00000 -0.00004 -0.00004 3.05535 D60 3.08473 0.00000 0.00001 -0.00003 -0.00003 3.08470 D61 -1.10193 0.00000 0.00002 -0.00004 -0.00001 -1.10194 D62 0.98874 0.00000 0.00000 -0.00003 -0.00003 0.98871 D63 2.36948 0.00000 0.00009 0.00000 0.00009 2.36958 D64 -0.78759 0.00000 0.00010 0.00000 0.00009 -0.78750 D65 -1.76487 0.00000 0.00011 0.00002 0.00013 -1.76474 D66 1.36125 0.00000 0.00012 0.00002 0.00013 1.36138 D67 0.30945 0.00000 0.00010 0.00002 0.00012 0.30957 D68 -2.84763 0.00000 0.00011 0.00001 0.00012 -2.84751 D69 -0.01469 0.00000 0.00003 0.00000 0.00003 -0.01466 D70 3.13766 0.00000 0.00002 0.00000 0.00002 3.13768 D71 3.10440 0.00000 -0.00004 0.00001 -0.00003 3.10437 D72 -0.02644 0.00000 -0.00005 0.00001 -0.00005 -0.02648 D73 2.83215 0.00000 -0.00008 0.00004 -0.00004 2.83211 D74 -0.30726 0.00000 -0.00010 0.00004 -0.00006 -0.30732 D75 -0.32070 0.00000 -0.00007 0.00004 -0.00002 -0.32072 D76 2.82308 0.00000 -0.00009 0.00004 -0.00005 2.82303 D77 3.13246 0.00000 -0.00001 -0.00001 -0.00002 3.13245 D78 -0.02775 0.00000 -0.00002 0.00000 -0.00002 -0.02777 D79 -0.01130 0.00000 0.00001 -0.00001 0.00000 -0.01130 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11167 D81 -3.13612 0.00000 0.00003 0.00001 0.00004 -3.13608 D82 -0.00090 0.00000 -0.00003 0.00000 -0.00002 -0.00092 D83 0.00761 0.00000 0.00001 0.00001 0.00002 0.00763 D84 -3.14035 0.00000 -0.00005 0.00000 -0.00004 -3.14039 D85 0.00729 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13920 0.00000 -0.00002 0.00001 -0.00001 3.13919 D87 -3.11593 0.00000 -0.00001 0.00000 -0.00001 -3.11594 D88 0.01598 0.00000 -0.00001 0.00001 0.00000 0.01597 D89 3.13809 0.00000 -0.00001 0.00001 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00001 0.00049 D91 0.00617 0.00000 -0.00001 0.00000 -0.00001 0.00616 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14146 0.00000 0.00003 -0.00001 0.00002 3.14148 D94 0.00297 0.00000 0.00004 -0.00001 0.00003 0.00300 D95 -0.00411 0.00000 0.00001 0.00000 0.00001 -0.00410 D96 3.14058 0.00000 0.00003 0.00000 0.00002 3.14061 D97 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D98 -3.13520 0.00000 0.00003 0.00000 0.00004 -3.13516 D99 3.13849 0.00000 -0.00003 0.00000 -0.00004 3.13845 D100 0.00329 0.00000 0.00002 0.00000 0.00002 0.00331 D101 -3.10956 0.00000 0.00002 -0.00002 0.00000 -3.10957 D102 0.02703 0.00000 0.00002 -0.00001 0.00001 0.02704 D103 0.00169 0.00000 0.00002 0.00000 0.00002 0.00171 D104 3.13828 0.00000 0.00003 0.00000 0.00004 3.13831 D105 -0.02233 0.00000 0.00003 0.00003 0.00006 -0.02228 D106 3.10858 0.00000 -0.00002 0.00002 0.00000 3.10858 D107 -3.13282 0.00000 0.00002 0.00001 0.00003 -3.13279 D108 -0.00191 0.00000 -0.00003 0.00001 -0.00002 -0.00193 D109 3.13927 0.00000 -0.00002 0.00000 -0.00002 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00271 0.00000 -0.00003 -0.00001 -0.00004 0.00268 D112 -3.13692 0.00000 -0.00001 -0.00001 -0.00001 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 D115 -0.00084 0.00000 -0.00002 0.00000 -0.00002 -0.00086 D116 3.14016 0.00000 -0.00002 0.00001 -0.00001 3.14015 D117 0.00066 0.00000 0.00001 0.00001 0.00002 0.00068 D118 3.14118 0.00000 -0.00002 0.00000 -0.00001 3.14117 D119 -3.14034 0.00000 0.00002 0.00000 0.00001 -3.14032 D120 0.00019 0.00000 -0.00002 -0.00001 -0.00002 0.00017 D121 3.13184 0.00000 -0.00004 -0.00001 -0.00005 3.13178 D122 0.00074 0.00000 0.00001 -0.00001 0.00000 0.00074 D123 -0.00871 0.00000 -0.00001 -0.00001 -0.00002 -0.00873 D124 -3.13981 0.00000 0.00004 -0.00001 0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000404 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-4.714046D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992827 7.927327 6.676657 2 9 0 -2.008196 10.811971 2.835776 3 9 0 2.410648 9.471116 -0.001274 4 8 0 1.073006 8.393623 4.469816 5 7 0 1.117555 11.168730 5.085013 6 7 0 2.150447 10.905610 5.917302 7 7 0 2.702017 12.548032 4.464109 8 7 0 -0.511164 7.358222 6.486017 9 7 0 3.789536 4.282582 11.979341 10 6 0 3.071486 11.757247 5.506329 11 6 0 1.466640 12.143209 4.227348 12 6 0 -0.104977 10.395942 5.144846 13 6 0 -0.064630 9.168972 4.192760 14 6 0 -1.365099 8.319028 4.371683 15 6 0 -1.373262 7.103740 3.433167 16 6 0 -1.499099 7.859001 5.799917 17 6 0 -2.209156 7.235657 8.040185 18 6 0 -0.890776 7.007293 7.765139 19 6 0 2.997844 4.744976 11.268975 20 6 0 0.109881 6.429461 8.681385 21 6 0 -0.108333 6.398972 10.064160 22 6 0 0.832833 5.844259 10.916440 23 6 0 2.017634 5.316902 10.389950 24 6 0 2.251535 5.349740 9.010920 25 6 0 1.300930 5.903277 8.167536 26 6 0 0.061727 9.652644 2.750734 27 6 0 1.187207 9.326262 1.996238 28 6 0 1.312099 9.800803 0.700730 29 6 0 0.351369 10.601257 0.105423 30 6 0 -0.777128 10.933061 0.846773 31 6 0 -0.900377 10.457854 2.141092 32 1 0 4.041818 11.814312 5.978947 33 1 0 0.798831 12.522178 3.467181 34 1 0 0.906329 7.948050 5.319934 35 1 0 -2.219911 8.956377 4.135375 36 1 0 -2.757642 7.021999 8.945405 37 1 0 -1.011588 6.826115 10.485618 38 1 0 0.658213 5.826102 11.985994 39 1 0 3.170420 4.941411 8.606033 40 1 0 1.475908 5.925080 7.098410 41 1 0 1.960882 8.706595 2.429102 42 1 0 0.483667 10.955067 -0.909740 43 1 0 -1.560760 11.556196 0.432815 44 1 0 -0.945956 11.045318 4.899856 45 1 0 -0.210992 10.061072 6.177045 46 1 0 -0.493683 6.482403 3.614228 47 1 0 -2.269516 6.501866 3.599697 48 1 0 -1.364754 7.426094 2.389573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727863 5.419680 0.000000 4 O 4.649578 4.244091 4.789669 0.000000 5 N 5.471313 3.867385 5.515823 2.842829 0.000000 6 N 5.991664 5.176764 6.095492 3.092923 1.352332 7 N 7.660126 5.277451 5.430650 4.462379 2.190551 8 N 2.553209 5.243448 7.422011 2.765270 4.374416 9 N 9.348961 12.643236 13.128495 8.981824 10.103973 10 C 7.267314 5.816234 5.999733 4.047500 2.083676 11 C 6.607542 3.972802 5.090430 3.777980 1.344269 12 C 4.096362 3.021114 5.802260 2.419213 1.447538 13 C 4.035563 2.884147 4.879366 1.404330 2.488516 14 C 2.848830 2.997891 5.891208 2.441220 3.846195 15 C 3.717730 3.809329 5.631858 2.953417 5.045485 16 C 1.733368 4.214895 7.179057 2.944608 4.279284 17 C 1.718067 6.317932 9.539650 4.986081 5.938780 18 C 2.539660 6.326359 8.791302 4.078910 5.341725 19 C 8.191757 11.532030 12.235184 7.952747 9.112710 20 C 3.986143 7.606825 9.483341 4.745825 6.034068 21 C 4.704397 8.679492 10.821105 6.055649 7.003235 22 C 6.078701 9.901855 11.612066 6.936562 7.901683 23 C 6.760738 10.171953 11.197745 6.738435 7.949615 24 C 6.292541 9.279745 9.911141 5.592475 7.110506 25 C 4.975524 7.967010 8.982784 4.463956 6.104144 26 C 5.264968 2.373995 3.622696 2.358615 2.976937 27 C 6.429310 3.622535 2.346879 2.646025 3.597231 28 C 7.599606 4.074953 1.344735 4.030302 4.596848 29 C 7.843129 3.614800 2.351431 4.943919 5.070048 30 C 6.923244 2.342291 3.608099 4.795643 4.648446 31 C 5.599399 1.354713 4.065251 3.684868 3.639240 32 H 8.067321 6.891073 6.626789 4.774142 3.125253 33 H 6.766835 3.347071 4.892557 4.257396 2.133258 34 H 4.128503 4.782002 5.735675 0.974175 3.236137 35 H 2.848589 2.275304 6.230481 3.357357 4.115216 36 H 2.454006 7.228632 10.618496 6.048645 6.864048 37 H 4.432399 8.683338 11.343837 6.556866 7.249696 38 H 6.777484 10.756166 12.651156 7.953436 8.739462 39 H 7.115040 9.725091 9.756087 5.781453 7.442536 40 H 4.914922 7.361435 7.990846 3.628435 5.628326 41 H 6.571774 4.511272 2.587182 2.247396 3.718491 42 H 8.877310 4.500972 2.596281 5.987315 6.031959 43 H 7.362409 2.555052 4.506447 5.765065 5.382049 44 H 4.131413 2.333074 6.145403 3.360451 2.075474 45 H 3.541339 3.867540 6.737408 2.709921 2.045599 46 H 4.208562 4.652407 5.517192 2.615207 5.169232 47 H 3.467391 4.385073 6.609643 3.938059 5.954665 48 H 4.613128 3.475238 4.914460 3.347566 5.237803 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471193 6.430146 0.000000 9 N 9.126852 11.224040 7.624447 0.000000 10 C 1.320038 1.359438 5.757308 9.913935 0.000000 11 C 2.203449 1.321399 5.648840 11.281786 2.088131 12 C 2.437905 3.601959 3.345366 9.962466 3.474729 13 C 3.300987 4.375615 2.955882 9.968062 4.273155 14 C 4.630163 5.868088 2.474421 10.036913 5.726436 15 C 5.748188 6.878304 3.182432 10.375477 6.760838 16 C 4.755500 6.435897 1.302893 8.885141 6.014380 17 C 6.081226 8.070270 2.305133 7.760278 7.399350 18 C 5.278296 7.382733 1.379641 6.862134 6.585120 19 C 8.204382 10.357674 6.482197 1.159830 9.076644 20 C 5.642691 7.870292 2.463318 5.387529 6.872947 21 C 6.527503 8.778928 3.726331 4.831191 7.719857 22 C 7.234967 9.490363 4.871043 3.508659 8.321316 23 C 7.159320 9.374071 5.079616 2.595307 8.150976 24 C 6.359904 8.525951 4.247545 3.509387 7.349192 25 C 5.550546 7.735062 2.868459 4.832150 6.669773 26 C 3.994976 4.276688 4.420963 11.309347 4.591440 27 C 4.335541 4.331840 5.188041 11.483605 4.667005 28 C 5.397782 4.862321 6.539116 12.798263 5.478768 29 C 6.091573 5.321055 7.209246 13.882961 6.156715 30 C 5.855059 5.272353 6.682162 13.748359 6.099392 31 C 4.875220 4.768909 5.351409 12.526788 5.365533 32 H 2.099244 2.151312 6.390892 9.633034 1.080818 33 H 3.231603 2.148640 6.123390 12.218516 3.147731 34 H 3.263715 5.011663 1.927934 8.129960 4.385503 35 H 5.106349 6.101920 3.316539 10.930948 6.141928 36 H 6.952781 8.968106 3.347879 7.718466 8.260058 37 H 6.892768 9.098889 4.065756 5.634852 8.110542 38 H 8.053395 10.292727 5.827914 3.491087 9.109799 39 H 6.621275 8.673847 4.887689 3.492359 7.488230 40 H 5.162915 7.232315 2.525347 5.645721 6.252581 41 H 4.127849 4.409895 4.938388 10.682834 4.473170 42 H 7.027738 6.028007 8.283973 14.885538 6.964642 43 H 6.654015 5.950323 7.440826 14.657878 6.873040 44 H 3.262273 3.969349 4.037280 10.875596 4.124863 45 H 2.521329 4.195800 2.736963 9.113826 3.755201 46 H 5.644495 6.908448 3.002421 9.651959 6.641872 47 H 6.655848 7.875244 3.486544 10.576189 7.731791 48 H 6.075240 6.861237 4.184982 11.331904 6.939257 11 12 13 14 15 11 C 0.000000 12 C 2.522840 0.000000 13 C 3.345455 1.553561 0.000000 14 C 4.760666 2.549365 1.563854 0.000000 15 C 5.838837 3.921350 2.560212 1.535514 0.000000 16 C 5.442703 2.967956 2.521246 1.506464 2.487521 17 C 7.220337 4.774721 4.810340 3.917145 4.684094 18 C 6.667159 4.355038 4.256438 3.668947 4.359826 19 C 10.327776 8.891899 8.889505 8.909644 9.277405 20 C 7.370628 5.318482 5.261476 4.931487 5.495285 21 C 8.339375 6.338410 6.492161 6.137620 6.787254 22 C 9.209909 7.410034 7.554272 7.334114 7.902692 23 C 9.213019 7.603502 7.588111 7.528292 7.942783 24 C 8.345648 6.779663 6.570070 6.589327 6.879463 25 C 7.381686 5.594396 5.322439 5.229920 5.568363 26 C 3.218243 2.512381 1.526219 2.538078 3.003634 27 C 3.604320 3.567589 2.533090 3.629260 3.682441 28 C 4.236483 4.702389 3.806424 4.779011 4.685245 29 C 4.540012 5.064207 4.350957 5.133791 5.126486 30 C 4.234058 4.383346 3.849064 4.427626 4.659239 31 C 3.577101 3.107898 2.563012 3.125073 3.625349 32 H 3.131743 4.461323 5.201077 6.635892 7.615352 33 H 1.080482 2.855225 3.537799 4.813231 5.837689 34 H 4.371161 2.654349 1.924560 2.489215 3.077221 35 H 4.873912 2.750332 2.166501 1.092135 2.154570 36 H 8.144410 5.732746 5.869364 4.953826 5.684009 37 H 8.577823 6.487639 6.781281 6.303488 7.067175 38 H 10.037728 8.262397 8.510686 8.263546 8.883136 39 H 8.598933 7.242924 6.914824 7.064627 7.216597 40 H 6.848957 5.128764 4.619404 4.608400 4.789679 41 H 3.910023 3.807483 2.725248 3.871173 3.833250 42 H 5.363543 6.108775 5.433808 6.185472 6.094402 43 H 4.889603 5.066432 4.698343 5.102178 5.372301 44 H 2.734639 1.090392 2.190296 2.808435 4.227269 45 H 3.309238 1.090326 2.180516 2.761524 4.198280 46 H 6.021919 4.220151 2.781446 2.169399 1.092018 47 H 6.795407 4.715564 3.510940 2.171637 1.092362 48 H 5.800464 4.242472 2.824789 2.173958 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431365 0.000000 18 C 2.226558 1.365989 0.000000 19 C 7.735001 6.613730 5.702308 0.000000 20 C 3.596562 2.537523 1.474690 4.227699 0.000000 21 C 4.716957 3.034794 2.503552 3.719625 1.400220 22 C 5.972931 4.411636 3.775470 2.453564 2.420866 23 C 6.316493 5.202766 4.266838 1.435478 2.792222 24 C 5.538428 4.939309 3.764780 2.453880 2.420965 25 C 4.155796 3.756615 2.486835 3.720229 1.399824 26 C 3.866633 6.243158 5.748861 10.259943 6.750100 27 C 4.882323 7.241216 6.555597 10.500012 7.365004 28 C 6.138008 8.535034 7.909629 11.836002 8.746549 29 C 6.585702 8.991329 8.551652 12.881179 9.539881 30 C 5.874072 8.213810 7.955398 12.695082 9.080217 31 C 4.527638 6.847974 6.598209 11.452133 7.747516 32 H 6.810161 8.017946 7.115363 8.890995 7.194437 33 H 5.698013 7.609708 7.193134 11.233367 8.048837 34 H 2.454464 4.196845 3.177048 7.072850 3.773565 35 H 2.120024 4.267145 4.329055 9.790256 5.699074 36 H 3.489784 1.079773 2.208717 6.611311 2.939983 37 H 4.822895 2.753550 2.729181 4.584793 2.161085 38 H 6.859608 5.077210 4.648677 2.675224 3.403697 39 H 6.179889 5.875677 4.633388 2.675749 3.403948 40 H 3.778466 4.022965 2.686430 4.593751 2.150869 41 H 4.904312 7.144027 6.284335 9.742334 6.906706 42 H 7.650914 10.059148 9.629514 13.899907 10.611809 43 H 6.517579 8.772659 8.654731 13.586609 9.854611 44 H 3.356887 5.096161 4.951620 9.788439 6.059777 45 H 2.578868 3.930257 3.508520 8.030272 4.423040 46 H 2.771844 4.806176 4.202767 8.590959 5.103251 47 H 2.697467 4.501113 4.416705 9.468345 5.611624 48 H 3.440335 5.716528 5.412648 10.250095 6.538710 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407644 1.399661 0.000000 24 C 2.789117 2.426576 1.399110 0.000000 25 C 2.414315 2.789099 2.407618 1.386128 0.000000 26 C 8.006342 9.043073 8.998992 7.905705 6.703367 27 C 8.679794 9.582272 9.339110 8.133345 7.057952 28 C 10.062997 10.965613 10.699726 9.473846 8.422828 29 C 10.818825 11.821122 11.682138 10.511753 9.379251 30 C 10.293954 11.396757 11.420340 10.344060 9.121986 31 C 8.937386 10.064592 10.148292 9.122605 7.868161 32 H 7.952272 8.385580 8.109908 7.361295 6.873335 33 H 9.046366 10.004360 10.066092 9.180809 8.133591 34 H 5.092824 5.979315 5.819192 4.710007 3.527838 35 H 6.793348 8.061474 8.385837 7.534759 6.162472 36 H 2.942553 4.261873 5.272317 5.281344 4.281194 37 H 1.084412 2.133433 3.385715 3.873292 3.401893 38 H 2.146908 1.083867 2.157468 3.408322 3.872940 39 H 3.873091 3.408434 2.156911 1.083981 2.147664 40 H 3.395595 3.872652 3.390808 2.142501 1.083570 41 H 8.240199 9.027755 8.652649 7.394139 6.420573 42 H 11.896846 12.888010 12.721043 11.531025 10.420434 43 H 11.021312 12.176284 12.283250 11.253336 9.998533 44 H 6.997156 8.149502 8.469873 7.717798 6.493598 45 H 5.341459 6.429071 6.724767 6.024246 4.851312 46 H 6.461972 7.449106 7.319529 6.159824 4.928350 47 H 6.816933 7.974443 8.117347 7.144832 5.828511 48 H 7.844289 8.946455 8.938416 7.825026 6.542912 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405805 1.385326 0.000000 29 C 2.825142 2.428872 1.384962 0.000000 30 C 2.442992 2.785980 2.380799 1.390396 0.000000 31 C 1.394873 2.378969 2.720553 2.394031 1.384296 32 H 5.561951 5.495559 6.274166 7.041960 7.094932 33 H 3.048089 3.539546 3.914407 3.897638 3.446082 34 H 3.196840 3.609061 4.993435 5.876957 5.635024 35 H 2.758240 4.039948 4.998494 5.055456 4.099245 36 H 7.296786 8.316393 9.605166 10.031068 9.209054 37 H 8.304801 9.118938 10.487723 11.129143 10.479949 38 H 10.014402 10.598405 11.982612 12.807975 12.337888 39 H 8.132910 8.176151 9.463660 10.594399 10.568308 40 H 5.898892 6.138693 7.481869 8.487231 8.320998 41 H 2.145984 1.081634 2.146038 3.402905 3.867507 42 H 3.908120 3.404802 2.147612 1.083162 2.162273 43 H 3.410091 3.868878 3.377351 2.162252 1.083392 44 H 2.752034 3.992059 4.927504 4.986666 4.058151 45 H 3.461329 4.469234 5.690129 6.121491 5.430716 46 H 3.332346 3.678427 4.770859 5.476384 5.248572 47 H 4.010341 4.743125 5.667006 5.990326 5.425984 48 H 2.668859 3.205910 3.956889 4.271309 3.876126 31 32 33 34 35 31 C 0.000000 32 H 6.402687 0.000000 33 H 2.984502 4.162572 0.000000 34 H 4.434900 5.021312 4.936284 0.000000 35 H 2.823609 7.125714 4.719558 3.491888 0.000000 36 H 7.845585 8.831692 8.538818 5.237011 5.212232 37 H 9.101265 8.410060 9.218526 5.623294 6.806148 38 H 10.991106 9.131925 10.836392 7.000041 8.928294 39 H 9.423269 7.409297 9.460458 4.996442 8.072323 40 H 7.125151 6.520747 7.560817 2.753144 5.623826 41 H 3.366996 5.156511 4.121486 3.169288 4.522476 42 H 3.386794 7.800817 4.659678 6.930342 6.062778 43 H 2.135573 7.887654 3.963353 6.556613 4.571924 44 H 2.820987 5.160782 2.697768 3.633248 2.563410 45 H 4.113588 4.604290 3.797387 2.539273 3.069939 46 H 4.259078 7.388635 6.178276 2.649073 3.061372 47 H 4.433048 8.585793 6.758437 3.890585 2.512774 48 H 3.077167 7.833970 5.640249 3.743965 2.474042 36 37 38 39 40 36 H 0.000000 37 H 2.336522 0.000000 38 H 4.726882 2.457516 0.000000 39 H 6.291735 4.957231 4.303254 0.000000 40 H 4.747375 4.297986 4.956501 2.472226 0.000000 41 H 8.219764 8.790861 10.066199 7.334444 5.456598 42 H 11.094998 12.212216 13.879362 11.572927 9.508721 43 H 9.718830 11.123584 13.085632 11.530002 9.239100 44 H 5.986299 7.000480 8.945777 8.242450 6.075846 45 H 4.835826 5.446991 7.241158 6.598853 4.560809 46 H 5.817054 6.899447 8.476087 6.381099 4.040968 47 H 5.393087 7.007384 8.908323 7.555880 5.157700 48 H 6.714340 8.125925 9.936985 8.086151 5.700487 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950490 2.518629 0.000000 44 H 4.474813 5.983592 4.537999 0.000000 45 H 4.538581 7.176649 6.087154 1.772039 0.000000 46 H 3.518017 6.436320 6.083043 4.762099 4.410761 47 H 4.911964 6.909851 6.006474 4.907666 4.852648 48 H 3.563860 5.172598 4.574391 4.424443 4.755967 46 47 48 46 H 0.000000 47 H 1.775998 0.000000 48 H 1.774570 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729758 0.0655436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4853439844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4428883837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000122 -0.000046 0.000031 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3674 3475. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000001925 0.000002520 0.000000793 2 9 0.000000205 0.000001179 0.000001275 3 9 -0.000001896 -0.000000310 -0.000000526 4 8 -0.000001699 -0.000002670 0.000001053 5 7 0.000001487 0.000002512 -0.000000694 6 7 0.000003781 -0.000004435 -0.000003032 7 7 0.000000511 -0.000003140 -0.000005680 8 7 -0.000001703 -0.000000285 0.000001994 9 7 0.000000566 -0.000003507 -0.000001392 10 6 -0.000001023 -0.000001004 0.000006246 11 6 0.000001454 -0.000000222 0.000000695 12 6 0.000001661 0.000000841 0.000002416 13 6 0.000002268 0.000002921 0.000000767 14 6 -0.000003438 0.000000461 0.000000180 15 6 -0.000001127 0.000002977 -0.000000224 16 6 0.000001705 0.000001827 0.000000628 17 6 0.000001046 0.000001340 0.000000430 18 6 0.000000398 0.000000439 0.000000514 19 6 -0.000000278 -0.000002332 -0.000001506 20 6 -0.000001245 0.000000829 -0.000000689 21 6 -0.000001027 0.000000239 -0.000000595 22 6 0.000001360 -0.000002131 0.000000482 23 6 0.000000285 -0.000002088 -0.000000476 24 6 -0.000000200 -0.000001747 -0.000000739 25 6 -0.000000349 -0.000001525 -0.000002596 26 6 0.000000147 -0.000000592 -0.000000287 27 6 -0.000000526 0.000000149 -0.000002374 28 6 0.000000475 -0.000001063 0.000002461 29 6 -0.000002396 0.000000837 -0.000000750 30 6 0.000000448 0.000002156 -0.000000233 31 6 -0.000000694 0.000001921 0.000002111 32 1 0.000003309 -0.000002390 -0.000000926 33 1 0.000001921 0.000000301 0.000000949 34 1 -0.000000388 0.000001756 -0.000002605 35 1 -0.000001212 0.000001303 0.000000441 36 1 0.000001085 0.000000996 0.000000704 37 1 0.000001714 -0.000000330 -0.000000128 38 1 0.000001294 -0.000001053 -0.000000407 39 1 -0.000000976 -0.000002212 -0.000001509 40 1 -0.000001660 -0.000000732 -0.000000143 41 1 -0.000001087 -0.000000492 -0.000000441 42 1 -0.000000858 0.000000988 0.000000517 43 1 -0.000000142 0.000001971 0.000001507 44 1 0.000002779 -0.000000408 0.000000252 45 1 0.000000497 0.000001030 0.000000368 46 1 -0.000000884 -0.000000432 -0.000000214 47 1 -0.000001939 0.000002193 0.000000560 48 1 -0.000001721 0.000001414 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 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 0.000003495 RMS 0.000000775 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= -4.31D-09 DEPred=-4.71D-09 R= 9.14D-01 Trust test= 9.14D-01 RLast= 5.90D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00187 0.00290 0.00338 Eigenvalues --- 0.00416 0.00831 0.00881 0.01104 0.01263 Eigenvalues --- 0.01614 0.01667 0.01725 0.01854 0.02018 Eigenvalues --- 0.02040 0.02071 0.02134 0.02160 0.02173 Eigenvalues --- 0.02186 0.02204 0.02206 0.02226 0.02244 Eigenvalues --- 0.02261 0.02285 0.02325 0.02371 0.02414 Eigenvalues --- 0.02551 0.02670 0.03006 0.03859 0.04222 Eigenvalues --- 0.04469 0.04984 0.05131 0.05349 0.05490 Eigenvalues --- 0.05588 0.05816 0.06097 0.06464 0.06941 Eigenvalues --- 0.07780 0.08333 0.08536 0.08832 0.12186 Eigenvalues --- 0.13297 0.13589 0.14470 0.14546 0.14810 Eigenvalues --- 0.15421 0.15628 0.15793 0.15874 0.15974 Eigenvalues --- 0.15996 0.16020 0.16099 0.16224 0.17082 Eigenvalues --- 0.17850 0.18381 0.18902 0.20829 0.21180 Eigenvalues --- 0.21871 0.21947 0.22257 0.22770 0.22833 Eigenvalues --- 0.22904 0.23225 0.24062 0.24274 0.24619 Eigenvalues --- 0.24902 0.25198 0.25310 0.25821 0.26866 Eigenvalues --- 0.27786 0.28131 0.29385 0.29657 0.31196 Eigenvalues --- 0.31974 0.32870 0.33839 0.34079 0.34352 Eigenvalues --- 0.34513 0.34536 0.34773 0.34906 0.35308 Eigenvalues --- 0.35449 0.35474 0.35512 0.35561 0.35592 Eigenvalues --- 0.35732 0.35765 0.36070 0.36249 0.36829 Eigenvalues --- 0.37619 0.38293 0.39160 0.40579 0.41791 Eigenvalues --- 0.42197 0.43124 0.43601 0.44081 0.45485 Eigenvalues --- 0.45957 0.46034 0.46430 0.47073 0.47622 Eigenvalues --- 0.47868 0.48722 0.49596 0.49731 0.51554 Eigenvalues --- 0.53001 0.53770 0.54204 0.55765 0.59369 Eigenvalues --- 0.61863 0.65951 1.27055 Eigenvalue 1 is 1.46D-09 Eigenvector: D76 D75 D74 D73 D12 1 0.34117 0.31679 0.28685 0.26248 0.23216 D13 D9 D18 D107 D55 1 0.22257 -0.15890 -0.14863 -0.13496 0.12434 Eigenvalue 2 is 2.45D-06 Eigenvector: D18 D19 D17 D6 D7 1 -0.22027 -0.21361 -0.20709 0.20285 0.19198 D44 D42 D5 D41 D39 1 -0.18383 -0.18347 0.18340 -0.17737 -0.17701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-3.94141105D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05150 0.00746 0.19284 0.74616 0.00205 Iteration 1 RMS(Cart)= 0.00007405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00001 0.00000 0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 -0.00001 0.00000 -0.00001 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 -0.00001 2.54029 R9 2.73545 0.00000 0.00000 0.00000 -0.00001 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 -0.00001 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00001 0.00000 0.00001 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84680 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 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 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61789 0.00000 0.00000 0.00000 -0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86094 0.00000 -0.00001 0.00000 -0.00001 1.86093 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 -0.00001 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00001 0.00000 0.00001 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00001 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86003 0.00000 0.00001 0.00000 0.00001 1.86004 A18 1.93123 0.00000 -0.00002 0.00000 -0.00001 1.93122 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89717 A21 1.91366 0.00000 0.00001 0.00000 0.00001 1.91366 A22 1.92945 0.00000 -0.00001 0.00000 -0.00001 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91508 0.00000 0.00001 0.00000 0.00001 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92749 A27 1.94404 0.00000 -0.00002 0.00000 -0.00002 1.94403 A28 1.92667 0.00000 -0.00001 0.00000 -0.00001 1.92666 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91485 0.00000 0.00001 0.00000 0.00001 1.91487 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00001 0.00000 0.00000 1.88991 A33 1.92271 0.00000 0.00001 0.00000 0.00001 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98475 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14618 A41 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00001 0.00000 0.00000 2.10983 A44 2.24719 0.00000 -0.00001 0.00000 -0.00001 2.24718 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20844 0.00000 0.00000 0.00000 0.00001 2.20845 A48 2.11339 0.00000 0.00001 0.00000 0.00001 2.11339 A49 2.09044 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 -0.02231 D106 3.10858 0.00000 -0.00002 0.00000 -0.00002 3.10857 D107 -3.13279 0.00000 -0.00001 -0.00002 -0.00003 -3.13281 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00002 -0.00194 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00001 0.00000 0.00001 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00001 -0.00001 0.00000 -3.14047 D114 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D115 -0.00086 0.00000 0.00001 -0.00001 0.00000 -0.00086 D116 3.14015 0.00000 -0.00001 0.00000 -0.00001 3.14014 D117 0.00068 0.00000 -0.00001 0.00001 -0.00001 0.00067 D118 3.14117 0.00000 -0.00001 0.00001 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00001 0.00000 0.00001 0.00018 D121 3.13178 0.00000 0.00001 0.00001 0.00002 3.13181 D122 0.00074 0.00000 0.00001 0.00000 0.00001 0.00075 D123 -0.00873 0.00000 0.00001 0.00001 0.00002 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000500 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-7.073531D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992869 7.927295 6.676633 2 9 0 -2.008216 10.811962 2.835787 3 9 0 2.410643 9.471154 -0.001264 4 8 0 1.072973 8.393586 4.469802 5 7 0 1.117552 11.168670 5.085062 6 7 0 2.150450 10.905445 5.917310 7 7 0 2.702080 12.547894 4.464165 8 7 0 -0.511204 7.358197 6.485996 9 7 0 3.789628 4.282777 11.979332 10 6 0 3.071522 11.757057 5.506363 11 6 0 1.466671 12.143158 4.227426 12 6 0 -0.104997 10.395913 5.144859 13 6 0 -0.064654 9.168955 4.192757 14 6 0 -1.365129 8.319003 4.371657 15 6 0 -1.373255 7.103727 3.433124 16 6 0 -1.499137 7.858971 5.799891 17 6 0 -2.209191 7.235638 8.040166 18 6 0 -0.890810 7.007282 7.765125 19 6 0 2.997910 4.745128 11.268966 20 6 0 0.109861 6.429475 8.681371 21 6 0 -0.108335 6.398999 10.064151 22 6 0 0.832859 5.844329 10.916431 23 6 0 2.017671 5.316998 10.389938 24 6 0 2.251550 5.349816 9.010904 25 6 0 1.300918 5.903308 8.167519 26 6 0 0.061712 9.652644 2.750737 27 6 0 1.187192 9.326264 1.996238 28 6 0 1.312095 9.800835 0.700746 29 6 0 0.351377 10.601316 0.105451 30 6 0 -0.777121 10.933116 0.846801 31 6 0 -0.900386 10.457873 2.141108 32 1 0 4.041872 11.814048 5.978957 33 1 0 0.798862 12.522209 3.467300 34 1 0 0.906300 7.948038 5.319931 35 1 0 -2.219949 8.956338 4.135337 36 1 0 -2.757672 7.021977 8.945388 37 1 0 -1.011595 6.826123 10.485614 38 1 0 0.658254 5.826192 11.985987 39 1 0 3.170442 4.941508 8.606011 40 1 0 1.475881 5.925099 7.098391 41 1 0 1.960857 8.706580 2.429095 42 1 0 0.483688 10.955153 -0.909700 43 1 0 -1.560746 11.556268 0.432856 44 1 0 -0.945946 11.045309 4.899836 45 1 0 -0.211066 10.061050 6.177053 46 1 0 -0.493689 6.482375 3.614213 47 1 0 -2.269523 6.501860 3.599602 48 1 0 -1.364694 7.426097 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903361 0.000000 3 F 8.727872 5.419680 0.000000 4 O 4.649581 4.244087 4.789670 0.000000 5 N 5.471304 3.867416 5.515828 2.842820 0.000000 6 N 5.991634 5.176778 6.095441 3.092842 1.352332 7 N 7.660117 5.277496 5.430591 4.462319 2.190548 8 N 2.553208 5.243431 7.422016 2.765265 4.374377 9 N 9.348978 12.643168 13.128425 8.981760 10.103786 10 C 7.267286 5.816264 5.999672 4.047418 2.083673 11 C 6.607542 3.972856 5.090432 3.777967 1.344266 12 C 4.096366 3.021118 5.802258 2.419221 1.447534 13 C 4.035567 2.884142 4.879367 1.404331 2.488510 14 C 2.848840 2.997883 5.891209 2.441216 3.846200 15 C 3.717763 3.809330 5.631839 2.953383 5.045472 16 C 1.733372 4.214882 7.179061 2.944606 4.279270 17 C 1.718069 6.317915 9.539653 4.986075 5.938737 18 C 2.539663 6.326339 8.791305 4.078901 5.341667 19 C 8.191772 11.531968 12.235125 7.952689 9.112536 20 C 3.986147 7.606793 9.483331 4.745802 6.033975 21 C 4.704412 8.679460 10.821088 6.055626 7.003134 22 C 6.078719 9.901813 11.612033 6.936526 7.901552 23 C 6.760753 10.171903 11.197701 6.738387 7.949465 24 C 6.292547 9.279694 9.911100 5.592422 7.110362 25 C 4.975527 7.966970 8.982762 4.463917 6.104032 26 C 5.264974 2.373995 3.622695 2.358614 2.976947 27 C 6.429317 3.622536 2.346878 2.646026 3.597241 28 C 7.599611 4.074953 1.344736 4.030299 4.596852 29 C 7.843138 3.614801 2.351432 4.943919 5.070054 30 C 6.923254 2.342293 3.608100 4.795643 4.648454 31 C 5.599402 1.354712 4.065253 3.684867 3.639254 32 H 8.067290 6.891100 6.626696 4.774041 3.125253 33 H 6.766851 3.347154 4.892618 4.257425 2.133256 34 H 4.128509 4.781991 5.735681 0.974173 3.236088 35 H 2.848600 2.275303 6.230481 3.357364 4.115253 36 H 2.454010 7.228617 10.618499 6.048638 6.864003 37 H 4.432421 8.683319 11.343831 6.556856 7.249617 38 H 6.777504 10.756121 12.651119 7.953399 8.739325 39 H 7.115042 9.725031 9.756033 5.781388 7.442379 40 H 4.914915 7.361397 7.990831 3.628395 5.628227 41 H 6.571778 4.511272 2.587184 2.247396 3.718496 42 H 8.877321 4.500973 2.596280 5.987314 6.031961 43 H 7.362416 2.555053 4.506450 5.765064 5.382057 44 H 4.131454 2.333059 6.145358 3.360446 2.075464 45 H 3.541316 3.867516 6.737428 2.709963 2.045603 46 H 4.208575 4.652425 5.517211 2.615184 5.169222 47 H 3.467451 4.385051 6.609606 3.938039 5.954661 48 H 4.613171 3.475247 4.914403 3.347501 5.237772 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471105 6.430082 0.000000 9 N 9.126596 11.223754 7.624442 0.000000 10 C 1.320036 1.359444 5.757220 9.913621 0.000000 11 C 2.203451 1.321397 5.648804 11.281568 2.088134 12 C 2.437897 3.601950 3.345351 9.962358 3.474719 13 C 3.300934 4.375581 2.955875 9.967998 4.273106 14 C 4.630121 5.868072 2.474423 10.036901 5.726400 15 C 5.748107 6.878252 3.182439 10.375490 6.760758 16 C 4.755447 6.435867 1.302892 8.885139 6.014329 17 C 6.081156 8.070218 2.305129 7.760300 7.399278 18 C 5.278196 7.382654 1.379641 6.862141 6.585017 19 C 8.204140 10.357412 6.482192 1.159830 9.076351 20 C 5.642548 7.870164 2.463314 5.387536 6.872790 21 C 6.527362 8.778791 3.726332 4.831195 7.719696 22 C 7.234788 9.490179 4.871042 3.508659 8.321106 23 C 7.159104 9.373849 5.079613 2.595308 8.150722 24 C 6.359682 8.525734 4.247536 3.509391 7.348938 25 C 5.550362 7.734895 2.868450 4.832155 6.669570 26 C 3.994937 4.276664 4.420960 11.309280 4.591404 27 C 4.335491 4.331795 5.188041 11.483537 4.666951 28 C 5.397735 4.862275 6.539115 12.798190 5.478718 29 C 6.091541 5.321030 7.209247 13.882888 6.156686 30 C 5.855040 5.272350 6.682161 13.748289 6.099381 31 C 4.875204 4.768914 5.351403 12.526720 5.365526 32 H 2.099246 2.151317 6.390790 9.632662 1.080820 33 H 3.231603 2.148636 6.123383 12.218331 3.147732 34 H 3.263591 5.011570 1.927937 8.129905 4.385381 35 H 5.106353 6.101949 3.316544 10.930941 6.141939 36 H 6.952714 8.968054 3.347875 7.718496 8.259986 37 H 6.892663 9.098785 4.065764 5.634852 8.110419 38 H 8.053217 10.292536 5.827913 3.491086 9.109586 39 H 6.621031 8.673602 4.887676 3.492365 7.487945 40 H 5.162736 7.232159 2.525333 5.645727 6.252389 41 H 4.127784 4.409832 4.938388 10.682765 4.473094 42 H 7.027705 6.027978 8.283975 14.885463 6.964611 43 H 6.654005 5.950333 7.440823 14.657807 6.873042 44 H 3.262282 3.969341 4.037289 10.875513 4.124866 45 H 2.521354 4.195807 2.736959 9.113750 3.755216 46 H 5.644402 6.908392 3.002417 9.651956 6.641779 47 H 6.655786 7.875204 3.486584 10.576272 7.731727 48 H 6.075137 6.861162 4.184978 11.331888 6.939153 11 12 13 14 15 11 C 0.000000 12 C 2.522833 0.000000 13 C 3.345451 1.553561 0.000000 14 C 4.760679 2.549379 1.563861 0.000000 15 C 5.838832 3.921352 2.560204 1.535515 0.000000 16 C 5.442694 2.967957 2.521246 1.506466 2.487534 17 C 7.220298 4.774701 4.810333 3.917152 4.684125 18 C 6.667103 4.355011 4.256428 3.668953 4.359849 19 C 10.327576 8.891799 8.889448 8.909633 9.277418 20 C 7.370532 5.318432 5.261451 4.931486 5.495302 21 C 8.339266 6.338357 6.492136 6.137624 6.787280 22 C 9.209764 7.409962 7.554235 7.334114 7.902715 23 C 9.212851 7.603417 7.588063 7.528285 7.942798 24 C 8.345489 6.779581 6.570020 6.589314 6.879465 25 C 7.381567 5.594334 5.322402 5.229910 5.568366 26 C 3.218258 2.512382 1.526219 2.538081 3.003624 27 C 3.604331 3.567592 2.533093 3.629261 3.682418 28 C 4.236489 4.702383 3.806422 4.779011 4.685231 29 C 4.540026 5.064198 4.350956 5.133796 5.126490 30 C 4.234080 4.383336 3.849064 4.427635 4.659256 31 C 3.577131 3.107893 2.563010 3.125076 3.625357 32 H 3.131746 4.461316 5.201017 6.635843 7.615247 33 H 1.080481 2.855222 3.537832 4.813279 5.837740 34 H 4.371112 2.654330 1.924555 2.489223 3.077218 35 H 4.873959 2.750370 2.166518 1.092136 2.154568 36 H 8.144368 5.732726 5.869358 4.953833 5.684043 37 H 8.577738 6.487603 6.781269 6.303503 7.067211 38 H 10.037573 8.262321 8.510646 8.263547 8.883163 39 H 8.598757 7.242832 6.914765 7.064605 7.216588 40 H 6.848853 5.128708 4.619368 4.608383 4.789668 41 H 3.910024 3.807489 2.725250 3.871169 3.833212 42 H 5.363551 6.108763 5.433807 6.185479 6.094411 43 H 4.889628 5.066419 4.698341 5.102186 5.372326 44 H 2.734617 1.090389 2.190284 2.808457 4.227281 45 H 3.309233 1.090325 2.180528 2.761530 4.198284 46 H 6.021919 4.220158 2.781455 2.169408 1.092020 47 H 6.795407 4.715575 3.510936 2.171637 1.092362 48 H 5.800442 4.242458 2.824759 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226562 1.365988 0.000000 19 C 7.735001 6.613750 5.702314 0.000000 20 C 3.596563 2.537528 1.474690 4.227706 0.000000 21 C 4.716965 3.034810 2.503556 3.719628 1.400220 22 C 5.972937 4.411656 3.775477 2.453562 2.420870 23 C 6.316494 5.202785 4.266845 1.435477 2.792229 24 C 5.538422 4.939319 3.764782 2.453884 2.420968 25 C 4.155790 3.756619 2.486835 3.720234 1.399826 26 C 3.866633 6.243154 5.748854 10.259883 6.750079 27 C 4.882324 7.241215 6.555595 10.499952 7.364987 28 C 6.138008 8.535032 7.909626 11.835938 8.746532 29 C 6.585705 8.991329 8.551650 12.881116 9.539864 30 C 5.874076 8.213809 7.955394 12.695022 9.080199 31 C 4.527636 6.847967 6.598200 11.452072 7.747492 32 H 6.810101 8.017867 7.115247 8.890651 7.194260 33 H 5.698031 7.609685 7.193101 11.233200 8.048768 34 H 2.454470 4.196841 3.177042 7.072799 3.773543 35 H 2.120029 4.267155 4.329063 9.790251 5.699077 36 H 3.489787 1.079773 2.208712 6.611337 2.939984 37 H 4.822911 2.753571 2.729189 4.584792 2.161085 38 H 6.859614 5.077232 4.648683 2.675222 3.403700 39 H 6.179877 5.875684 4.633388 2.675754 3.403951 40 H 3.778452 4.022960 2.686425 4.593757 2.150868 41 H 4.904311 7.144025 6.284332 9.742274 6.906689 42 H 7.650919 10.059150 9.629513 13.899843 10.611794 43 H 6.517581 8.772655 8.654724 13.586547 9.854590 44 H 3.356913 5.096180 4.951625 9.788366 6.059758 45 H 2.578862 3.930222 3.508493 8.030201 4.423002 46 H 2.771846 4.806184 4.202772 8.590957 5.103250 47 H 2.697503 4.501187 4.416773 9.468427 5.611692 48 H 3.440345 5.716561 5.412663 10.250082 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407622 1.386129 0.000000 26 C 8.006319 9.043036 8.998944 7.905657 6.703333 27 C 8.679774 9.582237 9.339064 8.133298 7.057922 28 C 10.062974 10.965575 10.699677 9.473799 8.422799 29 C 10.818804 11.821085 11.682091 10.511709 9.379225 30 C 10.293931 11.396720 11.420294 10.344016 9.121958 31 C 8.937360 10.064553 10.148244 9.122557 7.868127 32 H 7.952092 8.385341 8.109611 7.360995 6.873098 33 H 9.046277 10.004238 10.065956 9.180689 8.133508 34 H 5.092801 5.979281 5.819149 4.709961 3.527804 35 H 6.793359 8.061481 8.385837 7.534750 6.162466 36 H 2.942569 4.261899 5.272340 5.281356 4.281197 37 H 1.084410 2.133433 3.385715 3.873290 3.401893 38 H 2.146910 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156912 1.083981 2.147663 40 H 3.395593 3.872652 3.390812 2.142503 1.083568 41 H 8.240180 9.027720 8.652602 7.394091 6.420542 42 H 11.896825 12.887972 12.720996 11.530982 10.420408 43 H 11.021286 12.176245 12.283202 11.253291 9.998504 44 H 6.997138 8.149464 8.469817 7.717740 6.493560 45 H 5.341413 6.429014 6.724708 6.024194 4.851275 46 H 6.461976 7.449108 7.319527 6.159813 4.928339 47 H 6.817016 7.974529 8.117425 7.144893 5.828565 48 H 7.844302 8.946461 8.938407 7.825003 6.542893 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405801 1.385322 0.000000 29 C 2.825142 2.428873 1.384964 0.000000 30 C 2.442994 2.785983 2.380801 1.390395 0.000000 31 C 1.394874 2.378972 2.720553 2.394031 1.384298 32 H 5.561902 5.495482 6.274091 7.041914 7.094911 33 H 3.048156 3.539617 3.914474 3.897705 3.446151 34 H 3.196837 3.609064 4.993435 5.876958 5.635023 35 H 2.758249 4.039951 4.998493 5.055458 4.099253 36 H 7.296782 8.316392 9.605164 10.031069 9.209055 37 H 8.304790 9.118930 10.487711 11.129132 10.479937 38 H 10.014362 10.598366 11.982569 12.807933 12.337846 39 H 8.132850 8.176092 9.463601 10.594343 10.568253 40 H 5.898861 6.138667 7.481846 8.487210 8.320975 41 H 2.145983 1.081634 2.146037 3.402907 3.867511 42 H 3.908119 3.404802 2.147614 1.083161 2.162272 43 H 3.410092 3.868881 3.377354 2.162254 1.083392 44 H 2.752002 3.992026 4.927455 4.986613 4.058100 45 H 3.461336 4.469256 5.690138 6.121486 5.430700 46 H 3.332366 3.678439 4.770883 5.476425 5.248618 47 H 4.010320 4.743091 5.666973 5.990305 5.425975 48 H 2.668822 3.205845 3.956841 4.271296 3.876139 31 32 33 34 35 31 C 0.000000 32 H 6.402672 0.000000 33 H 2.984579 4.162574 0.000000 34 H 4.434896 5.021171 4.936276 0.000000 35 H 2.823616 7.125717 4.719633 3.491900 0.000000 36 H 7.845580 8.831616 8.538789 5.237004 5.212244 37 H 9.101250 8.409927 9.218453 5.623282 6.806170 38 H 10.991064 9.131686 10.836256 7.000005 8.928302 39 H 9.423211 7.408955 9.460326 4.996387 8.072305 40 H 7.125121 6.520519 7.560756 2.753112 5.623812 41 H 3.366998 5.156404 4.121544 3.169292 4.522476 42 H 3.386795 7.800768 4.659735 6.930343 6.062782 43 H 2.135573 7.887650 3.963413 6.556611 4.571931 44 H 2.820946 5.160794 2.697730 3.633233 2.563463 45 H 4.113573 4.604315 3.797369 2.539288 3.069952 46 H 4.259111 7.388509 6.178338 2.649077 3.061378 47 H 4.433033 8.585708 6.758483 3.890606 2.512754 48 H 3.077168 7.833837 5.640293 3.743935 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.336544 0.000000 38 H 4.726912 2.457515 0.000000 39 H 6.291746 4.957229 4.303254 0.000000 40 H 4.747368 4.297984 4.956500 2.472227 0.000000 41 H 8.219761 8.790853 10.066161 7.334382 5.456571 42 H 11.095001 12.212205 13.879318 11.572872 9.508703 43 H 9.718828 11.123569 13.085586 11.529946 9.239076 44 H 5.986321 7.000483 8.945736 8.242377 6.075808 45 H 4.835788 5.446953 7.241095 6.598799 4.560784 46 H 5.817062 6.899459 8.476093 6.381080 4.040948 47 H 5.393166 7.007474 8.908415 7.555928 5.157735 48 H 6.714379 8.125954 9.936996 8.086112 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950493 2.518632 0.000000 44 H 4.474787 5.983535 4.537947 0.000000 45 H 4.538615 7.176641 6.087127 1.772033 0.000000 46 H 3.518009 6.436366 6.083094 4.762113 4.410775 47 H 4.911923 6.909834 6.006470 4.907687 4.852663 48 H 3.563775 5.172593 4.574423 4.424437 4.755956 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319489 0.0729772 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4909528090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4484971139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000045 -0.000021 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1283 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2783 373. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000493 0.000002054 0.000000766 2 9 0.000000386 0.000002288 0.000001633 3 9 -0.000002467 -0.000000213 0.000000002 4 8 -0.000001924 -0.000000223 -0.000000480 5 7 0.000001468 -0.000001906 0.000000339 6 7 0.000001876 -0.000001220 -0.000000393 7 7 0.000001285 -0.000001808 0.000000957 8 7 0.000000162 0.000000878 0.000002191 9 7 -0.000000540 -0.000002724 -0.000002229 10 6 0.000002448 -0.000000864 -0.000001103 11 6 0.000003321 0.000000821 -0.000000561 12 6 0.000000368 0.000000226 0.000000316 13 6 0.000000958 0.000000036 0.000000480 14 6 -0.000001014 0.000000776 0.000000567 15 6 -0.000001370 0.000001567 0.000000901 16 6 -0.000000099 0.000000750 0.000000347 17 6 0.000000420 0.000001307 0.000000720 18 6 0.000000134 0.000000160 -0.000001606 19 6 0.000001012 -0.000003489 -0.000000998 20 6 0.000000392 -0.000000483 0.000000248 21 6 0.000000917 -0.000000659 -0.000000493 22 6 0.000000088 -0.000000955 -0.000000755 23 6 -0.000000713 -0.000001225 -0.000001670 24 6 -0.000000698 -0.000001678 -0.000001302 25 6 -0.000000908 -0.000000961 -0.000000293 26 6 -0.000001171 0.000000881 0.000000134 27 6 -0.000000931 0.000000460 0.000000285 28 6 0.000000348 0.000000058 -0.000001562 29 6 -0.000001185 0.000000578 0.000000635 30 6 -0.000000276 0.000001084 0.000001163 31 6 0.000000912 0.000000867 0.000000692 32 1 0.000001948 -0.000002485 -0.000001214 33 1 0.000001541 -0.000000415 0.000000056 34 1 -0.000000419 0.000000010 -0.000000768 35 1 0.000000019 0.000001771 0.000000959 36 1 0.000000476 0.000001402 0.000000993 37 1 0.000000693 0.000000256 0.000000215 38 1 0.000001060 -0.000001292 -0.000000453 39 1 -0.000000979 -0.000002329 -0.000001422 40 1 -0.000001070 -0.000000960 -0.000000765 41 1 -0.000000922 -0.000000454 -0.000000577 42 1 -0.000000838 0.000000872 0.000000277 43 1 0.000000017 0.000001916 0.000001195 44 1 0.000000619 0.000001234 0.000000341 45 1 0.000001208 -0.000000126 0.000000815 46 1 -0.000002076 0.000000916 0.000000032 47 1 -0.000002055 0.000001780 0.000000767 48 1 -0.000001931 0.000001516 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001555 RMS 0.000000329 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= -5.16D-10 DEPred=-7.07D-10 R= 7.30D-01 Trust test= 7.30D-01 RLast= 3.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00312 0.00330 0.00394 Eigenvalues --- 0.00801 0.00883 0.01046 0.01200 0.01399 Eigenvalues --- 0.01650 0.01707 0.01756 0.01892 0.02024 Eigenvalues --- 0.02078 0.02123 0.02159 0.02164 0.02180 Eigenvalues --- 0.02202 0.02206 0.02226 0.02238 0.02244 Eigenvalues --- 0.02277 0.02302 0.02338 0.02431 0.02535 Eigenvalues --- 0.02763 0.02899 0.03157 0.04077 0.04360 Eigenvalues --- 0.04683 0.05118 0.05300 0.05420 0.05537 Eigenvalues --- 0.05598 0.05916 0.06286 0.06573 0.07194 Eigenvalues --- 0.07707 0.08186 0.08420 0.08834 0.11721 Eigenvalues --- 0.13361 0.13897 0.14702 0.14851 0.15172 Eigenvalues --- 0.15475 0.15668 0.15879 0.15909 0.15957 Eigenvalues --- 0.15998 0.16026 0.16062 0.16600 0.17668 Eigenvalues --- 0.18748 0.19419 0.19876 0.20746 0.21360 Eigenvalues --- 0.21930 0.21991 0.22420 0.22684 0.22857 Eigenvalues --- 0.23214 0.23710 0.24190 0.24538 0.24704 Eigenvalues --- 0.25077 0.25198 0.25449 0.25838 0.27177 Eigenvalues --- 0.28124 0.28750 0.29435 0.30072 0.30842 Eigenvalues --- 0.32388 0.33118 0.33844 0.34346 0.34425 Eigenvalues --- 0.34515 0.34788 0.34816 0.35288 0.35477 Eigenvalues --- 0.35499 0.35523 0.35529 0.35596 0.35608 Eigenvalues --- 0.35680 0.36020 0.36260 0.36479 0.36649 Eigenvalues --- 0.37523 0.38833 0.40490 0.40910 0.41691 Eigenvalues --- 0.42484 0.43129 0.44082 0.45071 0.45487 Eigenvalues --- 0.45979 0.46265 0.47172 0.47330 0.47399 Eigenvalues --- 0.48249 0.48715 0.49451 0.50021 0.51456 Eigenvalues --- 0.53098 0.53839 0.54423 0.56069 0.59300 Eigenvalues --- 0.62568 0.66926 1.27099 Eigenvalue 1 is 3.37D-08 Eigenvector: D74 D44 D42 D64 D43 1 -0.18970 0.18930 0.18574 0.17169 0.16105 D66 D59 D73 D2 D68 1 0.16051 0.16009 -0.15922 0.15876 0.15760 Eigenvalue 2 is 9.29D-06 Eigenvector: D17 D18 D19 D38 D32 1 0.29964 0.29571 0.29433 0.21968 0.21945 D37 D31 D14 D36 D15 1 0.21072 0.21049 0.21009 0.20621 0.20616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-5.85237874D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.34458 0.07298 0.00874 0.30500 0.26869 Iteration 1 RMS(Cart)= 0.00008725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00001 0.00001 3.27561 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 -0.00001 2.54118 R5 2.65380 0.00000 0.00000 0.00000 -0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00001 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00001 0.00001 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00001 0.00001 2.46212 R14 2.60714 0.00000 0.00000 0.00000 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04181 R18 2.93581 0.00000 0.00000 0.00002 0.00002 2.93583 R19 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06041 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95526 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00002 0.00002 2.84683 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00001 0.00001 2.06362 R27 2.06426 0.00000 0.00000 -0.00001 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 -0.00001 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64604 R34 2.64529 0.00000 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0.00172 D104 3.13832 0.00000 -0.00001 0.00001 0.00000 3.13832 D105 -0.02231 0.00000 0.00000 0.00002 0.00002 -0.02228 D106 3.10857 0.00000 0.00000 0.00001 0.00001 3.10858 D107 -3.13281 0.00000 0.00001 0.00001 0.00002 -3.13279 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 -0.00001 -0.00001 -3.13695 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D116 3.14014 0.00000 0.00000 0.00001 0.00001 3.14015 D117 0.00067 0.00000 0.00000 0.00000 -0.00001 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 -0.00001 -0.00001 -3.14033 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13181 0.00000 -0.00001 -0.00001 -0.00001 3.13179 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00872 0.00000 0.00000 -0.00001 -0.00002 -0.00873 D124 -3.13977 0.00000 0.00000 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-9.650635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992860 7.927291 6.676668 2 9 0 -2.008247 10.811940 2.835709 3 9 0 2.410654 9.471103 -0.001264 4 8 0 1.072962 8.393656 4.469825 5 7 0 1.117542 11.168730 5.085075 6 7 0 2.150353 10.905536 5.917443 7 7 0 2.702168 12.547867 4.464243 8 7 0 -0.511174 7.358243 6.486021 9 7 0 3.789613 4.282665 11.979305 10 6 0 3.071492 11.757100 5.506536 11 6 0 1.466784 12.143131 4.227387 12 6 0 -0.105035 10.396009 5.144814 13 6 0 -0.064667 9.169006 4.192752 14 6 0 -1.365138 8.319058 4.371684 15 6 0 -1.373280 7.103776 3.433158 16 6 0 -1.499118 7.859031 5.799931 17 6 0 -2.209168 7.235598 8.040178 18 6 0 -0.890783 7.007284 7.765132 19 6 0 2.997916 4.745061 11.268942 20 6 0 0.109886 6.429461 8.681367 21 6 0 -0.108309 6.398985 10.064149 22 6 0 0.832875 5.844286 10.916425 23 6 0 2.017685 5.316955 10.389918 24 6 0 2.251574 5.349789 9.010883 25 6 0 1.300937 5.903291 8.167504 26 6 0 0.061697 9.652652 2.750709 27 6 0 1.187189 9.326271 1.996232 28 6 0 1.312094 9.800791 0.700717 29 6 0 0.351353 10.601217 0.105384 30 6 0 -0.777157 10.933024 0.846716 31 6 0 -0.900415 10.457836 2.141040 32 1 0 4.041792 11.814095 5.979231 33 1 0 0.799056 12.522143 3.467176 34 1 0 0.906293 7.948149 5.319979 35 1 0 -2.219962 8.956392 4.135381 36 1 0 -2.757642 7.021896 8.945393 37 1 0 -1.011568 6.826111 10.485606 38 1 0 0.658271 5.826127 11.985981 39 1 0 3.170474 4.941497 8.605991 40 1 0 1.475907 5.925108 7.098379 41 1 0 1.960865 8.706622 2.429120 42 1 0 0.483656 10.955009 -0.909784 43 1 0 -1.560794 11.556137 0.432737 44 1 0 -0.945955 11.045408 4.899711 45 1 0 -0.211195 10.061180 6.177010 46 1 0 -0.493678 6.482458 3.614204 47 1 0 -2.269518 6.501884 3.599689 48 1 0 -1.364789 7.426151 2.389572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903431 0.000000 3 F 8.727892 5.419681 0.000000 4 O 4.649577 4.244087 4.789671 0.000000 5 N 5.471335 3.867493 5.515879 2.842807 0.000000 6 N 5.991578 5.176851 6.095608 3.092880 1.352333 7 N 7.660151 5.277649 5.430673 4.462266 2.190546 8 N 2.553220 5.243475 7.422002 2.765251 4.374377 9 N 9.348968 12.643257 13.128421 8.981800 10.103873 10 C 7.267256 5.816389 5.999862 4.047425 2.083681 11 C 6.607626 3.972993 5.090394 3.777887 1.344268 12 C 4.096423 3.021122 5.802264 2.419236 1.447536 13 C 4.035593 2.884146 4.879370 1.404328 2.488525 14 C 2.848845 2.997877 5.891221 2.441215 3.846201 15 C 3.717738 3.809280 5.631842 2.953400 5.045481 16 C 1.733377 4.214914 7.179064 2.944589 4.279257 17 C 1.718072 6.317997 9.539655 4.986070 5.938784 18 C 2.539665 6.326401 8.791291 4.078894 5.341695 19 C 8.191762 11.532047 12.235109 7.952716 9.112603 20 C 3.986145 7.606861 9.483312 4.745805 6.034017 21 C 4.704400 8.679532 10.821073 6.055624 7.003167 22 C 6.078708 9.901895 11.612024 6.936539 7.901606 23 C 6.760743 10.171974 11.197680 6.738405 7.949521 24 C 6.292548 9.279760 9.911071 5.592447 7.110420 25 C 4.975527 7.967031 8.982735 4.463936 6.104085 26 C 5.265012 2.373993 3.622694 2.358620 2.977007 27 C 6.429342 3.622533 2.346877 2.646031 3.597285 28 C 7.599646 4.074957 1.344733 4.030308 4.596923 29 C 7.843176 3.614801 2.351437 4.943924 5.070152 30 C 6.923302 2.342293 3.608105 4.795649 4.648562 31 C 5.599456 1.354713 4.065253 3.684874 3.639350 32 H 8.067218 6.891227 6.626956 4.774061 3.125260 33 H 6.766988 3.347311 4.892460 4.257315 2.133250 34 H 4.128491 4.781991 5.735688 0.974175 3.236039 35 H 2.848607 2.275309 6.230519 3.357361 4.115251 36 H 2.454013 7.228712 10.618502 6.048634 6.864062 37 H 4.432394 8.683382 11.343810 6.556835 7.249633 38 H 6.777496 10.756213 12.651116 7.953413 8.739384 39 H 7.115050 9.725091 9.755997 5.781421 7.442432 40 H 4.914922 7.361440 7.990792 3.628414 5.628267 41 H 6.571789 4.511266 2.587181 2.247397 3.718503 42 H 8.877359 4.500974 2.596288 5.987320 6.032067 43 H 7.362473 2.555057 4.506453 5.765070 5.382176 44 H 4.131592 2.333040 6.145308 3.360449 2.075473 45 H 3.541299 3.867470 6.737459 2.710014 2.045613 46 H 4.208580 4.652353 5.517132 2.615173 5.169201 47 H 3.467392 4.385033 6.609624 3.938034 5.954662 48 H 4.613128 3.475147 4.914458 3.347559 5.237806 6 7 8 9 10 6 N 0.000000 7 N 2.261314 0.000000 8 N 4.471051 6.430036 0.000000 9 N 9.126652 11.223737 7.624442 0.000000 10 C 1.320039 1.359444 5.757155 9.913608 0.000000 11 C 2.203451 1.321396 5.648796 11.281609 2.088140 12 C 2.437898 3.601953 3.345416 9.962506 3.474728 13 C 3.300971 4.375591 2.955894 9.968059 4.273143 14 C 4.630110 5.868082 2.474438 10.036923 5.726405 15 C 5.748134 6.878266 3.182444 10.375488 6.760793 16 C 4.755380 6.435842 1.302897 8.885141 6.014274 17 C 6.081107 8.070238 2.305131 7.760277 7.399235 18 C 5.278146 7.382630 1.379638 6.862136 6.584955 19 C 8.204168 10.357374 6.482188 1.159832 9.076312 20 C 5.642520 7.870131 2.463310 5.387533 6.872729 21 C 6.527307 8.778752 3.726322 4.831193 7.719610 22 C 7.234765 9.490148 4.871038 3.508657 8.321038 23 C 7.159111 9.373806 5.079606 2.595310 8.150669 24 C 6.359713 8.525685 4.247539 3.509394 7.348902 25 C 5.550382 7.734856 2.868452 4.832159 6.669536 26 C 3.995048 4.276747 4.420978 11.309337 4.591530 27 C 4.335627 4.331850 5.188042 11.483568 4.667094 28 C 5.397903 4.862393 6.539119 12.798217 5.478916 29 C 6.091718 5.321224 7.209255 13.882929 6.156919 30 C 5.855198 5.272564 6.682183 13.748353 6.099600 31 C 4.875330 4.769079 5.351434 12.526794 5.365696 32 H 2.099248 2.151326 6.390693 9.632597 1.080821 33 H 3.231598 2.148637 6.123397 12.218378 3.147736 34 H 3.263554 5.011473 1.927915 8.129941 4.385316 35 H 5.106325 6.101985 3.316556 10.930959 6.141947 36 H 6.952666 8.968088 3.347874 7.718455 8.259946 37 H 6.892574 9.098745 4.065740 5.634855 8.110313 38 H 8.053190 10.292515 5.827911 3.491077 9.109517 39 H 6.621080 8.673538 4.887685 3.492369 7.487915 40 H 5.162766 7.232104 2.525341 5.645733 6.252359 41 H 4.127896 4.409810 4.938375 10.682778 4.473187 42 H 7.027898 6.028197 8.283981 14.885502 6.964869 43 H 6.654163 5.950581 7.440851 14.657881 6.873273 44 H 3.262279 3.969360 4.037400 10.875705 4.124878 45 H 2.521353 4.195816 2.737032 9.113963 3.755225 46 H 5.644416 6.908342 3.002439 9.651973 6.641778 47 H 6.655779 7.875216 3.486550 10.576198 7.731736 48 H 6.075214 6.861224 4.184993 11.331917 6.939249 11 12 13 14 15 11 C 0.000000 12 C 2.522841 0.000000 13 C 3.345439 1.553573 0.000000 14 C 4.760687 2.549376 1.563858 0.000000 15 C 5.838824 3.921353 2.560200 1.535515 0.000000 16 C 5.442700 2.967980 2.521251 1.506475 2.487541 17 C 7.220379 4.774798 4.810367 3.917157 4.684092 18 C 6.667135 4.355103 4.256455 3.668958 4.359830 19 C 10.327599 8.891932 8.889497 8.909650 9.277413 20 C 7.370559 5.318543 5.261486 4.931495 5.495287 21 C 8.339300 6.338459 6.492166 6.137627 6.787262 22 C 9.209805 7.410084 7.554278 7.334125 7.902703 23 C 9.212869 7.603541 7.588106 7.528297 7.942788 24 C 8.345491 6.779707 6.570066 6.589335 6.879466 25 C 7.381574 5.594455 5.322445 5.229927 5.568360 26 C 3.218282 2.512393 1.526228 2.538088 3.003608 27 C 3.604293 3.567598 2.533097 3.629273 3.682423 28 C 4.236494 4.702397 3.806433 4.779027 4.685227 29 C 4.540109 5.064213 4.350963 5.133800 5.126454 30 C 4.234214 4.383353 3.849073 4.427634 4.659205 31 C 3.577247 3.107912 2.563022 3.125078 3.625313 32 H 3.131755 4.461322 5.201059 6.635841 7.615287 33 H 1.080477 2.855222 3.537797 4.813293 5.837714 34 H 4.371016 2.654333 1.924551 2.489224 3.077257 35 H 4.874000 2.750340 2.166516 1.092135 2.154571 36 H 8.144471 5.732832 5.869394 4.953839 5.684004 37 H 8.577776 6.487683 6.781282 6.303487 7.067174 38 H 10.037630 8.262446 8.510693 8.263559 8.883151 39 H 8.598736 7.242955 6.914813 7.064633 7.216602 40 H 6.848831 5.128815 4.619405 4.608405 4.789673 41 H 3.909920 3.807488 2.725248 3.871182 3.833240 42 H 5.363646 6.108781 5.433815 6.185482 6.094371 43 H 4.889801 5.066439 4.698351 5.102182 5.372263 44 H 2.734653 1.090386 2.190284 2.808472 4.227275 45 H 3.309255 1.090325 2.180532 2.761481 4.198262 46 H 6.021846 4.220153 2.781422 2.169405 1.092022 47 H 6.795412 4.715571 3.510930 2.171635 1.092359 48 H 5.800455 4.242452 2.824769 2.173948 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226557 1.365985 0.000000 19 C 7.734998 6.613729 5.702308 0.000000 20 C 3.596559 2.537517 1.474688 4.227702 0.000000 21 C 4.716952 3.034796 2.503552 3.719627 1.400222 22 C 5.972930 4.411640 3.775474 2.453562 2.420872 23 C 6.316489 5.202764 4.266837 1.435478 2.792223 24 C 5.538428 4.939307 3.764783 2.453885 2.420970 25 C 4.155794 3.756606 2.486834 3.720235 1.399826 26 C 3.866649 6.243193 5.748881 10.259928 6.750110 27 C 4.882332 7.241232 6.555599 10.499970 7.364994 28 C 6.138023 8.535056 7.909633 11.835952 8.746539 29 C 6.585719 8.991363 8.551666 12.881144 9.539881 30 C 5.874096 8.213861 7.955428 12.695072 9.080236 31 C 4.527662 6.848028 6.598244 11.452134 7.747542 32 H 6.810019 8.017770 7.115137 8.890555 7.194144 33 H 5.698067 7.609816 7.193167 11.233234 8.048821 34 H 2.454444 4.196821 3.177024 7.072823 3.773541 35 H 2.120035 4.267164 4.329068 9.790263 5.699085 36 H 3.489787 1.079772 2.208709 6.611301 2.939967 37 H 4.822880 2.753551 2.729173 4.584796 2.161080 38 H 6.859609 5.077221 4.648684 2.675218 3.403705 39 H 6.179891 5.875677 4.633392 2.675756 3.403955 40 H 3.778464 4.022952 2.686426 4.593759 2.150868 41 H 4.904310 7.144022 6.284319 9.742273 6.906676 42 H 7.650932 10.059182 9.629527 13.899868 10.611809 43 H 6.517605 8.772719 8.654767 13.586608 9.854637 44 H 3.356991 5.096361 4.951780 9.788544 6.059925 45 H 2.578836 3.930293 3.508596 8.030398 4.423153 46 H 2.771871 4.806181 4.202778 8.590971 5.103258 47 H 2.697486 4.501102 4.416702 9.468353 5.611618 48 H 3.440346 5.716523 5.412650 10.250105 6.538711 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399665 0.000000 24 C 2.789126 2.426587 1.399114 0.000000 25 C 2.414321 2.789109 2.407621 1.386132 0.000000 26 C 8.006351 9.043079 8.998982 7.905692 6.703364 27 C 8.679782 9.582254 9.339074 8.133306 7.057927 28 C 10.062985 10.965594 10.699684 9.473800 8.422798 29 C 10.818828 11.821119 11.682111 10.511719 9.379232 30 C 10.293976 11.396775 11.420336 10.344049 9.121986 31 C 8.937414 10.064617 10.148298 9.122605 7.868171 32 H 7.951938 8.385204 8.109500 7.360914 6.873022 33 H 9.046349 10.004310 10.065989 9.180695 8.133521 34 H 5.092787 5.979284 5.819163 4.709992 3.527831 35 H 6.793357 8.061487 8.385845 7.534769 6.162481 36 H 2.942550 4.261871 5.272308 5.281333 4.281175 37 H 1.084408 2.133438 3.385718 3.873297 3.401893 38 H 2.146916 1.083867 2.157471 3.408331 3.872950 39 H 3.873100 3.408445 2.156915 1.083982 2.147669 40 H 3.395598 3.872660 3.390812 2.142504 1.083568 41 H 8.240166 9.027717 8.652594 7.394082 6.420531 42 H 11.896848 12.888005 12.721013 11.530987 10.420411 43 H 11.021344 12.176313 12.283255 11.253332 9.998540 44 H 6.997308 8.149647 8.469989 7.717901 6.493718 45 H 5.341545 6.429178 6.724892 6.024390 4.851459 46 H 6.461986 7.449123 7.319538 6.159829 4.928349 47 H 6.816938 7.974452 8.117350 7.144831 5.828498 48 H 7.844294 8.946465 8.938421 7.825032 6.542912 26 27 28 29 30 26 C 0.000000 27 C 1.393733 0.000000 28 C 2.405806 1.385326 0.000000 29 C 2.825140 2.428871 1.384965 0.000000 30 C 2.442994 2.785982 2.380806 1.390396 0.000000 31 C 1.394875 2.378970 2.720557 2.394029 1.384294 32 H 5.562046 5.495663 6.274341 7.042194 7.095158 33 H 3.048115 3.539480 3.914366 3.897696 3.446238 34 H 3.196846 3.609075 4.993449 5.876966 5.635030 35 H 2.758272 4.039981 4.998534 5.055490 4.099278 36 H 7.296826 8.316411 9.605191 10.031109 9.209116 37 H 8.304809 9.118926 10.487715 11.129150 10.479975 38 H 10.014412 10.598389 11.982596 12.807977 12.337912 39 H 8.132884 8.176098 9.463596 10.594347 10.568279 40 H 5.898882 6.138662 7.481833 8.487201 8.320986 41 H 2.145980 1.081634 2.146039 3.402906 3.867510 42 H 3.908119 3.404802 2.147614 1.083162 2.162273 43 H 3.410092 3.868879 3.377356 2.162253 1.083390 44 H 2.751971 3.991983 4.927413 4.986570 4.058065 45 H 3.461344 4.469281 5.690166 6.121498 5.430696 46 H 3.332296 3.678372 4.770802 5.476319 5.248513 47 H 4.010320 4.743106 5.666989 5.990297 5.425957 48 H 2.668818 3.205896 3.956874 4.271265 3.876065 31 32 33 34 35 31 C 0.000000 32 H 6.402856 0.000000 33 H 2.984661 4.162582 0.000000 34 H 4.434905 5.021106 4.936172 0.000000 35 H 2.823639 7.125715 4.719698 3.491890 0.000000 36 H 7.845649 8.831512 8.538951 5.236983 5.212254 37 H 9.101295 8.409748 9.218541 5.623243 6.806149 38 H 10.991138 9.131540 10.836350 7.000006 8.928309 39 H 9.423254 7.408891 9.460297 4.996433 8.072331 40 H 7.125148 6.520462 7.560729 2.753155 5.623832 41 H 3.366996 5.156543 4.121354 3.169301 4.522502 42 H 3.386792 7.801083 4.659739 6.930352 6.062814 43 H 2.135571 7.887909 3.963569 6.556617 4.571952 44 H 2.820919 5.160801 2.697770 3.633244 2.563452 45 H 4.113565 4.604317 3.797387 2.539327 3.069845 46 H 4.259023 7.388518 6.178234 2.649120 3.061378 47 H 4.433019 8.585711 6.758493 3.890611 2.512774 48 H 3.077097 7.833954 5.640265 3.744006 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336527 0.000000 38 H 4.726891 2.457531 0.000000 39 H 6.291725 4.957236 4.303262 0.000000 40 H 4.747351 4.297981 4.956509 2.472234 0.000000 41 H 8.219758 8.790827 10.066161 7.334375 5.456554 42 H 11.095040 12.212224 13.879362 11.572869 9.508688 43 H 9.718904 11.123622 13.085668 11.529979 9.239092 44 H 5.986519 7.000643 8.945930 8.242525 6.075938 45 H 4.835865 5.447042 7.241256 6.598998 4.560956 46 H 5.817053 6.899454 8.476108 6.381105 4.040962 47 H 5.393072 7.007382 8.908338 7.555883 5.157684 48 H 6.714332 8.125920 9.936997 8.086160 5.700486 41 42 43 44 45 41 H 0.000000 42 H 4.287852 0.000000 43 H 4.950491 2.518629 0.000000 44 H 4.474745 5.983493 4.537921 0.000000 45 H 4.538651 7.176657 6.087116 1.772024 0.000000 46 H 3.517969 6.436254 6.082983 4.762100 4.410785 47 H 4.911948 6.909822 6.006443 4.907697 4.852614 48 H 3.563867 5.172557 4.574320 4.424392 4.755927 46 47 48 46 H 0.000000 47 H 1.776005 0.000000 48 H 1.774575 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319462 0.0729766 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4826311074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4401757116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000033 0.000008 -0.000015 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3606 3439. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1283 226. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000003909 0.000001296 0.000000907 2 9 -0.000000318 0.000001850 0.000000640 3 9 -0.000001373 0.000000029 -0.000001583 4 8 -0.000002115 0.000000353 0.000002129 5 7 0.000003859 -0.000004961 -0.000001472 6 7 0.000002239 0.000000253 0.000001147 7 7 0.000005968 -0.000001624 -0.000002333 8 7 -0.000005805 0.000006204 -0.000002333 9 7 -0.000002009 -0.000000596 -0.000004026 10 6 -0.000003769 -0.000004169 -0.000001336 11 6 -0.000000106 0.000001455 0.000007141 12 6 0.000002483 -0.000005042 -0.000003102 13 6 0.000000018 0.000006867 -0.000001327 14 6 0.000000283 -0.000000288 0.000005190 15 6 0.000000817 0.000002902 0.000002653 16 6 0.000000817 -0.000002830 -0.000003344 17 6 -0.000002478 0.000003468 0.000000108 18 6 0.000001283 -0.000002073 0.000000591 19 6 0.000001670 -0.000005998 0.000000195 20 6 0.000002037 -0.000000168 0.000002037 21 6 0.000002477 -0.000004175 -0.000002013 22 6 0.000002594 -0.000001278 -0.000004715 23 6 -0.000000875 -0.000000730 -0.000000366 24 6 -0.000004118 0.000000268 0.000000355 25 6 0.000001515 -0.000000052 0.000002323 26 6 -0.000001210 0.000000056 0.000002827 27 6 0.000000260 0.000000199 -0.000001153 28 6 -0.000003617 -0.000000358 0.000002557 29 6 0.000000405 0.000000576 -0.000001117 30 6 0.000001118 0.000000718 -0.000000710 31 6 0.000001315 0.000000839 0.000005246 32 1 0.000001321 -0.000001660 -0.000002092 33 1 0.000000992 0.000000641 -0.000002457 34 1 0.000000765 -0.000000428 -0.000002793 35 1 -0.000000691 0.000002005 0.000000732 36 1 0.000000261 0.000001335 0.000000988 37 1 -0.000000078 0.000001069 0.000001600 38 1 0.000000987 -0.000000764 -0.000000731 39 1 -0.000001618 -0.000002844 -0.000001460 40 1 -0.000001621 -0.000001618 -0.000001619 41 1 -0.000000735 -0.000000529 -0.000000673 42 1 -0.000000925 0.000000870 0.000000967 43 1 -0.000000533 0.000002474 0.000001078 44 1 0.000000119 0.000003097 -0.000000167 45 1 0.000003170 0.000000641 0.000001695 46 1 -0.000003864 0.000001465 -0.000000614 47 1 -0.000003101 0.000000525 0.000000636 48 1 -0.000001724 0.000000729 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007141 RMS 0.000002372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006175 RMS 0.000001238 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= 1.05D-09 DEPred=-9.65D-11 R=-1.09D+01 Trust test=-1.09D+01 RLast= 3.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00005 0.00236 0.00297 0.00397 Eigenvalues --- 0.00729 0.00925 0.00937 0.01406 0.01529 Eigenvalues --- 0.01641 0.01802 0.01865 0.01924 0.02064 Eigenvalues --- 0.02067 0.02123 0.02139 0.02158 0.02170 Eigenvalues --- 0.02201 0.02205 0.02224 0.02243 0.02264 Eigenvalues --- 0.02279 0.02296 0.02312 0.02431 0.02523 Eigenvalues --- 0.02729 0.02811 0.03159 0.04181 0.04498 Eigenvalues --- 0.04740 0.04958 0.05080 0.05449 0.05546 Eigenvalues --- 0.05636 0.05845 0.06243 0.06482 0.07061 Eigenvalues --- 0.07540 0.08316 0.08554 0.08757 0.12059 Eigenvalues --- 0.13258 0.13639 0.14430 0.14861 0.15220 Eigenvalues --- 0.15380 0.15653 0.15856 0.15915 0.15933 Eigenvalues --- 0.15993 0.16005 0.16031 0.16446 0.16859 Eigenvalues --- 0.17349 0.19473 0.19772 0.21260 0.21690 Eigenvalues --- 0.21926 0.21987 0.22662 0.22681 0.22958 Eigenvalues --- 0.23563 0.23737 0.24380 0.24671 0.24709 Eigenvalues --- 0.25141 0.25251 0.25378 0.26067 0.27891 Eigenvalues --- 0.28569 0.29274 0.29681 0.30084 0.30828 Eigenvalues --- 0.32509 0.33197 0.33699 0.34150 0.34430 Eigenvalues --- 0.34527 0.34771 0.34939 0.35120 0.35292 Eigenvalues --- 0.35469 0.35510 0.35568 0.35591 0.35645 Eigenvalues --- 0.35664 0.36004 0.36267 0.36566 0.36762 Eigenvalues --- 0.37909 0.38326 0.39889 0.41289 0.41499 Eigenvalues --- 0.42543 0.43230 0.44066 0.44947 0.45443 Eigenvalues --- 0.45926 0.46159 0.46621 0.47159 0.47437 Eigenvalues --- 0.47934 0.48631 0.48939 0.49505 0.51534 Eigenvalues --- 0.53172 0.53265 0.53813 0.55443 0.59329 Eigenvalues --- 0.63535 0.66563 1.26821 Eigenvalue 1 is 2.46D-08 Eigenvector: D18 D19 D17 D15 D16 1 -0.31618 -0.29935 -0.29435 -0.21878 -0.20195 D14 D7 D76 D75 D5 1 -0.19695 0.18341 0.18206 0.18130 0.16330 Eigenvalue 2 is 5.43D-05 Eigenvector: D73 D74 D75 D76 D14 1 -0.39447 -0.36252 -0.34398 -0.31204 -0.16665 D47 D45 D46 D44 D13 1 0.14135 0.13736 0.12829 0.12150 -0.11834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-7.54433792D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01472 0.19667 0.31729 0.02064 0.45067 Iteration 1 RMS(Cart)= 0.00029835 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27561 0.00000 -0.00001 0.00005 0.00004 3.27564 R2 3.24669 0.00000 -0.00001 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00001 0.00001 2.56004 R4 2.54118 0.00000 0.00000 -0.00002 -0.00001 2.54116 R5 2.65380 0.00000 0.00000 0.00003 0.00003 2.65382 R6 1.84092 0.00000 0.00000 -0.00002 -0.00002 1.84090 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00002 0.00002 2.54032 R9 2.73545 0.00000 0.00000 -0.00001 -0.00001 2.73543 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 -0.00003 -0.00004 2.56894 R12 2.49708 0.00000 0.00000 0.00001 0.00001 2.49709 R13 2.46212 0.00000 -0.00001 -0.00002 -0.00003 2.46209 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 -0.00001 2.19176 R16 2.04245 0.00000 0.00000 -0.00002 -0.00002 2.04243 R17 2.04181 0.00000 0.00001 0.00002 0.00002 2.04183 R18 2.93583 -0.00001 -0.00002 -0.00001 -0.00003 2.93579 R19 2.06053 0.00000 0.00001 0.00003 0.00004 2.06057 R20 2.06041 0.00000 0.00000 0.00002 0.00002 2.06043 R21 2.95526 0.00000 0.00000 -0.00004 -0.00004 2.95523 R22 2.88415 0.00000 -0.00002 -0.00004 -0.00006 2.88409 R23 2.90170 0.00000 0.00000 -0.00002 -0.00002 2.90168 R24 2.84683 0.00000 -0.00002 0.00000 -0.00002 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06383 R26 2.06362 0.00000 -0.00001 -0.00001 -0.00001 2.06361 R27 2.06426 0.00000 0.00001 -0.00001 0.00000 2.06426 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06412 R29 2.58134 0.00000 0.00001 0.00000 0.00001 2.58135 R30 2.04047 0.00000 0.00000 -0.00001 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00002 0.00002 2.78678 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64604 0.00000 0.00000 0.00000 -0.00001 2.64603 R34 2.64529 0.00000 0.00000 0.00000 -0.00001 2.64528 R35 2.61841 0.00000 0.00000 -0.00002 -0.00002 2.61839 R36 2.04923 0.00000 0.00001 0.00001 0.00001 2.04924 R37 2.64498 0.00000 -0.00001 0.00002 0.00001 2.64500 R38 2.04821 0.00000 0.00000 0.00001 0.00001 2.04822 R39 2.64394 0.00000 0.00000 0.00001 0.00001 2.64395 R40 2.61941 0.00000 -0.00001 -0.00002 -0.00003 2.61938 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00000 0.00000 0.00001 0.00001 2.63379 R44 2.63593 0.00000 0.00000 -0.00005 -0.00005 2.63588 R45 2.61789 0.00000 0.00000 0.00001 0.00001 2.61790 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61720 0.00000 0.00000 -0.00001 -0.00001 2.61720 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.56327 0.00000 0.00001 -0.00002 -0.00002 1.56325 A2 1.86093 0.00000 0.00001 0.00006 0.00007 1.86100 A3 1.91279 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11267 0.00000 0.00001 0.00001 0.00002 2.11269 A5 2.25583 0.00000 -0.00001 0.00000 -0.00001 2.25582 A6 1.78830 0.00000 -0.00001 0.00000 -0.00001 1.78828 A7 1.78570 0.00000 -0.00001 0.00000 -0.00001 1.78569 A8 1.95774 0.00000 0.00001 0.00001 0.00002 1.95775 A9 2.00902 0.00000 0.00001 0.00002 0.00003 2.00905 A10 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A11 2.15141 0.00000 -0.00001 0.00000 -0.00002 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14435 0.00000 0.00001 0.00001 0.00002 2.14437 A14 2.20986 0.00000 -0.00001 -0.00001 -0.00002 2.20984 A15 1.95451 0.00000 0.00000 0.00002 0.00001 1.95453 A16 1.90092 0.00000 -0.00001 0.00000 -0.00001 1.90091 A17 1.86005 0.00000 -0.00001 0.00004 0.00002 1.86007 A18 1.93121 0.00000 0.00001 0.00001 0.00003 1.93124 A19 1.91786 0.00000 0.00000 -0.00006 -0.00006 1.91780 A20 1.89717 0.00000 0.00001 0.00000 0.00001 1.89718 A21 1.91367 0.00000 -0.00001 0.00006 0.00005 1.91372 A22 1.92944 0.00000 0.00000 -0.00002 -0.00002 1.92942 A23 1.86952 0.00000 0.00000 -0.00004 -0.00004 1.86948 A24 1.91508 0.00000 0.00001 0.00000 0.00001 1.91509 A25 1.90805 0.00000 0.00000 -0.00002 -0.00002 1.90803 A26 1.92750 0.00000 0.00000 0.00003 0.00003 1.92752 A27 1.94403 0.00000 0.00001 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 -0.00002 -0.00002 1.92664 A29 1.88490 0.00000 -0.00001 0.00001 0.00001 1.88490 A30 1.91486 0.00000 0.00000 0.00002 0.00001 1.91488 A31 1.90230 0.00000 0.00000 0.00002 0.00002 1.90232 A32 1.88991 0.00000 0.00000 -0.00002 -0.00001 1.88989 A33 1.92272 0.00000 0.00000 -0.00003 -0.00002 1.92269 A34 1.92544 0.00000 0.00000 -0.00001 -0.00001 1.92544 A35 1.92873 0.00000 0.00001 0.00003 0.00004 1.92877 A36 1.89873 0.00000 -0.00001 0.00000 -0.00001 1.89873 A37 1.89659 0.00000 -0.00001 0.00000 -0.00001 1.89658 A38 1.89089 0.00000 0.00000 0.00001 0.00000 1.89089 A39 1.98475 0.00000 0.00000 0.00000 0.00000 1.98475 A40 2.14617 0.00000 0.00000 -0.00008 -0.00008 2.14609 A41 2.15218 0.00000 0.00000 0.00008 0.00008 2.15226 A42 1.92596 0.00000 0.00000 0.00002 0.00002 1.92598 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 -0.00002 -0.00002 2.24716 A45 1.99295 0.00000 -0.00001 -0.00002 -0.00002 1.99293 A46 2.08174 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00001 0.00001 0.00001 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00001 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00001 0.00001 2.10633 A52 2.10022 0.00000 0.00001 0.00001 0.00002 2.10024 A53 2.07649 0.00000 -0.00001 -0.00002 -0.00002 2.07647 A54 2.08799 0.00000 0.00001 -0.00001 0.00000 2.08798 A55 2.09932 0.00000 -0.00001 0.00001 0.00001 2.09932 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09184 0.00000 0.00001 0.00002 0.00003 2.09187 A58 2.09297 0.00000 0.00000 -0.00003 -0.00003 2.09294 A59 2.09836 0.00000 -0.00001 0.00001 0.00000 2.09836 A60 2.08798 0.00000 0.00001 -0.00001 -0.00001 2.08797 A61 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A62 2.09961 0.00000 0.00000 0.00002 0.00002 2.09964 A63 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A64 2.08521 0.00000 0.00000 0.00001 0.00001 2.08521 A65 2.09166 0.00000 0.00000 -0.00002 -0.00002 2.09164 A66 2.09917 0.00000 0.00000 0.00001 0.00001 2.09918 A67 2.13979 0.00000 0.00000 -0.00001 -0.00001 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00001 0.00001 2.08878 A71 2.10135 0.00000 0.00000 -0.00001 -0.00001 2.10134 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07602 0.00000 -0.00001 0.00002 0.00001 2.07603 A74 2.13815 0.00000 0.00001 -0.00001 -0.00001 2.13815 A75 2.06209 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10239 0.00000 0.00000 -0.00001 -0.00001 2.10238 A77 2.11870 0.00000 0.00000 0.00001 0.00001 2.11872 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00001 0.00001 2.11836 A80 2.08324 0.00000 0.00000 -0.00001 -0.00001 2.08323 A81 2.08381 0.00000 0.00001 -0.00001 0.00000 2.08381 A82 2.05165 0.00000 0.00000 0.00000 -0.00001 2.05165 A83 2.14767 0.00000 0.00000 0.00001 0.00001 2.14768 A84 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14139 A85 3.14203 0.00000 -0.00003 0.00001 -0.00002 3.14201 D1 0.00023 0.00000 -0.00001 0.00003 0.00002 0.00025 D2 3.12764 0.00000 0.00005 -0.00007 -0.00002 3.12762 D3 0.00809 0.00000 0.00000 0.00003 0.00002 0.00812 D4 -3.11300 0.00000 0.00001 0.00001 0.00002 -3.11298 D5 1.26202 0.00000 0.00002 -0.00026 -0.00023 1.26179 D6 -0.85159 0.00000 0.00002 -0.00028 -0.00026 -0.85185 D7 -2.95250 0.00000 0.00002 -0.00028 -0.00026 -2.95275 D8 0.00518 0.00000 -0.00004 0.00009 0.00006 0.00524 D9 3.08651 0.00000 0.00001 0.00006 0.00007 3.08658 D10 -0.00624 0.00000 0.00004 -0.00006 -0.00002 -0.00626 D11 -3.14042 0.00000 -0.00002 -0.00008 -0.00010 -3.14052 D12 -3.08115 0.00000 -0.00001 -0.00003 -0.00004 -3.08119 D13 0.06785 0.00000 -0.00007 -0.00005 -0.00012 0.06774 D14 -1.58409 0.00000 0.00001 0.00039 0.00040 -1.58369 D15 2.55742 0.00000 0.00001 0.00036 0.00036 2.55779 D16 0.51361 0.00000 0.00001 0.00034 0.00035 0.51396 D17 1.48417 0.00000 0.00007 0.00035 0.00042 1.48459 D18 -0.65750 0.00000 0.00006 0.00032 0.00038 -0.65712 D19 -2.70131 0.00000 0.00006 0.00030 0.00036 -2.70095 D20 -0.00264 0.00000 0.00002 -0.00010 -0.00008 -0.00272 D21 3.13199 0.00000 0.00001 -0.00001 0.00000 3.13199 D22 -0.00093 0.00000 0.00000 0.00007 0.00007 -0.00086 D23 -3.13543 0.00000 0.00002 -0.00003 -0.00001 -3.13544 D24 0.00425 0.00000 -0.00002 0.00000 -0.00003 0.00422 D25 3.13809 0.00000 0.00004 0.00002 0.00006 3.13814 D26 -0.00850 0.00000 0.00002 -0.00008 -0.00006 -0.00856 D27 -3.13586 0.00000 -0.00004 0.00002 -0.00001 -3.13587 D28 0.01515 0.00000 -0.00002 0.00010 0.00008 0.01523 D29 -3.13635 0.00000 -0.00001 0.00001 0.00000 -3.13636 D30 0.95113 0.00000 0.00008 0.00011 0.00019 0.95132 D31 3.07339 0.00000 0.00008 0.00012 0.00020 3.07359 D32 -1.09352 0.00000 0.00009 0.00014 0.00023 -1.09330 D33 3.07551 0.00000 0.00007 0.00014 0.00021 3.07572 D34 -1.08542 0.00000 0.00007 0.00015 0.00022 -1.08520 D35 1.03086 0.00000 0.00008 0.00017 0.00024 1.03110 D36 -1.11252 0.00000 0.00010 0.00010 0.00020 -1.11232 D37 1.00974 0.00000 0.00009 0.00011 0.00021 1.00995 D38 3.12601 0.00000 0.00010 0.00013 0.00023 3.12625 D39 -1.04174 0.00000 0.00003 0.00001 0.00004 -1.04169 D40 1.09004 0.00000 0.00004 0.00001 0.00005 1.09009 D41 -3.13005 0.00000 0.00004 -0.00002 0.00002 -3.13003 D42 3.12867 0.00000 0.00004 -0.00005 0.00000 3.12866 D43 -1.02274 0.00000 0.00004 -0.00005 0.00000 -1.02274 D44 1.04036 0.00000 0.00004 -0.00007 -0.00003 1.04033 D45 1.02414 0.00000 0.00003 -0.00004 0.00000 1.02414 D46 -3.12727 0.00000 0.00004 -0.00004 0.00000 -3.12727 D47 -1.06417 0.00000 0.00004 -0.00006 -0.00003 -1.06420 D48 -0.02908 0.00000 0.00001 -0.00011 -0.00010 -0.02918 D49 -3.13863 0.00000 0.00002 -0.00015 -0.00013 -3.13876 D50 2.04324 0.00000 0.00000 -0.00008 -0.00008 2.04316 D51 -1.06632 0.00000 0.00001 -0.00011 -0.00011 -1.06643 D52 -2.13122 0.00000 0.00001 -0.00008 -0.00007 -2.13129 D53 1.04241 0.00000 0.00002 -0.00011 -0.00009 1.04232 D54 1.00673 0.00000 0.00004 -0.00019 -0.00015 1.00658 D55 3.10328 0.00000 0.00003 -0.00021 -0.00018 3.10310 D56 -1.08926 0.00000 0.00003 -0.00019 -0.00015 -1.08941 D57 -1.13185 0.00000 0.00003 -0.00017 -0.00013 -1.13198 D58 0.96471 0.00000 0.00003 -0.00019 -0.00016 0.96454 D59 3.05535 0.00000 0.00003 -0.00017 -0.00014 3.05522 D60 3.08469 0.00000 0.00003 -0.00017 -0.00013 3.08456 D61 -1.10194 0.00000 0.00003 -0.00019 -0.00016 -1.10210 D62 0.98870 0.00000 0.00003 -0.00017 -0.00014 0.98857 D63 2.36963 0.00000 -0.00005 0.00023 0.00019 2.36981 D64 -0.78751 0.00000 0.00002 0.00012 0.00014 -0.78737 D65 -1.76471 0.00000 -0.00004 0.00022 0.00018 -1.76452 D66 1.36135 0.00000 0.00002 0.00011 0.00013 1.36148 D67 0.30960 0.00000 -0.00004 0.00024 0.00020 0.30980 D68 -2.84753 0.00000 0.00002 0.00013 0.00015 -2.84738 D69 -0.01468 0.00000 0.00002 -0.00008 -0.00006 -0.01474 D70 3.13767 0.00000 0.00000 0.00003 0.00003 3.13770 D71 3.10436 0.00000 0.00000 -0.00006 -0.00006 3.10430 D72 -0.02648 0.00000 -0.00001 0.00004 0.00003 -0.02645 D73 2.83207 0.00000 0.00002 0.00023 0.00025 2.83231 D74 -0.30735 0.00000 0.00000 0.00020 0.00020 -0.30715 D75 -0.32077 0.00000 0.00003 0.00012 0.00015 -0.32062 D76 2.82300 0.00000 0.00001 0.00009 0.00010 2.82310 D77 3.13245 0.00000 0.00000 -0.00003 -0.00003 3.13243 D78 -0.02774 0.00000 -0.00002 -0.00004 -0.00006 -0.02781 D79 -0.01131 0.00000 0.00001 0.00001 0.00002 -0.01128 D80 3.11168 0.00000 -0.00001 -0.00001 -0.00002 3.11167 D81 -3.13611 0.00000 0.00002 0.00007 0.00009 -3.13602 D82 -0.00091 0.00000 -0.00001 0.00001 -0.00001 -0.00092 D83 0.00762 0.00000 0.00000 0.00004 0.00005 0.00766 D84 -3.14037 0.00000 -0.00003 -0.00003 -0.00005 -3.14042 D85 0.00730 0.00000 -0.00002 -0.00005 -0.00007 0.00723 D86 3.13921 0.00000 -0.00002 0.00003 0.00001 3.13921 D87 -3.11594 0.00000 0.00000 -0.00004 -0.00004 -3.11598 D88 0.01597 0.00000 0.00000 0.00004 0.00005 0.01601 D89 3.13808 0.00000 0.00001 0.00010 0.00011 3.13819 D90 0.00048 0.00000 0.00001 0.00005 0.00006 0.00054 D91 0.00616 0.00000 0.00000 0.00002 0.00003 0.00618 D92 -3.13145 0.00000 0.00001 -0.00003 -0.00002 -3.13147 D93 3.14148 0.00000 0.00001 -0.00006 -0.00004 3.14143 D94 0.00298 0.00000 0.00002 -0.00002 0.00000 0.00298 D95 -0.00411 0.00000 0.00001 -0.00001 0.00000 -0.00410 D96 3.14058 0.00000 0.00002 0.00002 0.00005 3.14063 D97 0.00000 0.00000 -0.00002 -0.00004 -0.00006 -0.00006 D98 -3.13518 0.00000 0.00001 0.00003 0.00004 -3.13514 D99 3.13849 0.00000 -0.00003 -0.00007 -0.00010 3.13839 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10956 0.00000 0.00000 -0.00009 -0.00009 -3.10965 D102 0.02704 0.00000 0.00000 -0.00005 -0.00005 0.02699 D103 0.00172 0.00000 -0.00001 -0.00006 -0.00006 0.00166 D104 3.13832 0.00000 -0.00001 -0.00002 -0.00002 3.13829 D105 -0.02228 0.00000 -0.00001 0.00008 0.00006 -0.02222 D106 3.10858 0.00000 0.00000 0.00007 0.00007 3.10864 D107 -3.13279 0.00000 0.00000 0.00004 0.00004 -3.13276 D108 -0.00194 0.00000 0.00000 0.00004 0.00004 -0.00190 D109 3.13925 0.00000 0.00000 0.00005 0.00005 3.13930 D110 -0.00038 0.00000 0.00001 0.00005 0.00005 -0.00033 D111 0.00268 0.00000 0.00000 0.00002 0.00002 0.00270 D112 -3.13695 0.00000 0.00001 0.00001 0.00002 -3.13693 D113 -3.14047 0.00000 0.00000 -0.00002 -0.00002 -3.14049 D114 0.00053 0.00000 0.00000 -0.00004 -0.00004 0.00049 D115 -0.00085 0.00000 -0.00001 -0.00001 -0.00002 -0.00087 D116 3.14015 0.00000 -0.00001 -0.00003 -0.00004 3.14011 D117 0.00067 0.00000 0.00001 -0.00001 0.00000 0.00066 D118 3.14117 0.00000 0.00000 -0.00003 -0.00003 3.14114 D119 -3.14033 0.00000 0.00001 0.00001 0.00002 -3.14031 D120 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00017 D121 3.13179 0.00000 0.00000 -0.00001 -0.00001 3.13179 D122 0.00075 0.00000 0.00000 0.00000 -0.00001 0.00074 D123 -0.00873 0.00000 0.00001 0.00001 0.00002 -0.00871 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002007 0.000006 NO RMS Displacement 0.000298 0.000004 NO Predicted change in Energy=-1.538048D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992878 7.927136 6.676561 2 9 0 -2.008154 10.811927 2.835858 3 9 0 2.410643 9.471118 -0.001275 4 8 0 1.072976 8.393454 4.469709 5 7 0 1.117642 11.168693 5.084918 6 7 0 2.150811 10.905256 5.916761 7 7 0 2.701926 12.548201 4.463981 8 7 0 -0.511130 7.358272 6.486070 9 7 0 3.789399 4.282478 11.979466 10 6 0 3.071686 11.757098 5.505839 11 6 0 1.466476 12.143453 4.227454 12 6 0 -0.104865 10.395891 5.144858 13 6 0 -0.064613 9.168934 4.192759 14 6 0 -1.365114 8.319071 4.371697 15 6 0 -1.373369 7.103840 3.433127 16 6 0 -1.499045 7.859010 5.799929 17 6 0 -2.209209 7.235484 8.040104 18 6 0 -0.890773 7.007305 7.765171 19 6 0 2.997756 4.744949 11.269096 20 6 0 0.109880 6.429520 8.681465 21 6 0 -0.108497 6.398777 10.064207 22 6 0 0.832651 5.844096 10.916518 23 6 0 2.017585 5.316963 10.390074 24 6 0 2.251649 5.350053 9.011072 25 6 0 1.301075 5.903607 8.167680 26 6 0 0.061766 9.652644 2.750771 27 6 0 1.187262 9.326303 1.996270 28 6 0 1.312117 9.800815 0.700743 29 6 0 0.351354 10.601240 0.105453 30 6 0 -0.777127 10.933029 0.846829 31 6 0 -0.900341 10.457824 2.141150 32 1 0 4.042158 11.813994 5.978169 33 1 0 0.798452 12.522666 3.467586 34 1 0 0.906476 7.948053 5.319937 35 1 0 -2.219910 8.956471 4.135477 36 1 0 -2.757725 7.021699 8.945272 37 1 0 -1.011866 6.825713 10.485636 38 1 0 0.657901 5.825722 11.986052 39 1 0 3.170628 4.941873 8.606237 40 1 0 1.476174 5.925583 7.098580 41 1 0 1.960965 8.706664 2.429130 42 1 0 0.483638 10.955055 -0.909709 43 1 0 -1.560776 11.556165 0.432904 44 1 0 -0.945889 11.045273 4.899966 45 1 0 -0.210801 10.060955 6.177051 46 1 0 -0.493720 6.482557 3.614024 47 1 0 -2.269553 6.501906 3.599799 48 1 0 -1.365054 7.426217 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903336 0.000000 3 F 8.727853 5.419673 0.000000 4 O 4.649604 4.244036 4.789615 0.000000 5 N 5.471508 3.867319 5.515703 2.842961 0.000000 6 N 5.991997 5.176646 6.094869 3.092707 1.352331 7 N 7.660322 5.277337 5.430636 4.462670 2.190561 8 N 2.553226 5.243363 7.422030 2.765268 4.374407 9 N 9.348989 12.643215 13.128637 8.981955 10.104109 10 C 7.267609 5.816092 5.999250 4.047531 2.083670 11 C 6.607670 3.972726 5.090676 3.778362 1.344279 12 C 4.096521 3.021105 5.802213 2.419275 1.447529 13 C 4.035601 2.884086 4.879358 1.404343 2.488516 14 C 2.848794 2.997771 5.891217 2.441193 3.846181 15 C 3.717592 3.809146 5.631863 2.953339 5.045452 16 C 1.733396 4.214811 7.179034 2.944555 4.279287 17 C 1.718071 6.317875 9.539648 4.986116 5.938956 18 C 2.539685 6.326279 8.791326 4.078945 5.341782 19 C 8.191787 11.531993 12.235304 7.952864 9.112814 20 C 3.986176 7.606752 9.483397 4.745891 6.034111 21 C 4.704431 8.679494 10.821243 6.055826 7.003488 22 C 6.078729 9.901847 11.612216 6.936738 7.901906 23 C 6.760763 10.171892 11.197841 6.738532 7.949675 24 C 6.292563 9.279615 9.911148 5.592454 7.110361 25 C 4.975553 7.966864 8.982767 4.463895 6.103949 26 C 5.264984 2.373972 3.622697 2.358570 2.976831 27 C 6.429336 3.622522 2.346875 2.645972 3.597081 28 C 7.599610 4.074955 1.344726 4.030256 4.596728 29 C 7.843098 3.614799 2.351434 4.943863 5.069938 30 C 6.923202 2.342291 3.608094 4.795579 4.648343 31 C 5.599379 1.354716 4.065242 3.684805 3.639143 32 H 8.067661 6.890902 6.626059 4.774054 3.125237 33 H 6.766876 3.347050 4.893271 4.257934 2.133281 34 H 4.128659 4.781996 5.735638 0.974162 3.236100 35 H 2.848529 2.275207 6.230539 3.357350 4.115170 36 H 2.454009 7.228598 10.618493 6.048690 6.864282 37 H 4.432447 8.683409 11.344031 6.557115 7.250106 38 H 6.777523 10.756214 12.651365 7.953675 8.739814 39 H 7.115071 9.724947 9.756070 5.781386 7.442293 40 H 4.914950 7.361229 7.990744 3.628211 5.627928 41 H 6.571826 4.511259 2.587174 2.247351 3.718331 42 H 8.877272 4.500976 2.596280 5.987258 6.031845 43 H 7.362339 2.555039 4.506452 5.764997 5.381942 44 H 4.131493 2.333109 6.145441 3.360518 2.075476 45 H 3.541560 3.867559 6.737329 2.709919 2.045630 46 H 4.208531 4.652149 5.516993 2.615006 5.169128 47 H 3.467124 4.384999 6.609704 3.937918 5.954626 48 H 4.612953 3.475028 4.914619 3.347636 5.237844 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471146 6.430236 0.000000 9 N 9.127023 11.224405 7.624464 0.000000 10 C 1.320039 1.359424 5.757352 9.914277 0.000000 11 C 2.203453 1.321401 5.648914 11.282047 2.088119 12 C 2.437901 3.601958 3.345300 9.962478 3.474719 13 C 3.300773 4.375699 2.955868 9.968133 4.273072 14 C 4.630044 5.868123 2.474469 10.036993 5.726387 15 C 5.747961 6.878354 3.182554 10.375652 6.760730 16 C 4.755493 6.435947 1.302882 8.885150 6.014413 17 C 6.081578 8.070493 2.305118 7.760291 7.399685 18 C 5.278435 7.382876 1.379640 6.862141 6.585301 19 C 8.204523 10.357985 6.482213 1.159829 9.076940 20 C 5.642801 7.870459 2.463330 5.387527 6.873134 21 C 6.527950 8.779317 3.726367 4.831203 7.720355 22 C 7.235362 9.490755 4.871072 3.508685 8.321797 23 C 7.159421 9.374311 5.079625 2.595313 8.151210 24 C 6.359655 8.525967 4.247532 3.509381 7.349105 25 C 5.550241 7.735010 2.868440 4.832135 6.669619 26 C 3.994577 4.276656 4.420952 11.309409 4.591160 27 C 4.334948 4.331793 5.188062 11.483705 4.666572 28 C 5.397226 4.862269 6.539133 12.798381 5.478328 29 C 6.091123 5.320960 7.209230 13.883050 6.156329 30 C 5.854725 5.272228 6.682117 13.748403 6.099085 31 C 4.874932 4.768809 5.351358 12.526811 5.365281 32 H 2.099231 2.151290 6.390920 9.633441 1.080809 33 H 3.231617 2.148643 6.123497 12.218779 3.147724 34 H 3.263375 5.011752 1.928034 8.130006 4.385375 35 H 5.106265 6.101877 3.316543 10.930972 6.141856 36 H 6.953245 8.968387 3.347857 7.718451 8.260492 37 H 6.893462 9.099420 4.065819 5.634866 8.111247 38 H 8.053989 10.293265 5.827962 3.491120 9.110474 39 H 6.620819 8.673764 4.887682 3.492327 7.487960 40 H 5.162264 7.232056 2.525301 5.645693 6.252123 41 H 4.127156 4.409880 4.938439 10.682954 4.472693 42 H 7.027279 6.027890 8.283958 14.885636 6.964232 43 H 6.653740 5.950156 7.440759 14.657899 6.872755 44 H 3.262365 3.969311 4.037167 10.875553 4.124887 45 H 2.521469 4.195829 2.736820 9.113748 3.755283 46 H 5.644148 6.908444 3.002636 9.652257 6.641676 47 H 6.655631 7.875283 3.486542 10.576179 7.731680 48 H 6.075060 6.861368 4.185142 11.332179 6.939204 11 12 13 14 15 11 C 0.000000 12 C 2.522839 0.000000 13 C 3.345624 1.553556 0.000000 14 C 4.760736 2.549350 1.563838 0.000000 15 C 5.838954 3.921317 2.560175 1.535503 0.000000 16 C 5.442742 2.967932 2.521209 1.506467 2.487534 17 C 7.220466 4.774818 4.810363 3.917125 4.684036 18 C 6.667239 4.355021 4.256443 3.668978 4.359910 19 C 10.327992 8.891890 8.889562 8.909720 9.277581 20 C 7.370726 5.318440 5.261495 4.931543 5.495433 21 C 8.339636 6.338528 6.492273 6.137695 6.787358 22 C 9.210169 7.410117 7.554374 7.334191 7.902823 23 C 9.213174 7.603460 7.588146 7.528358 7.942960 24 C 8.345645 6.779473 6.570013 6.589374 6.879679 25 C 7.381627 5.594169 5.322355 5.229964 5.568590 26 C 3.218375 2.512337 1.526196 2.538071 3.003602 27 C 3.604508 3.567522 2.533085 3.629296 3.682490 28 C 4.236682 4.702352 3.806420 4.779020 4.685237 29 C 4.540133 5.064178 4.350930 5.133750 5.126392 30 C 4.234089 4.383321 3.849020 4.427550 4.659092 31 C 3.577126 3.107873 2.562962 3.124998 3.625213 32 H 3.131722 4.461303 5.200923 6.635799 7.615164 33 H 1.080490 2.855240 3.538117 4.813382 5.837951 34 H 4.371327 2.654312 1.924603 2.489365 3.077408 35 H 4.873885 2.750308 2.166501 1.092133 2.154570 36 H 8.144572 5.732886 5.869400 4.953800 5.683918 37 H 8.578192 6.487891 6.781466 6.303583 7.067242 38 H 10.038096 8.262578 8.510847 8.263642 8.883251 39 H 8.598874 7.242673 6.914740 7.064684 7.216860 40 H 6.848749 5.128388 4.619215 4.608427 4.789961 41 H 3.910244 3.807403 2.725261 3.871253 3.833385 42 H 5.363647 6.108747 5.433782 6.185430 6.094306 43 H 4.889558 5.066402 4.698285 5.102073 5.372120 44 H 2.734553 1.090408 2.190305 2.808379 4.227204 45 H 3.309228 1.090334 2.180479 2.761504 4.198239 46 H 6.021993 4.220052 2.781310 2.169373 1.092016 47 H 6.795507 4.715527 3.510897 2.171618 1.092359 48 H 5.800675 4.242505 2.824860 2.173973 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431358 0.000000 18 C 2.226560 1.365989 0.000000 19 C 7.735010 6.613746 5.702316 0.000000 20 C 3.596572 2.537538 1.474699 4.227699 0.000000 21 C 4.716988 3.034809 2.503564 3.719639 1.400218 22 C 5.972953 4.411647 3.775478 2.453592 2.420864 23 C 6.316496 5.202775 4.266840 1.435484 2.792215 24 C 5.538412 4.939320 3.764780 2.453875 2.420963 25 C 4.155780 3.756629 2.486837 3.720215 1.399823 26 C 3.866603 6.243159 5.748857 10.259989 6.750110 27 C 4.882316 7.241234 6.555623 10.500095 7.365048 28 C 6.137992 8.535039 7.909651 11.836100 8.746596 29 C 6.585655 8.991300 8.551639 12.881247 9.539892 30 C 5.874007 8.213763 7.955355 12.695107 9.080193 31 C 4.527576 6.847939 6.598165 11.452139 7.747483 32 H 6.810183 8.018349 7.115578 8.891349 7.194663 33 H 5.698070 7.609746 7.193186 11.233583 8.048919 34 H 2.454557 4.196970 3.177150 7.072894 3.773643 35 H 2.120016 4.267086 4.329033 9.790275 5.699071 36 H 3.489778 1.079770 2.208700 6.611301 2.939971 37 H 4.822955 2.753574 2.729207 4.584807 2.161092 38 H 6.859649 5.077229 4.648695 2.675259 3.403703 39 H 6.179878 5.875696 4.633399 2.675721 3.403958 40 H 3.778434 4.022979 2.686430 4.593726 2.150869 41 H 4.904332 7.144071 6.284391 9.742440 6.906779 42 H 7.650868 10.059115 9.629501 13.899983 10.611823 43 H 6.517494 8.772585 8.654662 13.586610 9.854560 44 H 3.356812 5.096168 4.951527 9.788373 6.059666 45 H 2.578828 3.930379 3.508455 8.030173 4.422922 46 H 2.771909 4.806244 4.202979 8.591264 5.103538 47 H 2.697404 4.500899 4.416649 9.468345 5.611620 48 H 3.440357 5.716461 5.412754 10.250363 6.538902 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407641 1.399672 0.000000 24 C 2.789123 2.426595 1.399117 0.000000 25 C 2.414312 2.789099 2.407608 1.386118 0.000000 26 C 8.006435 9.043159 8.999018 7.905646 6.703288 27 C 8.679920 9.582397 9.339175 8.133322 7.057910 28 C 10.063125 10.965746 10.699802 9.473836 8.422797 29 C 10.818916 11.821218 11.682181 10.511714 9.379191 30 C 10.294007 11.396809 11.420339 10.343982 9.121889 31 C 8.937433 10.064632 10.148275 9.122509 7.868048 32 H 7.952875 8.386174 8.110192 7.361179 6.873148 33 H 9.046546 10.004552 10.066245 9.180871 8.133600 34 H 5.092988 5.979448 5.819235 4.709944 3.527762 35 H 6.793357 8.061484 8.385843 7.534754 6.162465 36 H 2.942525 4.261849 5.272301 5.281340 4.281195 37 H 1.084414 2.133419 3.385710 3.873299 3.401896 38 H 2.146915 1.083871 2.157479 3.408342 3.872944 39 H 3.873101 3.408452 2.156914 1.083986 2.147672 40 H 3.395591 3.872650 3.390793 2.142480 1.083567 41 H 8.240353 9.027909 8.652741 7.394139 6.420556 42 H 11.896938 12.888110 12.721092 11.530993 10.420380 43 H 11.021333 12.176305 12.283223 11.253239 9.998418 44 H 6.997181 8.149499 8.469770 7.717575 6.493345 45 H 5.341535 6.429093 6.724636 6.023946 4.850970 46 H 6.462219 7.449383 7.319844 6.160173 4.928717 47 H 6.816845 7.974382 8.117357 7.144921 5.828626 48 H 7.844437 8.946646 8.938671 7.825328 6.543207 26 27 28 29 30 26 C 0.000000 27 C 1.393740 0.000000 28 C 2.405815 1.385331 0.000000 29 C 2.825137 2.428867 1.384961 0.000000 30 C 2.442974 2.785966 2.380796 1.390392 0.000000 31 C 1.394848 2.378953 2.720553 2.394028 1.384294 32 H 5.561570 5.494958 6.273535 7.041420 7.094524 33 H 3.048534 3.540153 3.915066 3.898168 3.446413 34 H 3.196839 3.609041 4.993419 5.876938 5.635006 35 H 2.758281 4.040025 4.998554 5.055468 4.099221 36 H 7.296797 8.316414 9.605174 10.031046 9.209020 37 H 8.304960 9.119125 10.487911 11.129293 10.480064 38 H 10.014546 10.598586 11.982803 12.808129 12.337997 39 H 8.132827 8.176101 9.463626 10.594341 10.568213 40 H 5.898727 6.138561 7.481755 8.487097 8.320833 41 H 2.145993 1.081636 2.146041 3.402902 3.867496 42 H 3.908115 3.404796 2.147604 1.083162 2.162277 43 H 3.410065 3.868865 3.377352 2.162255 1.083393 44 H 2.752059 3.992072 4.927550 4.986718 4.058202 45 H 3.461273 4.469141 5.690071 6.121457 5.430701 46 H 3.332149 3.678276 4.770649 5.476109 5.248275 47 H 4.010367 4.743215 5.667070 5.990337 5.425959 48 H 2.668948 3.206135 3.957017 4.271282 3.875994 31 32 33 34 35 31 C 0.000000 32 H 6.402359 0.000000 33 H 2.984778 4.162556 0.000000 34 H 4.434887 5.021082 4.936594 0.000000 35 H 2.823590 7.125619 4.719569 3.492011 0.000000 36 H 7.845566 8.832225 8.538857 5.237132 5.212170 37 H 9.101379 8.410908 9.218761 5.623534 6.806175 38 H 10.991204 9.132757 10.836654 7.000226 8.928321 39 H 9.423155 7.408937 9.460517 4.996326 8.072335 40 H 7.124966 6.520197 7.560749 2.752910 5.623815 41 H 3.366981 5.155826 4.122098 3.169259 4.522582 42 H 3.386795 7.800238 4.660174 6.930321 6.062790 43 H 2.135565 7.887289 3.963506 6.556592 4.571862 44 H 2.821034 5.160821 2.697616 3.633236 2.563331 45 H 4.113571 4.604385 3.797344 2.539154 3.069923 46 H 4.258808 7.388341 6.178516 2.649219 3.061356 47 H 4.433022 8.585605 6.758675 3.890678 2.512829 48 H 3.077060 7.833827 5.640634 3.744253 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336483 0.000000 38 H 4.726860 2.457510 0.000000 39 H 6.291740 4.957243 4.303270 0.000000 40 H 4.747383 4.297991 4.956503 2.472224 0.000000 41 H 8.219809 8.791075 10.066407 7.334411 5.456482 42 H 11.094971 12.212367 13.879520 11.572878 9.508597 43 H 9.718770 11.123664 13.085708 11.529893 9.238927 44 H 5.986351 7.000625 8.945863 8.242187 6.075485 45 H 4.836005 5.447237 7.241293 6.598485 4.560306 46 H 5.817095 6.899658 8.476350 6.381484 4.041390 47 H 5.392827 7.007238 8.908224 7.556037 5.157915 48 H 6.714229 8.126021 9.937157 8.086518 5.700842 41 42 43 44 45 41 H 0.000000 42 H 4.287844 0.000000 43 H 4.950479 2.518645 0.000000 44 H 4.474810 5.983646 4.538033 0.000000 45 H 4.538456 7.176618 6.087144 1.772056 0.000000 46 H 3.517969 6.436042 6.082733 4.761982 4.410677 47 H 4.912098 6.909867 6.006424 4.907617 4.852579 48 H 3.564199 5.172559 4.574187 4.424425 4.755989 46 47 48 46 H 0.000000 47 H 1.775995 0.000000 48 H 1.774569 1.771217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319532 0.0729756 0.0655423 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4883512222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4458956563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000016 -0.000080 0.000058 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3652 1034. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2929 902. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680110 A.U. after 6 cycles NFock= 6 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 0.000011992 -0.000000745 0.000002546 2 9 -0.000000307 0.000002649 -0.000000599 3 9 0.000003186 0.000000363 -0.000004261 4 8 0.000000720 0.000011318 -0.000002369 5 7 0.000009416 0.000004324 -0.000014078 6 7 -0.000003744 0.000011379 0.000009632 7 7 -0.000011593 0.000003788 -0.000007972 8 7 0.000010345 0.000010518 0.000001372 9 7 0.000003327 -0.000004829 -0.000000005 10 6 0.000008781 -0.000019302 0.000002917 11 6 -0.000003046 -0.000001948 0.000000860 12 6 -0.000004203 -0.000005294 0.000011181 13 6 0.000013409 -0.000002216 -0.000000722 14 6 0.000003573 0.000002773 0.000006082 15 6 -0.000001854 -0.000001952 -0.000003053 16 6 -0.000020903 -0.000004388 -0.000001394 17 6 0.000000999 0.000003290 0.000006352 18 6 -0.000005526 -0.000010013 -0.000002362 19 6 -0.000007926 0.000003259 -0.000002913 20 6 -0.000005398 0.000003430 -0.000006366 21 6 -0.000004882 0.000007552 0.000001337 22 6 0.000013096 -0.000013700 0.000000682 23 6 0.000000427 -0.000002823 -0.000000629 24 6 0.000002944 -0.000004963 0.000013107 25 6 -0.000004042 -0.000002668 -0.000010113 26 6 0.000012318 -0.000009487 -0.000005790 27 6 -0.000000949 -0.000001091 -0.000006638 28 6 -0.000005284 -0.000003203 0.000015555 29 6 0.000000205 0.000002611 -0.000003995 30 6 -0.000002254 0.000005988 -0.000001470 31 6 -0.000012583 0.000012030 -0.000004475 32 1 0.000009046 -0.000001551 0.000002612 33 1 0.000003564 -0.000002134 0.000006488 34 1 -0.000010218 -0.000000308 0.000002257 35 1 -0.000001737 0.000000878 0.000000490 36 1 -0.000001139 0.000002644 0.000002980 37 1 0.000001825 -0.000000691 -0.000002216 38 1 0.000001888 0.000000293 -0.000003651 39 1 -0.000003568 0.000000440 -0.000001796 40 1 -0.000002300 0.000000584 -0.000001906 41 1 -0.000003230 -0.000000125 -0.000001319 42 1 -0.000002707 0.000000759 0.000000039 43 1 0.000000577 0.000001052 0.000000337 44 1 0.000012173 -0.000006988 0.000001122 45 1 0.000002169 0.000007651 -0.000001747 46 1 -0.000000513 -0.000002068 -0.000000077 47 1 -0.000004005 0.000000329 -0.000001142 48 1 -0.000002072 0.000002584 0.000005112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020903 RMS 0.000006175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021892 RMS 0.000003852 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= 1.14D-08 DEPred=-1.54D-09 R=-7.39D+00 Trust test=-7.39D+00 RLast= 1.51D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00012 0.00270 0.00323 0.00544 Eigenvalues --- 0.00753 0.00865 0.00957 0.01360 0.01519 Eigenvalues --- 0.01625 0.01825 0.01913 0.01937 0.01997 Eigenvalues --- 0.02110 0.02128 0.02163 0.02165 0.02177 Eigenvalues --- 0.02204 0.02216 0.02239 0.02251 0.02272 Eigenvalues --- 0.02290 0.02297 0.02352 0.02429 0.02541 Eigenvalues --- 0.02748 0.02873 0.03129 0.04124 0.04582 Eigenvalues --- 0.04833 0.05024 0.05169 0.05483 0.05555 Eigenvalues --- 0.05743 0.05916 0.06539 0.06678 0.07064 Eigenvalues --- 0.07835 0.08262 0.08443 0.08811 0.12344 Eigenvalues --- 0.13077 0.13406 0.14690 0.14739 0.15239 Eigenvalues --- 0.15448 0.15764 0.15868 0.15905 0.15948 Eigenvalues --- 0.15956 0.16010 0.16027 0.16421 0.17352 Eigenvalues --- 0.19014 0.19319 0.20175 0.21318 0.21751 Eigenvalues --- 0.21978 0.22300 0.22545 0.22768 0.22830 Eigenvalues --- 0.23251 0.23842 0.24458 0.24660 0.24726 Eigenvalues --- 0.25145 0.25289 0.25429 0.26291 0.27623 Eigenvalues --- 0.28779 0.28931 0.29569 0.30281 0.31515 Eigenvalues --- 0.32550 0.32865 0.33922 0.34362 0.34533 Eigenvalues --- 0.34592 0.34784 0.34859 0.35277 0.35343 Eigenvalues --- 0.35502 0.35508 0.35576 0.35587 0.35643 Eigenvalues --- 0.35969 0.36098 0.36237 0.36604 0.36906 Eigenvalues --- 0.37829 0.38826 0.39808 0.41087 0.41575 Eigenvalues --- 0.42611 0.43317 0.43728 0.44545 0.45353 Eigenvalues --- 0.45954 0.46071 0.46576 0.46992 0.47323 Eigenvalues --- 0.48050 0.48655 0.49000 0.49622 0.51628 Eigenvalues --- 0.52805 0.53213 0.53967 0.55791 0.59445 Eigenvalues --- 0.63542 0.66931 1.26884 Eigenvalue 1 is 2.88D-08 Eigenvector: D75 D73 D76 D74 D18 1 -0.36136 -0.34933 -0.34595 -0.33393 0.23517 D19 D65 D67 D63 D17 1 0.22675 0.22281 0.22173 0.21539 0.19720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-7.13784823D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02860 0.25570 0.14414 0.47613 0.09544 Iteration 1 RMS(Cart)= 0.00035441 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27564 -0.00001 -0.00004 -0.00001 -0.00006 3.27559 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 -0.00001 0.00000 0.00000 2.56004 R4 2.54116 0.00001 0.00002 0.00000 0.00001 2.54118 R5 2.65382 -0.00001 -0.00002 -0.00002 -0.00004 2.65378 R6 1.84090 0.00000 0.00002 0.00000 0.00002 1.84093 R7 2.55554 0.00000 0.00000 -0.00001 -0.00001 2.55552 R8 2.54032 -0.00001 -0.00002 -0.00001 -0.00003 2.54029 R9 2.73543 0.00000 0.00001 0.00000 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00001 0.00000 2.49452 R11 2.56894 0.00001 0.00003 0.00000 0.00003 2.56897 R12 2.49709 0.00000 -0.00001 0.00000 -0.00001 2.49708 R13 2.46209 0.00000 0.00002 0.00001 0.00003 2.46212 R14 2.60714 0.00000 0.00000 -0.00001 -0.00002 2.60713 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04243 0.00001 0.00002 0.00000 0.00002 2.04245 R17 2.04183 -0.00001 -0.00002 0.00000 -0.00002 2.04181 R18 2.93579 0.00000 0.00001 0.00000 0.00002 2.93581 R19 2.06057 -0.00001 -0.00003 0.00000 -0.00003 2.06054 R20 2.06043 0.00000 -0.00001 0.00000 -0.00001 2.06042 R21 2.95523 0.00001 0.00003 0.00000 0.00003 2.95525 R22 2.88409 0.00002 0.00005 0.00000 0.00004 2.88414 R23 2.90168 0.00001 0.00002 -0.00001 0.00001 2.90169 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06383 0.00000 0.00001 0.00000 0.00001 2.06384 R26 2.06361 0.00000 0.00001 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 R28 2.06412 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78678 -0.00001 -0.00002 0.00000 -0.00002 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64602 R34 2.64528 0.00000 0.00000 -0.00001 -0.00001 2.64527 R35 2.61839 0.00001 0.00001 0.00001 0.00003 2.61841 R36 2.04924 0.00000 -0.00001 0.00000 -0.00001 2.04924 R37 2.64500 -0.00001 -0.00002 -0.00001 -0.00003 2.64497 R38 2.04822 0.00000 -0.00001 0.00000 -0.00001 2.04821 R39 2.64395 0.00000 -0.00001 -0.00001 -0.00002 2.64393 R40 2.61938 0.00001 0.00002 0.00001 0.00003 2.61941 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63379 0.00000 -0.00001 0.00000 -0.00001 2.63377 R44 2.63588 0.00002 0.00005 0.00000 0.00004 2.63593 R45 2.61790 -0.00001 -0.00001 0.00000 -0.00001 2.61788 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04732 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56325 0.00001 0.00002 0.00000 0.00002 1.56327 A2 1.86100 -0.00002 -0.00006 0.00000 -0.00006 1.86094 A3 1.91279 0.00001 0.00001 0.00001 0.00002 1.91280 A4 2.11269 0.00000 -0.00001 0.00002 0.00001 2.11270 A5 2.25582 0.00000 0.00000 -0.00002 -0.00002 2.25580 A6 1.78828 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00001 0.00000 0.00000 1.78569 A8 1.95775 0.00000 -0.00001 -0.00001 -0.00002 1.95773 A9 2.00905 -0.00001 -0.00002 0.00000 -0.00002 2.00903 A10 2.12272 0.00000 0.00001 0.00000 0.00002 2.12273 A11 2.15139 0.00000 0.00001 0.00000 0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14437 0.00000 -0.00001 -0.00001 -0.00002 2.14435 A14 2.20984 0.00000 0.00001 0.00001 0.00002 2.20986 A15 1.95453 0.00000 -0.00001 -0.00001 -0.00002 1.95451 A16 1.90091 0.00000 0.00000 -0.00003 -0.00003 1.90088 A17 1.86007 0.00000 -0.00003 0.00002 -0.00001 1.86006 A18 1.93124 0.00000 -0.00002 -0.00002 -0.00004 1.93120 A19 1.91780 0.00001 0.00006 0.00003 0.00009 1.91789 A20 1.89718 0.00000 0.00000 0.00002 0.00002 1.89719 A21 1.91372 0.00000 -0.00005 0.00002 -0.00003 1.91369 A22 1.92942 0.00000 0.00002 -0.00001 0.00001 1.92943 A23 1.86948 0.00000 0.00004 0.00000 0.00004 1.86953 A24 1.91509 0.00000 0.00000 -0.00001 -0.00001 1.91507 A25 1.90803 0.00000 0.00002 -0.00002 0.00000 1.90803 A26 1.92752 0.00000 -0.00003 0.00002 -0.00001 1.92752 A27 1.94403 0.00000 0.00001 0.00000 0.00001 1.94404 A28 1.92664 0.00000 0.00002 0.00000 0.00002 1.92666 A29 1.88490 0.00000 -0.00001 -0.00002 -0.00003 1.88488 A30 1.91488 0.00000 -0.00002 -0.00001 -0.00002 1.91485 A31 1.90232 0.00000 -0.00001 0.00000 -0.00001 1.90231 A32 1.88989 0.00000 0.00001 0.00001 0.00003 1.88992 A33 1.92269 0.00000 0.00002 0.00001 0.00003 1.92273 A34 1.92544 0.00000 0.00001 0.00000 0.00001 1.92544 A35 1.92877 0.00000 -0.00003 -0.00002 -0.00005 1.92872 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00001 0.00001 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98475 0.00000 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1.36148 0.00000 -0.00012 0.00004 -0.00008 1.36140 D67 0.30980 0.00000 -0.00023 0.00004 -0.00019 0.30961 D68 -2.84738 0.00000 -0.00014 0.00005 -0.00009 -2.84747 D69 -0.01474 0.00000 0.00007 -0.00001 0.00006 -0.01468 D70 3.13770 0.00000 -0.00003 0.00000 -0.00003 3.13768 D71 3.10430 0.00000 0.00007 0.00002 0.00008 3.10438 D72 -0.02645 0.00000 -0.00003 0.00002 -0.00001 -0.02646 D73 2.83231 0.00000 -0.00021 -0.00032 -0.00053 2.83179 D74 -0.30715 0.00000 -0.00017 -0.00031 -0.00048 -0.30762 D75 -0.32062 0.00000 -0.00011 -0.00032 -0.00043 -0.32105 D76 2.82310 0.00000 -0.00007 -0.00031 -0.00038 2.82272 D77 3.13243 0.00000 0.00002 0.00000 0.00003 3.13245 D78 -0.02781 0.00000 0.00005 0.00000 0.00005 -0.02776 D79 -0.01128 0.00000 -0.00001 -0.00001 -0.00002 -0.01131 D80 3.11167 0.00000 0.00001 -0.00001 0.00000 3.11167 D81 -3.13602 0.00000 -0.00008 -0.00001 -0.00009 -3.13611 D82 -0.00092 0.00000 0.00000 0.00002 0.00002 -0.00090 D83 0.00766 0.00000 -0.00004 0.00000 -0.00004 0.00762 D84 -3.14042 0.00000 0.00004 0.00003 0.00006 -3.14035 D85 0.00723 0.00000 0.00006 0.00001 0.00007 0.00730 D86 3.13921 0.00000 -0.00002 0.00000 -0.00001 3.13920 D87 -3.11598 0.00000 0.00004 0.00002 0.00005 -3.11593 D88 0.01601 0.00000 -0.00004 0.00000 -0.00004 0.01598 D89 3.13819 0.00000 -0.00010 -0.00002 -0.00012 3.13807 D90 0.00054 0.00000 -0.00005 -0.00001 -0.00006 0.00048 D91 0.00618 0.00000 -0.00002 -0.00001 -0.00003 0.00615 D92 -3.13147 0.00000 0.00002 0.00000 0.00003 -3.13144 D93 3.14143 0.00000 0.00005 0.00001 0.00006 3.14149 D94 0.00298 0.00000 0.00001 0.00000 0.00001 0.00299 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14063 0.00000 -0.00003 -0.00002 -0.00005 3.14058 D97 -0.00006 0.00000 0.00004 0.00001 0.00005 -0.00001 D98 -3.13514 0.00000 -0.00003 -0.00002 -0.00005 -3.13519 D99 3.13839 0.00000 0.00008 0.00002 0.00010 3.13848 D100 0.00331 0.00000 0.00000 -0.00001 -0.00001 0.00330 D101 -3.10965 0.00000 0.00008 0.00002 0.00011 -3.10954 D102 0.02699 0.00000 0.00005 0.00003 0.00007 0.02707 D103 0.00166 0.00000 0.00005 -0.00002 0.00004 0.00169 D104 3.13829 0.00000 0.00002 -0.00001 0.00001 3.13830 D105 -0.02222 0.00000 -0.00007 -0.00001 -0.00008 -0.02230 D106 3.10864 0.00000 -0.00006 -0.00001 -0.00008 3.10857 D107 -3.13276 0.00000 -0.00004 0.00003 -0.00001 -3.13277 D108 -0.00190 0.00000 -0.00003 0.00003 -0.00001 -0.00190 D109 3.13930 0.00000 -0.00005 0.00000 -0.00005 3.13925 D110 -0.00033 0.00000 -0.00005 0.00000 -0.00005 -0.00038 D111 0.00270 0.00000 -0.00002 0.00000 -0.00002 0.00268 D112 -3.13693 0.00000 -0.00001 -0.00001 -0.00002 -3.13695 D113 -3.14049 0.00000 0.00002 0.00001 0.00003 -3.14046 D114 0.00049 0.00000 0.00004 0.00001 0.00005 0.00054 D115 -0.00087 0.00000 0.00001 0.00001 0.00003 -0.00084 D116 3.14011 0.00000 0.00004 0.00001 0.00005 3.14016 D117 0.00066 0.00000 0.00001 0.00000 0.00001 0.00067 D118 3.14114 0.00000 0.00003 0.00000 0.00003 3.14117 D119 -3.14031 0.00000 -0.00002 0.00000 -0.00002 -3.14033 D120 0.00017 0.00000 0.00001 0.00000 0.00001 0.00017 D121 3.13179 0.00000 0.00001 -0.00002 -0.00001 3.13177 D122 0.00074 0.00000 0.00000 -0.00002 -0.00002 0.00072 D123 -0.00871 0.00000 -0.00002 -0.00002 -0.00003 -0.00875 D124 -3.13976 0.00000 -0.00002 -0.00002 -0.00004 -3.13980 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002031 0.000006 NO RMS Displacement 0.000354 0.000004 NO Predicted change in Energy=-1.244129D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992841 7.927211 6.676611 2 9 0 -2.008191 10.811943 2.835786 3 9 0 2.410764 9.471296 -0.001197 4 8 0 1.072976 8.393511 4.469763 5 7 0 1.117547 11.168656 5.084996 6 7 0 2.150529 10.905442 5.917133 7 7 0 2.701841 12.548187 4.464199 8 7 0 -0.511158 7.358153 6.485995 9 7 0 3.789563 4.282716 11.979407 10 6 0 3.071464 11.757240 5.506249 11 6 0 1.466475 12.143315 4.227478 12 6 0 -0.104976 10.395858 5.144846 13 6 0 -0.064631 9.168900 4.192739 14 6 0 -1.365110 8.318970 4.371654 15 6 0 -1.373280 7.103698 3.433126 16 6 0 -1.499103 7.858924 5.799888 17 6 0 -2.209163 7.235549 8.040144 18 6 0 -0.890776 7.007229 7.765106 19 6 0 2.997858 4.745064 11.269024 20 6 0 0.109876 6.429422 8.681372 21 6 0 -0.108190 6.399282 10.064173 22 6 0 0.832981 5.844594 10.916475 23 6 0 2.017637 5.316937 10.389972 24 6 0 2.251392 5.349436 9.010913 25 6 0 1.300775 5.902934 8.167505 26 6 0 0.061739 9.652629 2.750734 27 6 0 1.187253 9.326314 1.996260 28 6 0 1.312185 9.800924 0.700783 29 6 0 0.351454 10.601385 0.105484 30 6 0 -0.777071 10.933137 0.846818 31 6 0 -0.900352 10.457867 2.141111 32 1 0 4.041842 11.814281 5.978779 33 1 0 0.798565 12.522349 3.467435 34 1 0 0.906321 7.947981 5.319908 35 1 0 -2.219912 8.956338 4.135347 36 1 0 -2.757629 7.021882 8.945373 37 1 0 -1.011333 6.826679 10.485614 38 1 0 0.658485 5.826698 11.986052 39 1 0 3.170177 4.940891 8.606022 40 1 0 1.475638 5.924509 7.098355 41 1 0 1.960927 8.706641 2.429115 42 1 0 0.483771 10.955247 -0.909659 43 1 0 -1.560698 11.556276 0.432861 44 1 0 -0.945933 11.045240 4.899802 45 1 0 -0.211027 10.061011 6.177049 46 1 0 -0.493719 6.482334 3.614186 47 1 0 -2.269555 6.501844 3.599629 48 1 0 -1.364751 7.426084 2.389544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903382 0.000000 3 F 8.727901 5.419683 0.000000 4 O 4.649567 4.244088 4.789653 0.000000 5 N 5.471333 3.867354 5.515686 2.842873 0.000000 6 N 5.991737 5.176716 6.095172 3.092862 1.352326 7 N 7.660130 5.277374 5.430630 4.462574 2.190544 8 N 2.553215 5.243453 7.422039 2.765256 4.374404 9 N 9.348956 12.643202 13.128492 8.981828 10.103897 10 C 7.267370 5.816172 5.999502 4.047583 2.083669 11 C 6.607517 3.972740 5.090487 3.778170 1.344264 12 C 4.096375 3.021112 5.802200 2.419235 1.447536 13 C 4.035570 2.884153 4.879357 1.404321 2.488511 14 C 2.848826 2.997892 5.891257 2.441197 3.846187 15 C 3.717707 3.809332 5.631970 2.953371 5.045471 16 C 1.733367 4.214901 7.179093 2.944588 4.279281 17 C 1.718071 6.317937 9.539678 4.986073 5.938790 18 C 2.539658 6.326347 8.791317 4.078895 5.341706 19 C 8.191751 11.532001 12.235188 7.952753 9.112645 20 C 3.986137 7.606811 9.483358 4.745825 6.034041 21 C 4.704397 8.679353 10.821002 6.055537 7.002969 22 C 6.078705 9.901735 11.611973 6.936474 7.901440 23 C 6.760730 10.171928 11.197752 6.738440 7.949563 24 C 6.292525 9.279829 9.911269 5.592593 7.110679 25 C 4.975500 7.967112 8.982927 4.464098 6.104365 26 C 5.264983 2.373995 3.622695 2.358610 2.976885 27 C 6.429336 3.622535 2.346877 2.646016 3.597134 28 C 7.599642 4.074959 1.344733 4.030290 4.596726 29 C 7.843164 3.614804 2.351434 4.943909 5.069934 30 C 6.923273 2.342293 3.608102 4.795634 4.648354 31 C 5.599419 1.354714 4.065254 3.684862 3.639175 32 H 8.067406 6.891008 6.626470 4.774197 3.125249 33 H 6.766746 3.346991 4.892802 4.257612 2.133246 34 H 4.128503 4.782000 5.735678 0.974176 3.236131 35 H 2.848604 2.275292 6.230517 3.357338 4.115193 36 H 2.454023 7.228643 10.618523 6.048635 6.864054 37 H 4.432386 8.683083 11.343630 6.556658 7.249246 38 H 6.777500 10.755985 12.650997 7.953297 8.739098 39 H 7.115021 9.725244 9.756305 5.781650 7.442847 40 H 4.914874 7.361629 7.991108 3.628720 5.628759 41 H 6.571799 4.511272 2.587174 2.247388 3.718401 42 H 8.877349 4.500974 2.596289 5.987306 6.031841 43 H 7.362443 2.555060 4.506447 5.765059 5.381971 44 H 4.131463 2.333020 6.145283 3.360445 2.075446 45 H 3.541349 3.867524 6.737379 2.709989 2.045621 46 H 4.208530 4.652424 5.517328 2.615175 5.169243 47 H 3.467367 4.385056 6.609764 3.938026 5.954654 48 H 4.613106 3.475225 4.914575 3.347497 5.237758 6 7 8 9 10 6 N 0.000000 7 N 2.261320 0.000000 8 N 4.471179 6.430200 0.000000 9 N 9.126780 11.224059 7.624440 0.000000 10 C 1.320041 1.359443 5.757348 9.913927 0.000000 11 C 2.203449 1.321396 5.648867 11.281762 2.088133 12 C 2.437909 3.601947 3.345342 9.962387 3.474729 13 C 3.300916 4.375687 2.955878 9.968039 4.273161 14 C 4.630125 5.868128 2.474438 10.036928 5.726447 15 C 5.748111 6.878385 3.182454 10.375539 6.760846 16 C 4.755505 6.435928 1.302900 8.885140 6.014414 17 C 6.081299 8.070282 2.305131 7.760266 7.399415 18 C 5.278315 7.382757 1.379631 6.862133 6.585165 19 C 8.204326 10.357702 6.482190 1.159830 9.076652 20 C 5.642698 7.870331 2.463311 5.387530 6.872995 21 C 6.527269 8.778669 3.726282 4.831196 7.719624 22 C 7.234745 9.490134 4.871008 3.508656 8.321102 23 C 7.159284 9.374107 5.079607 2.595311 8.151001 24 C 6.360099 8.526284 4.247569 3.509390 7.349500 25 C 5.550797 7.735428 2.868491 4.832159 6.670122 26 C 3.994830 4.276722 4.420974 11.309335 4.591372 27 C 4.335296 4.331878 5.188062 11.483602 4.666870 28 C 5.397507 4.862293 6.539143 12.798257 5.478570 29 C 6.091337 5.320973 7.209270 13.882947 6.156518 30 C 5.854887 5.272254 6.682181 13.748337 6.099235 31 C 4.875093 4.768854 5.351422 12.526766 5.365430 32 H 2.099250 2.151318 6.390943 9.633050 1.080820 33 H 3.231596 2.148643 6.123397 12.218481 3.147733 34 H 3.263634 5.011789 1.927927 8.129955 4.385547 35 H 5.106321 6.101899 3.316561 10.930956 6.141912 36 H 6.952862 8.968098 3.347872 7.718427 8.260116 37 H 6.892365 9.098393 4.065660 5.634871 8.110101 38 H 8.053051 10.292327 5.827868 3.491071 9.109427 39 H 6.621607 8.674386 4.887730 3.492357 7.488722 40 H 5.163377 7.232943 2.525407 5.645741 6.253177 41 H 4.127583 4.409988 4.938411 10.682841 4.473053 42 H 7.027492 6.027905 8.284001 14.885528 6.964425 43 H 6.653873 5.950195 7.440848 14.657855 6.872887 44 H 3.262297 3.969238 4.037282 10.875544 4.124827 45 H 2.521421 4.195795 2.736963 9.113768 3.755252 46 H 5.644422 6.908596 3.002441 9.652033 6.641917 47 H 6.655798 7.875311 3.486594 10.576300 7.731809 48 H 6.075114 6.861290 4.184991 11.331954 6.939219 11 12 13 14 15 11 C 0.000000 12 C 2.522821 0.000000 13 C 3.345539 1.553564 0.000000 14 C 4.760701 2.549358 1.563853 0.000000 15 C 5.838916 3.921339 2.560202 1.535509 0.000000 16 C 5.442713 2.967946 2.521244 1.506469 2.487521 17 C 7.220311 4.774715 4.810341 3.917148 4.684090 18 C 6.667145 4.355003 4.256424 3.668948 4.359836 19 C 10.327759 8.891828 8.889486 8.909659 9.277462 20 C 7.370624 5.318438 5.261465 4.931495 5.495315 21 C 8.339094 6.338171 6.492027 6.137575 6.787300 22 C 9.209662 7.409822 7.554160 7.334087 7.902749 23 C 9.213009 7.603438 7.588093 7.528303 7.942830 24 C 8.345905 6.779773 6.570165 6.589382 6.879491 25 C 7.381980 5.594548 5.322559 5.229978 5.568371 26 C 3.218318 2.512361 1.526219 2.538096 3.003663 27 C 3.604413 3.567545 2.533084 3.629297 3.682518 28 C 4.236529 4.702338 3.806420 4.779057 4.685344 29 C 4.540006 5.064163 4.350954 5.133831 5.126571 30 C 4.234016 4.383313 3.849064 4.427655 4.659298 31 C 3.577084 3.107876 2.563015 3.125093 3.625385 32 H 3.131746 4.461329 5.201066 6.635900 7.615345 33 H 1.080480 2.855181 3.537908 4.813262 5.837796 34 H 4.371270 2.654330 1.924552 2.489221 3.077230 35 H 4.873885 2.750320 2.166498 1.092137 2.154571 36 H 8.144363 5.732738 5.869365 4.953832 5.684011 37 H 8.577319 6.487243 6.781041 6.303380 7.067201 38 H 10.037329 8.262094 8.510519 8.263500 8.883206 39 H 8.599369 7.243136 6.914991 7.064710 7.216619 40 H 6.849494 5.129084 4.619643 4.608492 4.789648 41 H 3.910156 3.807440 2.725241 3.871210 3.833328 42 H 5.363524 6.108729 5.433806 6.185514 6.094493 43 H 4.889531 5.066410 4.698348 5.102205 5.372353 44 H 2.734501 1.090391 2.190270 2.808415 4.227235 45 H 3.309204 1.090327 2.180545 2.761533 4.198291 46 H 6.022058 4.220155 2.781452 2.169404 1.092018 47 H 6.795462 4.715553 3.510934 2.171633 1.092364 48 H 5.800526 4.242438 2.824754 2.173938 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431364 0.000000 18 C 2.226551 1.365987 0.000000 19 C 7.735000 6.613717 5.702307 0.000000 20 C 3.596559 2.537510 1.474689 4.227700 0.000000 21 C 4.716919 3.034819 2.503547 3.719629 1.400215 22 C 5.972906 4.411653 3.775471 2.453559 2.420866 23 C 6.316489 5.202750 4.266834 1.435480 2.792220 24 C 5.538450 4.939268 3.764775 2.453883 2.420963 25 C 4.155819 3.756561 2.486823 3.720238 1.399818 26 C 3.866645 6.243167 5.748858 10.259935 6.750100 27 C 4.882348 7.241234 6.555605 10.500014 7.365015 28 C 6.138042 8.535060 7.909642 11.836001 8.746563 29 C 6.585734 8.991353 8.551661 12.881171 9.539889 30 C 5.874097 8.213828 7.955401 12.695066 9.080218 31 C 4.527655 6.847986 6.598206 11.452116 7.747512 32 H 6.810206 8.018046 7.115436 8.891030 7.194516 33 H 5.697994 7.609621 7.193080 11.233336 8.048800 34 H 2.454460 4.196842 3.177037 7.072848 3.773563 35 H 2.120042 4.267161 4.329062 9.790265 5.699083 36 H 3.489786 1.079772 2.208706 6.611269 2.939947 37 H 4.822808 2.753597 2.729156 4.584808 2.161067 38 H 6.859575 5.077250 4.648683 2.675206 3.403699 39 H 6.179926 5.875626 4.633382 2.675747 3.403946 40 H 3.778500 4.022878 2.686402 4.593770 2.150856 41 H 4.904338 7.144047 6.284347 9.742346 6.906723 42 H 7.650949 10.059175 9.629526 13.899903 10.611821 43 H 6.517606 8.772682 8.654736 13.586592 9.854612 44 H 3.356897 5.096199 4.951621 9.788396 6.059767 45 H 2.578871 3.930255 3.508499 8.030220 4.423013 46 H 2.771839 4.806161 4.202774 8.591028 5.103283 47 H 2.697481 4.501127 4.416746 9.468449 5.611688 48 H 3.440326 5.716521 5.412648 10.250141 6.538727 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407645 1.399656 0.000000 24 C 2.789116 2.426570 1.399108 0.000000 25 C 2.414310 2.789098 2.407622 1.386134 0.000000 26 C 8.006219 9.042968 8.998985 7.905814 6.703495 27 C 8.679685 9.582177 9.339114 8.133468 7.058094 28 C 10.062888 10.965516 10.699728 9.473970 8.422969 29 C 10.818708 11.821018 11.682134 10.511869 9.379384 30 C 10.293828 11.396645 11.420328 10.344165 9.122108 31 C 8.937257 10.064480 10.148278 9.122705 7.868279 32 H 7.952071 8.385391 8.109963 7.361641 6.873718 33 H 9.046055 10.004088 10.066063 9.181042 8.133851 34 H 5.092716 5.979228 5.819189 4.710113 3.527977 35 H 6.793297 8.061439 8.385845 7.534815 6.162533 36 H 2.942595 4.261893 5.272273 5.281256 4.281094 37 H 1.084411 2.133454 3.385724 3.873289 3.401878 38 H 2.146919 1.083866 2.157457 3.408312 3.872938 39 H 3.873087 3.408425 2.156905 1.083979 2.147670 40 H 3.395585 3.872652 3.390818 2.142517 1.083570 41 H 8.240101 9.027671 8.652661 7.394271 6.420724 42 H 11.896732 12.887907 12.721043 11.531146 10.420570 43 H 11.021187 12.176173 12.283237 11.253439 9.998652 44 H 6.996962 8.149332 8.469839 7.717921 6.493759 45 H 5.341214 6.428863 6.724723 6.024386 4.851501 46 H 6.462033 7.449179 7.319586 6.159850 4.928350 47 H 6.817063 7.974581 8.117437 7.144858 5.828503 48 H 7.844310 8.946490 8.938451 7.825055 6.542924 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405806 1.385324 0.000000 29 C 2.825140 2.428868 1.384963 0.000000 30 C 2.442989 2.785976 2.380802 1.390397 0.000000 31 C 1.394872 2.378968 2.720557 2.394032 1.384295 32 H 5.561854 5.495372 6.273904 7.041709 7.094741 33 H 3.048255 3.539784 3.914628 3.897784 3.446136 34 H 3.196843 3.609067 4.993440 5.876960 5.635025 35 H 2.758244 4.039969 4.998526 5.055482 4.099262 36 H 7.296796 8.316410 9.605192 10.031096 9.209078 37 H 8.304568 9.118722 10.487506 11.128913 10.479707 38 H 10.014238 10.598248 11.982449 12.807803 12.337710 39 H 8.133097 8.176361 9.463871 10.594600 10.568492 40 H 5.899136 6.138960 7.482128 8.487474 8.321224 41 H 2.145984 1.081633 2.146032 3.402899 3.867503 42 H 3.908119 3.404801 2.147616 1.083162 2.162272 43 H 3.410090 3.868874 3.377351 2.162248 1.083391 44 H 2.751956 3.991960 4.927390 4.986552 4.058049 45 H 3.461331 4.469224 5.690106 6.121462 5.430688 46 H 3.332395 3.678529 4.770979 5.476485 5.248644 47 H 4.010362 4.743200 5.667106 5.990407 5.426033 48 H 2.668864 3.205974 3.956989 4.271396 3.876183 31 32 33 34 35 31 C 0.000000 32 H 6.402564 0.000000 33 H 2.984549 4.162578 0.000000 34 H 4.434901 5.021342 4.936406 0.000000 35 H 2.823616 7.125702 4.719506 3.491891 0.000000 36 H 7.845602 8.831793 8.538703 5.237001 5.212256 37 H 9.101021 8.409656 9.217984 5.623098 6.806027 38 H 10.990932 9.131571 10.835968 6.999910 8.928236 39 H 9.423445 7.409837 9.460873 4.996617 8.072410 40 H 7.125373 6.521370 7.561316 2.753441 5.623921 41 H 3.366995 5.156330 4.121750 3.169297 4.522498 42 H 3.386795 7.800537 4.659813 6.930347 6.062807 43 H 2.135574 7.887473 3.963339 6.556616 4.571942 44 H 2.820897 5.160766 2.697554 3.633228 2.563382 45 H 4.113571 4.604363 3.797298 2.539301 3.069930 46 H 4.259127 7.388658 6.178455 2.649098 3.061380 47 H 4.433070 8.585806 6.758499 3.890612 2.512767 48 H 3.077190 7.833908 5.640363 3.743952 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336663 0.000000 38 H 4.726947 2.457554 0.000000 39 H 6.291627 4.957226 4.303238 0.000000 40 H 4.747236 4.297959 4.956499 2.472251 0.000000 41 H 8.219781 8.790663 10.066055 7.334666 5.456883 42 H 11.095030 12.211988 13.879190 11.573134 9.508965 43 H 9.718860 11.123342 13.085453 11.530181 9.239316 44 H 5.986343 7.000131 8.945518 8.242664 6.076144 45 H 4.835815 5.446570 7.240855 6.599096 4.561172 46 H 5.817040 6.899494 8.476177 6.381113 4.040912 47 H 5.393110 7.007527 8.908498 7.555874 5.157603 48 H 6.714342 8.125918 9.937026 8.086183 5.700477 41 42 43 44 45 41 H 0.000000 42 H 4.287847 0.000000 43 H 4.950485 2.518621 0.000000 44 H 4.474726 5.983476 4.537913 0.000000 45 H 4.538580 7.176617 6.087128 1.772048 0.000000 46 H 3.518127 6.436428 6.083105 4.762081 4.410794 47 H 4.912047 6.909940 6.006512 4.907634 4.852659 48 H 3.563920 5.172694 4.574439 4.424375 4.755955 46 47 48 46 H 0.000000 47 H 1.776003 0.000000 48 H 1.774573 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729760 0.0655436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4863570884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4439016593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000320 0.000108 -0.000127 Rot= 1.000000 -0.000004 0.000003 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3662 3568. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3083 1616. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 6 cycles NFock= 6 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 -0.000000050 0.000001372 0.000002980 2 9 0.000000335 0.000000980 0.000000514 3 9 -0.000001271 -0.000000310 -0.000001197 4 8 0.000003752 -0.000002352 0.000003271 5 7 -0.000003616 -0.000000365 0.000000563 6 7 0.000006028 0.000001270 0.000001869 7 7 0.000003961 -0.000003505 -0.000002048 8 7 -0.000005838 0.000005615 -0.000007756 9 7 -0.000000587 -0.000002977 -0.000002125 10 6 0.000000093 -0.000002961 0.000000184 11 6 0.000002957 -0.000000442 0.000000667 12 6 0.000003605 0.000000138 -0.000003748 13 6 -0.000002753 0.000003468 0.000002793 14 6 -0.000002102 0.000001599 0.000002093 15 6 -0.000003803 0.000001891 -0.000001098 16 6 0.000004030 0.000000533 0.000000450 17 6 -0.000000122 0.000004366 0.000000628 18 6 -0.000002001 -0.000002755 0.000005762 19 6 0.000000169 -0.000002513 -0.000002435 20 6 -0.000001334 0.000001906 -0.000001278 21 6 0.000000471 -0.000003568 0.000003501 22 6 -0.000005276 0.000001670 -0.000000533 23 6 0.000002570 -0.000003450 0.000000149 24 6 -0.000003089 0.000000765 -0.000006308 25 6 0.000007837 -0.000002226 -0.000000137 26 6 0.000001199 -0.000000270 0.000001121 27 6 0.000000368 -0.000001198 -0.000002116 28 6 -0.000002508 -0.000000099 0.000001171 29 6 -0.000001994 0.000001325 -0.000000463 30 6 0.000001592 0.000001582 -0.000001595 31 6 -0.000001560 0.000000975 0.000001802 32 1 0.000001803 -0.000002154 -0.000001098 33 1 0.000001474 0.000002436 0.000000316 34 1 0.000000052 0.000000643 -0.000002924 35 1 -0.000001216 -0.000000970 0.000002269 36 1 -0.000000159 0.000000502 0.000000335 37 1 0.000001658 -0.000000390 0.000002470 38 1 -0.000000084 -0.000000355 0.000000081 39 1 -0.000000252 -0.000003259 -0.000002813 40 1 -0.000000472 -0.000002461 -0.000000225 41 1 -0.000001095 -0.000000755 0.000000189 42 1 -0.000000700 0.000000761 0.000001056 43 1 -0.000000764 0.000002542 0.000001780 44 1 0.000000806 -0.000000440 0.000003556 45 1 0.000001414 0.000000216 -0.000000483 46 1 -0.000001411 0.000000566 -0.000000113 47 1 -0.000000697 0.000002459 0.000000119 48 1 -0.000001419 0.000000193 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007837 RMS 0.000002378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006928 RMS 0.000001409 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= -1.02D-08 DEPred=-1.24D-08 R= 8.24D-01 Trust test= 8.24D-01 RLast= 1.43D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00190 0.00282 0.00300 0.00521 Eigenvalues --- 0.00728 0.00832 0.00957 0.01308 0.01426 Eigenvalues --- 0.01623 0.01757 0.01878 0.01933 0.01973 Eigenvalues --- 0.02058 0.02118 0.02127 0.02164 0.02172 Eigenvalues --- 0.02197 0.02210 0.02229 0.02248 0.02264 Eigenvalues --- 0.02270 0.02291 0.02308 0.02435 0.02497 Eigenvalues --- 0.02712 0.02836 0.02907 0.03892 0.04161 Eigenvalues --- 0.04554 0.05025 0.05352 0.05421 0.05547 Eigenvalues --- 0.05737 0.05931 0.06297 0.06629 0.06998 Eigenvalues --- 0.07812 0.08254 0.08459 0.08754 0.11468 Eigenvalues --- 0.13266 0.13948 0.14509 0.14615 0.15197 Eigenvalues --- 0.15673 0.15803 0.15824 0.15940 0.15956 Eigenvalues --- 0.16003 0.16021 0.16148 0.16557 0.17113 Eigenvalues --- 0.18584 0.19241 0.20268 0.21107 0.21668 Eigenvalues --- 0.21908 0.22150 0.22628 0.22768 0.22909 Eigenvalues --- 0.23079 0.23862 0.24311 0.24561 0.24726 Eigenvalues --- 0.25147 0.25332 0.25367 0.26145 0.27324 Eigenvalues --- 0.28522 0.28745 0.29573 0.30271 0.31124 Eigenvalues --- 0.32084 0.33364 0.33688 0.34292 0.34428 Eigenvalues --- 0.34545 0.34625 0.34868 0.35173 0.35252 Eigenvalues --- 0.35491 0.35509 0.35585 0.35610 0.35650 Eigenvalues --- 0.35793 0.35950 0.36036 0.36537 0.36825 Eigenvalues --- 0.36975 0.37877 0.39167 0.41373 0.41672 Eigenvalues --- 0.42587 0.43421 0.43821 0.45100 0.45247 Eigenvalues --- 0.45929 0.46343 0.46909 0.47275 0.47860 Eigenvalues --- 0.48519 0.48938 0.49317 0.50239 0.51849 Eigenvalues --- 0.52427 0.53157 0.53984 0.55690 0.59196 Eigenvalues --- 0.63285 0.67002 1.26519 Eigenvalue 1 is 1.89D-07 Eigenvector: D76 D75 D64 D66 D74 1 -0.32037 -0.30710 0.28962 0.27633 -0.27307 D73 D68 D6 D63 D7 1 -0.25980 0.25398 -0.23199 0.22221 -0.20962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-1.09737362D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.17130 0.02114 -0.12159 1.03886 -0.10971 Iteration 1 RMS(Cart)= 0.00018582 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 3.27559 0.00000 0.00001 0.00001 0.00002 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00001 -0.00001 -0.00001 2.54117 R5 2.65378 0.00000 0.00002 -0.00001 0.00001 2.65379 R6 1.84093 0.00000 -0.00001 -0.00001 -0.00001 1.84091 R7 2.55552 0.00000 0.00001 0.00001 0.00002 2.55555 R8 2.54029 0.00000 0.00000 0.00001 0.00001 2.54031 R9 2.73545 0.00000 0.00000 0.00000 -0.00001 2.73544 R10 2.49452 0.00000 -0.00001 0.00000 -0.00001 2.49450 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 -0.00001 -0.00001 2.49707 R13 2.46212 -0.00001 -0.00002 -0.00001 -0.00002 2.46210 R14 2.60713 0.00001 0.00002 0.00000 0.00002 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93581 0.00000 -0.00001 -0.00001 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95525 0.00000 0.00001 0.00001 0.00002 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90169 0.00000 0.00001 0.00000 0.00001 2.90170 R24 2.84681 0.00000 -0.00001 0.00000 -0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 -0.00001 0.00001 0.00000 2.71267 R33 2.64602 0.00000 0.00001 0.00000 0.00001 2.64603 R34 2.64527 0.00001 0.00001 0.00000 0.00001 2.64529 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00001 0.00001 0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00001 0.00000 0.00001 2.64394 R40 2.61941 0.00000 -0.00001 -0.00001 -0.00002 2.61940 R41 2.04842 0.00000 0.00000 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86094 0.00000 0.00000 0.00000 -0.00001 1.86093 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11270 0.00000 -0.00002 0.00000 -0.00002 2.11268 A5 2.25580 0.00000 0.00002 0.00001 0.00003 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00001 0.00001 1.78570 A8 1.95773 0.00000 0.00001 0.00001 0.00002 1.95775 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14435 0.00000 0.00001 0.00000 0.00001 2.14436 A14 2.20986 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90088 0.00000 0.00002 0.00001 0.00003 1.90091 A17 1.86006 0.00000 -0.00002 0.00000 -0.00002 1.86004 A18 1.93120 0.00000 0.00002 -0.00001 0.00001 1.93120 A19 1.91789 0.00000 -0.00001 0.00001 0.00000 1.91788 A20 1.89719 0.00000 -0.00002 0.00000 -0.00002 1.89718 A21 1.91369 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0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00727 D86 3.13920 0.00000 -0.00002 -0.00002 -0.00003 3.13916 D87 -3.11593 0.00000 -0.00001 0.00001 0.00000 -3.11592 D88 0.01598 0.00000 -0.00001 0.00000 -0.00001 0.01597 D89 3.13807 0.00000 0.00001 0.00000 0.00001 3.13808 D90 0.00048 0.00000 0.00001 0.00000 0.00001 0.00048 D91 0.00615 0.00000 0.00001 0.00001 0.00002 0.00617 D92 -3.13144 0.00000 0.00000 0.00002 0.00002 -3.13143 D93 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D94 0.00299 0.00000 0.00002 0.00001 0.00003 0.00302 D95 -0.00410 0.00000 0.00001 0.00000 0.00001 -0.00409 D96 3.14058 0.00000 0.00002 0.00001 0.00003 3.14062 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13519 0.00000 0.00002 0.00001 0.00003 -3.13516 D99 3.13848 0.00000 -0.00002 -0.00001 -0.00003 3.13845 D100 0.00330 0.00000 0.00001 0.00000 0.00001 0.00331 D101 -3.10954 0.00000 -0.00001 0.00000 -0.00001 -3.10955 D102 0.02707 0.00000 -0.00002 -0.00001 -0.00003 0.02704 D103 0.00169 0.00000 0.00002 -0.00001 0.00002 0.00171 D104 3.13830 0.00000 0.00002 -0.00002 0.00000 3.13830 D105 -0.02230 0.00000 -0.00001 0.00000 -0.00001 -0.02231 D106 3.10857 0.00000 0.00000 -0.00001 -0.00001 3.10856 D107 -3.13277 0.00000 -0.00004 0.00001 -0.00004 -3.13280 D108 -0.00190 0.00000 -0.00004 0.00000 -0.00004 -0.00194 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00037 D111 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D112 -3.13695 0.00000 0.00001 0.00002 0.00003 -3.13692 D113 -3.14046 0.00000 -0.00001 0.00001 0.00000 -3.14046 D114 0.00054 0.00000 -0.00001 -0.00001 -0.00002 0.00052 D115 -0.00084 0.00000 -0.00002 0.00000 -0.00002 -0.00086 D116 3.14016 0.00000 -0.00002 -0.00001 -0.00003 3.14013 D117 0.00067 0.00000 0.00000 -0.00001 0.00000 0.00067 D118 3.14117 0.00000 0.00001 -0.00001 -0.00001 3.14116 D119 -3.14033 0.00000 0.00000 0.00001 0.00001 -3.14032 D120 0.00017 0.00000 0.00001 0.00000 0.00001 0.00018 D121 3.13177 0.00000 0.00003 0.00000 0.00003 3.13180 D122 0.00072 0.00000 0.00002 0.00001 0.00003 0.00075 D123 -0.00875 0.00000 0.00003 0.00000 0.00003 -0.00871 D124 -3.13980 0.00000 0.00002 0.00001 0.00003 -3.13976 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000984 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-2.566827D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992928 7.927120 6.676556 2 9 0 -2.008204 10.812017 2.835849 3 9 0 2.410584 9.471186 -0.001297 4 8 0 1.072947 8.393543 4.469756 5 7 0 1.117575 11.168595 5.085084 6 7 0 2.150446 10.905346 5.917365 7 7 0 2.702147 12.547799 4.464257 8 7 0 -0.511210 7.358246 6.485999 9 7 0 3.789664 4.282914 11.979351 10 6 0 3.071547 11.756940 5.506450 11 6 0 1.466739 12.143102 4.227478 12 6 0 -0.104999 10.395880 5.144851 13 6 0 -0.064669 9.168929 4.192745 14 6 0 -1.365148 8.318974 4.371631 15 6 0 -1.373241 7.103709 3.433085 16 6 0 -1.499162 7.858922 5.799857 17 6 0 -2.209242 7.235498 8.040104 18 6 0 -0.890831 7.007265 7.765103 19 6 0 2.997954 4.745257 11.268973 20 6 0 0.109856 6.429507 8.681363 21 6 0 -0.108290 6.399147 10.064152 22 6 0 0.832918 5.844509 10.916438 23 6 0 2.017691 5.317093 10.389940 24 6 0 2.251514 5.349796 9.010892 25 6 0 1.300873 5.903259 8.167503 26 6 0 0.061693 9.652645 2.750736 27 6 0 1.187161 9.326264 1.996218 28 6 0 1.312057 9.800866 0.700736 29 6 0 0.351349 10.601386 0.105477 30 6 0 -0.777129 10.933194 0.846851 31 6 0 -0.900392 10.457915 2.141144 32 1 0 4.041885 11.813906 5.979068 33 1 0 0.798965 12.522170 3.467330 34 1 0 0.906325 7.948064 5.319926 35 1 0 -2.219976 8.956295 4.135305 36 1 0 -2.757731 7.021743 8.945299 37 1 0 -1.011512 6.826352 10.485618 38 1 0 0.658367 5.826474 11.986006 39 1 0 3.170373 4.941412 8.605998 40 1 0 1.475787 5.924958 7.098365 41 1 0 1.960821 8.706562 2.429060 42 1 0 0.483664 10.955253 -0.909662 43 1 0 -1.560743 11.556386 0.432942 44 1 0 -0.945924 11.045296 4.899792 45 1 0 -0.211109 10.061028 6.177047 46 1 0 -0.493662 6.482378 3.614180 47 1 0 -2.269497 6.501818 3.599540 48 1 0 -1.364667 7.426088 2.389499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903400 0.000000 3 F 8.727874 5.419679 0.000000 4 O 4.649608 4.244074 4.789666 0.000000 5 N 5.471397 3.867390 5.515827 2.842804 0.000000 6 N 5.991703 5.176758 6.095494 3.092852 1.352337 7 N 7.660210 5.277505 5.430628 4.462305 2.190547 8 N 2.553205 5.243388 7.422021 2.765254 4.374273 9 N 9.348980 12.643104 13.128441 8.981750 10.103642 10 C 7.267360 5.816259 5.999735 4.047416 2.083676 11 C 6.607656 3.972865 5.090434 3.777958 1.344272 12 C 4.096465 3.021068 5.802246 2.419228 1.447532 13 C 4.035604 2.884135 4.879367 1.404325 2.488501 14 C 2.848841 2.997901 5.891200 2.441208 3.846202 15 C 3.717727 3.809385 5.631807 2.953336 5.045450 16 C 1.733375 4.214882 7.179059 2.944611 4.279270 17 C 1.718072 6.317925 9.539665 4.986102 5.938780 18 C 2.539661 6.326310 8.791315 4.078909 5.341617 19 C 8.191777 11.531902 12.235129 7.952672 9.112386 20 C 3.986146 7.606747 9.483341 4.745800 6.033878 21 C 4.704429 8.679370 10.821063 6.055592 7.002964 22 C 6.078731 9.901718 11.612009 6.936490 7.901368 23 C 6.760752 10.171839 11.197708 6.738372 7.949326 24 C 6.292527 9.279667 9.911141 5.592435 7.110289 25 C 4.975506 7.966959 8.982809 4.463944 6.103988 26 C 5.264998 2.373998 3.622692 2.358602 2.976941 27 C 6.429332 3.622541 2.346877 2.646017 3.597238 28 C 7.599621 4.074957 1.344730 4.030291 4.596849 29 C 7.843148 3.614802 2.351426 4.943907 5.070041 30 C 6.923272 2.342295 3.608093 4.795629 4.648434 31 C 5.599427 1.354715 4.065249 3.684852 3.639236 32 H 8.067354 6.891095 6.626782 4.774045 3.125255 33 H 6.766984 3.347177 4.892565 4.257404 2.133262 34 H 4.128565 4.781981 5.735687 0.974168 3.235986 35 H 2.848615 2.275332 6.230464 3.357364 4.115289 36 H 2.454021 7.228647 10.618513 6.048670 6.864083 37 H 4.432454 8.683195 11.343776 6.556801 7.249404 38 H 6.777531 10.756003 12.651072 7.953347 8.739099 39 H 7.115018 9.725034 9.756109 5.781428 7.442354 40 H 4.914874 7.361425 7.990919 3.628468 5.628263 41 H 6.571786 4.511272 2.587194 2.247386 3.718486 42 H 8.877330 4.500976 2.596267 5.987300 6.031944 43 H 7.362434 2.555048 4.506447 5.765047 5.382025 44 H 4.131602 2.332964 6.145295 3.360442 2.075468 45 H 3.541410 3.867446 6.737442 2.710009 2.045603 46 H 4.208534 4.652463 5.517181 2.615115 5.169167 47 H 3.467400 4.385124 6.609563 3.937998 5.954654 48 H 4.613146 3.475325 4.914352 3.347447 5.237754 6 7 8 9 10 6 N 0.000000 7 N 2.261315 0.000000 8 N 4.470982 6.429973 0.000000 9 N 9.126408 11.223531 7.624441 0.000000 10 C 1.320034 1.359442 5.757098 9.913385 0.000000 11 C 2.203455 1.321391 5.648721 11.281404 2.088133 12 C 2.437902 3.601948 3.345280 9.962285 3.474721 13 C 3.300938 4.375585 2.955839 9.967961 4.273110 14 C 4.630121 5.868085 2.474421 10.036895 5.726403 15 C 5.748083 6.878241 3.182479 10.375507 6.760735 16 C 4.755434 6.435867 1.302889 8.885138 6.014317 17 C 6.081175 8.070251 2.305130 7.760302 7.399295 18 C 5.278119 7.382587 1.379640 6.862144 6.584935 19 C 8.203942 10.357187 6.482190 1.159829 9.076110 20 C 5.642414 7.870035 2.463311 5.387539 6.872644 21 C 6.527141 8.778571 3.726311 4.831198 7.719453 22 C 7.234548 9.489929 4.871024 3.508662 8.320833 23 C 7.158920 9.373650 5.079606 2.595312 8.150504 24 C 6.359581 8.525621 4.247540 3.509400 7.348814 25 C 5.550295 7.734825 2.868464 4.832162 6.669488 26 C 3.994958 4.276688 4.420936 11.309249 4.591431 27 C 4.335530 4.331822 5.188034 11.483525 4.666994 28 C 5.397777 4.862312 6.539110 12.798183 5.478770 29 C 6.091567 5.321065 7.209232 13.882867 6.156728 30 C 5.855048 5.272374 6.682137 13.748250 6.099404 31 C 4.875208 4.768935 5.351371 12.526674 5.365543 32 H 2.099245 2.151314 6.390662 9.632386 1.080818 33 H 3.231609 2.148632 6.123319 12.218189 3.147733 34 H 3.263479 5.011458 1.927956 8.129878 4.385262 35 H 5.106381 6.101999 3.316535 10.930935 6.141976 36 H 6.952766 8.968126 3.347872 7.718487 8.260040 37 H 6.892395 9.098516 4.065730 5.634857 8.110128 38 H 8.052928 10.292228 5.827891 3.491081 9.109254 39 H 6.620991 8.673545 4.887692 3.492370 7.487883 40 H 5.162770 7.232185 2.525364 5.645738 6.252412 41 H 4.127818 4.409840 4.938385 10.682762 4.473125 42 H 7.027728 6.028007 8.283963 14.885443 6.964650 43 H 6.653997 5.950346 7.440792 14.657756 6.873050 44 H 3.262292 3.969336 4.037248 10.875466 4.124870 45 H 2.521359 4.195800 2.736886 9.113700 3.755216 46 H 5.644344 6.908340 3.002465 9.651975 6.641718 47 H 6.655769 7.875205 3.486644 10.576304 7.731711 48 H 6.075121 6.861160 4.185009 11.331899 6.939140 11 12 13 14 15 11 C 0.000000 12 C 2.522840 0.000000 13 C 3.345463 1.553557 0.000000 14 C 4.760706 2.549389 1.563864 0.000000 15 C 5.838838 3.921347 2.560191 1.535513 0.000000 16 C 5.442715 2.967975 2.521249 1.506465 2.487531 17 C 7.220355 4.774760 4.810355 3.917156 4.684110 18 C 6.667065 4.354993 4.256416 3.668952 4.359862 19 C 10.327409 8.891722 8.889405 8.909626 9.277434 20 C 7.370440 5.318382 5.261424 4.931482 5.495321 21 C 8.339095 6.338249 6.492073 6.137607 6.787309 22 C 9.209571 7.409850 7.554169 7.334096 7.902740 23 C 9.212703 7.603344 7.588023 7.528276 7.942811 24 C 8.345414 6.779556 6.570009 6.589310 6.879462 25 C 7.381528 5.594331 5.322406 5.229913 5.568364 26 C 3.218276 2.512364 1.526217 2.538081 3.003615 27 C 3.604340 3.567583 2.533094 3.629256 3.682389 28 C 4.236497 4.702367 3.806422 4.779007 4.685212 29 C 4.540031 5.064167 4.350950 5.133794 5.126493 30 C 4.234083 4.383295 3.849057 4.427639 4.659282 31 C 3.577143 3.107854 2.563003 3.125082 3.625382 32 H 3.131743 4.461319 5.201023 6.635843 7.615220 33 H 1.080482 2.855231 3.537841 4.813316 5.837754 34 H 4.371024 2.654285 1.924546 2.489262 3.077258 35 H 4.874024 2.750403 2.166532 1.092136 2.154565 36 H 8.144464 5.732816 5.869391 4.953840 5.684016 37 H 8.577521 6.487455 6.781181 6.303476 7.067248 38 H 10.037331 8.262178 8.510564 8.263527 8.883198 39 H 8.598730 7.242846 6.914781 7.064612 7.216577 40 H 6.848897 5.128766 4.619413 4.608395 4.789644 41 H 3.910017 3.807483 2.725248 3.871159 3.833167 42 H 5.363547 6.108728 5.433801 6.185478 6.094419 43 H 4.889620 5.066365 4.698330 5.102192 5.372368 44 H 2.734617 1.090391 2.190269 2.808476 4.227285 45 H 3.309234 1.090327 2.180536 2.761537 4.198287 46 H 6.021886 4.220132 2.781426 2.169402 1.092020 47 H 6.795429 4.715586 3.510931 2.171641 1.092362 48 H 5.800453 4.242451 2.824746 2.173958 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431374 0.000000 18 C 2.226562 1.365987 0.000000 19 C 7.734998 6.613757 5.702319 0.000000 20 C 3.596561 2.537527 1.474690 4.227710 0.000000 21 C 4.716957 3.034840 2.503559 3.719637 1.400219 22 C 5.972928 4.411676 3.775477 2.453572 2.420868 23 C 6.316488 5.202784 4.266844 1.435483 2.792228 24 C 5.538415 4.939296 3.764775 2.453888 2.420964 25 C 4.155787 3.756593 2.486830 3.720237 1.399826 26 C 3.866632 6.243169 5.748844 10.259846 6.750057 27 C 4.882324 7.241230 6.555596 10.499933 7.364982 28 C 6.138007 8.535045 7.909627 11.835922 8.746529 29 C 6.585701 8.991337 8.551643 12.881087 9.539849 30 C 5.874074 8.213817 7.955379 12.694977 9.080172 31 C 4.527633 6.847977 6.598181 11.452022 7.747460 32 H 6.810082 8.017873 7.115154 8.890371 7.194096 33 H 5.698066 7.609762 7.193084 11.233057 8.048699 34 H 2.454516 4.196888 3.177068 7.072768 3.773545 35 H 2.120031 4.267167 4.329062 9.790243 5.699072 36 H 3.489795 1.079773 2.208707 6.611336 2.939976 37 H 4.822900 2.753633 2.729193 4.584804 2.161084 38 H 6.859608 5.077270 4.648689 2.675226 3.403700 39 H 6.179876 5.875655 4.633383 2.675750 3.403950 40 H 3.778447 4.022912 2.686412 4.593762 2.150865 41 H 4.904309 7.144037 6.284336 9.742261 6.906689 42 H 7.650916 10.059157 9.629507 13.899815 10.611780 43 H 6.517576 8.772658 8.654702 13.586491 9.854554 44 H 3.356958 5.096282 4.951640 9.788316 6.059741 45 H 2.578880 3.930284 3.508477 8.030144 4.422958 46 H 2.771839 4.806164 4.202786 8.590974 5.103271 47 H 2.697506 4.501169 4.416798 9.468460 5.611726 48 H 3.440345 5.716552 5.412675 10.250091 6.538727 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407649 1.399662 0.000000 24 C 2.789116 2.426574 1.399113 0.000000 25 C 2.414316 2.789100 2.407622 1.386126 0.000000 26 C 8.006260 9.042974 8.998910 7.905655 6.703344 27 C 8.679733 9.582194 9.339048 8.133314 7.057950 28 C 10.062934 10.965533 10.699665 9.473822 8.422831 29 C 10.818747 11.821027 11.682065 10.511720 9.379247 30 C 10.293861 11.396647 11.420252 10.344012 9.121968 31 C 8.937286 10.064475 10.148196 9.122545 7.868129 32 H 7.951823 8.385034 8.109362 7.360850 6.873002 33 H 9.046137 10.004076 10.065832 9.180629 8.133482 34 H 5.092766 5.979238 5.819123 4.709964 3.527831 35 H 6.793339 8.061461 8.385826 7.534747 6.162470 36 H 2.942617 4.261928 5.272331 5.281311 4.281149 37 H 1.084412 2.133435 3.385719 3.873290 3.401894 38 H 2.146914 1.083867 2.157465 3.408320 3.872941 39 H 3.873091 3.408432 2.156910 1.083982 2.147664 40 H 3.395592 3.872652 3.390815 2.142504 1.083569 41 H 8.240146 9.027685 8.652592 7.394112 6.420574 42 H 11.896769 12.887915 12.720971 11.530995 10.420432 43 H 11.021204 12.176158 12.283150 11.253279 9.998506 44 H 6.997067 8.149386 8.469773 7.717738 6.493580 45 H 5.341304 6.428908 6.724652 6.024193 4.851294 46 H 6.462011 7.449139 7.319543 6.159808 4.928335 47 H 6.817079 7.974587 8.117455 7.144888 5.828559 48 H 7.844322 8.946478 8.938415 7.824998 6.542892 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825138 2.428872 1.384965 0.000000 30 C 2.442992 2.785983 2.380802 1.390394 0.000000 31 C 1.394873 2.378973 2.720555 2.394030 1.384297 32 H 5.561934 5.495535 6.274160 7.041970 7.094942 33 H 3.048156 3.539588 3.914436 3.897670 3.446132 34 H 3.196832 3.609064 4.993437 5.876955 5.635017 35 H 2.758251 4.039945 4.998483 5.055448 4.099252 36 H 7.296808 8.316412 9.605182 10.031085 9.209076 37 H 8.304703 9.118861 10.487641 11.129043 10.479833 38 H 10.014280 10.598303 11.982505 12.807850 12.337747 39 H 8.132878 8.176140 9.463657 10.594389 10.568283 40 H 5.898914 6.138738 7.481920 8.487275 8.321027 41 H 2.145980 1.081634 2.146043 3.402910 3.867511 42 H 3.908115 3.404798 2.147610 1.083160 2.162273 43 H 3.410087 3.868882 3.377358 2.162257 1.083392 44 H 2.751947 3.991976 4.927389 4.986525 4.058003 45 H 3.461330 4.469270 5.690141 6.121463 5.430658 46 H 3.332349 3.678404 4.770864 5.476429 5.248641 47 H 4.010314 4.743060 5.666949 5.990306 5.426007 48 H 2.668811 3.205802 3.956810 4.271298 3.876178 31 32 33 34 35 31 C 0.000000 32 H 6.402692 0.000000 33 H 2.984582 4.162571 0.000000 34 H 4.434888 5.021051 4.936202 0.000000 35 H 2.823622 7.125750 4.719710 3.491936 0.000000 36 H 7.845604 8.831655 8.538907 5.237051 5.212265 37 H 9.101144 8.409609 9.218272 5.623229 6.806138 38 H 10.990963 9.131311 10.836049 6.999946 8.928278 39 H 9.423231 7.408879 9.460306 4.996413 8.072314 40 H 7.125164 6.520537 7.560801 2.753196 5.623824 41 H 3.366997 5.156450 4.121502 3.169288 4.522466 42 H 3.386794 7.800822 4.659689 6.930339 6.062772 43 H 2.135569 7.887665 3.963391 6.556601 4.571930 44 H 2.820856 5.160799 2.697730 3.633206 2.563508 45 H 4.113531 4.604318 3.797373 2.539278 3.069966 46 H 4.259127 7.388442 6.178313 2.649107 3.061373 47 H 4.433066 8.585684 6.758519 3.890654 2.512759 48 H 3.077208 7.833821 5.640308 3.743963 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336673 0.000000 38 H 4.726975 2.457523 0.000000 39 H 6.291687 4.957230 4.303250 0.000000 40 H 4.747291 4.297981 4.956501 2.472235 0.000000 41 H 8.219776 8.790795 10.066107 7.334436 5.456647 42 H 11.095017 12.212116 13.879235 11.572921 9.508769 43 H 9.718846 11.123450 13.085473 11.529969 9.239121 44 H 5.986464 7.000374 8.945629 8.242407 6.075876 45 H 4.835882 5.446793 7.240956 6.598841 4.560868 46 H 5.817023 6.899503 8.476134 6.381064 4.040915 47 H 5.393128 7.007561 8.908495 7.555903 5.157683 48 H 6.714360 8.125979 9.937020 8.086104 5.700438 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950494 2.518640 0.000000 44 H 4.474747 5.983443 4.537837 0.000000 45 H 4.538641 7.176615 6.087064 1.772038 0.000000 46 H 3.517953 6.436375 6.083132 4.762097 4.410767 47 H 4.911874 6.909840 6.006524 4.907718 4.852677 48 H 3.563713 5.172601 4.574486 4.424430 4.755957 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774565 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319479 0.0729781 0.0655443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4939414543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4514857925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000182 -0.000045 0.000072 Rot= 1.000000 0.000002 -0.000003 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3668 3559. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3668 3559. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001312 0.000000066 0.000000462 2 9 0.000001320 0.000001276 0.000000345 3 9 0.000001506 -0.000001584 -0.000002074 4 8 0.000002622 0.000001526 -0.000000714 5 7 0.000005129 0.000004898 0.000001443 6 7 -0.000001520 -0.000003741 -0.000003589 7 7 0.000006487 0.000002283 0.000000051 8 7 0.000002655 -0.000004376 0.000001581 9 7 0.000002947 -0.000003342 -0.000000362 10 6 0.000001978 -0.000000425 0.000000241 11 6 -0.000002578 -0.000006853 -0.000000507 12 6 -0.000000943 0.000000692 0.000002365 13 6 -0.000002128 -0.000000406 -0.000002281 14 6 0.000000071 0.000001570 -0.000000796 15 6 -0.000001269 -0.000000319 0.000000091 16 6 -0.000001779 0.000005228 0.000002719 17 6 0.000001279 0.000001660 0.000000131 18 6 0.000000205 0.000001280 -0.000000741 19 6 -0.000006566 -0.000001989 -0.000004696 20 6 -0.000000096 -0.000000943 -0.000000635 21 6 -0.000000599 0.000000916 0.000000029 22 6 0.000003678 -0.000001790 0.000001001 23 6 0.000000602 -0.000000741 -0.000001189 24 6 0.000002475 -0.000003778 0.000000847 25 6 -0.000002609 -0.000000471 -0.000001534 26 6 -0.000001217 0.000001422 -0.000000455 27 6 -0.000001545 0.000000529 0.000000839 28 6 -0.000003559 0.000001260 0.000001202 29 6 -0.000000090 0.000000722 0.000000733 30 6 -0.000001895 0.000001763 0.000001627 31 6 0.000000084 0.000001286 0.000000204 32 1 0.000002666 -0.000002597 -0.000000631 33 1 0.000001641 -0.000000304 0.000001123 34 1 -0.000001882 -0.000002697 0.000002388 35 1 0.000000436 0.000002832 0.000001289 36 1 0.000000162 0.000002372 0.000000963 37 1 0.000000896 -0.000000501 -0.000000427 38 1 0.000000242 -0.000001462 -0.000001041 39 1 -0.000001460 -0.000001570 -0.000001770 40 1 -0.000000574 -0.000000890 -0.000000676 41 1 -0.000001118 -0.000000648 -0.000001522 42 1 -0.000001379 0.000001073 -0.000000375 43 1 0.000000481 0.000001548 0.000000586 44 1 0.000002267 0.000000779 0.000002128 45 1 0.000001154 -0.000000256 -0.000000478 46 1 -0.000002415 0.000000658 0.000000140 47 1 -0.000002071 0.000002147 0.000000910 48 1 -0.000002379 0.000001897 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006853 RMS 0.000002035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004810 RMS 0.000001013 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= -1.38D-09 DEPred=-2.57D-09 R= 5.38D-01 Trust test= 5.38D-01 RLast= 6.91D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00213 0.00285 0.00410 0.00635 Eigenvalues --- 0.00814 0.00853 0.00945 0.01385 0.01458 Eigenvalues --- 0.01503 0.01824 0.01932 0.01959 0.02075 Eigenvalues --- 0.02085 0.02126 0.02145 0.02162 0.02177 Eigenvalues --- 0.02195 0.02210 0.02233 0.02250 0.02274 Eigenvalues --- 0.02281 0.02296 0.02321 0.02438 0.02507 Eigenvalues --- 0.02781 0.02994 0.03037 0.04050 0.04520 Eigenvalues --- 0.04664 0.04968 0.05378 0.05532 0.05611 Eigenvalues --- 0.05792 0.05962 0.06083 0.06689 0.07334 Eigenvalues --- 0.07887 0.08163 0.08502 0.08844 0.12440 Eigenvalues --- 0.13008 0.13310 0.14406 0.15107 0.15152 Eigenvalues --- 0.15685 0.15762 0.15853 0.15939 0.15946 Eigenvalues --- 0.16004 0.16025 0.16117 0.16672 0.16961 Eigenvalues --- 0.18979 0.19429 0.19772 0.20567 0.21684 Eigenvalues --- 0.21973 0.22344 0.22601 0.22834 0.22964 Eigenvalues --- 0.23250 0.23896 0.24431 0.24649 0.24770 Eigenvalues --- 0.25152 0.25380 0.25452 0.26117 0.27589 Eigenvalues --- 0.28670 0.28797 0.29203 0.30364 0.31546 Eigenvalues --- 0.32220 0.33376 0.33807 0.34405 0.34548 Eigenvalues --- 0.34606 0.34804 0.34842 0.35192 0.35298 Eigenvalues --- 0.35505 0.35516 0.35580 0.35608 0.35631 Eigenvalues --- 0.35736 0.36138 0.36204 0.36297 0.36539 Eigenvalues --- 0.36991 0.38572 0.39755 0.40647 0.41646 Eigenvalues --- 0.42569 0.43480 0.44181 0.45203 0.45252 Eigenvalues --- 0.45932 0.46434 0.47016 0.47325 0.47856 Eigenvalues --- 0.48477 0.48781 0.49235 0.49916 0.51984 Eigenvalues --- 0.53032 0.53243 0.53807 0.55425 0.59178 Eigenvalues --- 0.63805 0.66957 1.26964 Eigenvalue 1 is 1.17D-06 Eigenvector: D16 D54 D55 D15 D60 1 -0.24301 -0.23658 -0.23603 -0.23287 -0.23048 D61 D19 D57 D58 D56 1 -0.22993 -0.21153 -0.21117 -0.21061 -0.20631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-5.27305520D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.15807 0.10825 0.01438 0.06301 0.65629 Iteration 1 RMS(Cart)= 0.00008214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00001 0.00000 0.00001 2.54118 R5 2.65379 0.00000 0.00001 0.00000 0.00001 2.65380 R6 1.84091 0.00000 0.00001 0.00000 0.00001 1.84092 R7 2.55555 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54031 0.00000 -0.00001 0.00000 -0.00001 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49450 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49707 0.00000 0.00001 0.00000 0.00001 2.49708 R13 2.46210 0.00000 0.00001 0.00000 0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00001 0.00000 0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 -0.00001 0.00000 -0.00001 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00001 0.00000 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91279 0.00000 0.00001 0.00000 0.00000 1.91279 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25583 0.00000 -0.00001 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78570 0.00000 -0.00001 0.00000 -0.00001 1.78569 A8 1.95775 0.00000 -0.00001 0.00000 -0.00001 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 -0.00001 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93120 0.00000 0.00001 0.00000 0.00001 1.93122 A19 1.91788 0.00000 -0.00001 0.00000 -0.00002 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91368 0.00000 -0.00001 0.00000 -0.00001 1.91367 A22 1.92943 0.00000 0.00001 0.00000 0.00001 1.92944 A23 1.86952 0.00000 0.00001 0.00000 0.00001 1.86952 A24 1.91511 0.00000 -0.00001 0.00000 -0.00001 1.91509 A25 1.90804 0.00000 0.00001 0.00000 0.00001 1.90805 A26 1.92749 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94401 0.00000 0.00002 0.00000 0.00002 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88491 0.00000 -0.00001 0.00000 -0.00002 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90229 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 -0.00001 0.00000 -0.00001 1.92545 A35 1.92874 0.00000 -0.00001 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00001 0.00000 0.00001 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00001 1.98474 A40 2.14618 0.00000 0.00000 0.00000 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0.00000 2.09836 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09558 0.00000 0.00001 0.00000 0.00001 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09167 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00001 0.00000 0.00001 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00001 0.00000 0.00001 2.08878 A71 2.10136 0.00000 -0.00001 0.00000 -0.00001 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06209 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10239 0.00000 0.00001 0.00000 0.00001 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11836 0.00000 -0.00001 0.00000 -0.00001 2.11835 A80 2.08323 0.00000 0.00001 0.00000 0.00001 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14139 0.00000 0.00001 0.00000 0.00001 3.14141 A85 3.14203 0.00000 -0.00002 -0.00001 -0.00003 3.14200 D1 0.00019 0.00000 0.00003 0.00000 0.00003 0.00022 D2 3.12768 0.00000 0.00000 0.00000 0.00000 3.12768 D3 0.00811 0.00000 -0.00001 -0.00001 -0.00002 0.00809 D4 -3.11295 0.00000 -0.00004 0.00000 -0.00004 -3.11299 D5 1.26194 0.00000 0.00008 0.00001 0.00009 1.26203 D6 -0.85171 0.00000 0.00010 0.00001 0.00011 -0.85160 D7 -2.95260 0.00000 0.00009 0.00001 0.00010 -2.95250 D8 0.00513 0.00000 0.00002 0.00000 0.00002 0.00515 D9 3.08651 0.00000 0.00000 0.00000 0.00001 3.08652 D10 -0.00618 0.00000 -0.00002 0.00000 -0.00002 -0.00620 D11 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D12 -3.08115 0.00000 0.00000 -0.00001 -0.00001 -3.08116 D13 0.06777 0.00000 0.00002 -0.00001 0.00001 0.06779 D14 -1.58406 0.00000 0.00002 -0.00002 0.00000 -1.58406 D15 2.55748 0.00000 0.00001 -0.00003 -0.00002 2.55746 D16 0.51366 0.00000 0.00001 -0.00003 -0.00002 0.51364 D17 1.48427 0.00000 0.00000 -0.00002 -0.00002 1.48425 D18 -0.65738 0.00000 -0.00001 -0.00002 -0.00004 -0.65742 D19 -2.70120 0.00000 -0.00001 -0.00003 -0.00004 -2.70123 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00263 D21 3.13201 0.00000 -0.00001 0.00000 0.00000 3.13200 D22 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D23 -3.13540 0.00000 -0.00001 0.00000 -0.00001 -3.13542 D24 0.00421 0.00000 0.00001 0.00000 0.00001 0.00422 D25 3.13813 0.00000 -0.00001 0.00000 -0.00001 3.13812 D26 -0.00845 0.00000 -0.00004 0.00001 -0.00003 -0.00848 D27 -3.13589 0.00000 -0.00001 0.00001 0.00000 -3.13589 D28 0.01511 0.00000 0.00003 -0.00001 0.00001 0.01512 D29 -3.13639 0.00000 0.00003 -0.00001 0.00002 -3.13637 D30 0.95116 0.00000 0.00004 -0.00001 0.00003 0.95119 D31 3.07343 0.00000 0.00003 -0.00001 0.00002 3.07345 D32 -1.09348 0.00000 0.00003 -0.00001 0.00003 -1.09345 D33 3.07552 0.00000 0.00004 0.00000 0.00004 3.07556 D34 -1.08540 0.00000 0.00003 0.00000 0.00003 -1.08537 D35 1.03088 0.00000 0.00004 0.00000 0.00003 1.03091 D36 -1.11248 0.00000 0.00004 0.00000 0.00004 -1.11244 D37 1.00979 0.00000 0.00003 0.00000 0.00003 1.00981 D38 3.12606 0.00000 0.00003 0.00000 0.00003 3.12610 D39 -1.04167 0.00000 -0.00003 0.00000 -0.00003 -1.04169 D40 1.09010 0.00000 -0.00002 0.00000 -0.00002 1.09008 D41 -3.12997 0.00000 -0.00003 0.00000 -0.00003 -3.13000 D42 3.12872 0.00000 -0.00001 0.00001 0.00000 3.12872 D43 -1.02270 0.00000 0.00000 0.00001 0.00000 -1.02269 D44 1.04042 0.00000 -0.00002 0.00001 -0.00001 1.04041 D45 1.02419 0.00000 -0.00002 0.00001 -0.00001 1.02418 D46 -3.12723 0.00000 -0.00001 0.00001 0.00000 -3.12723 D47 -1.06411 0.00000 -0.00002 0.00001 -0.00001 -1.06413 D48 -0.02906 0.00000 -0.00001 0.00000 -0.00001 -0.02907 D49 -3.13860 0.00000 -0.00002 0.00000 -0.00002 -3.13861 D50 2.04325 0.00000 -0.00002 0.00000 -0.00002 2.04323 D51 -1.06629 0.00000 -0.00002 0.00000 -0.00002 -1.06631 D52 -2.13118 0.00000 -0.00002 0.00000 -0.00003 -2.13121 D53 1.04247 0.00000 -0.00003 0.00000 -0.00003 1.04244 D54 1.00677 0.00000 0.00000 0.00000 0.00000 1.00677 D55 3.10332 0.00000 0.00000 0.00000 0.00000 3.10332 D56 -1.08921 0.00000 -0.00001 0.00000 -0.00001 -1.08922 D57 -1.13180 0.00000 -0.00001 0.00000 -0.00001 -1.13181 D58 0.96475 0.00000 -0.00001 0.00000 -0.00001 0.96474 D59 3.05541 0.00000 -0.00001 0.00000 -0.00002 3.05539 D60 3.08473 0.00000 0.00000 0.00000 -0.00001 3.08473 D61 -1.10190 0.00000 -0.00001 0.00000 -0.00001 -1.10191 D62 0.98875 0.00000 -0.00001 0.00000 -0.00002 0.98874 D63 2.36966 0.00000 -0.00006 0.00000 -0.00006 2.36960 D64 -0.78738 0.00000 -0.00009 0.00000 -0.00009 -0.78747 D65 -1.76469 0.00000 -0.00004 0.00000 -0.00004 -1.76473 D66 1.36145 0.00000 -0.00007 0.00000 -0.00007 1.36138 D67 0.30961 0.00000 -0.00004 0.00000 -0.00004 0.30957 D68 -2.84743 0.00000 -0.00007 0.00000 -0.00007 -2.84750 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01466 D70 3.13768 0.00000 -0.00001 0.00001 0.00000 3.13768 D71 3.10433 0.00000 0.00002 0.00001 0.00003 3.10436 D72 -0.02650 0.00000 0.00001 0.00000 0.00001 -0.02649 D73 2.83194 0.00000 0.00010 0.00001 0.00011 2.83205 D74 -0.30749 0.00000 0.00012 0.00000 0.00012 -0.30738 D75 -0.32090 0.00000 0.00011 0.00001 0.00012 -0.32078 D76 2.82285 0.00000 0.00012 0.00001 0.00013 2.82298 D77 3.13245 0.00000 0.00001 -0.00001 0.00000 3.13245 D78 -0.02779 0.00000 0.00003 -0.00001 0.00002 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11166 0.00000 0.00001 0.00000 0.00001 3.11168 D81 -3.13609 0.00000 -0.00001 0.00001 -0.00001 -3.13610 D82 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00001 0.00000 0.00001 -3.14039 D85 0.00727 0.00000 0.00001 0.00000 0.00000 0.00728 D86 3.13916 0.00000 0.00002 0.00000 0.00002 3.13918 D87 -3.11592 0.00000 -0.00001 0.00000 -0.00001 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00617 0.00000 -0.00001 0.00000 -0.00001 0.00616 D92 -3.13143 0.00000 -0.00002 0.00000 -0.00002 -3.13144 D93 3.14150 0.00000 -0.00001 0.00000 -0.00001 3.14149 D94 0.00302 0.00000 -0.00002 0.00000 -0.00001 0.00301 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14062 0.00000 -0.00001 0.00000 -0.00001 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 -0.00001 0.00000 0.00000 -3.13516 D99 3.13845 0.00000 0.00001 0.00000 0.00001 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02704 0.00000 0.00001 0.00000 0.00001 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13830 0.00000 0.00001 0.00000 0.00001 3.13831 D105 -0.02231 0.00000 0.00001 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00001 0.00000 0.00001 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 -0.00001 0.00000 -0.00001 -0.00037 D111 0.00269 0.00000 -0.00001 0.00000 -0.00001 0.00268 D112 -3.13692 0.00000 -0.00002 0.00000 -0.00002 -3.13694 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00052 0.00000 0.00001 0.00000 0.00001 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14013 0.00000 0.00001 0.00000 0.00001 3.14014 D117 0.00067 0.00000 0.00001 0.00000 0.00000 0.00067 D118 3.14116 0.00000 0.00001 0.00000 0.00001 3.14117 D119 -3.14032 0.00000 -0.00001 0.00000 -0.00001 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 -0.00001 0.00000 -0.00001 0.00075 D123 -0.00871 0.00000 -0.00001 0.00000 -0.00001 -0.00872 D124 -3.13976 0.00000 -0.00001 0.00000 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-9.237007D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.927259 6.676617 2 9 0 -2.008220 10.811964 2.835795 3 9 0 2.410632 9.471185 -0.001279 4 8 0 1.072975 8.393585 4.469784 5 7 0 1.117561 11.168662 5.085052 6 7 0 2.150449 10.905448 5.917315 7 7 0 2.702083 12.547906 4.464183 8 7 0 -0.511185 7.358218 6.486003 9 7 0 3.789604 4.282757 11.979355 10 6 0 3.071519 11.757071 5.506383 11 6 0 1.466684 12.143156 4.227422 12 6 0 -0.104993 10.395911 5.144846 13 6 0 -0.064652 9.168952 4.192746 14 6 0 -1.365123 8.318998 4.371654 15 6 0 -1.373247 7.103716 3.433130 16 6 0 -1.499125 7.858969 5.799890 17 6 0 -2.209185 7.235614 8.040153 18 6 0 -0.890798 7.007282 7.765121 19 6 0 2.997894 4.745112 11.268984 20 6 0 0.109870 6.429479 8.681375 21 6 0 -0.108317 6.399044 10.064156 22 6 0 0.832869 5.844366 10.916442 23 6 0 2.017661 5.316991 10.389951 24 6 0 2.251531 5.349771 9.010914 25 6 0 1.300907 5.903270 8.167525 26 6 0 0.061707 9.652646 2.750728 27 6 0 1.187189 9.326280 1.996226 28 6 0 1.312086 9.800856 0.700734 29 6 0 0.351359 10.601332 0.105446 30 6 0 -0.777137 10.933124 0.846803 31 6 0 -0.900393 10.457877 2.141108 32 1 0 4.041861 11.814068 5.978989 33 1 0 0.798884 12.522192 3.467281 34 1 0 0.906312 7.948049 5.319921 35 1 0 -2.219946 8.956329 4.135333 36 1 0 -2.757668 7.021935 8.945369 37 1 0 -1.011562 6.826206 10.485615 38 1 0 0.658274 5.826259 11.986001 39 1 0 3.170409 4.941427 8.606026 40 1 0 1.475861 5.925032 7.098395 41 1 0 1.960860 8.706601 2.429079 42 1 0 0.483664 10.955174 -0.909704 43 1 0 -1.560765 11.556276 0.432864 44 1 0 -0.945940 11.045310 4.899816 45 1 0 -0.211067 10.061049 6.177041 46 1 0 -0.493672 6.482376 3.614214 47 1 0 -2.269506 6.501840 3.599620 48 1 0 -1.364701 7.426081 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727875 5.419680 0.000000 4 O 4.649585 4.244082 4.789672 0.000000 5 N 5.471324 3.867414 5.515815 2.842815 0.000000 6 N 5.991648 5.176778 6.095453 3.092855 1.352332 7 N 7.660136 5.277508 5.430608 4.462332 2.190548 8 N 2.553211 5.243424 7.422026 2.765264 4.374353 9 N 9.348976 12.643180 13.128478 8.981795 10.103807 10 C 7.267302 5.816271 5.999699 4.047439 2.083674 11 C 6.607567 3.972865 5.090419 3.777967 1.344267 12 C 4.096386 3.021107 5.802248 2.419221 1.447535 13 C 4.035574 2.884139 4.879367 1.404328 2.488509 14 C 2.848835 2.997885 5.891214 2.441212 3.846199 15 C 3.717742 3.809344 5.631857 2.953373 5.045469 16 C 1.733372 4.214880 7.179066 2.944603 4.279264 17 C 1.718069 6.317911 9.539660 4.986081 5.938748 18 C 2.539664 6.326333 8.791315 4.078907 5.341662 19 C 8.191771 11.531978 12.235173 7.952721 9.112555 20 C 3.986148 7.606791 9.483352 4.745817 6.033973 21 C 4.704412 8.679441 10.821097 6.055629 7.003108 22 C 6.078718 9.901801 11.612053 6.936538 7.901537 23 C 6.760750 10.171908 11.197741 6.738415 7.949477 24 C 6.292544 9.279716 9.911155 5.592465 7.110399 25 C 4.975524 7.966990 8.982809 4.463956 6.104065 26 C 5.264977 2.373995 3.622695 2.358612 2.976945 27 C 6.429322 3.622536 2.346878 2.646027 3.597230 28 C 7.599616 4.074954 1.344734 4.030301 4.596844 29 C 7.843137 3.614801 2.351431 4.943918 5.070049 30 C 6.923252 2.342293 3.608099 4.795640 4.648453 31 C 5.599403 1.354713 4.065251 3.684863 3.639253 32 H 8.067303 6.891107 6.626734 4.774065 3.125253 33 H 6.766877 3.347161 4.892574 4.257410 2.133256 34 H 4.128517 4.781985 5.735686 0.974172 3.236069 35 H 2.848599 2.275304 6.230480 3.357360 4.115256 36 H 2.454011 7.228616 10.618506 6.048645 6.864022 37 H 4.432421 8.683279 11.343820 6.556843 7.249564 38 H 6.777506 10.756101 12.651131 7.953405 8.739297 39 H 7.115040 9.725069 9.756109 5.781447 7.442440 40 H 4.914910 7.361432 7.990893 3.628452 5.628284 41 H 6.571786 4.511271 2.587184 2.247398 3.718480 42 H 8.877320 4.500974 2.596279 5.987313 6.031957 43 H 7.362413 2.555053 4.506449 5.765061 5.382056 44 H 4.131485 2.333039 6.145338 3.360445 2.075467 45 H 3.541334 3.867500 6.737423 2.709967 2.045605 46 H 4.208559 4.652431 5.517223 2.615167 5.169208 47 H 3.467417 4.385073 6.609628 3.938027 5.954658 48 H 4.613148 3.475264 4.914428 3.347498 5.237778 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471079 6.430063 0.000000 9 N 9.126620 11.223778 7.624445 0.000000 10 C 1.320036 1.359442 5.757199 9.913647 0.000000 11 C 2.203451 1.321396 5.648787 11.281591 2.088133 12 C 2.437900 3.601952 3.345337 9.962382 3.474722 13 C 3.300943 4.375594 2.955872 9.968023 4.273121 14 C 4.630124 5.868083 2.474426 10.036911 5.726409 15 C 5.748110 6.878269 3.182445 10.375491 6.760772 16 C 4.755440 6.435867 1.302892 8.885142 6.014327 17 C 6.081162 8.070227 2.305129 7.760293 7.399284 18 C 5.278188 7.382648 1.379639 6.862141 6.585009 19 C 8.204161 10.357432 6.482195 1.159830 9.076373 20 C 5.642543 7.870160 2.463315 5.387536 6.872785 21 C 6.527327 8.778756 3.726325 4.831195 7.719657 22 C 7.234766 9.490155 4.871038 3.508660 8.321080 23 C 7.159117 9.373862 5.079614 2.595309 8.150735 24 C 6.359727 8.525779 4.247545 3.509392 7.348987 25 C 5.550401 7.734935 2.868461 4.832156 6.669612 26 C 3.994951 4.276686 4.420960 11.309310 4.591428 27 C 4.335502 4.331811 5.188048 11.483578 4.666974 28 C 5.397748 4.862296 6.539124 12.798235 5.478745 29 C 6.091554 5.321056 7.209250 13.882926 6.156714 30 C 5.855050 5.272374 6.682160 13.748317 6.099404 31 C 4.875213 4.768934 5.351400 12.526743 5.365545 32 H 2.099246 2.151316 6.390767 9.632688 1.080819 33 H 3.231603 2.148637 6.123365 12.218352 3.147732 34 H 3.263582 5.011563 1.927938 8.129933 4.385378 35 H 5.106357 6.101961 3.316546 10.930950 6.141949 36 H 6.952726 8.968069 3.347873 7.718480 8.259998 37 H 6.892597 9.098717 4.065748 5.634855 8.110347 38 H 8.053179 10.292494 5.827907 3.491085 9.109541 39 H 6.621105 8.673680 4.887690 3.492363 7.488029 40 H 5.162805 7.232230 2.525351 5.645728 6.252464 41 H 4.127791 4.409839 4.938399 10.682813 4.473113 42 H 7.027719 6.028005 8.283979 14.885504 6.964640 43 H 6.654013 5.950356 7.440820 14.657830 6.873061 44 H 3.262283 3.969338 4.037283 10.875540 4.124864 45 H 2.521354 4.195805 2.736937 9.113774 3.755215 46 H 5.644397 6.908397 3.002428 9.651962 6.641784 47 H 6.655785 7.875219 3.486586 10.576252 7.731736 48 H 6.075152 6.861192 4.184986 11.331898 6.939181 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345457 1.553561 0.000000 14 C 4.760685 2.549378 1.563860 0.000000 15 C 5.838841 3.921350 2.560203 1.535514 0.000000 16 C 5.442695 2.967956 2.521245 1.506466 2.487530 17 C 7.220312 4.774715 4.810339 3.917148 4.684107 18 C 6.667101 4.355013 4.256430 3.668951 4.359840 19 C 10.327597 8.891822 8.889470 8.909643 9.277418 20 C 7.370532 5.318438 5.261460 4.931489 5.495299 21 C 8.339240 6.338342 6.492130 6.137619 6.787277 22 C 9.209748 7.409957 7.554237 7.334114 7.902713 23 C 9.212864 7.603435 7.588081 7.528292 7.942796 24 C 8.345530 6.779618 6.570053 6.589328 6.879464 25 C 7.381604 5.594369 5.322433 5.229923 5.568363 26 C 3.218264 2.512376 1.526219 2.538083 3.003632 27 C 3.604322 3.567584 2.533092 3.629266 3.682433 28 C 4.236483 4.702375 3.806423 4.779017 4.685249 29 C 4.540028 5.064189 4.350954 5.133799 5.126506 30 C 4.234087 4.383326 3.849061 4.427636 4.659270 31 C 3.577139 3.107884 2.563008 3.125078 3.625369 32 H 3.131745 4.461319 5.201034 6.635852 7.615262 33 H 1.080481 2.855221 3.537826 4.813280 5.837739 34 H 4.371098 2.654321 1.924551 2.489223 3.077217 35 H 4.873970 2.750371 2.166518 1.092136 2.154568 36 H 8.144390 5.732746 5.869365 4.953830 5.684021 37 H 8.577683 6.487563 6.781246 6.303487 7.067204 38 H 10.037543 8.262306 8.510643 8.263544 8.883163 39 H 8.598823 7.242888 6.914812 7.064627 7.216590 40 H 6.848915 5.128763 4.619415 4.608403 4.789664 41 H 3.910007 3.807481 2.725250 3.871176 3.833226 42 H 5.363552 6.108754 5.433805 6.185482 6.094428 43 H 4.889636 5.066408 4.698338 5.102187 5.372341 44 H 2.734618 1.090390 2.190282 2.808461 4.227283 45 H 3.309235 1.090326 2.180527 2.761523 4.198277 46 H 6.021914 4.220150 2.781447 2.169405 1.092019 47 H 6.795417 4.715573 3.510936 2.171636 1.092362 48 H 5.800461 4.242460 2.824762 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431365 0.000000 18 C 2.226559 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596562 2.537525 1.474691 4.227706 0.000000 21 C 4.716958 3.034812 2.503556 3.719629 1.400220 22 C 5.972933 4.411655 3.775476 2.453565 2.420870 23 C 6.316494 5.202777 4.266843 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720234 1.399825 26 C 3.866634 6.243157 5.748857 10.259911 6.750089 27 C 4.882329 7.241222 6.555603 10.499990 7.365004 28 C 6.138014 8.535039 7.909634 11.835979 8.746550 29 C 6.585707 8.991330 8.551653 12.881150 9.539876 30 C 5.874075 8.213807 7.955393 12.695046 9.080205 31 C 4.527635 6.847967 6.598198 11.452093 7.747497 32 H 6.810096 8.017869 7.115236 8.890672 7.194251 33 H 5.698031 7.609701 7.193100 11.233218 8.048768 34 H 2.454471 4.196850 3.177050 7.072826 3.773559 35 H 2.120031 4.267153 4.329062 9.790259 5.699080 36 H 3.489785 1.079773 2.208711 6.611323 2.939977 37 H 4.822897 2.753579 2.729186 4.584796 2.161083 38 H 6.859610 5.077235 4.648684 2.675222 3.403700 39 H 6.179887 5.875674 4.633388 2.675751 3.403951 40 H 3.778461 4.022947 2.686422 4.593757 2.150866 41 H 4.904319 7.144035 6.284344 9.742317 6.906711 42 H 7.650921 10.059151 9.629517 13.899880 10.611806 43 H 6.517579 8.772651 8.654721 13.586567 9.854592 44 H 3.356920 5.096203 4.951634 9.788392 6.059770 45 H 2.578854 3.930235 3.508493 8.030224 4.423006 46 H 2.771844 4.806172 4.202769 8.590961 5.103252 47 H 2.697494 4.501155 4.416753 9.468407 5.611675 48 H 3.440341 5.716543 5.412656 10.250090 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006314 9.043040 8.998966 7.905694 6.703367 27 C 8.679778 9.582250 9.339096 8.133345 7.057964 28 C 10.062979 10.965589 10.699711 9.473849 8.422842 29 C 10.818800 11.821092 11.682117 10.511751 9.379261 30 C 10.293921 11.396719 11.420312 10.344050 9.121988 31 C 8.937349 10.064550 10.148259 9.122588 7.868155 32 H 7.952048 8.385310 8.109623 7.361046 6.873140 33 H 9.046255 10.004225 10.065968 9.180724 8.133539 34 H 5.092804 5.979291 5.819172 4.709999 3.527843 35 H 6.793352 8.061478 8.385842 7.534764 6.162479 36 H 2.942573 4.261895 5.272325 5.281336 4.281178 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240189 9.027740 8.652639 7.394143 6.420589 42 H 11.896822 12.887980 12.721024 11.531026 10.420447 43 H 11.021272 12.176239 12.283216 11.253322 9.998531 44 H 6.997129 8.149464 8.469838 7.717779 6.493598 45 H 5.341395 6.429007 6.724725 6.024232 4.851311 46 H 6.461981 7.449114 7.319531 6.159814 4.928338 47 H 6.817003 7.974514 8.117405 7.144869 5.828541 48 H 7.844300 8.946462 8.938412 7.825011 6.542899 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561928 5.495511 6.274127 7.041949 7.094937 33 H 3.048143 3.539581 3.914438 3.897681 3.446140 34 H 3.196836 3.609067 4.993439 5.876958 5.635021 35 H 2.758247 4.039951 4.998494 5.055456 4.099249 36 H 7.296787 8.316399 9.605171 10.031071 9.209055 37 H 8.304767 9.118914 10.487696 11.129108 10.479906 38 H 10.014360 10.598373 11.982576 12.807931 12.337836 39 H 8.132905 8.176158 9.463671 10.594406 10.568306 40 H 5.898911 6.138725 7.481905 8.487262 8.321021 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908118 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377355 2.162253 1.083392 44 H 2.751990 3.992009 4.927437 4.986591 4.058078 45 H 3.461332 4.469252 5.690134 6.121478 5.430689 46 H 3.332366 3.678447 4.770895 5.476434 5.248626 47 H 4.010331 4.743108 5.666996 5.990327 5.425997 48 H 2.668836 3.205868 3.956868 4.271319 3.876160 31 32 33 34 35 31 C 0.000000 32 H 6.402692 0.000000 33 H 2.984573 4.162574 0.000000 34 H 4.434893 5.021170 4.936254 0.000000 35 H 2.823614 7.125726 4.719640 3.491900 0.000000 36 H 7.845581 8.831623 8.538814 5.237014 5.212243 37 H 9.101219 8.409848 9.218405 5.623270 6.806151 38 H 10.991053 9.131633 10.836230 7.000010 8.928296 39 H 9.423260 7.409046 9.460383 4.996439 8.072327 40 H 7.125164 6.520596 7.560807 2.753171 5.623832 41 H 3.366996 5.156431 4.121503 3.169297 4.522478 42 H 3.386794 7.800805 4.659711 6.930344 6.062779 43 H 2.135572 7.887673 3.963410 6.556607 4.571927 44 H 2.820926 5.160791 2.697730 3.633229 2.563468 45 H 4.113563 4.604313 3.797371 2.539283 3.069947 46 H 4.259116 7.388516 6.178322 2.649073 3.061377 47 H 4.433052 8.585716 6.758489 3.890601 2.512759 48 H 3.077188 7.833868 5.640299 3.743939 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726916 2.457520 0.000000 39 H 6.291722 4.957230 4.303252 0.000000 40 H 4.747344 4.297982 4.956500 2.472231 0.000000 41 H 8.219772 8.790845 10.066174 7.334455 5.456635 42 H 11.095003 12.212181 13.879318 11.572937 9.508756 43 H 9.718826 11.123533 13.085572 11.529997 9.239118 44 H 5.986352 7.000450 8.945726 8.242434 6.075863 45 H 4.835808 5.446908 7.241078 6.598854 4.560839 46 H 5.817045 6.899462 8.476101 6.381082 4.040942 47 H 5.393128 7.007464 8.908405 7.555903 5.157704 48 H 6.714357 8.125945 9.936997 8.086126 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474773 5.983512 4.537924 0.000000 45 H 4.538614 7.176633 6.087114 1.772036 0.000000 46 H 3.518018 6.436377 6.083102 4.762109 4.410764 47 H 4.911938 6.909858 6.006495 4.907694 4.852652 48 H 3.563797 5.172616 4.574443 4.424440 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729769 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 3126.4897307729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472751475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000090 0.000018 -0.000005 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3277 3014. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 0.000001699 0.000001050 2 9 0.000000564 0.000001903 0.000001151 3 9 -0.000001248 -0.000000466 -0.000000786 4 8 -0.000000187 -0.000000423 -0.000000367 5 7 0.000001885 -0.000000074 -0.000000233 6 7 0.000001780 -0.000001243 -0.000000205 7 7 0.000001996 -0.000001313 -0.000000420 8 7 -0.000000897 0.000000313 -0.000000285 9 7 0.000000036 -0.000003159 -0.000001864 10 6 0.000002066 -0.000002012 -0.000000331 11 6 0.000001260 -0.000000571 -0.000000081 12 6 0.000000505 0.000000225 0.000000657 13 6 -0.000000241 0.000000612 -0.000000083 14 6 -0.000000595 0.000001312 0.000000865 15 6 -0.000001655 0.000001530 0.000000374 16 6 -0.000000292 0.000001366 0.000000234 17 6 -0.000000159 0.000000953 0.000001057 18 6 0.000000062 0.000000760 0.000000763 19 6 -0.000000464 -0.000002446 -0.000001804 20 6 -0.000000001 -0.000000334 -0.000000165 21 6 0.000000218 -0.000000421 -0.000000098 22 6 0.000000703 -0.000001091 -0.000000464 23 6 0.000000036 -0.000001837 -0.000000922 24 6 -0.000000515 -0.000001794 -0.000001152 25 6 -0.000000546 -0.000000908 -0.000000946 26 6 -0.000000291 0.000000580 0.000000447 27 6 -0.000000700 0.000000032 -0.000000415 28 6 -0.000001362 0.000000053 0.000000210 29 6 -0.000000671 0.000000809 0.000000102 30 6 -0.000000279 0.000001426 0.000000762 31 6 -0.000000377 0.000001309 0.000000761 32 1 0.000002263 -0.000002306 -0.000000865 33 1 0.000001782 -0.000000004 0.000000511 34 1 -0.000000292 -0.000000469 -0.000000172 35 1 -0.000000211 0.000001663 0.000001167 36 1 0.000000459 0.000001298 0.000001004 37 1 0.000000966 0.000000009 0.000000231 38 1 0.000000817 -0.000001164 -0.000000563 39 1 -0.000001032 -0.000002212 -0.000001678 40 1 -0.000001020 -0.000001010 -0.000000836 41 1 -0.000001018 -0.000000562 -0.000000585 42 1 -0.000000987 0.000000876 0.000000359 43 1 -0.000000074 0.000001924 0.000001162 44 1 0.000001492 0.000000736 0.000000962 45 1 0.000001277 0.000000413 0.000000397 46 1 -0.000001910 0.000000676 -0.000000028 47 1 -0.000001952 0.000001906 0.000000656 48 1 -0.000001857 0.000001436 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000541 RMS 0.000000122 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= -9.50D-10 DEPred=-9.24D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.82D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00139 0.00310 0.00391 0.00524 Eigenvalues --- 0.00725 0.00914 0.01071 0.01214 0.01522 Eigenvalues --- 0.01720 0.01852 0.01887 0.01980 0.02042 Eigenvalues --- 0.02068 0.02124 0.02159 0.02173 0.02199 Eigenvalues --- 0.02208 0.02225 0.02243 0.02252 0.02286 Eigenvalues --- 0.02321 0.02345 0.02380 0.02416 0.02539 Eigenvalues --- 0.02677 0.03443 0.03687 0.04455 0.04596 Eigenvalues --- 0.04847 0.05165 0.05259 0.05507 0.05595 Eigenvalues --- 0.05752 0.05967 0.06320 0.06696 0.07826 Eigenvalues --- 0.07870 0.08096 0.08618 0.08992 0.11670 Eigenvalues --- 0.14012 0.14324 0.14836 0.14889 0.15439 Eigenvalues --- 0.15695 0.15777 0.15897 0.15950 0.15975 Eigenvalues --- 0.16008 0.16038 0.16158 0.16858 0.17813 Eigenvalues --- 0.19402 0.20139 0.20660 0.21222 0.21924 Eigenvalues --- 0.21995 0.22183 0.22759 0.22924 0.23481 Eigenvalues --- 0.23870 0.24028 0.24153 0.24570 0.25035 Eigenvalues --- 0.25165 0.25500 0.25857 0.26466 0.27876 Eigenvalues --- 0.28214 0.29222 0.30467 0.30669 0.31553 Eigenvalues --- 0.32556 0.33465 0.33891 0.34452 0.34527 Eigenvalues --- 0.34642 0.34887 0.35081 0.35288 0.35396 Eigenvalues --- 0.35504 0.35520 0.35566 0.35601 0.35625 Eigenvalues --- 0.35744 0.36033 0.36269 0.36802 0.37294 Eigenvalues --- 0.38612 0.39876 0.40478 0.41695 0.42033 Eigenvalues --- 0.42936 0.43529 0.44416 0.45088 0.45928 Eigenvalues --- 0.46213 0.46763 0.47148 0.47643 0.48141 Eigenvalues --- 0.48568 0.49161 0.50347 0.52150 0.53344 Eigenvalues --- 0.53473 0.54793 0.55129 0.56217 0.59780 Eigenvalues --- 0.63476 0.68134 1.27156 Eigenvalue 1 is 4.17D-05 Eigenvector: D54 D43 D42 D55 D57 1 0.22465 -0.20500 -0.20459 0.20289 0.20074 D56 D60 D58 D59 D61 1 0.19935 0.19098 0.17898 0.17544 0.16922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-8.54588347D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.82030 0.06157 0.01684 -0.00083 0.10211 Iteration 1 RMS(Cart)= 0.00040777 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 -0.00006 -0.00006 3.27554 R2 3.24668 0.00000 0.00000 0.00005 0.00005 3.24673 R3 2.56004 0.00000 0.00000 -0.00001 -0.00001 2.56003 R4 2.54118 0.00000 0.00000 0.00003 0.00003 2.54121 R5 2.65380 0.00000 0.00000 0.00001 0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00006 0.00006 1.84098 R7 2.55554 0.00000 0.00000 0.00003 0.00003 2.55556 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73544 0.00000 0.00000 0.00006 0.00006 2.73550 R10 2.49451 0.00000 0.00000 0.00001 0.00001 2.49452 R11 2.56897 0.00000 0.00000 0.00002 0.00002 2.56899 R12 2.49708 0.00000 0.00000 -0.00002 -0.00002 2.49706 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60714 0.00000 0.00000 0.00002 0.00002 2.60716 R15 2.19176 0.00000 0.00000 0.00001 0.00001 2.19177 R16 2.04245 0.00000 0.00000 0.00001 0.00001 2.04246 R17 2.04181 0.00000 0.00000 -0.00006 -0.00006 2.04175 R18 2.93580 0.00000 0.00000 0.00003 0.00004 2.93584 R19 2.06054 0.00000 0.00000 -0.00004 -0.00004 2.06049 R20 2.06042 0.00000 0.00000 -0.00001 -0.00001 2.06040 R21 2.95527 0.00000 0.00000 -0.00010 -0.00010 2.95517 R22 2.88414 0.00000 0.00000 0.00015 0.00015 2.88429 R23 2.90170 0.00000 0.00000 0.00002 0.00002 2.90172 R24 2.84681 0.00000 0.00000 -0.00002 -0.00002 2.84679 R25 2.06384 0.00000 0.00000 -0.00003 -0.00003 2.06381 R26 2.06362 0.00000 0.00000 0.00003 0.00003 2.06365 R27 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06425 R28 2.06411 0.00000 0.00000 -0.00002 -0.00002 2.06409 R29 2.58134 0.00000 0.00000 0.00005 0.00005 2.58139 R30 2.04047 0.00000 0.00000 0.00001 0.00001 2.04048 R31 2.78676 0.00000 0.00000 0.00004 0.00004 2.78680 R32 2.71266 0.00000 0.00000 -0.00003 -0.00003 2.71263 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 -0.00001 -0.00001 2.64528 R35 2.61841 0.00000 0.00000 0.00004 0.00004 2.61844 R36 2.04924 0.00000 0.00000 -0.00004 -0.00004 2.04920 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 -0.00001 -0.00001 2.04820 R39 2.64394 0.00000 0.00000 0.00003 0.00003 2.64397 R40 2.61940 0.00000 0.00000 0.00004 0.00004 2.61945 R41 2.04843 0.00000 0.00000 -0.00001 0.00000 2.04842 R42 2.04765 0.00000 0.00000 -0.00003 -0.00003 2.04762 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00007 0.00007 2.63599 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61720 0.00000 0.00000 -0.00001 -0.00001 2.61719 R48 2.62747 0.00000 0.00000 0.00004 0.00004 2.62750 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61594 0.00000 0.00000 -0.00003 -0.00003 2.61591 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00005 0.00005 1.56333 A2 1.86093 0.00000 0.00000 0.00007 0.00007 1.86100 A3 1.91279 0.00000 0.00000 0.00005 0.00005 1.91284 A4 2.11268 0.00000 0.00000 0.00001 0.00001 2.11268 A5 2.25582 0.00000 0.00000 -0.00005 -0.00005 2.25577 A6 1.78829 0.00000 0.00000 -0.00004 -0.00004 1.78825 A7 1.78569 0.00000 0.00000 0.00003 0.00003 1.78572 A8 1.95774 0.00000 0.00000 0.00005 0.00005 1.95780 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 -0.00002 -0.00002 2.12271 A11 2.15140 0.00000 0.00000 0.00003 0.00003 2.15142 A12 1.92895 0.00000 0.00000 -0.00004 -0.00004 1.92891 A13 2.14436 0.00000 0.00000 0.00006 0.00006 2.14442 A14 2.20985 0.00000 0.00000 -0.00003 -0.00002 2.20982 A15 1.95451 0.00000 0.00000 -0.00010 -0.00010 1.95441 A16 1.90091 0.00000 0.00000 0.00014 0.00015 1.90105 A17 1.86004 0.00000 0.00000 -0.00005 -0.00005 1.85999 A18 1.93122 0.00000 0.00000 -0.00004 -0.00004 1.93118 A19 1.91787 0.00000 0.00000 0.00012 0.00012 1.91799 A20 1.89718 0.00000 0.00000 -0.00007 -0.00007 1.89710 A21 1.91367 0.00000 0.00000 -0.00008 -0.00008 1.91358 A22 1.92944 0.00000 0.00000 -0.00006 -0.00006 1.92937 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86953 A24 1.91509 0.00000 0.00000 -0.00002 -0.00003 1.91507 A25 1.90805 0.00000 0.00000 0.00011 0.00011 1.90816 A26 1.92750 0.00000 0.00000 0.00006 0.00006 1.92755 A27 1.94403 0.00000 0.00000 0.00004 0.00004 1.94406 A28 1.92666 0.00000 0.00000 -0.00008 -0.00008 1.92658 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91486 0.00000 0.00000 0.00003 0.00003 1.91489 A31 1.90230 0.00000 0.00000 0.00006 0.00006 1.90236 A32 1.88991 0.00000 0.00000 -0.00006 -0.00006 1.88985 A33 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A34 1.92545 0.00000 0.00000 0.00003 0.00003 1.92547 A35 1.92874 0.00000 0.00000 -0.00002 -0.00002 1.92871 A36 1.89873 0.00000 0.00000 0.00002 0.00002 1.89874 A37 1.89658 0.00000 0.00000 -0.00005 -0.00005 1.89653 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 -0.00004 -0.00004 1.98471 A40 2.14617 0.00000 0.00000 0.00010 0.00010 2.14627 A41 2.15218 0.00000 0.00000 -0.00006 -0.00006 2.15211 A42 1.92596 0.00000 0.00000 -0.00005 -0.00005 1.92590 A43 2.10983 0.00000 0.00000 0.00011 0.00011 2.10994 A44 2.24718 0.00000 0.00000 -0.00005 -0.00005 2.24713 A45 1.99294 0.00000 0.00000 -0.00002 -0.00002 1.99292 A46 2.08175 0.00000 0.00000 0.00006 0.00006 2.08180 A47 2.20845 0.00000 0.00000 -0.00004 -0.00004 2.20841 A48 2.11339 0.00000 0.00000 -0.00004 -0.00004 2.11335 A49 2.09043 0.00000 0.00000 0.00005 0.00005 2.09048 A50 2.07936 0.00000 0.00000 -0.00001 -0.00001 2.07935 A51 2.10633 0.00000 0.00000 0.00002 0.00002 2.10635 A52 2.10022 0.00000 0.00000 -0.00004 -0.00004 2.10019 A53 2.07649 0.00000 0.00000 0.00001 0.00001 2.07650 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08800 A55 2.09931 0.00000 0.00000 0.00002 0.00002 2.09933 A56 2.09584 0.00000 0.00000 -0.00002 -0.00002 2.09582 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00004 0.00004 2.09301 A59 2.09836 0.00000 0.00000 -0.00004 -0.00004 2.09832 A60 2.08798 0.00000 0.00000 0.00004 0.00004 2.08802 A61 2.09559 0.00000 0.00000 -0.00003 -0.00003 2.09556 A62 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A63 2.10630 0.00000 0.00000 -0.00002 -0.00002 2.10628 A64 2.08520 0.00000 0.00000 -0.00001 -0.00001 2.08519 A65 2.09166 0.00000 0.00000 0.00003 0.00003 2.09169 A66 2.09917 0.00000 0.00000 -0.00009 -0.00009 2.09908 A67 2.13978 0.00000 0.00000 0.00013 0.00013 2.13992 A68 2.04381 0.00000 0.00000 -0.00004 -0.00004 2.04377 A69 2.09305 0.00000 0.00000 0.00003 0.00003 2.09308 A70 2.08878 0.00000 0.00000 -0.00003 -0.00003 2.08874 A71 2.10135 0.00000 0.00000 0.00001 0.00001 2.10136 A72 2.06901 0.00000 0.00000 -0.00001 -0.00001 2.06900 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00001 0.00001 2.13817 A75 2.06208 0.00000 0.00000 -0.00003 -0.00002 2.06206 A76 2.10240 0.00000 0.00000 0.00001 0.00001 2.10241 A77 2.11871 0.00000 0.00000 0.00001 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0.95119 0.00000 -0.00001 -0.00019 -0.00020 0.95099 D31 3.07345 0.00000 -0.00001 -0.00034 -0.00035 3.07310 D32 -1.09345 0.00000 -0.00001 -0.00022 -0.00022 -1.09368 D33 3.07556 0.00000 -0.00001 -0.00010 -0.00011 3.07545 D34 -1.08537 0.00000 -0.00001 -0.00025 -0.00026 -1.08563 D35 1.03091 0.00000 -0.00001 -0.00013 -0.00013 1.03078 D36 -1.11244 0.00000 -0.00001 -0.00015 -0.00016 -1.11260 D37 1.00981 0.00000 -0.00001 -0.00029 -0.00030 1.00951 D38 3.12610 0.00000 -0.00001 -0.00017 -0.00018 3.12592 D39 -1.04169 0.00000 0.00000 0.00035 0.00035 -1.04135 D40 1.09008 0.00000 0.00000 0.00035 0.00035 1.09043 D41 -3.13000 0.00000 0.00000 0.00024 0.00024 -3.12976 D42 3.12872 0.00000 -0.00001 0.00051 0.00051 3.12922 D43 -1.02269 0.00000 -0.00001 0.00051 0.00051 -1.02218 D44 1.04041 0.00000 -0.00001 0.00040 0.00040 1.04081 D45 1.02418 0.00000 0.00000 0.00035 0.00035 1.02452 D46 -3.12723 0.00000 0.00000 0.00035 0.00035 -3.12688 D47 -1.06413 0.00000 0.00000 0.00024 0.00024 -1.06389 D48 -0.02907 0.00000 0.00000 0.00003 0.00003 -0.02904 D49 -3.13861 0.00000 0.00000 -0.00005 -0.00006 -3.13867 D50 2.04323 0.00000 0.00000 0.00000 0.00000 2.04323 D51 -1.06631 0.00000 0.00000 -0.00009 -0.00009 -1.06640 D52 -2.13121 0.00000 0.00000 0.00008 0.00007 -2.13113 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04242 D54 1.00677 0.00000 0.00000 -0.00052 -0.00053 1.00624 D55 3.10332 0.00000 0.00000 -0.00047 -0.00047 3.10285 D56 -1.08922 0.00000 0.00000 -0.00046 -0.00047 -1.08968 D57 -1.13181 0.00000 0.00000 -0.00047 -0.00047 -1.13227 D58 0.96474 0.00000 0.00000 -0.00041 -0.00041 0.96433 D59 3.05539 0.00000 0.00000 -0.00040 -0.00041 3.05498 D60 3.08473 0.00000 0.00000 -0.00044 -0.00045 3.08428 D61 -1.10191 0.00000 0.00000 -0.00039 -0.00039 -1.10230 D62 0.98874 0.00000 0.00000 -0.00038 -0.00038 0.98836 D63 2.36960 0.00000 0.00001 -0.00011 -0.00010 2.36950 D64 -0.78747 0.00000 0.00000 -0.00037 -0.00037 -0.78784 D65 -1.76473 0.00000 0.00001 -0.00010 -0.00009 -1.76482 D66 1.36138 0.00000 0.00000 -0.00036 -0.00036 1.36102 D67 0.30957 0.00000 0.00001 -0.00004 -0.00004 0.30953 D68 -2.84750 0.00000 0.00000 -0.00031 -0.00031 -2.84781 D69 -0.01466 0.00000 0.00000 -0.00027 -0.00027 -0.01492 D70 3.13768 0.00000 0.00000 -0.00006 -0.00006 3.13762 D71 3.10436 0.00000 0.00000 -0.00023 -0.00023 3.10413 D72 -0.02649 0.00000 0.00000 -0.00003 -0.00003 -0.02652 D73 2.83205 0.00000 -0.00001 0.00023 0.00022 2.83227 D74 -0.30738 0.00000 -0.00001 0.00011 0.00011 -0.30727 D75 -0.32078 0.00000 -0.00001 0.00002 0.00000 -0.32077 D76 2.82298 0.00000 -0.00001 -0.00010 -0.00011 2.82287 D77 3.13245 0.00000 0.00000 -0.00001 -0.00001 3.13244 D78 -0.02777 0.00000 0.00000 -0.00004 -0.00004 -0.02781 D79 -0.01129 0.00000 0.00000 0.00010 0.00010 -0.01119 D80 3.11168 0.00000 0.00000 0.00007 0.00007 3.11175 D81 -3.13610 0.00000 0.00000 0.00025 0.00025 -3.13585 D82 -0.00092 0.00000 0.00000 -0.00004 -0.00004 -0.00097 D83 0.00762 0.00000 0.00000 0.00014 0.00014 0.00776 D84 -3.14039 0.00000 0.00000 -0.00016 -0.00015 -3.14055 D85 0.00728 0.00000 0.00000 -0.00027 -0.00027 0.00701 D86 3.13918 0.00000 0.00000 0.00004 0.00004 3.13923 D87 -3.11594 0.00000 0.00000 -0.00024 -0.00024 -3.11618 D88 0.01597 0.00000 0.00000 0.00007 0.00007 0.01604 D89 3.13809 0.00000 0.00000 0.00025 0.00025 3.13833 D90 0.00048 0.00000 0.00000 0.00020 0.00020 0.00068 D91 0.00616 0.00000 0.00000 -0.00006 -0.00006 0.00610 D92 -3.13144 0.00000 0.00000 -0.00011 -0.00011 -3.13155 D93 3.14149 0.00000 0.00000 -0.00001 -0.00002 3.14147 D94 0.00301 0.00000 0.00000 -0.00016 -0.00016 0.00285 D95 -0.00410 0.00000 0.00000 0.00003 0.00003 -0.00407 D96 3.14061 0.00000 0.00000 -0.00011 -0.00011 3.14049 D97 -0.00002 0.00000 0.00000 -0.00020 -0.00020 -0.00022 D98 -3.13516 0.00000 0.00000 0.00009 0.00009 -3.13507 D99 3.13846 0.00000 0.00000 -0.00006 -0.00006 3.13840 D100 0.00331 0.00000 0.00000 0.00023 0.00023 0.00355 D101 -3.10955 0.00000 0.00000 -0.00013 -0.00013 -3.10968 D102 0.02705 0.00000 0.00000 -0.00014 -0.00014 0.02691 D103 0.00171 0.00000 0.00000 -0.00004 -0.00004 0.00167 D104 3.13831 0.00000 0.00000 -0.00005 -0.00005 3.13826 D105 -0.02230 0.00000 0.00000 0.00038 0.00038 -0.02192 D106 3.10857 0.00000 0.00000 0.00009 0.00009 3.10865 D107 -3.13280 0.00000 0.00000 0.00029 0.00029 -3.13251 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00006 0.00006 3.13931 D110 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00035 D111 0.00268 0.00000 0.00000 0.00007 0.00007 0.00275 D112 -3.13694 0.00000 0.00000 0.00003 0.00003 -3.13690 D113 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14046 D114 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D115 -0.00086 0.00000 0.00000 0.00004 0.00005 -0.00081 D116 3.14014 0.00000 0.00000 0.00002 0.00002 3.14016 D117 0.00067 0.00000 0.00000 -0.00008 -0.00008 0.00059 D118 3.14117 0.00000 0.00000 -0.00002 -0.00003 3.14114 D119 -3.14032 0.00000 0.00000 -0.00006 -0.00006 -3.14038 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 -0.00022 -0.00022 3.13158 D122 0.00075 0.00000 0.00000 0.00006 0.00006 0.00081 D123 -0.00872 0.00000 0.00000 -0.00028 -0.00028 -0.00900 D124 -3.13977 0.00000 0.00000 0.00001 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002106 0.000006 NO RMS Displacement 0.000408 0.000004 NO Predicted change in Energy=-5.102029D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992768 7.927448 6.676571 2 9 0 -2.008364 10.812434 2.835578 3 9 0 2.410418 9.471447 -0.001535 4 8 0 1.072883 8.393616 4.469411 5 7 0 1.117576 11.168260 5.085398 6 7 0 2.150363 10.904717 5.917707 7 7 0 2.702353 12.547269 4.464796 8 7 0 -0.511170 7.358363 6.485842 9 7 0 3.789220 4.282607 11.979697 10 6 0 3.071593 11.756262 5.506949 11 6 0 1.466844 12.142910 4.228007 12 6 0 -0.105140 10.395691 5.144940 13 6 0 -0.064803 9.168955 4.192521 14 6 0 -1.365124 8.318865 4.371435 15 6 0 -1.373006 7.103385 3.433150 16 6 0 -1.499112 7.859146 5.799762 17 6 0 -2.209081 7.235751 8.040112 18 6 0 -0.890647 7.007573 7.765051 19 6 0 2.997777 4.745156 11.269143 20 6 0 0.110071 6.429846 8.681329 21 6 0 -0.108198 6.399382 10.064094 22 6 0 0.832978 5.844782 10.916473 23 6 0 2.017720 5.317215 10.390057 24 6 0 2.251626 5.349962 9.011008 25 6 0 1.301134 5.903636 8.167548 26 6 0 0.061470 9.652874 2.750487 27 6 0 1.186968 9.326580 1.995978 28 6 0 1.311855 9.801135 0.700477 29 6 0 0.351111 10.601554 0.105155 30 6 0 -0.777387 10.933352 0.846541 31 6 0 -0.900662 10.458096 2.140825 32 1 0 4.041948 11.812954 5.979576 33 1 0 0.799238 12.522124 3.467829 34 1 0 0.906325 7.947895 5.319509 35 1 0 -2.220024 8.956030 4.135013 36 1 0 -2.757488 7.021940 8.945347 37 1 0 -1.011489 6.826486 10.485455 38 1 0 0.658294 5.826621 11.986013 39 1 0 3.170505 4.941570 8.606177 40 1 0 1.476082 5.925294 7.098429 41 1 0 1.960675 8.706963 2.428867 42 1 0 0.483397 10.955363 -0.910005 43 1 0 -1.561037 11.556482 0.432611 44 1 0 -0.946038 11.045148 4.900000 45 1 0 -0.211329 10.060699 6.177074 46 1 0 -0.493087 6.482453 3.614057 47 1 0 -2.268953 6.501153 3.599991 48 1 0 -1.364881 7.425564 2.389509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903613 0.000000 3 F 8.727855 5.419694 0.000000 4 O 4.649557 4.244311 4.789581 0.000000 5 N 5.470797 3.867791 5.516113 2.842549 0.000000 6 N 5.990976 5.177165 6.095844 3.092596 1.352346 7 N 7.659576 5.277771 5.430840 4.461842 2.190510 8 N 2.553148 5.243722 7.422052 2.765314 4.373713 9 N 9.348977 12.643795 13.129169 8.982387 10.103527 10 C 7.266657 5.816614 6.000078 4.047063 2.083659 11 C 6.607096 3.973171 5.090783 3.777656 1.344266 12 C 4.095914 3.021438 5.802454 2.419170 1.447565 13 C 4.035445 2.884397 4.879378 1.404332 2.488467 14 C 2.848874 2.998417 5.891182 2.441119 3.846114 15 C 3.717861 3.810225 5.631968 2.953118 5.045407 16 C 1.733340 4.215168 7.179066 2.944597 4.278739 17 C 1.718096 6.318238 9.539716 4.986165 5.938148 18 C 2.539660 6.326608 8.791334 4.078946 5.340862 19 C 8.191785 11.532491 12.235645 7.953165 9.112087 20 C 3.986161 7.607079 9.483409 4.745908 6.033104 21 C 4.704364 8.679695 10.821178 6.055773 7.002294 22 C 6.078701 9.902104 11.612232 6.936766 7.900750 23 C 6.760790 10.172362 11.198082 6.738769 7.948861 24 C 6.292591 9.280197 9.911497 5.592795 7.109786 25 C 4.975582 7.967370 8.982968 4.464114 6.103245 26 C 5.264941 2.374033 3.622719 2.358684 2.977174 27 C 6.429285 3.622546 2.346887 2.645998 3.597376 28 C 7.599617 4.074952 1.344751 4.030271 4.597207 29 C 7.843206 3.614803 2.351439 4.943954 5.070645 30 C 6.923339 2.342263 3.608115 4.795722 4.649084 31 C 5.599471 1.354710 4.065271 3.685006 3.639797 32 H 8.066610 6.891447 6.627083 4.773659 3.125242 33 H 6.766563 3.347448 4.892751 4.257068 2.133264 34 H 4.128555 4.782354 5.735592 0.974204 3.235767 35 H 2.848619 2.275866 6.230384 3.357286 4.115430 36 H 2.454108 7.228991 10.618570 6.048738 6.863475 37 H 4.432289 8.683442 11.343819 6.556927 7.248761 38 H 6.777455 10.756387 12.651324 7.953656 8.738565 39 H 7.115109 9.725613 9.756548 5.781822 7.441913 40 H 4.914998 7.361888 7.991100 3.628625 5.627567 41 H 6.571699 4.511285 2.587191 2.247261 3.718326 42 H 8.877394 4.500965 2.596292 5.987333 6.032608 43 H 7.362524 2.554986 4.506474 5.765155 5.382760 44 H 4.131024 2.333352 6.145516 3.360367 2.075580 45 H 3.540715 3.867821 6.737654 2.710070 2.045589 46 H 4.208968 4.653046 5.516968 2.614658 5.168739 47 H 3.467502 4.386272 6.609852 3.937661 5.954569 48 H 4.613112 3.476196 4.914836 3.347507 5.238146 6 7 8 9 10 6 N 0.000000 7 N 2.261331 0.000000 8 N 4.470253 6.429316 0.000000 9 N 9.126112 11.223175 7.624702 0.000000 10 C 1.320044 1.359453 5.756382 9.912970 0.000000 11 C 2.203499 1.321386 5.648208 11.281246 2.088160 12 C 2.437944 3.601931 3.344882 9.962416 3.474743 13 C 3.300924 4.375420 2.955809 9.968451 4.273039 14 C 4.629928 5.867920 2.474372 10.037145 5.726216 15 C 5.747806 6.878133 3.182248 10.375396 6.760500 16 C 4.754796 6.435289 1.302888 8.885363 6.013701 17 C 6.080351 8.069529 2.305144 7.760219 7.398476 18 C 5.277134 7.381704 1.379649 6.862204 6.583951 19 C 8.203425 10.356611 6.482402 1.159836 9.075458 20 C 5.641353 7.869049 2.463381 5.387579 6.871536 21 C 6.526229 8.777690 3.726381 4.831163 7.718471 22 C 7.233679 9.489048 4.871156 3.508590 8.319852 23 C 7.158190 9.372892 5.079810 2.595300 8.149645 24 C 6.358778 8.524812 4.247726 3.509496 7.347887 25 C 5.549215 7.733799 2.868590 4.832266 6.668324 26 C 3.995231 4.276756 4.421038 11.309917 4.591641 27 C 4.335735 4.331778 5.188104 11.484251 4.667128 28 C 5.398192 4.862596 6.539189 12.798918 5.479177 29 C 6.092206 5.321712 7.209368 13.883603 6.157415 30 C 5.855704 5.273054 6.682300 13.748945 6.100101 31 C 4.875762 4.769403 5.351562 12.527373 5.366082 32 H 2.099242 2.151346 6.389880 9.631794 1.080823 33 H 3.231631 2.148586 6.122907 12.218082 3.147722 34 H 3.263169 5.011037 1.927997 8.130407 4.384881 35 H 5.106433 6.102094 3.316492 10.931192 6.142045 36 H 6.951946 8.967411 3.347879 7.718200 8.259211 37 H 6.891560 9.097710 4.065725 5.634793 8.109240 38 H 8.052183 10.291452 5.828015 3.490948 9.108398 39 H 6.620248 8.672765 4.887887 3.492518 7.486990 40 H 5.161726 7.231204 2.525494 5.645867 6.251292 41 H 4.127724 4.409427 4.938399 10.683485 4.472913 42 H 7.028441 6.028799 8.284088 14.886187 6.965450 43 H 6.654740 5.951191 7.440969 14.658434 6.873870 44 H 3.262383 3.969449 4.036878 10.875511 4.124976 45 H 2.521353 4.195768 2.736396 9.113790 3.755206 46 H 5.643674 6.907720 3.002448 9.652016 6.641013 47 H 6.655339 7.875106 3.486079 10.575580 7.731371 48 H 6.075328 6.861565 4.184886 11.332018 6.939429 11 12 13 14 15 11 C 0.000000 12 C 2.522831 0.000000 13 C 3.345386 1.553580 0.000000 14 C 4.760665 2.549328 1.563808 0.000000 15 C 5.838951 3.921350 2.560199 1.535523 0.000000 16 C 5.442237 2.967492 2.521124 1.506457 2.487556 17 C 7.219749 4.774286 4.810318 3.917217 4.684084 18 C 6.666343 4.354462 4.256355 3.668957 4.359727 19 C 10.327058 8.891710 8.889768 8.909808 9.277272 20 C 7.369668 5.317921 5.261435 4.931508 5.495139 21 C 8.338392 6.337867 6.492132 6.137641 6.787104 22 C 9.208897 7.409550 7.554315 7.334185 7.902568 23 C 9.212190 7.603203 7.588297 7.528435 7.942669 24 C 8.344886 6.779395 6.570264 6.589453 6.879313 25 C 7.380785 5.593954 5.322493 5.229984 5.568209 26 C 3.218450 2.512557 1.526298 2.538154 3.003938 27 C 3.604441 3.567703 2.533096 3.629250 3.682597 28 C 4.236909 4.702619 3.806470 4.779045 4.685491 29 C 4.540765 5.064581 4.351079 5.133934 5.126920 30 C 4.234845 4.383747 3.849215 4.427851 4.659824 31 C 3.577710 3.108288 2.563201 3.125325 3.625920 32 H 3.131777 4.461344 5.200933 6.635601 7.614857 33 H 1.080449 2.855227 3.537723 4.813352 5.838028 34 H 4.370779 2.654288 1.924625 2.489165 3.076832 35 H 4.874202 2.750511 2.166477 1.092122 2.154611 36 H 8.143870 5.732384 5.869376 4.953924 5.683990 37 H 8.576839 6.487048 6.781179 6.303451 7.066992 38 H 10.036728 8.261931 8.510733 8.263612 8.883005 39 H 8.598264 7.242751 6.915082 7.064778 7.216450 40 H 6.848223 5.128433 4.619520 4.608484 4.789517 41 H 3.909796 3.807420 2.725156 3.871063 3.833206 42 H 5.364382 6.109171 5.433926 6.185609 6.094830 43 H 4.890500 5.066864 4.698502 5.102438 5.372956 44 H 2.734713 1.090366 2.190251 2.808493 4.227463 45 H 3.309189 1.090319 2.180626 2.761442 4.198133 46 H 6.021548 4.219898 2.781249 2.169442 1.092035 47 H 6.795587 4.715546 3.510917 2.171660 1.092356 48 H 5.801042 4.242758 2.824971 2.173940 1.092268 16 17 18 19 20 16 C 0.000000 17 C 2.431428 0.000000 18 C 2.226604 1.366013 0.000000 19 C 7.735184 6.613704 5.702371 0.000000 20 C 3.596637 2.537540 1.474710 4.227743 0.000000 21 C 4.716999 3.034753 2.503542 3.719636 1.400217 22 C 5.973026 4.411618 3.775504 2.453551 2.420902 23 C 6.316671 5.202775 4.266915 1.435464 2.792279 24 C 5.538604 4.939306 3.764832 2.453917 2.420970 25 C 4.155936 3.756644 2.486882 3.720291 1.399820 26 C 3.866647 6.243238 5.748913 10.260366 6.750197 27 C 4.882331 7.241288 6.555644 10.500479 7.365099 28 C 6.138043 8.535129 7.909691 11.836468 8.746649 29 C 6.585794 8.991482 8.551764 12.881649 9.540021 30 C 5.874184 8.213980 7.955524 12.695522 9.080367 31 C 4.527749 6.848142 6.598343 11.452585 7.747682 32 H 6.809426 8.016979 7.114077 8.889521 7.192842 33 H 5.697692 7.609303 7.192503 11.232778 8.048067 34 H 2.454516 4.196973 3.177104 7.073179 3.773636 35 H 2.119967 4.267233 4.329076 9.790441 5.699117 36 H 3.489861 1.079776 2.208710 6.611116 2.939928 37 H 4.822850 2.753439 2.729101 4.584792 2.161040 38 H 6.859683 5.077166 4.648697 2.675192 3.403728 39 H 6.180092 5.875682 4.633445 2.675781 3.403949 40 H 3.778637 4.022995 2.686470 4.593815 2.150844 41 H 4.904269 7.144046 6.284331 9.742791 6.906755 42 H 7.651005 10.059301 9.629623 13.900375 10.611944 43 H 6.517702 8.772841 8.654863 13.587029 9.854762 44 H 3.356497 5.095791 4.951120 9.788236 6.059276 45 H 2.578292 3.929664 3.507809 8.030102 4.422407 46 H 2.772125 4.806460 4.202923 8.590965 5.103314 47 H 2.697368 4.500877 4.416324 9.467728 5.611135 48 H 3.440325 5.716468 5.412584 10.250135 6.538649 21 22 23 24 25 21 C 0.000000 22 C 1.385621 0.000000 23 C 2.407668 1.399662 0.000000 24 C 2.789093 2.426563 1.399129 0.000000 25 C 2.414304 2.789126 2.407682 1.386151 0.000000 26 C 8.006425 9.043237 8.999327 7.906071 6.703589 27 C 8.679886 9.582455 9.339470 8.133733 7.058176 28 C 10.063090 10.965794 10.700081 9.474230 8.423049 29 C 10.818950 11.821323 11.682510 10.512154 9.379507 30 C 10.294075 11.396946 11.420697 10.344452 9.122250 31 C 8.937525 10.064799 10.148667 9.123013 7.868443 32 H 7.950708 8.383885 8.108296 7.359693 6.871632 33 H 9.045557 10.003516 10.065418 9.180204 8.132874 34 H 5.092959 5.979505 5.819461 4.710228 3.527916 35 H 6.793398 8.061569 8.386002 7.534899 6.162548 36 H 2.942433 4.261747 5.272180 5.281197 4.281120 37 H 1.084388 2.133443 3.385721 3.873247 3.401848 38 H 2.146937 1.083863 2.157454 3.408308 3.872963 39 H 3.873065 3.408415 2.156908 1.083979 2.147677 40 H 3.395566 3.872664 3.390862 2.142530 1.083555 41 H 8.240258 9.027914 8.652987 7.394503 6.420755 42 H 11.896965 12.888205 12.721409 11.531420 10.420682 43 H 11.021428 12.176460 12.283594 11.253718 9.998796 44 H 6.996641 8.149028 8.469581 7.717550 6.493211 45 H 5.340861 6.428564 6.724472 6.023983 4.850845 46 H 6.462044 7.449185 7.319570 6.159794 4.928340 47 H 6.816439 7.973940 8.116790 7.144227 5.827960 48 H 7.844205 8.946428 8.938450 7.825055 6.542907 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405823 1.385324 0.000000 29 C 2.825184 2.428874 1.384957 0.000000 30 C 2.443014 2.785968 2.380794 1.390414 0.000000 31 C 1.394908 2.378972 2.720557 2.394049 1.384282 32 H 5.562119 5.495636 6.274529 7.042627 7.095614 33 H 3.048192 3.539517 3.914690 3.898331 3.446897 34 H 3.196969 3.609070 4.993436 5.877045 5.635183 35 H 2.758210 4.039848 4.998441 5.055516 4.099398 36 H 7.296892 8.316479 9.605278 10.031252 9.209268 37 H 8.304785 9.118931 10.487720 11.129171 10.479973 38 H 10.014557 10.598584 11.982788 12.808166 12.338060 39 H 8.133363 8.176641 9.464145 10.594894 10.568787 40 H 5.899202 6.139001 7.482172 8.487570 8.321351 41 H 2.145965 1.081637 2.146046 3.402912 3.867499 42 H 3.908158 3.404804 2.147612 1.083157 2.162293 43 H 3.410102 3.868864 3.377352 2.162274 1.083391 44 H 2.752073 3.992058 4.927640 4.986974 4.058506 45 H 3.461538 4.469421 5.690394 6.121852 5.431071 46 H 3.332396 3.678290 4.770787 5.476501 5.248855 47 H 4.010720 4.743340 5.667384 5.990985 5.426845 48 H 2.669399 3.206346 3.957408 4.271980 3.876916 31 32 33 34 35 31 C 0.000000 32 H 6.403205 0.000000 33 H 2.985098 4.162567 0.000000 34 H 4.435126 5.020608 4.935966 0.000000 35 H 2.823775 7.125779 4.719969 3.491909 0.000000 36 H 7.845795 8.830738 8.538473 5.237139 5.212378 37 H 9.101304 8.408629 9.217706 5.623395 6.806146 38 H 10.991297 9.130311 10.835546 7.000257 8.928388 39 H 9.423759 7.407723 9.459932 4.996667 8.072484 40 H 7.125521 6.519206 7.560260 2.753197 5.623913 41 H 3.366999 5.156201 4.121144 3.169171 4.522302 42 H 3.386806 7.801607 4.660464 6.930409 6.062840 43 H 2.135542 7.888475 3.964330 6.556794 4.572132 44 H 2.821300 5.160912 2.697880 3.633210 2.563719 45 H 4.113929 4.604320 3.797350 2.539392 3.070043 46 H 4.259375 7.387589 6.178116 2.648479 3.061421 47 H 4.433823 8.585169 6.758946 3.890012 2.512980 48 H 3.077921 7.834000 5.641020 3.743808 2.473941 36 37 38 39 40 36 H 0.000000 37 H 2.336375 0.000000 38 H 4.726733 2.457555 0.000000 39 H 6.291588 4.957184 4.303232 0.000000 40 H 4.747300 4.297918 4.956509 2.472263 0.000000 41 H 8.219785 8.790823 10.066359 7.334919 5.456860 42 H 11.095184 12.212241 13.879548 11.573417 9.509050 43 H 9.719065 11.123602 13.085787 11.530469 9.239453 44 H 5.986016 6.999907 8.945305 8.242290 6.075579 45 H 4.835320 5.446333 7.240678 6.598699 4.560463 46 H 5.817320 6.899508 8.476169 6.381026 4.040903 47 H 5.392840 7.006902 8.907813 7.555256 5.157128 48 H 6.714259 8.125769 9.936937 8.086217 5.700509 41 42 43 44 45 41 H 0.000000 42 H 4.287857 0.000000 43 H 4.950480 2.518665 0.000000 44 H 4.474660 5.983937 4.538419 0.000000 45 H 4.538640 7.177030 6.087523 1.771964 0.000000 46 H 3.517680 6.436426 6.083410 4.762037 4.410476 47 H 4.911912 6.910534 6.007477 4.907954 4.852375 48 H 3.564106 5.173239 4.575195 4.424859 4.756077 46 47 48 46 H 0.000000 47 H 1.776020 0.000000 48 H 1.774542 1.771199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319671 0.0729759 0.0655434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4824937831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4400387594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000473 0.000125 -0.000053 Rot= 1.000000 -0.000001 -0.000004 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3664 3594. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3650 3471. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680102 A.U. after 6 cycles NFock= 6 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 -0.000023669 -0.000005213 0.000014127 2 9 -0.000003062 -0.000019241 0.000007886 3 9 -0.000009273 0.000003996 0.000005967 4 8 0.000007994 -0.000017763 0.000010419 5 7 -0.000046411 0.000008538 0.000010960 6 7 -0.000009280 0.000015649 -0.000022429 7 7 0.000016903 0.000026762 0.000027496 8 7 0.000029137 0.000006585 0.000025121 9 7 -0.000005276 0.000003721 -0.000014593 10 6 0.000002329 -0.000015251 -0.000016180 11 6 0.000039365 -0.000047592 0.000001979 12 6 0.000030350 0.000001427 -0.000016495 13 6 0.000012886 0.000012687 0.000003945 14 6 -0.000016366 0.000001830 0.000006052 15 6 0.000009797 0.000005095 0.000002064 16 6 0.000003362 -0.000039740 0.000011210 17 6 0.000030937 0.000016050 -0.000016392 18 6 -0.000021564 -0.000018027 -0.000014333 19 6 0.000008753 -0.000011048 0.000017327 20 6 -0.000009921 -0.000001595 -0.000004979 21 6 0.000027103 0.000001463 0.000008096 22 6 -0.000019560 -0.000019601 -0.000015281 23 6 -0.000009079 0.000013936 -0.000029900 24 6 0.000000304 0.000017502 -0.000000070 25 6 -0.000000166 -0.000025179 0.000019260 26 6 -0.000007529 -0.000003847 0.000017411 27 6 -0.000000620 -0.000004969 0.000002991 28 6 0.000008263 -0.000005276 -0.000008147 29 6 -0.000013478 0.000001292 0.000012739 30 6 0.000008293 -0.000005236 -0.000018103 31 6 0.000021706 0.000004751 0.000043039 32 1 -0.000000402 0.000001866 -0.000003026 33 1 -0.000018278 0.000008475 -0.000009247 34 1 -0.000004309 0.000022728 -0.000024836 35 1 -0.000010694 0.000009970 -0.000011832 36 1 -0.000004588 0.000011784 -0.000004223 37 1 -0.000008626 0.000008107 0.000010765 38 1 -0.000000385 0.000004620 0.000002481 39 1 -0.000001717 -0.000007308 -0.000004610 40 1 0.000007204 0.000004201 -0.000009117 41 1 -0.000002887 -0.000001164 -0.000004966 42 1 -0.000000851 0.000002491 -0.000001731 43 1 0.000001506 0.000004539 0.000000353 44 1 -0.000001046 0.000025064 -0.000007781 45 1 0.000003529 -0.000012610 -0.000002671 46 1 -0.000013309 0.000007471 0.000005176 47 1 -0.000005482 0.000001517 0.000001270 48 1 -0.000001893 0.000006543 -0.000007190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047592 RMS 0.000014833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000060163 RMS 0.000011139 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= 8.78D-08 DEPred=-5.10D-10 R=-1.72D+02 Trust test=-1.72D+02 RLast= 2.43D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00244 0.00327 0.00425 0.00606 Eigenvalues --- 0.00700 0.00778 0.01030 0.01433 0.01563 Eigenvalues --- 0.01723 0.01850 0.01911 0.02017 0.02063 Eigenvalues --- 0.02115 0.02152 0.02161 0.02169 0.02201 Eigenvalues --- 0.02207 0.02214 0.02241 0.02246 0.02263 Eigenvalues --- 0.02318 0.02328 0.02397 0.02493 0.02601 Eigenvalues --- 0.02680 0.03266 0.03907 0.04377 0.04510 Eigenvalues --- 0.04648 0.05154 0.05334 0.05521 0.05574 Eigenvalues --- 0.05692 0.05871 0.06563 0.06704 0.07214 Eigenvalues --- 0.08011 0.08195 0.08618 0.08814 0.12424 Eigenvalues --- 0.13522 0.14024 0.14774 0.14919 0.15411 Eigenvalues --- 0.15682 0.15759 0.15891 0.15940 0.15980 Eigenvalues --- 0.16010 0.16020 0.16029 0.16937 0.18013 Eigenvalues --- 0.19150 0.19725 0.20561 0.21322 0.21596 Eigenvalues --- 0.21976 0.22411 0.22692 0.22967 0.23463 Eigenvalues --- 0.23644 0.24083 0.24349 0.24642 0.25050 Eigenvalues --- 0.25280 0.25414 0.26024 0.27265 0.27662 Eigenvalues --- 0.28558 0.28809 0.30224 0.30775 0.31978 Eigenvalues --- 0.32648 0.33586 0.33650 0.34453 0.34556 Eigenvalues --- 0.34714 0.34792 0.35146 0.35319 0.35379 Eigenvalues --- 0.35518 0.35535 0.35591 0.35615 0.35680 Eigenvalues --- 0.35934 0.36108 0.36256 0.36570 0.37248 Eigenvalues --- 0.38626 0.39120 0.39634 0.41404 0.42176 Eigenvalues --- 0.42520 0.43554 0.44118 0.45251 0.45941 Eigenvalues --- 0.46470 0.46700 0.47088 0.47200 0.47681 Eigenvalues --- 0.48799 0.49324 0.50308 0.51188 0.52328 Eigenvalues --- 0.53329 0.53425 0.54584 0.56064 0.59926 Eigenvalues --- 0.64601 0.67258 1.27518 Eigenvalue 1 is 1.62D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.36412 0.34800 0.34505 0.24904 0.23292 D68 D73 D74 D75 D76 1 0.22997 -0.21088 -0.21088 -0.20970 -0.20970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-5.91626332D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00369 0.80701 0.12695 0.06830 -0.00596 Iteration 1 RMS(Cart)= 0.00042418 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27554 0.00001 0.00006 0.00000 0.00006 3.27560 R2 3.24673 -0.00002 -0.00005 0.00000 -0.00005 3.24669 R3 2.56003 0.00000 0.00001 0.00000 0.00000 2.56004 R4 2.54121 -0.00001 -0.00003 0.00000 -0.00003 2.54118 R5 2.65380 0.00000 -0.00001 0.00000 0.00000 2.65380 R6 1.84098 -0.00003 -0.00006 0.00001 -0.00006 1.84092 R7 2.55556 -0.00002 -0.00003 0.00000 -0.00003 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73550 -0.00002 -0.00006 0.00000 -0.00006 2.73544 R10 2.49452 0.00000 -0.00001 0.00000 -0.00001 2.49451 R11 2.56899 -0.00002 -0.00002 0.00000 -0.00002 2.56897 R12 2.49706 0.00002 0.00002 0.00000 0.00002 2.49708 R13 2.46210 0.00001 0.00001 0.00000 0.00001 2.46211 R14 2.60716 -0.00002 -0.00002 0.00000 -0.00002 2.60714 R15 2.19177 -0.00001 -0.00001 0.00000 -0.00001 2.19176 R16 2.04246 0.00000 -0.00001 0.00000 -0.00001 2.04245 R17 2.04175 0.00002 0.00006 0.00000 0.00006 2.04181 R18 2.93584 -0.00001 -0.00004 0.00000 -0.00003 2.93581 R19 2.06049 0.00002 0.00004 0.00000 0.00004 2.06054 R20 2.06040 0.00000 0.00001 0.00000 0.00001 2.06042 R21 2.95517 0.00002 0.00010 -0.00001 0.00009 2.95525 R22 2.88429 -0.00006 -0.00015 0.00001 -0.00014 2.88414 R23 2.90172 -0.00001 -0.00002 0.00001 -0.00001 2.90171 R24 2.84679 0.00001 0.00002 0.00001 0.00002 2.84682 R25 2.06381 0.00002 0.00003 0.00000 0.00003 2.06384 R26 2.06365 -0.00001 -0.00003 0.00000 -0.00003 2.06362 R27 2.06425 0.00000 0.00001 0.00000 0.00001 2.06426 R28 2.06409 0.00001 0.00002 0.00000 0.00002 2.06411 R29 2.58139 -0.00002 -0.00005 0.00000 -0.00005 2.58134 R30 2.04048 0.00000 -0.00001 0.00000 -0.00001 2.04047 R31 2.78680 -0.00002 -0.00004 0.00000 -0.00004 2.78676 R32 2.71263 0.00001 0.00003 0.00000 0.00003 2.71266 R33 2.64603 0.00000 0.00000 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Maximum Force 0.000060 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.001933 0.000006 NO RMS Displacement 0.000424 0.000004 NO Predicted change in Energy=-8.823627D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992950 7.926976 6.676552 2 9 0 -2.008226 10.811990 2.835767 3 9 0 2.410643 9.471139 -0.001247 4 8 0 1.072943 8.393604 4.469815 5 7 0 1.117599 11.168657 5.085073 6 7 0 2.150441 10.905440 5.917394 7 7 0 2.702207 12.547795 4.464198 8 7 0 -0.511192 7.358271 6.486018 9 7 0 3.789689 4.282912 11.979361 10 6 0 3.071566 11.757000 5.506453 11 6 0 1.466798 12.143092 4.227407 12 6 0 -0.104990 10.395961 5.144856 13 6 0 -0.064672 9.168988 4.192769 14 6 0 -1.365161 8.319072 4.371682 15 6 0 -1.373365 7.103834 3.433095 16 6 0 -1.499156 7.858961 5.799896 17 6 0 -2.209245 7.235349 8.040088 18 6 0 -0.890817 7.007204 7.765098 19 6 0 2.997949 4.745231 11.268999 20 6 0 0.109878 6.429461 8.681359 21 6 0 -0.108305 6.399058 10.064142 22 6 0 0.832900 5.844431 10.916439 23 6 0 2.017703 5.317070 10.389956 24 6 0 2.251569 5.349821 9.010917 25 6 0 1.300930 5.903274 8.167515 26 6 0 0.061698 9.652663 2.750740 27 6 0 1.187184 9.326279 1.996253 28 6 0 1.312089 9.800825 0.700750 29 6 0 0.351367 10.601285 0.105434 30 6 0 -0.777134 10.933095 0.846778 31 6 0 -0.900399 10.457880 2.141093 32 1 0 4.041891 11.813977 5.979098 33 1 0 0.799053 12.522120 3.467216 34 1 0 0.906283 7.948123 5.319983 35 1 0 -2.219967 8.956449 4.135422 36 1 0 -2.757736 7.021535 8.945267 37 1 0 -1.011560 6.826210 10.485587 38 1 0 0.658311 5.826346 11.986000 39 1 0 3.170457 4.941490 8.606037 40 1 0 1.475879 5.925010 7.098384 41 1 0 1.960854 8.706614 2.429129 42 1 0 0.483678 10.955100 -0.909724 43 1 0 -1.560762 11.556235 0.432820 44 1 0 -0.945910 11.045385 4.899805 45 1 0 -0.211094 10.061118 6.177053 46 1 0 -0.493787 6.482475 3.614105 47 1 0 -2.269623 6.501962 3.599607 48 1 0 -1.364870 7.426242 2.389519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903531 0.000000 3 F 8.727901 5.419680 0.000000 4 O 4.649615 4.244090 4.789667 0.000000 5 N 5.471555 3.867476 5.515811 2.842790 0.000000 6 N 5.991831 5.176839 6.095509 3.092864 1.352332 7 N 7.660372 5.277593 5.430563 4.462267 2.190546 8 N 2.553204 5.243436 7.421990 2.765226 4.374317 9 N 9.348967 12.643179 13.128382 8.981747 10.103700 10 C 7.267501 5.816348 5.999728 4.047412 2.083674 11 C 6.607822 3.972945 5.090352 3.777901 1.344267 12 C 4.096620 3.021138 5.802247 2.419223 1.447535 13 C 4.035664 2.884149 4.879370 1.404330 2.488503 14 C 2.848836 2.997867 5.891219 2.441216 3.846188 15 C 3.717611 3.809235 5.631834 2.953425 5.045465 16 C 1.733371 4.214925 7.179060 2.944597 4.279306 17 C 1.718072 6.318047 9.539663 4.986097 5.938932 18 C 2.539661 6.326397 8.791287 4.078891 5.341719 19 C 8.191760 11.531988 12.235095 7.952684 9.112467 20 C 3.986144 7.606831 9.483299 4.745784 6.033967 21 C 4.704411 8.679463 10.821036 6.055581 7.003074 22 C 6.078714 9.901813 11.611983 6.936489 7.901473 23 C 6.760742 10.171923 11.197669 6.738376 7.949405 24 C 6.292533 9.279742 9.911087 5.592440 7.110344 25 C 4.975514 7.967028 8.982750 4.463935 6.104041 26 C 5.265061 2.373996 3.622696 2.358614 2.976957 27 C 6.429368 3.622536 2.346879 2.646023 3.597222 28 C 7.599663 4.074953 1.344735 4.030299 4.596855 29 C 7.843212 3.614802 2.351431 4.943919 5.070091 30 C 6.923356 2.342292 3.608099 4.795643 4.648510 31 C 5.599521 1.354713 4.065252 3.684869 3.639305 32 H 8.067479 6.891185 6.626793 4.774048 3.125252 33 H 6.767162 3.347251 4.892437 4.257330 2.133260 34 H 4.128528 4.781990 5.735692 0.974175 3.235997 35 H 2.848624 2.275296 6.230528 3.357360 4.115222 36 H 2.454021 7.228783 10.618513 6.048665 6.864251 37 H 4.432419 8.683290 11.343756 6.556783 7.249532 38 H 6.777506 10.756106 12.651057 7.953350 8.739223 39 H 7.115028 9.725098 9.756042 5.781435 7.442380 40 H 4.914900 7.361485 7.990843 3.628456 5.628287 41 H 6.571805 4.511270 2.587186 2.247389 3.718437 42 H 8.877390 4.500974 2.596279 5.987314 6.032002 43 H 7.362532 2.555050 4.506450 5.765064 5.382127 44 H 4.131789 2.333075 6.145324 3.360446 2.075473 45 H 3.541580 3.867516 6.737430 2.709984 2.045602 46 H 4.208442 4.652315 5.517118 2.615205 5.169198 47 H 3.467197 4.384988 6.609618 3.938060 5.954655 48 H 4.613029 3.475101 4.914454 3.347589 5.237779 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471021 6.429996 0.000000 9 N 9.126470 11.223572 7.624449 0.000000 10 C 1.320037 1.359441 5.757128 9.913436 0.000000 11 C 2.203453 1.321397 5.648742 11.281446 2.088135 12 C 2.437899 3.601950 3.345337 9.962347 3.474722 13 C 3.300958 4.375572 2.955853 9.967991 4.273121 14 C 4.630117 5.868061 2.474433 10.036924 5.726395 15 C 5.748144 6.878239 3.182517 10.375615 6.760782 16 C 4.755459 6.435892 1.302892 8.885145 6.014342 17 C 6.081303 8.070404 2.305130 7.760281 7.399432 18 C 5.278210 7.382676 1.379641 6.862136 6.585022 19 C 8.204030 10.357257 6.482202 1.159830 9.076191 20 C 5.642499 7.870110 2.463318 5.387532 6.872721 21 C 6.527245 8.778685 3.726309 4.831200 7.719562 22 C 7.234651 9.490038 4.871029 3.508667 8.320940 23 C 7.159002 9.373715 5.079620 2.595308 8.150578 24 C 6.359639 8.525641 4.247568 3.509383 7.348850 25 C 5.550349 7.734843 2.868489 4.832149 6.669521 26 C 3.994996 4.276683 4.420943 11.309269 4.591459 27 C 4.335546 4.331767 5.188018 11.483511 4.666991 28 C 5.397813 4.862285 6.539094 12.798161 5.478792 29 C 6.091638 5.321106 7.209230 13.882868 6.156798 30 C 5.855135 5.272456 6.682150 13.748280 6.099499 31 C 4.875283 4.768997 5.351396 12.526718 5.365620 32 H 2.099245 2.151317 6.390685 9.632429 1.080819 33 H 3.231606 2.148634 6.123337 12.218227 3.147732 34 H 3.263518 5.011456 1.927900 8.129890 4.385290 35 H 5.106315 6.101939 3.316532 10.930932 6.141916 36 H 6.952908 8.968306 3.347873 7.718455 8.260195 37 H 6.892514 9.098666 4.065711 5.634867 8.110264 38 H 8.053051 10.292370 5.827892 3.491098 9.109389 39 H 6.621022 8.673520 4.887724 3.492347 7.487881 40 H 5.162795 7.232157 2.525407 5.645719 6.252405 41 H 4.127804 4.409736 4.938359 10.682729 4.473081 42 H 7.027809 6.028066 8.283957 14.885439 6.964735 43 H 6.654105 5.950471 7.440814 14.657802 6.873174 44 H 3.262278 3.969351 4.037309 10.875525 4.124868 45 H 2.521338 4.195802 2.736951 9.113765 3.755206 46 H 5.644440 6.908338 3.002533 9.652137 6.641787 47 H 6.655803 7.875195 3.486647 10.576375 7.731738 48 H 6.075206 6.861174 4.185056 11.332038 6.939215 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345429 1.553563 0.000000 14 C 4.760666 2.549372 1.563854 0.000000 15 C 5.838799 3.921352 2.560203 1.535518 0.000000 16 C 5.442737 2.968020 2.521263 1.506470 2.487526 17 C 7.220510 4.774906 4.810406 3.917159 4.684055 18 C 6.667155 4.355097 4.256449 3.668961 4.359867 19 C 10.327477 8.891800 8.889448 8.909660 9.277541 20 C 7.370516 5.318473 5.261455 4.931499 5.495367 21 C 8.339206 6.338346 6.492105 6.137609 6.787331 22 C 9.209675 7.409942 7.554208 7.334110 7.902793 23 C 9.212767 7.603423 7.588062 7.528307 7.942908 24 C 8.345439 6.779626 6.570050 6.589362 6.879593 25 C 7.381551 5.594401 5.322439 5.229959 5.568476 26 C 3.218243 2.512383 1.526224 2.538079 3.003588 27 C 3.604256 3.567581 2.533095 3.629269 3.682417 28 C 4.236444 4.702380 3.806427 4.779017 4.685204 29 C 4.540045 5.064206 4.350962 5.133793 5.126421 30 C 4.234144 4.383350 3.849069 4.427622 4.659160 31 C 3.577188 3.107909 2.563018 3.125065 3.625271 32 H 3.131747 4.461318 5.201038 6.635839 7.615286 33 H 1.080480 2.855227 3.537788 4.813263 5.837670 34 H 4.371003 2.654290 1.924546 2.489244 3.077331 35 H 4.873951 2.750323 2.166508 1.092136 2.154572 36 H 8.144645 5.732969 5.869445 4.953842 5.683951 37 H 8.577663 6.487557 6.781206 6.303452 7.067221 38 H 10.037464 8.262279 8.510605 8.263532 8.883234 39 H 8.598716 7.242899 6.914819 7.064676 7.216743 40 H 6.848878 5.128823 4.619446 4.608464 4.789797 41 H 3.909894 3.807463 2.725248 3.871186 3.833259 42 H 5.363577 6.108772 5.433813 6.185475 6.094337 43 H 4.889725 5.066437 4.698346 5.102168 5.372210 44 H 2.734637 1.090389 2.190285 2.808464 4.227266 45 H 3.309238 1.090325 2.180531 2.761514 4.198298 46 H 6.021845 4.220158 2.781428 2.169402 1.092021 47 H 6.795389 4.715575 3.510936 2.171644 1.092361 48 H 5.800418 4.242453 2.824781 2.173963 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431374 0.000000 18 C 2.226564 1.365987 0.000000 19 C 7.735008 6.613730 5.702310 0.000000 20 C 3.596567 2.537522 1.474690 4.227702 0.000000 21 C 4.716946 3.034819 2.503551 3.719628 1.400220 22 C 5.972925 4.411655 3.775473 2.453563 2.420869 23 C 6.316499 5.202765 4.266840 1.435478 2.792224 24 C 5.538445 4.939290 3.764781 2.453884 2.420965 25 C 4.155817 3.756592 2.486836 3.720234 1.399826 26 C 3.866650 6.243219 5.748871 10.259882 6.750081 27 C 4.882330 7.241247 6.555591 10.499937 7.364970 28 C 6.138014 8.535065 7.909622 11.835921 8.746515 29 C 6.585717 8.991383 8.551660 12.881107 9.539859 30 C 5.874095 8.213889 7.955419 12.695022 9.080208 31 C 4.527663 6.848060 6.598234 11.452080 7.747510 32 H 6.810100 8.017993 7.115228 8.890446 7.194161 33 H 5.698088 7.609925 7.193174 11.233119 8.048773 34 H 2.454466 4.196847 3.177024 7.072790 3.773518 35 H 2.120028 4.267166 4.329058 9.790246 5.699069 36 H 3.489795 1.079773 2.208708 6.611293 2.939967 37 H 4.822865 2.753599 2.729175 4.584798 2.161081 38 H 6.859597 5.077242 4.648681 2.675221 3.403700 39 H 6.179915 5.875651 4.633390 2.675751 3.403950 40 H 3.778501 4.022925 2.686429 4.593757 2.150869 41 H 4.904310 7.144033 6.284313 9.742249 6.906658 42 H 7.650928 10.059200 9.629520 13.899831 10.611786 43 H 6.517602 8.772748 8.654757 13.586552 9.854605 44 H 3.357014 5.096446 4.951752 9.788390 6.059835 45 H 2.578923 3.930455 3.508604 8.030225 4.423065 46 H 2.771852 4.806136 4.202823 8.591137 5.103360 47 H 2.697468 4.501041 4.416751 9.468526 5.611727 48 H 3.440341 5.716497 5.412686 10.250228 6.538785 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399662 0.000000 24 C 2.789119 2.426577 1.399113 0.000000 25 C 2.414319 2.789103 2.407622 1.386128 0.000000 26 C 8.006291 9.043010 8.998941 7.905681 6.703362 27 C 8.679732 9.582198 9.339046 8.133304 7.057930 28 C 10.062934 10.965536 10.699658 9.473802 8.422803 29 C 10.818774 11.821056 11.682080 10.511720 9.379239 30 C 10.293912 11.396701 11.420293 10.344039 9.121987 31 C 8.937346 10.064539 10.148251 9.122590 7.868167 32 H 7.951921 8.385132 8.109427 7.360875 6.873023 33 H 9.046249 10.004180 10.065892 9.180648 8.133500 34 H 5.092743 5.979233 5.819134 4.709985 3.527831 35 H 6.793312 8.061442 8.385829 7.534776 6.162496 36 H 2.942591 4.261896 5.272300 5.281295 4.281141 37 H 1.084411 2.133438 3.385718 3.873292 3.401893 38 H 2.146913 1.083867 2.157467 3.408323 3.872945 39 H 3.873094 3.408436 2.156912 1.083982 2.147664 40 H 3.395597 3.872655 3.390813 2.142503 1.083569 41 H 8.240125 9.027669 8.652573 7.394086 6.420537 42 H 11.896793 12.887941 12.720982 11.530989 10.420418 43 H 11.021274 12.176231 12.283206 11.253319 9.998538 44 H 6.997165 8.149477 8.469850 7.717808 6.493652 45 H 5.341415 6.429009 6.724737 6.024269 4.851373 46 H 6.462084 7.449248 7.319694 6.159989 4.928491 47 H 6.817044 7.974586 8.117510 7.144990 5.828641 48 H 7.844355 8.946547 8.938535 7.825156 6.543024 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405803 1.385324 0.000000 29 C 2.825143 2.428873 1.384963 0.000000 30 C 2.442994 2.785982 2.380800 1.390396 0.000000 31 C 1.394875 2.378971 2.720553 2.394032 1.384296 32 H 5.561970 5.495548 6.274198 7.042053 7.095045 33 H 3.048084 3.539460 3.914331 3.897641 3.446166 34 H 3.196841 3.609073 4.993446 5.876965 5.635026 35 H 2.758270 4.039988 4.998536 5.055497 4.099278 36 H 7.296863 8.316432 9.605207 10.031140 9.209159 37 H 8.304732 9.118860 10.487646 11.129076 10.479890 38 H 10.014323 10.598315 11.982519 12.807891 12.337814 39 H 8.132898 8.176123 9.463627 10.594375 10.568297 40 H 5.898924 6.138707 7.481878 8.487250 8.321031 41 H 2.145981 1.081634 2.146040 3.402908 3.867509 42 H 3.908121 3.404802 2.147613 1.083161 2.162274 43 H 3.410091 3.868880 3.377354 2.162255 1.083392 44 H 2.751986 3.991996 4.927429 4.986596 4.058093 45 H 3.461339 4.469256 5.690143 6.121494 5.430706 46 H 3.332274 3.678360 4.770772 5.476280 5.248467 47 H 4.010305 4.743103 5.666968 5.990265 5.425913 48 H 2.668806 3.205898 3.956854 4.271230 3.876016 31 32 33 34 35 31 C 0.000000 32 H 6.402774 0.000000 33 H 2.984599 4.162574 0.000000 34 H 4.434899 5.021085 4.936162 0.000000 35 H 2.823634 7.125691 4.719639 3.491897 0.000000 36 H 7.845697 8.831794 8.539100 5.237011 5.212264 37 H 9.101207 8.409734 9.218419 5.623190 6.806082 38 H 10.991036 9.131440 10.836184 6.999943 8.928247 39 H 9.423265 7.408865 9.460285 4.996446 8.072358 40 H 7.125191 6.520518 7.560776 2.753204 5.623881 41 H 3.366997 5.156423 4.121346 3.169301 4.522513 42 H 3.386794 7.800924 4.659680 6.930351 6.062821 43 H 2.135570 7.887798 3.963486 6.556611 4.571948 44 H 2.820944 5.160791 2.697768 3.633208 2.563427 45 H 4.113579 4.604300 3.797386 2.539261 3.069873 46 H 4.258984 7.388537 6.178214 2.649215 3.061375 47 H 4.432981 8.585725 6.758446 3.890688 2.512781 48 H 3.077056 7.833924 5.640210 3.744078 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336635 0.000000 38 H 4.726934 2.457526 0.000000 39 H 6.291672 4.957232 4.303254 0.000000 40 H 4.747298 4.297983 4.956505 2.472230 0.000000 41 H 8.219771 8.790773 10.066099 7.334404 5.456599 42 H 11.095068 12.212149 13.879276 11.572899 9.508736 43 H 9.718951 11.123528 13.085560 11.529994 9.239136 44 H 5.986639 7.000479 8.945728 8.242461 6.075940 45 H 4.836059 5.446911 7.241065 6.598897 4.560934 46 H 5.816988 6.899530 8.476229 6.381277 4.041108 47 H 5.392985 7.007465 8.908469 7.556049 5.157819 48 H 6.714291 8.125957 9.937071 8.086302 5.700611 41 42 43 44 45 41 H 0.000000 42 H 4.287852 0.000000 43 H 4.950491 2.518634 0.000000 44 H 4.474748 5.983519 4.537947 0.000000 45 H 4.538609 7.176650 6.087133 1.772032 0.000000 46 H 3.517986 6.436213 6.082931 4.762099 4.410817 47 H 4.911970 6.909788 6.006388 4.907690 4.852665 48 H 3.563897 5.172521 4.574263 4.424393 4.755963 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319447 0.0729778 0.0655435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4858231763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4433676550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000706 -0.000169 0.000060 Rot= 1.000000 0.000002 0.000006 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3675 3585. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001035 0.000004551 0.000002992 2 9 0.000000454 0.000001668 0.000001143 3 9 -0.000001969 -0.000000364 -0.000000341 4 8 -0.000002286 -0.000000411 0.000001125 5 7 0.000000150 0.000000938 0.000000267 6 7 0.000001719 -0.000000939 -0.000001725 7 7 0.000002633 0.000000152 -0.000001067 8 7 0.000001448 0.000001326 0.000002194 9 7 -0.000000689 -0.000003383 -0.000001212 10 6 0.000001301 -0.000002913 0.000000837 11 6 0.000003585 -0.000001527 0.000001125 12 6 0.000001833 -0.000001507 -0.000000222 13 6 0.000001547 0.000002699 -0.000000855 14 6 -0.000003856 -0.000001511 0.000000522 15 6 0.000000706 0.000001754 0.000001116 16 6 0.000001013 -0.000000898 -0.000000471 17 6 0.000000615 0.000000647 -0.000001306 18 6 0.000000047 0.000000870 -0.000000782 19 6 0.000001785 -0.000002196 -0.000002656 20 6 -0.000000285 -0.000000105 -0.000000082 21 6 0.000001010 -0.000000511 -0.000001162 22 6 0.000000922 -0.000002009 -0.000000885 23 6 -0.000001781 -0.000001328 -0.000001125 24 6 0.000000151 -0.000001923 -0.000000431 25 6 -0.000001374 -0.000000783 -0.000000001 26 6 -0.000001529 0.000000664 0.000000873 27 6 -0.000001159 0.000000569 -0.000000241 28 6 0.000000196 -0.000000400 0.000000074 29 6 -0.000001905 0.000000878 0.000001174 30 6 -0.000000073 0.000001464 -0.000000333 31 6 0.000001205 0.000000956 0.000003035 32 1 0.000002256 -0.000002120 -0.000001235 33 1 0.000000719 -0.000000030 0.000000246 34 1 0.000000464 -0.000001065 -0.000002108 35 1 -0.000000431 0.000001353 0.000000652 36 1 0.000000026 0.000001498 0.000000523 37 1 0.000000730 0.000000084 0.000000462 38 1 0.000000905 -0.000001099 -0.000000685 39 1 -0.000001334 -0.000002236 -0.000001471 40 1 -0.000001137 -0.000000577 -0.000001031 41 1 -0.000000887 -0.000000800 -0.000000937 42 1 -0.000000883 0.000000980 0.000000094 43 1 0.000000209 0.000001961 0.000001088 44 1 0.000001244 0.000001728 0.000000247 45 1 0.000000963 -0.000000409 0.000001024 46 1 -0.000002703 0.000000714 -0.000000147 47 1 -0.000002435 0.000001786 0.000000904 48 1 -0.000002083 0.000001805 0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004551 RMS 0.000001433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002849 RMS 0.000000676 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= -8.71D-08 DEPred=-8.82D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 2.60D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00187 0.00259 0.00323 0.00454 0.00678 Eigenvalues --- 0.00739 0.00819 0.01011 0.01469 0.01536 Eigenvalues --- 0.01660 0.01851 0.01878 0.01992 0.02078 Eigenvalues --- 0.02117 0.02131 0.02159 0.02166 0.02174 Eigenvalues --- 0.02203 0.02206 0.02225 0.02241 0.02256 Eigenvalues --- 0.02295 0.02329 0.02407 0.02488 0.02624 Eigenvalues --- 0.02746 0.03092 0.03438 0.04454 0.04700 Eigenvalues --- 0.04740 0.05104 0.05207 0.05518 0.05578 Eigenvalues --- 0.05676 0.05935 0.05949 0.06526 0.06897 Eigenvalues --- 0.07738 0.08236 0.08649 0.08820 0.12487 Eigenvalues --- 0.13857 0.14274 0.14689 0.14980 0.15464 Eigenvalues --- 0.15670 0.15737 0.15790 0.15949 0.15957 Eigenvalues --- 0.16012 0.16015 0.16099 0.16849 0.17911 Eigenvalues --- 0.18343 0.19621 0.20369 0.20902 0.21851 Eigenvalues --- 0.22024 0.22494 0.22760 0.22974 0.23049 Eigenvalues --- 0.23404 0.23923 0.24317 0.24683 0.25051 Eigenvalues --- 0.25255 0.25357 0.25942 0.27000 0.27889 Eigenvalues --- 0.28290 0.28674 0.29461 0.30595 0.32105 Eigenvalues --- 0.32780 0.32990 0.33621 0.34175 0.34479 Eigenvalues --- 0.34660 0.34796 0.35000 0.35163 0.35337 Eigenvalues --- 0.35505 0.35518 0.35589 0.35619 0.35687 Eigenvalues --- 0.35814 0.36076 0.36311 0.36669 0.37192 Eigenvalues --- 0.38468 0.39473 0.39646 0.41202 0.41922 Eigenvalues --- 0.42267 0.43346 0.43610 0.44505 0.45641 Eigenvalues --- 0.46022 0.46664 0.47116 0.47175 0.47865 Eigenvalues --- 0.48710 0.49315 0.49832 0.51123 0.51944 Eigenvalues --- 0.53388 0.53661 0.54662 0.55941 0.59657 Eigenvalues --- 0.64392 0.67415 1.26760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-3.18925078D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04975 0.00346 0.92229 0.01404 0.01046 Iteration 1 RMS(Cart)= 0.00010451 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 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24669 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95525 0.00000 0.00001 0.00000 0.00001 2.95527 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90170 R24 2.84682 0.00000 -0.00001 0.00000 -0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 -0.00001 0.00000 0.00000 1.56328 A2 1.86092 0.00000 0.00001 0.00000 0.00001 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14437 0.00000 -0.00001 0.00000 -0.00001 2.14436 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00001 0.00000 0.00001 1.95451 A16 1.90092 0.00000 -0.00001 0.00000 -0.00001 1.90091 A17 1.86003 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89717 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92945 0.00000 -0.00001 0.00000 -0.00001 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92749 0.00000 0.00000 0.00000 0.00001 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92668 0.00000 -0.00002 0.00000 -0.00002 1.92666 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91485 0.00000 0.00001 0.00000 0.00001 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88990 0.00000 0.00001 0.00000 0.00001 1.88991 A33 1.92271 0.00000 0.00001 0.00000 0.00001 1.92272 A34 1.92545 0.00000 -0.00001 0.00000 -0.00001 1.92545 A35 1.92874 0.00000 -0.00001 0.00000 -0.00001 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00001 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 -0.00001 0.00000 -0.00001 2.15218 A42 1.92595 0.00000 0.00001 0.00000 0.00000 1.92596 A43 2.10984 0.00000 -0.00001 0.00000 -0.00001 2.10983 A44 2.24717 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00001 2.20845 A48 2.11339 0.00000 0.00001 0.00000 0.00001 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 -0.00001 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 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0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 -0.00001 0.01597 D89 3.13810 0.00000 -0.00001 0.00000 -0.00001 3.13809 D90 0.00049 0.00000 -0.00001 0.00000 -0.00001 0.00048 D91 0.00617 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14148 0.00000 0.00001 0.00000 0.00000 3.14149 D94 0.00300 0.00000 0.00001 0.00000 0.00001 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00332 0.00000 0.00000 0.00000 -0.00001 0.00331 D101 -3.10956 0.00000 0.00001 0.00000 0.00001 -3.10955 D102 0.02703 0.00000 0.00001 0.00000 0.00002 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02229 0.00000 -0.00002 0.00000 -0.00002 -0.02230 D106 3.10858 0.00000 -0.00001 0.00000 -0.00001 3.10857 D107 -3.13280 0.00000 -0.00001 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14046 0.00000 0.00000 0.00001 0.00000 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13179 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00873 0.00000 0.00001 0.00000 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000735 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-8.850867D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992872 7.927246 6.676615 2 9 0 -2.008223 10.811956 2.835791 3 9 0 2.410656 9.471215 -0.001259 4 8 0 1.072972 8.393578 4.469785 5 7 0 1.117557 11.168657 5.085048 6 7 0 2.150450 10.905440 5.917304 7 7 0 2.702075 12.547902 4.464175 8 7 0 -0.511189 7.358219 6.486005 9 7 0 3.789608 4.282755 11.979348 10 6 0 3.071517 11.757064 5.506371 11 6 0 1.466676 12.143152 4.227417 12 6 0 -0.104997 10.395906 5.144847 13 6 0 -0.064655 9.168947 4.192747 14 6 0 -1.365128 8.318994 4.371653 15 6 0 -1.373254 7.103714 3.433126 16 6 0 -1.499130 7.858965 5.799889 17 6 0 -2.209189 7.235608 8.040155 18 6 0 -0.890800 7.007286 7.765125 19 6 0 2.997896 4.745112 11.268979 20 6 0 0.109870 6.429485 8.681378 21 6 0 -0.108307 6.399063 10.064161 22 6 0 0.832880 5.844385 10.916445 23 6 0 2.017664 5.316995 10.389950 24 6 0 2.251525 5.349761 9.010911 25 6 0 1.300900 5.903261 8.167523 26 6 0 0.061707 9.652644 2.750730 27 6 0 1.187197 9.326289 1.996234 28 6 0 1.312099 9.800872 0.700746 29 6 0 0.351370 10.601341 0.105453 30 6 0 -0.777132 10.933124 0.846804 31 6 0 -0.900393 10.457873 2.141107 32 1 0 4.041861 11.814061 5.978973 33 1 0 0.798872 12.522192 3.467282 34 1 0 0.906310 7.948041 5.319922 35 1 0 -2.219950 8.956326 4.135335 36 1 0 -2.757671 7.021924 8.945371 37 1 0 -1.011546 6.826235 10.485622 38 1 0 0.658293 5.826288 11.986005 39 1 0 3.170396 4.941404 8.606019 40 1 0 1.475845 5.925012 7.098392 41 1 0 1.960870 8.706615 2.429090 42 1 0 0.483680 10.955188 -0.909695 43 1 0 -1.560761 11.556273 0.432862 44 1 0 -0.945945 11.045303 4.899820 45 1 0 -0.211066 10.061044 6.177043 46 1 0 -0.493685 6.482367 3.614214 47 1 0 -2.269518 6.501844 3.599610 48 1 0 -1.364699 7.426081 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903368 0.000000 3 F 8.727884 5.419680 0.000000 4 O 4.649586 4.244084 4.789669 0.000000 5 N 5.471331 3.867414 5.515790 2.842816 0.000000 6 N 5.991657 5.176777 6.095417 3.092850 1.352332 7 N 7.660142 5.277504 5.430565 4.462333 2.190548 8 N 2.553208 5.243422 7.422030 2.765263 4.374349 9 N 9.348975 12.643178 13.128464 8.981789 10.103806 10 C 7.267310 5.816269 5.999653 4.047435 2.083674 11 C 6.607572 3.972862 5.090388 3.777969 1.344267 12 C 4.096391 3.021110 5.802239 2.419222 1.447535 13 C 4.035577 2.884140 4.879366 1.404329 2.488507 14 C 2.848836 2.997883 5.891224 2.441213 3.846198 15 C 3.717740 3.809337 5.631876 2.953375 5.045467 16 C 1.733371 4.214879 7.179073 2.944605 4.279265 17 C 1.718070 6.317916 9.539667 4.986082 5.938752 18 C 2.539663 6.326333 8.791318 4.078906 5.341659 19 C 8.191770 11.531977 12.235161 7.952715 9.112553 20 C 3.986147 7.606790 9.483350 4.745813 6.033968 21 C 4.704416 8.679438 10.821089 6.055622 7.003095 22 C 6.078721 9.901798 11.612042 6.936531 7.901526 23 C 6.760750 10.171906 11.197732 6.738409 7.949474 24 C 6.292541 9.279716 9.911151 5.592463 7.110404 25 C 4.975520 7.966991 8.982809 4.463956 6.104070 26 C 5.264982 2.373995 3.622695 2.358613 2.976937 27 C 6.429328 3.622536 2.346878 2.646025 3.597213 28 C 7.599623 4.074954 1.344735 4.030299 4.596824 29 C 7.843145 3.614801 2.351431 4.943918 5.070035 30 C 6.923259 2.342293 3.608099 4.795640 4.648444 31 C 5.599409 1.354713 4.065252 3.684864 3.639247 32 H 8.067311 6.891105 6.626684 4.774061 3.125253 33 H 6.766880 3.347158 4.892554 4.257417 2.133256 34 H 4.128519 4.781988 5.735685 0.974173 3.236072 35 H 2.848600 2.275303 6.230492 3.357361 4.115254 36 H 2.454013 7.228622 10.618513 6.048647 6.864028 37 H 4.432427 8.683274 11.343811 6.556834 7.249545 38 H 6.777510 10.756096 12.651117 7.953396 8.739282 39 H 7.115035 9.725071 9.756107 5.781447 7.442450 40 H 4.914903 7.361435 7.990899 3.628457 5.628299 41 H 6.571792 4.511271 2.587184 2.247396 3.718459 42 H 8.877328 4.500973 2.596280 5.987313 6.031941 43 H 7.362420 2.555053 4.506449 5.765061 5.382050 44 H 4.131487 2.333046 6.145332 3.360447 2.075468 45 H 3.541344 3.867506 6.737413 2.709968 2.045604 46 H 4.208553 4.652430 5.517250 2.615175 5.169213 47 H 3.467416 4.385061 6.609648 3.938032 5.954658 48 H 4.613150 3.475258 4.914447 3.347494 5.237772 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471075 6.430060 0.000000 9 N 9.126619 11.223779 7.624445 0.000000 10 C 1.320036 1.359442 5.757196 9.913647 0.000000 11 C 2.203451 1.321396 5.648783 11.281591 2.088133 12 C 2.437900 3.601952 3.345330 9.962377 3.474722 13 C 3.300939 4.375593 2.955869 9.968018 4.273118 14 C 4.630122 5.868081 2.474426 10.036909 5.726406 15 C 5.748108 6.878266 3.182451 10.375493 6.760768 16 C 4.755442 6.435867 1.302892 8.885142 6.014328 17 C 6.081168 8.070230 2.305129 7.760293 7.399289 18 C 5.278186 7.382645 1.379640 6.862140 6.585007 19 C 8.204159 10.357432 6.482195 1.159830 9.076373 20 C 5.642538 7.870156 2.463316 5.387535 6.872781 21 C 6.527314 8.778742 3.726325 4.831195 7.719644 22 C 7.234754 9.490143 4.871038 3.508660 8.321068 23 C 7.159113 9.373860 5.079614 2.595308 8.150733 24 C 6.359731 8.525786 4.247546 3.509390 7.348994 25 C 5.550406 7.734942 2.868462 4.832155 6.669620 26 C 3.994939 4.276676 4.420959 11.309304 4.591415 27 C 4.335478 4.331787 5.188049 11.483569 4.666946 28 C 5.397721 4.862264 6.539125 12.798224 5.478711 29 C 6.091534 5.321031 7.209251 13.882918 6.156688 30 C 5.855039 5.272359 6.682160 13.748312 6.099388 31 C 4.875205 4.768925 5.351399 12.526739 5.365535 32 H 2.099246 2.151316 6.390765 9.632690 1.080819 33 H 3.231604 2.148637 6.123362 12.218351 3.147733 34 H 3.263580 5.011566 1.927938 8.129926 4.385378 35 H 5.106354 6.101958 3.316543 10.930947 6.141945 36 H 6.952735 8.968076 3.347873 7.718480 8.260006 37 H 6.892579 9.098696 4.065747 5.634855 8.110328 38 H 8.053163 10.292476 5.827907 3.491085 9.109523 39 H 6.621117 8.673696 4.887691 3.492362 7.488045 40 H 5.162821 7.232248 2.525353 5.645728 6.252482 41 H 4.127761 4.409812 4.938401 10.682801 4.473079 42 H 7.027697 6.027976 8.283980 14.885495 6.964611 43 H 6.654005 5.950344 7.440819 14.657826 6.873049 44 H 3.262284 3.969338 4.037274 10.875534 4.124865 45 H 2.521353 4.195804 2.736932 9.113768 3.755214 46 H 5.644399 6.908403 3.002433 9.651961 6.641788 47 H 6.655785 7.875216 3.486600 10.576265 7.731735 48 H 6.075142 6.861183 4.184989 11.331896 6.939170 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345456 1.553561 0.000000 14 C 4.760683 2.549377 1.563860 0.000000 15 C 5.838838 3.921350 2.560203 1.535514 0.000000 16 C 5.442695 2.967954 2.521245 1.506466 2.487532 17 C 7.220315 4.774716 4.810341 3.917151 4.684111 18 C 6.667098 4.355007 4.256428 3.668953 4.359848 19 C 10.327595 8.891817 8.889465 8.909642 9.277421 20 C 7.370528 5.318431 5.261456 4.931489 5.495306 21 C 8.339227 6.338328 6.492123 6.137620 6.787286 22 C 9.209737 7.409945 7.554230 7.334114 7.902721 23 C 9.212862 7.603428 7.588077 7.528291 7.942801 24 C 8.345535 6.779618 6.570051 6.589327 6.879466 25 C 7.381609 5.594369 5.322433 5.229923 5.568366 26 C 3.218256 2.512375 1.526219 2.538085 3.003634 27 C 3.604304 3.567577 2.533092 3.629273 3.682445 28 C 4.236459 4.702368 3.806423 4.779024 4.685262 29 C 4.540009 5.064185 4.350954 5.133804 5.126513 30 C 4.234075 4.383326 3.849062 4.427638 4.659271 31 C 3.577131 3.107885 2.563009 3.125079 3.625368 32 H 3.131745 4.461319 5.201030 6.635850 7.615259 33 H 1.080481 2.855223 3.537829 4.813279 5.837739 34 H 4.371102 2.654323 1.924553 2.489226 3.077222 35 H 4.873967 2.750369 2.166518 1.092135 2.154568 36 H 8.144395 5.732749 5.869368 4.953833 5.684025 37 H 8.577664 6.487546 6.781237 6.303488 7.067214 38 H 10.037527 8.262291 8.510634 8.263544 8.883171 39 H 8.598836 7.242892 6.914813 7.064626 7.216589 40 H 6.848931 5.128771 4.619419 4.608404 4.789664 41 H 3.909987 3.807472 2.725250 3.871184 3.833244 42 H 5.363531 6.108750 5.433805 6.185487 6.094436 43 H 4.889627 5.066410 4.698339 5.102188 5.372339 44 H 2.734619 1.090389 2.190283 2.808458 4.227281 45 H 3.309234 1.090326 2.180529 2.761527 4.198281 46 H 6.021920 4.220154 2.781452 2.169407 1.092020 47 H 6.795414 4.715573 3.510936 2.171637 1.092362 48 H 5.800453 4.242457 2.824759 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226562 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596564 2.537526 1.474691 4.227705 0.000000 21 C 4.716961 3.034817 2.503557 3.719629 1.400220 22 C 5.972935 4.411658 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435478 2.792227 24 C 5.538428 4.939307 3.764781 2.453883 2.420967 25 C 4.155796 3.756607 2.486834 3.720233 1.399825 26 C 3.866635 6.243161 5.748857 10.259905 6.750086 27 C 4.882334 7.241227 6.555604 10.499982 7.365002 28 C 6.138019 8.535044 7.909636 11.835969 8.746547 29 C 6.585711 8.991336 8.551655 12.881143 9.539874 30 C 5.874078 8.213813 7.955394 12.695041 9.080203 31 C 4.527637 6.847971 6.598198 11.452089 7.747495 32 H 6.810099 8.017876 7.115236 8.890673 7.194248 33 H 5.698031 7.609702 7.193097 11.233217 8.048764 34 H 2.454474 4.196852 3.177049 7.072819 3.773555 35 H 2.120029 4.267155 4.329062 9.790257 5.699078 36 H 3.489788 1.079773 2.208711 6.611322 2.939978 37 H 4.822899 2.753587 2.729187 4.584796 2.161083 38 H 6.859612 5.077240 4.648685 2.675222 3.403700 39 H 6.179887 5.875670 4.633387 2.675751 3.403951 40 H 3.778461 4.022942 2.686421 4.593757 2.150866 41 H 4.904324 7.144039 6.284346 9.742307 6.906708 42 H 7.650925 10.059157 9.629519 13.899871 10.611805 43 H 6.517581 8.772657 8.654722 13.586563 9.854591 44 H 3.356916 5.096201 4.951625 9.788384 6.059760 45 H 2.578858 3.930238 3.508488 8.030217 4.422999 46 H 2.771844 4.806171 4.202773 8.590961 5.103256 47 H 2.697500 4.501166 4.416770 9.468421 5.611693 48 H 3.440343 5.716549 5.412662 10.250089 6.538717 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006308 9.043033 8.998961 7.905692 6.703367 27 C 8.679771 9.582242 9.339089 8.133342 7.057964 28 C 10.062972 10.965580 10.699703 9.473846 8.422842 29 C 10.818795 11.821084 11.682112 10.511749 9.379261 30 C 10.293916 11.396713 11.420308 10.344049 9.121988 31 C 8.937344 10.064545 10.148256 9.122587 7.868156 32 H 7.952035 8.385298 8.109622 7.361055 6.873149 33 H 9.046242 10.004214 10.065965 9.180729 8.133545 34 H 5.092798 5.979284 5.819166 4.709996 3.527841 35 H 6.793351 8.061477 8.385840 7.534763 6.162478 36 H 2.942580 4.261900 5.272326 5.281332 4.281174 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240181 9.027730 8.652631 7.394140 6.420589 42 H 11.896816 12.887972 12.721018 11.531024 10.420446 43 H 11.021268 12.176235 12.283213 11.253321 9.998531 44 H 6.997113 8.149450 8.469830 7.717777 6.493596 45 H 5.341381 6.428995 6.724718 6.024230 4.851311 46 H 6.461986 7.449118 7.319532 6.159814 4.928338 47 H 6.817024 7.974535 8.117421 7.144880 5.828552 48 H 7.844306 8.946467 8.938413 7.825009 6.542898 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561916 5.495483 6.274091 7.041921 7.094921 33 H 3.048141 3.539572 3.914423 3.897668 3.446132 34 H 3.196838 3.609067 4.993439 5.876959 5.635023 35 H 2.758251 4.039959 4.998503 5.055464 4.099255 36 H 7.296791 8.316404 9.605177 10.031078 9.209061 37 H 8.304758 9.118906 10.487687 11.129100 10.479900 38 H 10.014351 10.598361 11.982565 12.807922 12.337829 39 H 8.132905 8.176157 9.463669 10.594405 10.568306 40 H 5.898915 6.138731 7.481910 8.487267 8.321025 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751991 3.992007 4.927434 4.986591 4.058082 45 H 3.461332 4.469246 5.690128 6.121475 5.430691 46 H 3.332375 3.678466 4.770915 5.476447 5.248632 47 H 4.010330 4.743119 5.667008 5.990331 5.425993 48 H 2.668835 3.205878 3.956880 4.271325 3.876160 31 32 33 34 35 31 C 0.000000 32 H 6.402682 0.000000 33 H 2.984569 4.162574 0.000000 34 H 4.434895 5.021170 4.936261 0.000000 35 H 2.823618 7.125723 4.719637 3.491903 0.000000 36 H 7.845587 8.831633 8.538817 5.237015 5.212245 37 H 9.101212 8.409829 9.218385 5.623262 6.806149 38 H 10.991046 9.131615 10.836214 7.000001 8.928294 39 H 9.423260 7.409064 9.460396 4.996437 8.072326 40 H 7.125168 6.520617 7.560823 2.753176 5.623831 41 H 3.366997 5.156396 4.121494 3.169296 4.522486 42 H 3.386794 7.800773 4.659697 6.930344 6.062787 43 H 2.135572 7.887660 3.963404 6.556609 4.571931 44 H 2.820930 5.160792 2.697731 3.633231 2.563464 45 H 4.113565 4.604312 3.797371 2.539285 3.069949 46 H 4.259120 7.388520 6.178331 2.649080 3.061378 47 H 4.433046 8.585717 6.758485 3.890610 2.512756 48 H 3.077185 7.833857 5.640295 3.743939 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726924 2.457520 0.000000 39 H 6.291717 4.957230 4.303253 0.000000 40 H 4.747337 4.297982 4.956501 2.472231 0.000000 41 H 8.219776 8.790835 10.066161 7.334453 5.456642 42 H 11.095010 12.212174 13.879308 11.572936 9.508760 43 H 9.718833 11.123528 13.085566 11.529997 9.239122 44 H 5.986352 7.000429 8.945709 8.242436 6.075868 45 H 4.835813 5.446890 7.241063 6.598858 4.560846 46 H 5.817043 6.899468 8.476106 6.381079 4.040939 47 H 5.393138 7.007488 8.908427 7.555910 5.157709 48 H 6.714363 8.125953 9.937003 8.086121 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474768 5.983512 4.537930 0.000000 45 H 4.538605 7.176630 6.087117 1.772035 0.000000 46 H 3.518044 6.436391 6.083106 4.762112 4.410770 47 H 4.911956 6.909863 6.006486 4.907689 4.852659 48 H 3.563810 5.172624 4.574441 4.424438 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729770 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 3126.4902876565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4478319971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000206 0.000047 -0.000013 Rot= 1.000000 0.000000 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3666 3576. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3064 1664. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 0.000001922 0.000001371 2 9 0.000000324 0.000001851 0.000001183 3 9 -0.000001626 -0.000000503 -0.000000668 4 8 -0.000000830 -0.000000349 -0.000000293 5 7 0.000001579 -0.000000579 -0.000000051 6 7 0.000001446 -0.000000952 -0.000000345 7 7 0.000002210 -0.000001456 -0.000000776 8 7 -0.000000113 0.000000245 0.000000347 9 7 -0.000000305 -0.000003033 -0.000002099 10 6 0.000002025 -0.000001698 -0.000000281 11 6 0.000001464 -0.000000312 0.000000716 12 6 0.000001544 0.000000236 0.000000435 13 6 -0.000000051 0.000000531 0.000000370 14 6 -0.000000341 0.000001018 0.000000480 15 6 -0.000001494 0.000001276 0.000000615 16 6 0.000000097 0.000000799 0.000000998 17 6 0.000000238 0.000001192 0.000000586 18 6 -0.000000005 0.000000384 -0.000000198 19 6 0.000000293 -0.000002648 -0.000001317 20 6 -0.000000162 -0.000000312 -0.000000170 21 6 0.000000511 -0.000000517 -0.000000333 22 6 0.000000425 -0.000000958 -0.000000750 23 6 -0.000000217 -0.000001787 -0.000001186 24 6 -0.000000736 -0.000001789 -0.000001307 25 6 -0.000000518 -0.000000887 -0.000000667 26 6 -0.000000255 0.000000718 0.000000194 27 6 -0.000000936 -0.000000038 -0.000000067 28 6 -0.000000897 0.000000057 -0.000000262 29 6 -0.000000753 0.000000941 0.000000400 30 6 -0.000000333 0.000001387 0.000000881 31 6 -0.000000018 0.000001008 0.000000770 32 1 0.000002289 -0.000002366 -0.000000975 33 1 0.000001757 -0.000000054 0.000000393 34 1 -0.000000494 -0.000000115 -0.000000475 35 1 -0.000000294 0.000001887 0.000000905 36 1 0.000000367 0.000001426 0.000000954 37 1 0.000000873 0.000000090 0.000000276 38 1 0.000000821 -0.000001216 -0.000000481 39 1 -0.000000971 -0.000002191 -0.000001598 40 1 -0.000000971 -0.000000944 -0.000000808 41 1 -0.000001099 -0.000000536 -0.000000645 42 1 -0.000000930 0.000000854 0.000000236 43 1 -0.000000049 0.000001913 0.000001176 44 1 0.000001250 0.000000948 0.000000744 45 1 0.000001190 0.000000195 0.000000489 46 1 -0.000002083 0.000000919 0.000000007 47 1 -0.000002020 0.000001838 0.000000752 48 1 -0.000001851 0.000001604 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003033 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000105 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= -6.50D-10 DEPred=-8.85D-10 R= 7.35D-01 Trust test= 7.35D-01 RLast= 5.95D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00049 0.00137 0.00248 0.00368 0.00607 Eigenvalues --- 0.00665 0.00888 0.01020 0.01091 0.01571 Eigenvalues --- 0.01615 0.01810 0.01851 0.01976 0.02055 Eigenvalues --- 0.02104 0.02124 0.02158 0.02173 0.02195 Eigenvalues --- 0.02206 0.02209 0.02237 0.02250 0.02287 Eigenvalues --- 0.02323 0.02423 0.02462 0.02488 0.02631 Eigenvalues --- 0.02732 0.02955 0.03549 0.03847 0.04489 Eigenvalues --- 0.04873 0.05199 0.05378 0.05443 0.05573 Eigenvalues --- 0.05841 0.05981 0.06602 0.06973 0.07587 Eigenvalues --- 0.07990 0.08344 0.08705 0.08895 0.11830 Eigenvalues --- 0.13285 0.14092 0.14409 0.14981 0.15439 Eigenvalues --- 0.15718 0.15830 0.15843 0.15966 0.15987 Eigenvalues --- 0.16007 0.16015 0.16157 0.16628 0.17743 Eigenvalues --- 0.19049 0.19437 0.20936 0.21536 0.21785 Eigenvalues --- 0.22042 0.22684 0.22767 0.23094 0.23447 Eigenvalues --- 0.23538 0.23882 0.24396 0.24751 0.24950 Eigenvalues --- 0.25194 0.25689 0.25893 0.26277 0.28176 Eigenvalues --- 0.28314 0.29364 0.30434 0.30854 0.31983 Eigenvalues --- 0.32749 0.33375 0.33876 0.34399 0.34496 Eigenvalues --- 0.34613 0.34834 0.35037 0.35235 0.35359 Eigenvalues --- 0.35491 0.35531 0.35563 0.35608 0.35744 Eigenvalues --- 0.35957 0.36219 0.36409 0.37166 0.37562 Eigenvalues --- 0.38413 0.39850 0.40875 0.41366 0.41927 Eigenvalues --- 0.42788 0.43458 0.43763 0.44669 0.45806 Eigenvalues --- 0.46327 0.46793 0.46885 0.47679 0.48276 Eigenvalues --- 0.48609 0.49643 0.50756 0.51910 0.53296 Eigenvalues --- 0.53828 0.53913 0.55650 0.57535 0.59869 Eigenvalues --- 0.63796 0.67365 1.27640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-5.71259423D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.49503 0.03193 0.00178 0.43908 0.03218 Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86003 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91366 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86953 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92273 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 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0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00001 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13845 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 -0.00001 -0.00001 -3.10956 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00001 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00193 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00001 0.00001 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00001 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 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 0.000023 0.000004 NO Predicted change in Energy=-1.087662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992870 7.927231 6.676607 2 9 0 -2.008221 10.811962 2.835806 3 9 0 2.410619 9.471191 -0.001290 4 8 0 1.072986 8.393598 4.469790 5 7 0 1.117568 11.168670 5.085043 6 7 0 2.150458 10.905461 5.917307 7 7 0 2.702094 12.547900 4.464153 8 7 0 -0.511178 7.358232 6.486014 9 7 0 3.789585 4.282725 11.979365 10 6 0 3.071529 11.757076 5.506362 11 6 0 1.466694 12.143150 4.227398 12 6 0 -0.104988 10.395920 5.144848 13 6 0 -0.064645 9.168962 4.192750 14 6 0 -1.365115 8.319005 4.371659 15 6 0 -1.373236 7.103727 3.433132 16 6 0 -1.499119 7.858972 5.799894 17 6 0 -2.209193 7.235579 8.040143 18 6 0 -0.890797 7.007280 7.765125 19 6 0 2.997881 4.745101 11.269000 20 6 0 0.109869 6.429482 8.681383 21 6 0 -0.108323 6.399041 10.064163 22 6 0 0.832860 5.844363 10.916452 23 6 0 2.017654 5.316989 10.389965 24 6 0 2.251531 5.349773 9.010929 25 6 0 1.300910 5.903277 8.167537 26 6 0 0.061709 9.652654 2.750731 27 6 0 1.187187 9.326290 1.996222 28 6 0 1.312074 9.800862 0.700729 29 6 0 0.351342 10.601332 0.105442 30 6 0 -0.777150 10.933123 0.846806 31 6 0 -0.900398 10.457880 2.141114 32 1 0 4.041874 11.814075 5.978963 33 1 0 0.798894 12.522178 3.467253 34 1 0 0.906327 7.948057 5.319925 35 1 0 -2.219940 8.956334 4.135338 36 1 0 -2.757682 7.021875 8.945350 37 1 0 -1.011572 6.826198 10.485618 38 1 0 0.658261 5.826252 11.986010 39 1 0 3.170409 4.941429 8.606043 40 1 0 1.475867 5.925040 7.098408 41 1 0 1.960864 8.706613 2.429071 42 1 0 0.483638 10.955171 -0.909710 43 1 0 -1.560782 11.556272 0.432870 44 1 0 -0.945936 11.045318 4.899821 45 1 0 -0.211052 10.061062 6.177045 46 1 0 -0.493662 6.482384 3.614214 47 1 0 -2.269496 6.501850 3.599620 48 1 0 -1.364690 7.426095 2.389544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727875 5.419680 0.000000 4 O 4.649594 4.244081 4.789679 0.000000 5 N 5.471354 3.867410 5.515813 2.842807 0.000000 6 N 5.991679 5.176775 6.095458 3.092848 1.352333 7 N 7.660167 5.277505 5.430587 4.462315 2.190548 8 N 2.553210 5.243415 7.422035 2.765270 4.374354 9 N 9.348977 12.643186 13.128511 8.981810 10.103841 10 C 7.267333 5.816267 5.999691 4.047424 2.083673 11 C 6.607594 3.972860 5.090399 3.777949 1.344267 12 C 4.096410 3.021102 5.802253 2.419219 1.447537 13 C 4.035585 2.884135 4.879369 1.404331 2.488503 14 C 2.848834 2.997877 5.891212 2.441215 3.846196 15 C 3.717728 3.809332 5.631846 2.953375 5.045461 16 C 1.733372 4.214872 7.179069 2.944609 4.279272 17 C 1.718069 6.317913 9.539668 4.986094 5.938785 18 C 2.539664 6.326328 8.791325 4.078916 5.341680 19 C 8.191772 11.531982 12.235205 7.952736 9.112582 20 C 3.986147 7.606787 9.483367 4.745825 6.033989 21 C 4.704414 8.679437 10.821114 6.055638 7.003129 22 C 6.078720 9.901799 11.612075 6.936549 7.901560 23 C 6.760750 10.171908 11.197767 6.738426 7.949499 24 C 6.292542 9.279716 9.911179 5.592475 7.110416 25 C 4.975521 7.966987 8.982827 4.463964 6.104077 26 C 5.264983 2.373993 3.622696 2.358616 2.976938 27 C 6.429327 3.622535 2.346878 2.646033 3.597224 28 C 7.599616 4.074953 1.344736 4.030307 4.596840 29 C 7.843135 3.614801 2.351433 4.943925 5.070049 30 C 6.923249 2.342293 3.608100 4.795644 4.648450 31 C 5.599404 1.354712 4.065253 3.684866 3.639248 32 H 8.067335 6.891104 6.626728 4.774051 3.125253 33 H 6.766902 3.347156 4.892542 4.257391 2.133256 34 H 4.128529 4.781986 5.735691 0.974172 3.236069 35 H 2.848600 2.275294 6.230476 3.357363 4.115256 36 H 2.454013 7.228622 10.618514 6.048659 6.864069 37 H 4.432424 8.683274 11.343836 6.556852 7.249588 38 H 6.777509 10.756099 12.651154 7.953416 8.739322 39 H 7.115037 9.725071 9.756136 5.781457 7.442455 40 H 4.914905 7.361429 7.990910 3.628460 5.628292 41 H 6.571794 4.511270 2.587182 2.247408 3.718475 42 H 8.877315 4.500973 2.596282 5.987320 6.031957 43 H 7.362409 2.555054 4.506450 5.765064 5.382054 44 H 4.131510 2.333037 6.145341 3.360445 2.075469 45 H 3.541371 3.867498 6.737427 2.709965 2.045605 46 H 4.208548 4.652424 5.517216 2.615173 5.169205 47 H 3.467395 4.385058 6.609615 3.938031 5.954653 48 H 4.613135 3.475252 4.914414 3.347499 5.237766 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471082 6.430062 0.000000 9 N 9.126660 11.223821 7.624449 0.000000 10 C 1.320036 1.359442 5.757199 9.913692 0.000000 11 C 2.203452 1.321397 5.648784 11.281626 2.088133 12 C 2.437901 3.601954 3.345335 9.962403 3.474723 13 C 3.300941 4.375583 2.955875 9.968038 4.273113 14 C 4.630123 5.868075 2.474427 10.036916 5.726403 15 C 5.748106 6.878251 3.182452 10.375494 6.760759 16 C 4.755449 6.435871 1.302892 8.885145 6.014333 17 C 6.081203 8.070267 2.305129 7.760294 7.399325 18 C 5.278208 7.382666 1.379639 6.862143 6.585028 19 C 8.204193 10.357466 6.482199 1.159830 9.076410 20 C 5.642562 7.870177 2.463315 5.387537 6.872805 21 C 6.527352 8.778783 3.726324 4.831199 7.719686 22 C 7.234793 9.490185 4.871039 3.508664 8.321111 23 C 7.159143 9.373888 5.079616 2.595310 8.150764 24 C 6.359747 8.525796 4.247548 3.509390 7.349007 25 C 5.550416 7.734945 2.868463 4.832156 6.669625 26 C 3.994948 4.276669 4.420963 11.309328 4.591417 27 C 4.335502 4.331789 5.188056 11.483604 4.666963 28 C 5.397751 4.862277 6.539129 12.798263 5.478737 29 C 6.091559 5.321045 7.209253 13.882952 6.156711 30 C 5.855052 5.272365 6.682159 13.748336 6.099400 31 C 4.875212 4.768925 5.351398 12.526758 5.365539 32 H 2.099246 2.151315 6.390768 9.632742 1.080819 33 H 3.231604 2.148638 6.123360 12.218383 3.147732 34 H 3.263582 5.011555 1.927946 8.129944 4.385372 35 H 5.106358 6.101957 3.316546 10.930955 6.141946 36 H 6.952778 8.968123 3.347873 7.718478 8.260053 37 H 6.892626 9.098749 4.065746 5.634860 8.110380 38 H 8.053209 10.292529 5.827908 3.491090 9.109577 39 H 6.621124 8.673694 4.887693 3.492359 7.488047 40 H 5.162816 7.232233 2.525354 5.645727 6.252470 41 H 4.127793 4.409815 4.938412 10.682843 4.473099 42 H 7.027725 6.027996 8.283982 14.885532 6.964639 43 H 6.654015 5.950352 7.440817 14.657847 6.873060 44 H 3.262283 3.969342 4.037280 10.875558 4.124865 45 H 2.521350 4.195806 2.736937 9.113792 3.755213 46 H 5.644397 6.908381 3.002441 9.651967 6.641775 47 H 6.655783 7.875204 3.486594 10.576252 7.731727 48 H 6.075144 6.861168 4.184992 11.331902 6.939164 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345443 1.553559 0.000000 14 C 4.760676 2.549376 1.563860 0.000000 15 C 5.838822 3.921347 2.560200 1.535512 0.000000 16 C 5.442698 2.967961 2.521250 1.506466 2.487529 17 C 7.220348 4.774743 4.810353 3.917149 4.684097 18 C 6.667116 4.355023 4.256438 3.668952 4.359841 19 C 10.327624 8.891838 8.889484 8.909649 9.277424 20 C 7.370546 5.318447 5.261467 4.931491 5.495302 21 C 8.339262 6.338353 6.492138 6.137621 6.787279 22 C 9.209772 7.409969 7.554247 7.334117 7.902717 23 C 9.212885 7.603447 7.588092 7.528295 7.942801 24 C 8.345543 6.779628 6.570062 6.589331 6.879469 25 C 7.381612 5.594376 5.322440 5.229926 5.568368 26 C 3.218244 2.512376 1.526219 2.538081 3.003626 27 C 3.604298 3.567586 2.533095 3.629266 3.682426 28 C 4.236462 4.702378 3.806424 4.779014 4.685238 29 C 4.540014 5.064192 4.350955 5.133794 5.126493 30 C 4.234075 4.383326 3.849060 4.427630 4.659257 31 C 3.577127 3.107883 2.563006 3.125073 3.625359 32 H 3.131744 4.461320 5.201027 6.635848 7.615251 33 H 1.080481 2.855223 3.537810 4.813268 5.837715 34 H 4.371090 2.654326 1.924557 2.489229 3.077220 35 H 4.873965 2.750371 2.166518 1.092136 2.154565 36 H 8.144438 5.732781 5.869382 4.953831 5.684007 37 H 8.577709 6.487576 6.781254 6.303488 7.067205 38 H 10.037571 8.262319 8.510653 8.263547 8.883166 39 H 8.598835 7.242898 6.914822 7.064631 7.216595 40 H 6.848917 5.128768 4.619421 4.608406 4.789670 41 H 3.909983 3.807486 2.725255 3.871179 3.833223 42 H 5.363540 6.108757 5.433806 6.185476 6.094413 43 H 4.889630 5.066408 4.698337 5.102180 5.372327 44 H 2.734624 1.090389 2.190282 2.808461 4.227281 45 H 3.309236 1.090326 2.180528 2.761529 4.198280 46 H 6.021898 4.220151 2.781449 2.169407 1.092020 47 H 6.795401 4.715570 3.510933 2.171635 1.092362 48 H 5.800435 4.242454 2.824758 2.173952 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735007 6.613745 5.702316 0.000000 20 C 3.596563 2.537525 1.474691 4.227707 0.000000 21 C 4.716959 3.034816 2.503557 3.719631 1.400220 22 C 5.972935 4.411658 3.775478 2.453565 2.420870 23 C 6.316496 5.202777 4.266844 1.435480 2.792227 24 C 5.538429 4.939306 3.764782 2.453886 2.420968 25 C 4.155796 3.756606 2.486834 3.720236 1.399824 26 C 3.866636 6.243167 5.748863 10.259927 6.750096 27 C 4.882333 7.241233 6.555613 10.500015 7.365017 28 C 6.138015 8.535046 7.909642 11.836005 8.746562 29 C 6.585705 8.991335 8.551658 12.881174 9.539885 30 C 5.874072 8.213810 7.955394 12.695062 9.080208 31 C 4.527633 6.847972 6.598199 11.452106 7.747500 32 H 6.810103 8.017913 7.115258 8.890715 7.194274 33 H 5.698031 7.609733 7.193112 11.233242 8.048779 34 H 2.454480 4.196865 3.177061 7.072837 3.773568 35 H 2.120031 4.267156 4.329063 9.790264 5.699081 36 H 3.489787 1.079772 2.208711 6.611320 2.939976 37 H 4.822898 2.753587 2.729187 4.584797 2.161083 38 H 6.859612 5.077240 4.648686 2.675222 3.403701 39 H 6.179889 5.875670 4.633388 2.675753 3.403951 40 H 3.778462 4.022940 2.686421 4.593759 2.150865 41 H 4.904327 7.144050 6.284360 9.742348 6.906730 42 H 7.650918 10.059154 9.629521 13.899905 10.611815 43 H 6.517574 8.772652 8.654719 13.586581 9.854594 44 H 3.356925 5.096230 4.951642 9.788405 6.059775 45 H 2.578867 3.930274 3.508509 8.030237 4.423016 46 H 2.771847 4.806163 4.202773 8.590971 5.103259 47 H 2.697492 4.501138 4.416752 9.468411 5.611678 48 H 3.440340 5.716534 5.412657 10.250098 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399112 0.000000 25 C 2.414314 2.789100 2.407621 1.386130 0.000000 26 C 8.006323 9.043051 8.998978 7.905706 6.703375 27 C 8.679792 9.582268 9.339115 8.133364 7.057979 28 C 10.062992 10.965607 10.699731 9.473869 8.422857 29 C 10.818810 11.821106 11.682135 10.511768 9.379273 30 C 10.293925 11.396727 11.420322 10.344061 9.121994 31 C 8.937352 10.064556 10.148267 9.122596 7.868160 32 H 7.952081 8.385346 8.109657 7.361069 6.873156 33 H 9.046274 10.004246 10.065985 9.180734 8.133544 34 H 5.092814 5.979301 5.819181 4.710006 3.527848 35 H 6.793352 8.061480 8.385845 7.534767 6.162481 36 H 2.942578 4.261897 5.272322 5.281329 4.281171 37 H 1.084410 2.133435 3.385716 3.873290 3.401891 38 H 2.146913 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408434 2.156912 1.083981 2.147665 40 H 3.395591 3.872652 3.390812 2.142504 1.083568 41 H 8.240210 9.027764 8.652665 7.394168 6.420609 42 H 11.896832 12.887995 12.721043 11.531045 10.420459 43 H 11.021273 12.176244 12.283224 11.253330 9.998535 44 H 6.997136 8.149472 8.469846 7.717786 6.493602 45 H 5.341408 6.429019 6.724735 6.024239 4.851316 46 H 6.461987 7.449122 7.319539 6.159823 4.928347 47 H 6.817004 7.974518 8.117409 7.144874 5.828546 48 H 7.844302 8.946467 8.938418 7.825018 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825142 2.428872 1.384964 0.000000 30 C 2.442992 2.785981 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394032 1.384297 32 H 5.561919 5.495501 6.274121 7.041947 7.094934 33 H 3.048116 3.539548 3.914405 3.897656 3.446120 34 H 3.196841 3.609073 4.993445 5.876964 5.635025 35 H 2.758245 4.039950 4.998488 5.055449 4.099241 36 H 7.296799 8.316411 9.605179 10.031077 9.209060 37 H 8.304774 9.118928 10.487708 11.129116 10.479909 38 H 10.014371 10.598391 11.982595 12.807946 12.337844 39 H 8.132918 8.176179 9.463693 10.594426 10.568320 40 H 5.898919 6.138740 7.481919 8.487274 8.321028 41 H 2.145984 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404802 2.147615 1.083161 2.162272 43 H 3.410090 3.868879 3.377354 2.162253 1.083391 44 H 2.751990 3.992011 4.927439 4.986594 4.058079 45 H 3.461333 4.469255 5.690137 6.121481 5.430690 46 H 3.332364 3.678444 4.770888 5.476425 5.248617 47 H 4.010323 4.743100 5.666982 5.990310 5.425980 48 H 2.668827 3.205857 3.956852 4.271301 3.876144 31 32 33 34 35 31 C 0.000000 32 H 6.402687 0.000000 33 H 2.984554 4.162573 0.000000 34 H 4.434896 5.021164 4.936245 0.000000 35 H 2.823607 7.125724 4.719633 3.491906 0.000000 36 H 7.845589 8.831681 8.538859 5.237030 5.212247 37 H 9.101221 8.409885 9.218429 5.623281 6.806151 38 H 10.991059 9.131675 10.836256 7.000021 8.928298 39 H 9.423270 7.409067 9.460391 4.996444 8.072331 40 H 7.125169 6.520604 7.560807 2.753175 5.623834 41 H 3.366997 5.156419 4.121472 3.169305 4.522480 42 H 3.386794 7.800806 4.659688 6.930350 6.062770 43 H 2.135572 7.887672 3.963398 6.556611 4.571918 44 H 2.820926 5.160792 2.697739 3.633234 2.563469 45 H 4.113563 4.604310 3.797375 2.539287 3.069954 46 H 4.259110 7.388508 6.178301 2.649078 3.061377 47 H 4.433039 8.585708 6.758467 3.890605 2.512755 48 H 3.077175 7.833852 5.640267 3.743941 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.336582 0.000000 38 H 4.726922 2.457521 0.000000 39 H 6.291713 4.957230 4.303253 0.000000 40 H 4.747334 4.297980 4.956501 2.472232 0.000000 41 H 8.219788 8.790864 10.066199 7.334480 5.456654 42 H 11.095007 12.212189 13.879334 11.572959 9.508768 43 H 9.718829 11.123533 13.085577 11.530008 9.239123 44 H 5.986387 7.000458 8.945735 8.242442 6.075867 45 H 4.835855 5.446924 7.241091 6.598860 4.560842 46 H 5.817031 6.899467 8.476109 6.381091 4.040951 47 H 5.393105 7.007464 8.908408 7.555908 5.157710 48 H 6.714344 8.125946 9.937002 8.086134 5.700468 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518630 0.000000 44 H 4.474777 5.983515 4.537925 0.000000 45 H 4.538619 7.176637 6.087115 1.772037 0.000000 46 H 3.518018 6.436367 6.083093 4.762111 4.410771 47 H 4.911935 6.909838 6.006476 4.907691 4.852658 48 H 3.563790 5.172598 4.574427 4.424435 4.755954 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319499 0.0729767 0.0655436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4889212552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4464656052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000029 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3433 1991. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3649 3508. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000102 0.000001225 0.000001084 2 9 -0.000000325 0.000002515 0.000001336 3 9 -0.000002304 -0.000000091 -0.000000172 4 8 -0.000001080 -0.000000027 -0.000001564 5 7 0.000001083 -0.000001340 0.000000803 6 7 0.000001091 -0.000000821 -0.000001204 7 7 0.000001856 -0.000002083 -0.000000525 8 7 -0.000000271 0.000000393 -0.000000886 9 7 -0.000000063 -0.000002445 -0.000001663 10 6 0.000002397 -0.000001260 -0.000000315 11 6 0.000001851 0.000000284 0.000000523 12 6 0.000002642 0.000001317 0.000000328 13 6 -0.000000033 -0.000000988 0.000001332 14 6 -0.000000098 0.000001443 0.000001047 15 6 -0.000002027 0.000000496 0.000000125 16 6 0.000000084 0.000001571 0.000000496 17 6 0.000000564 0.000001955 0.000001134 18 6 -0.000000635 -0.000000189 0.000000665 19 6 -0.000000785 -0.000003201 -0.000002912 20 6 -0.000000310 -0.000000417 -0.000000231 21 6 0.000000850 -0.000000555 0.000000586 22 6 0.000000398 -0.000001080 -0.000001286 23 6 0.000000372 -0.000001649 -0.000000406 24 6 -0.000000955 -0.000001422 -0.000001015 25 6 0.000000159 -0.000001689 -0.000000551 26 6 0.000000145 0.000000183 0.000000109 27 6 -0.000001216 -0.000000028 0.000000208 28 6 -0.000000186 -0.000000120 -0.000001029 29 6 -0.000000903 0.000000954 0.000000869 30 6 -0.000000334 0.000001374 0.000000476 31 6 0.000000605 0.000000892 0.000000315 32 1 0.000002264 -0.000002350 -0.000000774 33 1 0.000001651 0.000000132 0.000000470 34 1 -0.000000940 0.000000149 -0.000000286 35 1 -0.000000040 0.000001672 0.000001322 36 1 0.000000401 0.000001593 0.000001057 37 1 0.000000657 0.000000299 0.000000304 38 1 0.000000758 -0.000001087 -0.000000577 39 1 -0.000001030 -0.000002214 -0.000001676 40 1 -0.000000885 -0.000000918 -0.000001035 41 1 -0.000001002 -0.000000606 -0.000000322 42 1 -0.000000795 0.000000827 0.000000298 43 1 -0.000000142 0.000001904 0.000001212 44 1 0.000001147 0.000000971 0.000000922 45 1 0.000001026 0.000000122 0.000000407 46 1 -0.000002027 0.000001031 0.000000107 47 1 -0.000001904 0.000001832 0.000000604 48 1 -0.000001810 0.000001448 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 RMS 0.000001163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001832 RMS 0.000000391 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= 4.59D-11 DEPred=-1.09D-11 R=-4.22D+00 Trust test=-4.22D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00215 0.00244 0.00315 0.00466 0.00561 Eigenvalues --- 0.00826 0.00918 0.01056 0.01491 0.01661 Eigenvalues --- 0.01777 0.01847 0.01915 0.02014 0.02057 Eigenvalues --- 0.02112 0.02141 0.02175 0.02188 0.02195 Eigenvalues --- 0.02208 0.02237 0.02240 0.02245 0.02263 Eigenvalues --- 0.02335 0.02356 0.02391 0.02490 0.02564 Eigenvalues --- 0.02739 0.03193 0.03330 0.03778 0.04501 Eigenvalues --- 0.04756 0.05097 0.05277 0.05474 0.05538 Eigenvalues --- 0.05703 0.05823 0.06060 0.06719 0.07487 Eigenvalues --- 0.07783 0.08142 0.08623 0.08838 0.12334 Eigenvalues --- 0.14012 0.14210 0.14559 0.14969 0.15515 Eigenvalues --- 0.15554 0.15765 0.15894 0.15951 0.15959 Eigenvalues --- 0.16007 0.16017 0.16167 0.16661 0.18106 Eigenvalues --- 0.19197 0.20003 0.20309 0.21441 0.21824 Eigenvalues --- 0.22007 0.22199 0.22802 0.22951 0.23444 Eigenvalues --- 0.23702 0.23935 0.24000 0.24757 0.24904 Eigenvalues --- 0.25181 0.25610 0.25945 0.26861 0.27383 Eigenvalues --- 0.28735 0.29165 0.29719 0.30842 0.31715 Eigenvalues --- 0.32325 0.33312 0.33638 0.34253 0.34558 Eigenvalues --- 0.34683 0.34831 0.34961 0.35205 0.35357 Eigenvalues --- 0.35505 0.35546 0.35574 0.35623 0.35733 Eigenvalues --- 0.35879 0.36142 0.36355 0.36754 0.37152 Eigenvalues --- 0.38744 0.39278 0.40194 0.41394 0.42134 Eigenvalues --- 0.42585 0.43420 0.43814 0.45300 0.45888 Eigenvalues --- 0.46075 0.46694 0.46862 0.47414 0.47861 Eigenvalues --- 0.48320 0.49635 0.50952 0.51621 0.52186 Eigenvalues --- 0.53451 0.54164 0.55003 0.56221 0.59763 Eigenvalues --- 0.63834 0.66902 1.27639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-8.21408577D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03189 0.42088 0.03116 0.00194 0.51412 Iteration 1 RMS(Cart)= 0.00001878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.054949D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927237 6.676611 2 9 0 -2.008222 10.811964 2.835795 3 9 0 2.410641 9.471202 -0.001270 4 8 0 1.072971 8.393579 4.469781 5 7 0 1.117562 11.168656 5.085052 6 7 0 2.150452 10.905438 5.917313 7 7 0 2.702086 12.547894 4.464179 8 7 0 -0.511187 7.358218 6.486003 9 7 0 3.789609 4.282770 11.979358 10 6 0 3.071523 11.757058 5.506378 11 6 0 1.466685 12.143148 4.227421 12 6 0 -0.104993 10.395907 5.144848 13 6 0 -0.064654 9.168949 4.192746 14 6 0 -1.365127 8.318996 4.371653 15 6 0 -1.373255 7.103719 3.433124 16 6 0 -1.499128 7.858963 5.799888 17 6 0 -2.209190 7.235596 8.040149 18 6 0 -0.890800 7.007279 7.765121 19 6 0 2.997898 4.745124 11.268986 20 6 0 0.109870 6.429482 8.681376 21 6 0 -0.108312 6.399056 10.064158 22 6 0 0.832876 5.844383 10.916445 23 6 0 2.017664 5.317001 10.389953 24 6 0 2.251530 5.349771 9.010916 25 6 0 1.300905 5.903267 8.167525 26 6 0 0.061705 9.652647 2.750729 27 6 0 1.187190 9.326286 1.996229 28 6 0 1.312090 9.800867 0.700740 29 6 0 0.351363 10.601342 0.105451 30 6 0 -0.777135 10.933129 0.846805 31 6 0 -0.900394 10.457878 2.141109 32 1 0 4.041867 11.814053 5.978981 33 1 0 0.798884 12.522187 3.467282 34 1 0 0.906311 7.948045 5.319919 35 1 0 -2.219949 8.956330 4.135337 36 1 0 -2.757674 7.021909 8.945363 37 1 0 -1.011555 6.826222 10.485616 38 1 0 0.658284 5.826284 11.986004 39 1 0 3.170405 4.941420 8.606027 40 1 0 1.475855 5.925021 7.098395 41 1 0 1.960862 8.706607 2.429083 42 1 0 0.483671 10.955187 -0.909698 43 1 0 -1.560764 11.556280 0.432866 44 1 0 -0.945939 11.045307 4.899821 45 1 0 -0.211065 10.061044 6.177043 46 1 0 -0.493683 6.482374 3.614205 47 1 0 -2.269517 6.501846 3.599611 48 1 0 -1.364707 7.426088 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903372 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649588 4.244084 4.789669 0.000000 5 N 5.471337 3.867417 5.515802 2.842815 0.000000 6 N 5.991661 5.176780 6.095437 3.092855 1.352332 7 N 7.660150 5.277508 5.430581 4.462329 2.190548 8 N 2.553210 5.243424 7.422028 2.765264 4.374349 9 N 9.348975 12.643178 13.128474 8.981794 10.103797 10 C 7.267315 5.816272 5.999675 4.047436 2.083673 11 C 6.607579 3.972865 5.090401 3.777965 1.344267 12 C 4.096398 3.021111 5.802244 2.419222 1.447535 13 C 4.035579 2.884141 4.879366 1.404329 2.488508 14 C 2.848835 2.997886 5.891219 2.441212 3.846199 15 C 3.717735 3.809339 5.631865 2.953374 5.045468 16 C 1.733372 4.214883 7.179069 2.944604 4.279267 17 C 1.718069 6.317918 9.539664 4.986084 5.938757 18 C 2.539663 6.326335 8.791317 4.078908 5.341661 19 C 8.191770 11.531977 12.235169 7.952720 9.112544 20 C 3.986147 7.606792 9.483351 4.745817 6.033967 21 C 4.704414 8.679438 10.821093 6.055626 7.003096 22 C 6.078719 9.901797 11.612048 6.936535 7.901523 23 C 6.760750 10.171907 11.197738 6.738414 7.949467 24 C 6.292542 9.279718 9.911156 5.592466 7.110395 25 C 4.975522 7.966993 8.982811 4.463958 6.104062 26 C 5.264982 2.373995 3.622695 2.358612 2.976942 27 C 6.429326 3.622536 2.346878 2.646025 3.597221 28 C 7.599620 4.074954 1.344734 4.030299 4.596834 29 C 7.843143 3.614801 2.351431 4.943917 5.070043 30 C 6.923259 2.342293 3.608099 4.795640 4.648450 31 C 5.599410 1.354713 4.065252 3.684863 3.639252 32 H 8.067316 6.891109 6.626708 4.774062 3.125253 33 H 6.766889 3.347161 4.892558 4.257409 2.133256 34 H 4.128521 4.781988 5.735684 0.974172 3.236066 35 H 2.848599 2.275305 6.230487 3.357360 4.115255 36 H 2.454012 7.228625 10.618510 6.048649 6.864034 37 H 4.432424 8.683274 11.343815 6.556839 7.249549 38 H 6.777508 10.756095 12.651123 7.953401 8.739280 39 H 7.115037 9.725072 9.756112 5.781449 7.442438 40 H 4.914906 7.361438 7.990899 3.628458 5.628288 41 H 6.571789 4.511271 2.587184 2.247395 3.718469 42 H 8.877326 4.500973 2.596279 5.987312 6.031950 43 H 7.362421 2.555053 4.506449 5.765060 5.382055 44 H 4.131498 2.333044 6.145334 3.360446 2.075467 45 H 3.541350 3.867505 6.737419 2.709969 2.045605 46 H 4.208551 4.652429 5.517232 2.615171 5.169210 47 H 3.467407 4.385066 6.609637 3.938030 5.954658 48 H 4.613143 3.475257 4.914437 3.347497 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471074 6.430058 0.000000 9 N 9.126607 11.223765 7.624445 0.000000 10 C 1.320036 1.359443 5.757193 9.913632 0.000000 11 C 2.203451 1.321396 5.648782 11.281580 2.088133 12 C 2.437899 3.601952 3.345332 9.962373 3.474721 13 C 3.300942 4.375591 2.955870 9.968020 4.273119 14 C 4.630123 5.868080 2.474426 10.036912 5.726407 15 C 5.748110 6.878264 3.182453 10.375502 6.760769 16 C 4.755442 6.435868 1.302892 8.885142 6.014328 17 C 6.081172 8.070236 2.305129 7.760293 7.399293 18 C 5.278186 7.382646 1.379640 6.862140 6.585007 19 C 8.204148 10.357419 6.482196 1.159830 9.076359 20 C 5.642535 7.870153 2.463315 5.387535 6.872777 21 C 6.527314 8.778742 3.726324 4.831195 7.719643 22 C 7.234750 9.490139 4.871038 3.508660 8.321063 23 C 7.159105 9.373849 5.079614 2.595309 8.150722 24 C 6.359720 8.525772 4.247546 3.509391 7.348980 25 C 5.550397 7.734931 2.868462 4.832155 6.669607 26 C 3.994947 4.276678 4.420960 11.309307 4.591421 27 C 4.335492 4.331794 5.188049 11.483575 4.666959 28 C 5.397737 4.862275 6.539124 12.798231 5.478727 29 C 6.091546 5.321041 7.209251 13.882923 6.156701 30 C 5.855047 5.272366 6.682161 13.748315 6.099397 31 C 4.875212 4.768930 5.351400 12.526741 5.365541 32 H 2.099246 2.151316 6.390762 9.632672 1.080819 33 H 3.231603 2.148637 6.123361 12.218341 3.147732 34 H 3.263578 5.011558 1.927939 8.129930 4.385372 35 H 5.106355 6.101959 3.316544 10.930948 6.141947 36 H 6.952739 8.968082 3.347873 7.718479 8.260011 37 H 6.892582 9.098702 4.065746 5.634855 8.110332 38 H 8.053160 10.292474 5.827906 3.491085 9.109520 39 H 6.621102 8.673676 4.887692 3.492362 7.488025 40 H 5.162809 7.232232 2.525354 5.645728 6.252466 41 H 4.127778 4.409820 4.938399 10.682809 4.473094 42 H 7.027710 6.027987 8.283980 14.885501 6.964626 43 H 6.654012 5.950350 7.440821 14.657828 6.873057 44 H 3.262283 3.969338 4.037278 10.875531 4.124864 45 H 2.521353 4.195805 2.736932 9.113764 3.755214 46 H 5.644400 6.908395 3.002438 9.651975 6.641785 47 H 6.655786 7.875215 3.486597 10.576269 7.731735 48 H 6.075149 6.861184 4.184992 11.331907 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345454 1.553561 0.000000 14 C 4.760683 2.549378 1.563860 0.000000 15 C 5.838837 3.921350 2.560203 1.535514 0.000000 16 C 5.442696 2.967957 2.521246 1.506466 2.487531 17 C 7.220320 4.774722 4.810343 3.917149 4.684107 18 C 6.667099 4.355011 4.256430 3.668952 4.359847 19 C 10.327585 8.891813 8.889467 8.909644 9.277429 20 C 7.370526 5.318432 5.261458 4.931490 5.495308 21 C 8.339228 6.338331 6.492126 6.137619 6.787286 22 C 9.209734 7.409945 7.554232 7.334114 7.902723 23 C 9.212854 7.603426 7.588079 7.528293 7.942807 24 C 8.345525 6.779614 6.570053 6.589330 6.879474 25 C 7.381601 5.594367 5.322434 5.229926 5.568373 26 C 3.218258 2.512376 1.526219 2.538084 3.003632 27 C 3.604310 3.567580 2.533092 3.629269 3.682438 28 C 4.236468 4.702372 3.806422 4.779021 4.685254 29 C 4.540017 5.064188 4.350954 5.133802 5.126508 30 C 4.234081 4.383327 3.849062 4.427638 4.659268 31 C 3.577136 3.107886 2.563009 3.125079 3.625366 32 H 3.131745 4.461319 5.201031 6.635850 7.615260 33 H 1.080481 2.855222 3.537824 4.813278 5.837735 34 H 4.371094 2.654320 1.924552 2.489226 3.077224 35 H 4.873968 2.750370 2.166518 1.092136 2.154568 36 H 8.144402 5.732755 5.869370 4.953831 5.684021 37 H 8.577668 6.487550 6.781240 6.303486 7.067212 38 H 10.037525 8.262291 8.510636 8.263543 8.883173 39 H 8.598822 7.242887 6.914814 7.064630 7.216599 40 H 6.848919 5.128766 4.619419 4.608407 4.789673 41 H 3.909993 3.807476 2.725250 3.871179 3.833234 42 H 5.363540 6.108752 5.433805 6.185485 6.094430 43 H 4.889633 5.066411 4.698339 5.102188 5.372337 44 H 2.734618 1.090390 2.190282 2.808460 4.227282 45 H 3.309234 1.090326 2.180529 2.761526 4.198280 46 H 6.021914 4.220152 2.781449 2.169406 1.092019 47 H 6.795414 4.715573 3.510936 2.171637 1.092362 48 H 5.800454 4.242459 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034815 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202777 4.266843 1.435478 2.792227 24 C 5.538428 4.939307 3.764781 2.453883 2.420967 25 C 4.155796 3.756607 2.486834 3.720233 1.399825 26 C 3.866636 6.243162 5.748858 10.259908 6.750088 27 C 4.882331 7.241226 6.555604 10.499987 7.365004 28 C 6.138016 8.535043 7.909636 11.835975 8.746549 29 C 6.585710 8.991336 8.551655 12.881147 9.539876 30 C 5.874078 8.213813 7.955395 12.695044 9.080204 31 C 4.527638 6.847972 6.598200 11.452091 7.747496 32 H 6.810098 8.017880 7.115235 8.890657 7.194244 33 H 5.698032 7.609709 7.193098 11.233208 8.048762 34 H 2.454474 4.196854 3.177052 7.072823 3.773558 35 H 2.120030 4.267153 4.329061 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822897 2.753585 2.729186 4.584796 2.161083 38 H 6.859610 5.077238 4.648684 2.675222 3.403700 39 H 6.179888 5.875671 4.633388 2.675751 3.403951 40 H 3.778462 4.022943 2.686422 4.593757 2.150866 41 H 4.904321 7.144038 6.284345 9.742314 6.906710 42 H 7.650924 10.059156 9.629519 13.899876 10.611806 43 H 6.517582 8.772658 8.654723 13.586565 9.854593 44 H 3.356922 5.096210 4.951631 9.788382 6.059763 45 H 2.578859 3.930245 3.508491 8.030213 4.422999 46 H 2.771845 4.806171 4.202776 8.590975 5.103263 47 H 2.697496 4.501156 4.416763 9.468424 5.611689 48 H 3.440342 5.716544 5.412662 10.250099 6.538720 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006310 9.043035 8.998964 7.905695 6.703369 27 C 8.679774 9.582245 9.339093 8.133346 7.057966 28 C 10.062975 10.965584 10.699708 9.473850 8.422844 29 C 10.818797 11.821087 11.682115 10.511753 9.379264 30 C 10.293917 11.396715 11.420310 10.344052 9.121990 31 C 8.937345 10.064545 10.148257 9.122589 7.868157 32 H 7.952034 8.385292 8.109609 7.361038 6.873135 33 H 9.046243 10.004211 10.065958 9.180720 8.133536 34 H 5.092802 5.979288 5.819171 4.710000 3.527844 35 H 6.793349 8.061475 8.385840 7.534764 6.162480 36 H 2.942578 4.261898 5.272325 5.281332 4.281175 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240185 9.027735 8.652637 7.394144 6.420591 42 H 11.896819 12.887975 12.721022 11.531028 10.420449 43 H 11.021269 12.176235 12.283214 11.253323 9.998533 44 H 6.997117 8.149451 8.469828 7.717775 6.493595 45 H 5.341383 6.428994 6.724715 6.024226 4.851307 46 H 6.461992 7.449127 7.319544 6.159827 4.928350 47 H 6.817018 7.974531 8.117422 7.144884 5.828555 48 H 7.844307 8.946471 8.938422 7.825021 6.542908 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561922 5.495496 6.274108 7.041935 7.094931 33 H 3.048138 3.539571 3.914425 3.897670 3.446135 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758250 4.039956 4.998500 5.055462 4.099254 36 H 7.296792 8.316403 9.605175 10.031077 9.209061 37 H 8.304761 9.118909 10.487690 11.129102 10.479901 38 H 10.014353 10.598366 11.982569 12.807924 12.337830 39 H 8.132907 8.176161 9.463673 10.594409 10.568309 40 H 5.898916 6.138732 7.481911 8.487269 8.321027 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751990 3.992007 4.927435 4.986591 4.058080 45 H 3.461332 4.469250 5.690131 6.121477 5.430691 46 H 3.332368 3.678453 4.770900 5.476437 5.248625 47 H 4.010330 4.743113 5.667001 5.990329 5.425994 48 H 2.668835 3.205873 3.956874 4.271320 3.876157 31 32 33 34 35 31 C 0.000000 32 H 6.402689 0.000000 33 H 2.984570 4.162574 0.000000 34 H 4.434894 5.021165 4.936252 0.000000 35 H 2.823617 7.125724 4.719639 3.491902 0.000000 36 H 7.845587 8.831637 8.538825 5.237018 5.212244 37 H 9.101213 8.409833 9.218390 5.623266 6.806146 38 H 10.991047 9.131612 10.836213 7.000005 8.928292 39 H 9.423263 7.409041 9.460382 4.996440 8.072329 40 H 7.125169 6.520599 7.560812 2.753177 5.623835 41 H 3.366997 5.156412 4.121492 3.169295 4.522482 42 H 3.386794 7.800789 4.659700 6.930343 6.062785 43 H 2.135572 7.887668 3.963407 6.556608 4.571931 44 H 2.820929 5.160792 2.697731 3.633228 2.563467 45 H 4.113565 4.604313 3.797371 2.539283 3.069947 46 H 4.259115 7.388517 6.178322 2.649082 3.061377 47 H 4.433048 8.585716 6.758484 3.890609 2.512758 48 H 3.077183 7.833863 5.640292 3.743944 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726922 2.457520 0.000000 39 H 6.291717 4.957230 4.303252 0.000000 40 H 4.747338 4.297981 4.956500 2.472231 0.000000 41 H 8.219775 8.790839 10.066167 7.334458 5.456641 42 H 11.095009 12.212176 13.879311 11.572940 9.508762 43 H 9.718833 11.123528 13.085566 11.529999 9.239124 44 H 5.986361 7.000435 8.945710 8.242432 6.075866 45 H 4.835820 5.446894 7.241062 6.598852 4.560841 46 H 5.817043 6.899472 8.476113 6.381094 4.040953 47 H 5.393128 7.007479 8.908423 7.555917 5.157715 48 H 6.714357 8.125951 9.937006 8.086135 5.700470 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474769 5.983512 4.537928 0.000000 45 H 4.538609 7.176632 6.087117 1.772036 0.000000 46 H 3.518028 6.436379 6.083100 4.762111 4.410770 47 H 4.911946 6.909860 6.006489 4.907692 4.852656 48 H 3.563805 5.172619 4.574438 4.424437 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 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 3126.4899253223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474696798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000028 0.000000 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2933 914. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000088 0.000001830 0.000001158 2 9 0.000000447 0.000001781 0.000001251 3 9 -0.000001525 -0.000000474 -0.000000672 4 8 -0.000000440 -0.000000289 -0.000000238 5 7 0.000001312 -0.000000478 0.000000083 6 7 0.000001742 -0.000001094 -0.000000267 7 7 0.000002110 -0.000001418 -0.000000235 8 7 -0.000000202 0.000000412 0.000000301 9 7 -0.000000127 -0.000003211 -0.000001978 10 6 0.000002101 -0.000001651 -0.000000554 11 6 0.000001809 -0.000000508 -0.000000053 12 6 0.000000869 0.000000331 0.000000458 13 6 -0.000000017 0.000000386 0.000000312 14 6 -0.000000512 0.000001250 0.000000550 15 6 -0.000001672 0.000001352 0.000000403 16 6 -0.000000364 0.000001244 0.000000592 17 6 0.000000192 0.000001113 0.000000803 18 6 -0.000000016 0.000000417 0.000000237 19 6 -0.000000096 -0.000002492 -0.000001595 20 6 -0.000000030 -0.000000342 -0.000000233 21 6 0.000000430 -0.000000391 -0.000000200 22 6 0.000000335 -0.000001172 -0.000000550 23 6 -0.000000035 -0.000001746 -0.000001061 24 6 -0.000000545 -0.000001634 -0.000001303 25 6 -0.000000637 -0.000000967 -0.000000772 26 6 -0.000000280 0.000000599 0.000000290 27 6 -0.000000789 0.000000009 -0.000000232 28 6 -0.000001053 0.000000118 -0.000000182 29 6 -0.000000755 0.000000723 0.000000244 30 6 -0.000000278 0.000001399 0.000000762 31 6 -0.000000191 0.000001377 0.000000813 32 1 0.000002206 -0.000002353 -0.000000907 33 1 0.000001702 -0.000000033 0.000000394 34 1 -0.000000433 -0.000000349 -0.000000298 35 1 -0.000000272 0.000001772 0.000001052 36 1 0.000000422 0.000001312 0.000000934 37 1 0.000000863 0.000000022 0.000000256 38 1 0.000000809 -0.000001236 -0.000000523 39 1 -0.000000957 -0.000002203 -0.000001639 40 1 -0.000000935 -0.000000905 -0.000000810 41 1 -0.000001055 -0.000000531 -0.000000594 42 1 -0.000000968 0.000000840 0.000000305 43 1 -0.000000080 0.000001920 0.000001175 44 1 0.000001334 0.000000835 0.000000881 45 1 0.000001225 0.000000250 0.000000445 46 1 -0.000001943 0.000000785 0.000000018 47 1 -0.000001944 0.000001900 0.000000697 48 1 -0.000001850 0.000001499 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000001060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000516 RMS 0.000000123 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= -6.09D-11 DEPred=-1.05D-10 R= 5.78D-01 Trust test= 5.78D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00054 0.00178 0.00206 Eigenvalues --- 0.00603 0.00651 0.00865 0.00965 0.01207 Eigenvalues --- 0.01391 0.01538 0.01803 0.01839 0.01869 Eigenvalues --- 0.02030 0.02047 0.02127 0.02151 0.02173 Eigenvalues --- 0.02190 0.02218 0.02226 0.02234 0.02246 Eigenvalues --- 0.02255 0.02284 0.02306 0.02534 0.02668 Eigenvalues --- 0.02824 0.03039 0.03255 0.03514 0.04461 Eigenvalues --- 0.04501 0.04794 0.05185 0.05306 0.05496 Eigenvalues --- 0.05611 0.05822 0.06305 0.06942 0.07403 Eigenvalues --- 0.08014 0.08210 0.09060 0.10635 0.12030 Eigenvalues --- 0.13318 0.13761 0.14082 0.14393 0.14909 Eigenvalues --- 0.15542 0.15706 0.15761 0.15850 0.15936 Eigenvalues --- 0.16009 0.16061 0.16091 0.16223 0.17329 Eigenvalues --- 0.18404 0.19404 0.19927 0.21160 0.21328 Eigenvalues --- 0.21669 0.22015 0.22697 0.22751 0.23172 Eigenvalues --- 0.23395 0.24083 0.24115 0.24536 0.24899 Eigenvalues --- 0.25085 0.25894 0.26306 0.26979 0.27543 Eigenvalues --- 0.28228 0.29616 0.30102 0.30798 0.31778 Eigenvalues --- 0.32393 0.32957 0.33717 0.34143 0.34440 Eigenvalues --- 0.34483 0.34872 0.34959 0.35052 0.35314 Eigenvalues --- 0.35455 0.35532 0.35573 0.35596 0.35670 Eigenvalues --- 0.35841 0.35921 0.36234 0.36437 0.37324 Eigenvalues --- 0.37357 0.37829 0.39969 0.40412 0.41873 Eigenvalues --- 0.42179 0.43376 0.43877 0.44985 0.45787 Eigenvalues --- 0.46307 0.46649 0.47615 0.47763 0.48110 Eigenvalues --- 0.48552 0.49332 0.51732 0.52393 0.52766 Eigenvalues --- 0.54088 0.54676 0.55954 0.57544 0.63834 Eigenvalues --- 0.65699 1.08073 1.27614 Eigenvalue 1 is 2.05D-11 Eigenvector: D76 D65 D75 D74 D63 1 0.24905 -0.24330 0.22777 0.22142 -0.21973 D67 D73 D54 D12 D32 1 -0.20753 0.20014 -0.17910 -0.15729 -0.15620 Eigenvalue 2 is 4.75D-07 Eigenvector: D65 D67 D63 D36 D66 1 0.26686 0.26157 0.26014 -0.21967 0.21859 D68 D64 D38 D37 D33 1 0.21330 0.21187 -0.21124 -0.20016 -0.18361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-9.23325614D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.58593 0.16139 0.01121 0.23919 0.00228 Iteration 1 RMS(Cart)= 0.00029943 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00002 0.00002 3.27562 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00001 0.00001 2.56005 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65378 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 -0.00003 -0.00003 2.73541 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46210 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 -0.00001 -0.00002 2.95525 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84681 0.00000 0.00000 0.00002 0.00002 2.84683 R25 2.06384 0.00000 0.00000 0.00001 0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 -0.00001 -0.00001 2.71265 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00001 0.00001 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 -0.00001 -0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63377 R44 2.63593 0.00000 0.00000 0.00001 0.00001 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61789 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 -0.00001 -0.00001 1.56327 A2 1.86093 0.00000 0.00000 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A79 2.11835 0.00000 0.00000 0.00001 0.00001 2.11836 A80 2.08324 0.00000 0.00000 -0.00001 -0.00001 2.08323 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00001 -0.00006 -0.00006 3.14135 A85 3.14200 0.00000 0.00000 -0.00004 -0.00004 3.14195 D1 0.00022 0.00000 0.00001 0.00000 0.00001 0.00023 D2 3.12768 0.00000 -0.00001 0.00003 0.00001 3.12770 D3 0.00809 0.00000 0.00000 -0.00001 -0.00002 0.00807 D4 -3.11299 0.00000 0.00000 -0.00002 -0.00003 -3.11301 D5 1.26202 0.00000 -0.00001 -0.00007 -0.00008 1.26194 D6 -0.85160 0.00000 -0.00001 -0.00009 -0.00010 -0.85170 D7 -2.95251 0.00000 -0.00001 -0.00007 -0.00008 -2.95259 D8 0.00515 0.00000 0.00000 -0.00005 -0.00005 0.00510 D9 3.08652 0.00000 0.00000 0.00001 0.00000 3.08652 D10 -0.00620 0.00000 0.00000 0.00005 0.00005 -0.00615 D11 -3.14044 0.00000 0.00000 0.00001 0.00001 -3.14043 D12 -3.08116 0.00000 0.00000 -0.00001 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0.00000 -0.00001 -0.00002 -3.13863 D50 2.04323 0.00000 0.00000 0.00010 0.00009 2.04332 D51 -1.06631 0.00000 -0.00001 0.00001 0.00000 -1.06631 D52 -2.13121 0.00000 0.00000 0.00008 0.00008 -2.13113 D53 1.04243 0.00000 -0.00001 0.00000 -0.00001 1.04242 D54 1.00678 0.00000 -0.00001 -0.00009 -0.00010 1.00667 D55 3.10332 0.00000 -0.00001 -0.00009 -0.00010 3.10322 D56 -1.08921 0.00000 -0.00001 -0.00008 -0.00008 -1.08930 D57 -1.13180 0.00000 -0.00001 -0.00009 -0.00010 -1.13191 D58 0.96474 0.00000 -0.00001 -0.00009 -0.00010 0.96464 D59 3.05539 0.00000 -0.00001 -0.00007 -0.00008 3.05531 D60 3.08473 0.00000 -0.00001 -0.00009 -0.00010 3.08463 D61 -1.10190 0.00000 -0.00001 -0.00009 -0.00010 -1.10200 D62 0.98874 0.00000 -0.00001 -0.00007 -0.00008 0.98866 D63 2.36961 0.00000 0.00005 0.00014 0.00019 2.36979 D64 -0.78746 0.00000 0.00003 0.00016 0.00019 -0.78727 D65 -1.76472 0.00000 0.00005 0.00014 0.00019 -1.76453 D66 1.36139 0.00000 0.00003 0.00016 0.00020 1.36159 D67 0.30958 0.00000 0.00005 0.00015 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0.00004 3.13835 D105 -0.02230 0.00000 0.00000 -0.00002 -0.00001 -0.02231 D106 3.10857 0.00000 0.00000 0.00005 0.00005 3.10862 D107 -3.13280 0.00000 0.00000 -0.00010 -0.00010 -3.13290 D108 -0.00193 0.00000 0.00000 -0.00003 -0.00004 -0.00197 D109 3.13925 0.00000 0.00000 0.00003 0.00003 3.13928 D110 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00036 D111 0.00268 0.00000 0.00000 0.00001 0.00001 0.00270 D112 -3.13694 0.00000 0.00000 -0.00001 -0.00001 -3.13694 D113 -3.14047 0.00000 0.00000 -0.00005 -0.00005 -3.14051 D114 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D115 -0.00086 0.00000 0.00000 -0.00003 -0.00003 -0.00088 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00067 0.00000 0.00000 0.00001 0.00001 0.00068 D118 3.14117 0.00000 0.00000 0.00004 0.00004 3.14121 D119 -3.14032 0.00000 0.00000 -0.00002 -0.00002 -3.14035 D120 0.00018 0.00000 0.00000 0.00001 0.00001 0.00018 D121 3.13180 0.00000 0.00000 0.00009 0.00009 3.13188 D122 0.00074 0.00000 0.00000 0.00002 0.00002 0.00077 D123 -0.00872 0.00000 0.00000 0.00006 0.00005 -0.00867 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001393 0.000006 NO RMS Displacement 0.000299 0.000004 NO Predicted change in Energy=-1.550235D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992991 7.926966 6.676468 2 9 0 -2.008219 10.812085 2.835852 3 9 0 2.410378 9.470993 -0.001478 4 8 0 1.072900 8.393454 4.469629 5 7 0 1.117697 11.168399 5.085249 6 7 0 2.150473 10.904996 5.917591 7 7 0 2.702445 12.547513 4.464660 8 7 0 -0.511219 7.358244 6.485927 9 7 0 3.789806 4.283470 11.979469 10 6 0 3.071691 11.756533 5.506811 11 6 0 1.467007 12.142955 4.227763 12 6 0 -0.104951 10.395813 5.144865 13 6 0 -0.064688 9.168904 4.192696 14 6 0 -1.365199 8.319022 4.371582 15 6 0 -1.373433 7.103789 3.432991 16 6 0 -1.499193 7.858902 5.799799 17 6 0 -2.209267 7.235374 8.040008 18 6 0 -0.890843 7.007206 7.765014 19 6 0 2.998065 4.745644 11.269013 20 6 0 0.109872 6.429537 8.681298 21 6 0 -0.108403 6.398991 10.064062 22 6 0 0.832830 5.844448 10.916380 23 6 0 2.017774 5.317358 10.389946 24 6 0 2.251739 5.350269 9.010928 25 6 0 1.301058 5.903601 8.167499 26 6 0 0.061664 9.652679 2.750694 27 6 0 1.187066 9.326215 1.996119 28 6 0 1.311924 9.800791 0.700622 29 6 0 0.351244 10.601375 0.105406 30 6 0 -0.777183 10.933255 0.846830 31 6 0 -0.900410 10.457991 2.141131 32 1 0 4.041995 11.813354 5.979517 33 1 0 0.799322 12.522144 3.467595 34 1 0 0.906253 7.947947 5.319786 35 1 0 -2.219986 8.956431 4.135330 36 1 0 -2.757741 7.021606 8.945209 37 1 0 -1.011767 6.825947 10.485476 38 1 0 0.658152 5.826227 11.985924 39 1 0 3.170743 4.942158 8.606089 40 1 0 1.476091 5.925476 7.098383 41 1 0 1.960693 8.706443 2.428917 42 1 0 0.483525 10.955204 -0.909753 43 1 0 -1.560796 11.556461 0.432945 44 1 0 -0.945780 11.045338 4.899765 45 1 0 -0.211217 10.060929 6.177033 46 1 0 -0.493835 6.482453 3.613971 47 1 0 -2.269675 6.501907 3.599537 48 1 0 -1.364977 7.426212 2.389417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903470 0.000000 3 F 8.727851 5.419683 0.000000 4 O 4.649647 4.244089 4.789648 0.000000 5 N 5.471436 3.867569 5.516068 2.842765 0.000000 6 N 5.991642 5.176916 6.095842 3.092831 1.352332 7 N 7.660257 5.277791 5.431083 4.462246 2.190551 8 N 2.553222 5.243384 7.421985 2.765240 4.374077 9 N 9.348968 12.643007 13.128454 8.981717 10.103103 10 C 7.267327 5.816485 6.000190 4.047371 2.083677 11 C 6.607745 3.973138 5.090757 3.777906 1.344269 12 C 4.096558 3.021134 5.802329 2.419239 1.447518 13 C 4.035653 2.884161 4.879375 1.404322 2.488506 14 C 2.848844 2.997884 5.891152 2.441204 3.846172 15 C 3.717625 3.809329 5.631736 2.953371 5.045467 16 C 1.733383 4.214900 7.179024 2.944615 4.279190 17 C 1.718069 6.317952 9.539633 4.986118 5.938684 18 C 2.539668 6.326316 8.791286 4.078914 5.341433 19 C 8.191766 11.531817 12.235124 7.952635 9.111888 20 C 3.986150 7.606725 9.483321 4.745793 6.033580 21 C 4.704397 8.679385 10.821116 6.055662 7.002796 22 C 6.078704 9.901713 11.612068 6.936546 7.901120 23 C 6.760750 10.171774 11.197702 6.738347 7.948877 24 C 6.292556 9.279560 9.911054 5.592320 7.109687 25 C 4.975543 7.966868 8.982709 4.463817 6.103440 26 C 5.265046 2.374003 3.622694 2.358598 2.977038 27 C 6.429342 3.622541 2.346881 2.646002 3.597384 28 C 7.599622 4.074957 1.344735 4.030278 4.597068 29 C 7.843164 3.614803 2.351429 4.943899 5.070286 30 C 6.923313 2.342294 3.608099 4.795630 4.648662 31 C 5.599488 1.354718 4.065250 3.684856 3.639404 32 H 8.067266 6.891318 6.627303 4.773993 3.125253 33 H 6.767138 3.347489 4.892801 4.257346 2.133258 34 H 4.128574 4.781983 5.735670 0.974174 3.235897 35 H 2.848634 2.275289 6.230428 3.357350 4.115249 36 H 2.454018 7.228676 10.618482 6.048685 6.863978 37 H 4.432384 8.683258 11.343877 6.556930 7.249411 38 H 6.777483 10.756028 12.651183 7.953450 8.738953 39 H 7.115064 9.724882 9.755957 5.781236 7.441599 40 H 4.914943 7.361286 7.990721 3.628200 5.627557 41 H 6.571778 4.511273 2.587194 2.247364 3.718598 42 H 8.877338 4.500980 2.596268 5.987292 6.032219 43 H 7.362472 2.555043 4.506454 5.765049 5.382272 44 H 4.131826 2.333007 6.145286 3.360443 2.075448 45 H 3.541397 3.867421 6.737566 2.710103 2.045604 46 H 4.208479 4.652370 5.517000 2.615097 5.169118 47 H 3.467201 4.385112 6.609514 3.937997 5.954643 48 H 4.613025 3.475227 4.914347 3.347549 5.237857 6 7 8 9 10 6 N 0.000000 7 N 2.261314 0.000000 8 N 4.470689 6.429749 0.000000 9 N 9.125699 11.222705 7.624438 0.000000 10 C 1.320037 1.359438 5.756810 9.912500 0.000000 11 C 2.203448 1.321398 5.648552 11.280773 2.088133 12 C 2.437890 3.601938 3.345195 9.962012 3.474711 13 C 3.300941 4.375612 2.955806 9.967869 4.273124 14 C 4.630049 5.868093 2.474435 10.036916 5.726362 15 C 5.748072 6.878317 3.182543 10.375718 6.760761 16 C 4.755273 6.435793 1.302890 8.885130 6.014179 17 C 6.080963 8.070120 2.305131 7.760281 7.399087 18 C 5.277817 7.382348 1.379640 6.862131 6.584624 19 C 8.203277 10.356436 6.482181 1.159830 9.075294 20 C 5.641973 7.869631 2.463311 5.387527 6.872163 21 C 6.526854 8.778296 3.726322 4.831174 7.719118 22 C 7.234171 9.489533 4.871033 3.508634 8.320378 23 C 7.158302 9.372990 5.079605 2.595304 8.149769 24 C 6.358773 8.524788 4.247532 3.509408 7.347882 25 C 5.549553 7.734110 2.868452 4.832164 6.668674 26 C 3.995079 4.276852 4.420927 11.309188 4.591584 27 C 4.335740 4.332069 5.188011 11.483501 4.667249 28 C 5.398073 4.862716 6.539086 12.798169 5.479157 29 C 6.091871 5.321530 7.209216 13.882831 6.157142 30 C 5.855304 5.272791 6.682130 13.748188 6.099758 31 C 4.875381 4.769219 5.351369 12.526601 5.365780 32 H 2.099239 2.151320 6.390322 9.631312 1.080819 33 H 3.231602 2.148641 6.123211 12.217640 3.147733 34 H 3.263372 5.011342 1.927917 8.129862 4.385137 35 H 5.106297 6.102020 3.316534 10.930905 6.141936 36 H 6.952536 8.967976 3.347873 7.718451 8.259806 37 H 6.892313 9.098457 4.065745 5.634830 8.110019 38 H 8.052676 10.291950 5.827905 3.491045 9.108930 39 H 6.620001 8.672495 4.887679 3.492392 7.486724 40 H 5.161849 7.231308 2.525337 5.645747 6.251422 41 H 4.128014 4.410018 4.938353 10.682761 4.473343 42 H 7.028076 6.028545 8.283943 14.885414 6.965129 43 H 6.654267 5.950809 7.440782 14.657679 6.873433 44 H 3.262276 3.969306 4.037254 10.875240 4.124849 45 H 2.521377 4.195801 2.736772 9.113477 3.755231 46 H 5.644282 6.908316 3.002573 9.652288 6.641667 47 H 6.655695 7.875263 3.486650 10.576485 7.731687 48 H 6.075223 6.861361 4.185083 11.332154 6.939298 11 12 13 14 15 11 C 0.000000 12 C 2.522822 0.000000 13 C 3.345489 1.553561 0.000000 14 C 4.760728 2.549363 1.563851 0.000000 15 C 5.838917 3.921350 2.560209 1.535518 0.000000 16 C 5.442678 2.967957 2.521248 1.506475 2.487527 17 C 7.220287 4.774764 4.810360 3.917153 4.684073 18 C 6.666898 4.354936 4.256399 3.668958 4.359891 19 C 10.326836 8.891474 8.889317 8.909638 9.277612 20 C 7.370137 5.318256 5.261383 4.931494 5.495410 21 C 8.338910 6.338226 6.492093 6.137620 6.787352 22 C 9.209287 7.409774 7.554170 7.334114 7.902826 23 C 9.212200 7.603128 7.587949 7.528293 7.942975 24 C 8.344762 6.779229 6.569868 6.589329 6.879687 25 C 7.380961 5.594027 5.322266 5.229929 5.568565 26 C 3.218415 2.512382 1.526229 2.538082 3.003644 27 C 3.604528 3.567625 2.533097 3.629231 3.682381 28 C 4.236804 4.702434 3.806432 4.778973 4.685169 29 C 4.540398 5.064239 4.350967 5.133768 5.126445 30 C 4.234438 4.383360 3.849078 4.427625 4.659244 31 C 3.577401 3.107899 2.563025 3.125081 3.625373 32 H 3.131748 4.461303 5.201028 6.635779 7.615226 33 H 1.080483 2.855210 3.537866 4.813375 5.837862 34 H 4.370932 2.654276 1.924524 2.489232 3.077266 35 H 4.874053 2.750337 2.166506 1.092139 2.154581 36 H 8.144385 5.732817 5.869396 4.953839 5.683979 37 H 8.577521 6.487556 6.781260 6.303482 7.067216 38 H 10.037149 8.262175 8.510605 8.263545 8.883252 39 H 8.597903 7.242417 6.914581 7.064632 7.216864 40 H 6.848182 5.128338 4.619182 4.608409 4.789917 41 H 3.910139 3.807523 2.725244 3.871124 3.833153 42 H 5.363959 6.108814 5.433819 6.185446 6.094351 43 H 4.890011 5.066436 4.698351 5.102170 5.372306 44 H 2.734573 1.090390 2.190268 2.808503 4.227307 45 H 3.309218 1.090327 2.180544 2.761443 4.198237 46 H 6.021870 4.220102 2.781387 2.169386 1.092019 47 H 6.795505 4.715568 3.510938 2.171644 1.092360 48 H 5.800630 4.242487 2.824809 2.173957 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431364 0.000000 18 C 2.226555 1.365988 0.000000 19 C 7.734986 6.613739 5.702305 0.000000 20 C 3.596555 2.537525 1.474689 4.227697 0.000000 21 C 4.716946 3.034792 2.503550 3.719624 1.400220 22 C 5.972919 4.411638 3.775469 2.453561 2.420866 23 C 6.316483 5.202776 4.266839 1.435474 2.792224 24 C 5.538418 4.939320 3.764780 2.453879 2.420965 25 C 4.155791 3.756628 2.486839 3.720227 1.399829 26 C 3.866646 6.243183 5.748844 10.259786 6.750039 27 C 4.882312 7.241221 6.555582 10.499900 7.364964 28 C 6.137990 8.535030 7.909611 11.835898 8.746512 29 C 6.585696 8.991334 8.551633 12.881047 9.539833 30 C 5.874083 8.213830 7.955379 12.694917 9.080156 31 C 4.527655 6.848001 6.598187 11.451954 7.747444 32 H 6.809901 8.017593 7.114770 8.889380 7.193517 33 H 5.698085 7.609763 7.192983 11.232566 8.048471 34 H 2.454487 4.196884 3.177057 7.072746 3.773533 35 H 2.120040 4.267161 4.329054 9.790211 5.699057 36 H 3.489787 1.079773 2.208704 6.611306 2.939965 37 H 4.822878 2.753534 2.729174 4.584795 2.161082 38 H 6.859595 5.077208 4.648675 2.675222 3.403697 39 H 6.179883 5.875695 4.633391 2.675743 3.403951 40 H 3.778461 4.022978 2.686431 4.593752 2.150872 41 H 4.904282 7.144015 6.284314 9.742247 6.906671 42 H 7.650904 10.059149 9.629494 13.899780 10.611763 43 H 6.517581 8.772669 8.654698 13.586421 9.854532 44 H 3.357038 5.096406 4.951685 9.788125 6.059704 45 H 2.578781 3.930221 3.508390 8.029944 4.422832 46 H 2.771859 4.806184 4.202873 8.591248 5.103437 47 H 2.697449 4.501045 4.416752 9.468601 5.611753 48 H 3.440340 5.716505 5.412709 10.250308 6.538831 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789118 2.426575 1.399112 0.000000 25 C 2.414321 2.789102 2.407621 1.386126 0.000000 26 C 8.006296 9.042995 8.998865 7.905548 6.703242 27 C 8.679780 9.582236 9.339023 8.133217 7.057847 28 C 10.062981 10.965579 10.699646 9.473732 8.422735 29 C 10.818786 11.821060 11.682035 10.511628 9.379156 30 C 10.293891 11.396664 11.420209 10.343916 9.121880 31 C 8.937315 10.064487 10.148146 9.122444 7.868038 32 H 7.951392 8.384461 8.108472 7.359751 6.872058 33 H 9.046012 10.003857 10.065412 9.180079 8.133015 34 H 5.092833 5.979295 5.819107 4.709862 3.527703 35 H 6.793317 8.061438 8.385803 7.534732 6.162459 36 H 2.942528 4.261856 5.272312 5.281342 4.281193 37 H 1.084411 2.133438 3.385718 3.873292 3.401896 38 H 2.146909 1.083867 2.157467 3.408322 3.872943 39 H 3.873093 3.408432 2.156910 1.083982 2.147663 40 H 3.395598 3.872654 3.390813 2.142503 1.083569 41 H 8.240203 9.027742 8.652581 7.394017 6.420464 42 H 11.896809 12.887951 12.720945 11.530906 10.420343 43 H 11.021223 12.176164 12.283097 11.253179 9.998418 44 H 6.997121 8.149379 8.469623 7.717487 6.493367 45 H 5.341287 6.428853 6.724471 6.023905 4.851010 46 H 6.462136 7.449314 7.319800 6.160127 4.928623 47 H 6.817021 7.974584 8.117576 7.145111 5.828754 48 H 7.844383 8.946589 8.938610 7.825253 6.543112 26 27 28 29 30 26 C 0.000000 27 C 1.393732 0.000000 28 C 2.405802 1.385326 0.000000 29 C 2.825142 2.428874 1.384963 0.000000 30 C 2.442997 2.785986 2.380802 1.390396 0.000000 31 C 1.394876 2.378970 2.720552 2.394029 1.384296 32 H 5.562091 5.495811 6.274587 7.042423 7.095318 33 H 3.048264 3.539710 3.914673 3.898005 3.446498 34 H 3.196823 3.609049 4.993423 5.876944 5.635011 35 H 2.758244 4.039922 4.998456 5.055428 4.099238 36 H 7.296822 8.316404 9.605169 10.031084 9.209091 37 H 8.304789 9.118957 10.487736 11.129129 10.479910 38 H 10.014341 10.598390 11.982597 12.807925 12.337801 39 H 8.132714 8.175979 9.463505 10.594240 10.568134 40 H 5.898733 6.138539 7.481736 8.487111 8.320878 41 H 2.145976 1.081633 2.146044 3.402910 3.867513 42 H 3.908120 3.404801 2.147608 1.083162 2.162278 43 H 3.410092 3.868884 3.377359 2.162261 1.083392 44 H 2.751900 3.991939 4.927366 4.986507 4.057989 45 H 3.461349 4.469345 5.690230 6.121528 5.430685 46 H 3.332291 3.678295 4.770717 5.476286 5.248523 47 H 4.010367 4.743071 5.666940 5.990310 5.426028 48 H 2.668892 3.205872 3.956824 4.271274 3.876136 31 32 33 34 35 31 C 0.000000 32 H 6.402936 0.000000 33 H 2.984848 4.162580 0.000000 34 H 4.434884 5.020906 4.936124 0.000000 35 H 2.823613 7.125689 4.719788 3.491897 0.000000 36 H 7.845629 8.831341 8.538903 5.237046 5.212261 37 H 9.101222 8.409423 9.218316 5.623348 6.806108 38 H 10.991010 9.130882 10.835920 7.000047 8.928252 39 H 9.423077 7.407516 9.459595 4.996246 8.072300 40 H 7.125012 6.519420 7.560203 2.752910 5.623821 41 H 3.366994 5.156692 4.121554 3.169272 4.522435 42 H 3.386796 7.801357 4.660065 6.930328 6.062749 43 H 2.135567 7.888075 3.963812 6.556594 4.571908 44 H 2.820833 5.160777 2.697674 3.633218 2.563493 45 H 4.113533 4.604326 3.797344 2.539351 3.069792 46 H 4.259045 7.388374 6.178313 2.649098 3.061370 47 H 4.433107 8.585625 6.758654 3.890605 2.512814 48 H 3.077199 7.833976 5.640495 3.744029 2.474030 36 37 38 39 40 36 H 0.000000 37 H 2.336478 0.000000 38 H 4.726860 2.457522 0.000000 39 H 6.291742 4.957232 4.303252 0.000000 40 H 4.747377 4.297986 4.956504 2.472233 0.000000 41 H 8.219754 8.790900 10.066213 7.334270 5.456422 42 H 11.095011 12.212203 13.879315 11.572774 9.508607 43 H 9.718860 11.123515 13.085513 11.529820 9.238980 44 H 5.986588 7.000556 8.945690 8.242051 6.075555 45 H 4.835810 5.446895 7.240975 6.598468 4.560468 46 H 5.817049 6.899553 8.476279 6.381448 4.041282 47 H 5.393005 7.007388 8.908434 7.556224 5.158000 48 H 6.714306 8.125962 9.937100 8.086426 5.700723 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950495 2.518650 0.000000 44 H 4.474719 5.983438 4.537838 0.000000 45 H 4.538745 7.176694 6.087079 1.772021 0.000000 46 H 3.517839 6.436211 6.083001 4.762084 4.410743 47 H 4.911858 6.909824 6.006525 4.907755 4.852564 48 H 3.563795 5.172549 4.574395 4.424438 4.755937 46 47 48 46 H 0.000000 47 H 1.776006 0.000000 48 H 1.774571 1.771217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319432 0.0729806 0.0655449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4946975921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4522424092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000126 -0.000117 0.000126 Rot= 1.000000 0.000004 0.000000 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3665 3515. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3665 3515. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005808 0.000001960 0.000000201 2 9 0.000004932 0.000003573 0.000001003 3 9 -0.000000759 0.000000425 -0.000000114 4 8 -0.000000191 -0.000002481 0.000007829 5 7 0.000009519 0.000010798 0.000001974 6 7 0.000002701 -0.000006389 -0.000003156 7 7 -0.000000050 0.000001802 -0.000001198 8 7 -0.000003700 -0.000001645 -0.000000242 9 7 0.000000823 -0.000005153 -0.000003621 10 6 -0.000000125 -0.000003509 0.000004089 11 6 0.000003562 -0.000006000 -0.000005062 12 6 -0.000009026 -0.000001595 0.000002525 13 6 0.000001253 0.000006175 -0.000009558 14 6 -0.000007051 -0.000001947 0.000004001 15 6 0.000002143 0.000006526 -0.000000041 16 6 -0.000003188 0.000005492 -0.000003956 17 6 0.000001060 -0.000001410 0.000001229 18 6 0.000000758 0.000003598 0.000002473 19 6 0.000000177 -0.000000276 0.000004384 20 6 0.000002091 -0.000000193 -0.000001137 21 6 -0.000000307 -0.000002734 -0.000002085 22 6 0.000000462 -0.000000788 0.000001641 23 6 -0.000001183 -0.000002604 -0.000005728 24 6 0.000000999 -0.000002916 -0.000000135 25 6 -0.000003698 0.000002684 -0.000000281 26 6 -0.000006857 -0.000000806 0.000001570 27 6 0.000000511 0.000001829 -0.000001973 28 6 -0.000000935 -0.000000682 0.000001660 29 6 -0.000001098 0.000000472 -0.000001054 30 6 -0.000000116 0.000000746 0.000001737 31 6 -0.000002334 -0.000001187 0.000002411 32 1 0.000002600 -0.000001307 -0.000001825 33 1 0.000002168 -0.000000163 0.000001595 34 1 0.000002719 -0.000000769 -0.000000648 35 1 0.000000484 -0.000000676 0.000001939 36 1 -0.000000655 0.000001338 -0.000000118 37 1 0.000001791 -0.000000433 0.000000835 38 1 0.000001734 -0.000000593 -0.000000567 39 1 -0.000001620 -0.000002586 -0.000001784 40 1 -0.000001501 -0.000002178 -0.000000144 41 1 -0.000000176 -0.000000537 -0.000001262 42 1 -0.000001583 0.000001357 0.000000983 43 1 0.000000720 0.000002209 0.000000447 44 1 0.000000793 0.000000434 0.000000931 45 1 0.000003868 -0.000000557 -0.000000473 46 1 -0.000002509 -0.000001483 -0.000000947 47 1 -0.000002904 0.000001538 0.000000386 48 1 -0.000002110 0.000000641 0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010798 RMS 0.000003013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007802 RMS 0.000001503 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= 3.19D-09 DEPred=-1.55D-10 R=-2.06D+01 Trust test=-2.06D+01 RLast= 8.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00152 0.00214 0.00244 Eigenvalues --- 0.00525 0.00574 0.00906 0.00939 0.01198 Eigenvalues --- 0.01304 0.01509 0.01727 0.01841 0.01930 Eigenvalues --- 0.02016 0.02091 0.02102 0.02144 0.02162 Eigenvalues --- 0.02195 0.02206 0.02212 0.02236 0.02245 Eigenvalues --- 0.02266 0.02273 0.02317 0.02354 0.02507 Eigenvalues --- 0.02618 0.02891 0.03072 0.03384 0.04208 Eigenvalues --- 0.04578 0.04808 0.05064 0.05275 0.05364 Eigenvalues --- 0.05592 0.05717 0.05854 0.06447 0.06495 Eigenvalues --- 0.07377 0.07850 0.08310 0.08832 0.11893 Eigenvalues --- 0.13032 0.13468 0.13851 0.14471 0.14707 Eigenvalues --- 0.15416 0.15501 0.15746 0.15902 0.15933 Eigenvalues --- 0.16003 0.16028 0.16058 0.16481 0.16710 Eigenvalues --- 0.18203 0.18491 0.19131 0.20530 0.21524 Eigenvalues --- 0.21794 0.21842 0.22176 0.22413 0.22962 Eigenvalues --- 0.23167 0.23569 0.23698 0.24529 0.24826 Eigenvalues --- 0.24993 0.25132 0.25686 0.26204 0.26696 Eigenvalues --- 0.27483 0.28086 0.28974 0.30267 0.30534 Eigenvalues --- 0.31384 0.33026 0.33084 0.34162 0.34212 Eigenvalues --- 0.34398 0.34596 0.34616 0.34804 0.35275 Eigenvalues --- 0.35339 0.35515 0.35554 0.35593 0.35632 Eigenvalues --- 0.35692 0.35874 0.36049 0.36100 0.36546 Eigenvalues --- 0.37169 0.38026 0.38807 0.40414 0.41162 Eigenvalues --- 0.42166 0.43222 0.43503 0.44221 0.44834 Eigenvalues --- 0.45849 0.46443 0.46560 0.47192 0.47339 Eigenvalues --- 0.48099 0.48615 0.49223 0.49526 0.51949 Eigenvalues --- 0.52750 0.53672 0.54288 0.55133 0.60695 Eigenvalues --- 0.63922 0.66807 1.26957 Eigenvalue 1 is 2.98D-09 Eigenvector: D12 D30 D32 D24 D22 1 -0.26190 -0.22834 -0.20848 0.20411 -0.19481 D54 D31 D60 D10 D57 1 -0.17586 -0.16108 -0.15952 -0.15842 -0.15480 Eigenvalue 2 is 1.77D-06 Eigenvector: D19 D18 D17 D73 D74 1 -0.35478 -0.34477 -0.30088 0.29806 0.28312 D75 D76 D13 D12 D16 1 0.28029 0.26535 0.20034 0.14509 -0.14263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-1.38593213D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03258 0.64346 0.59024 -0.09963 -0.16665 Iteration 1 RMS(Cart)= 0.00031172 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27562 0.00000 -0.00002 0.00000 -0.00002 3.27560 R2 3.24668 0.00000 0.00000 -0.00001 -0.00001 3.24667 R3 2.56005 0.00000 -0.00001 0.00000 -0.00001 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65378 0.00001 0.00001 -0.00001 0.00001 2.65379 R6 1.84092 0.00000 0.00000 -0.00001 -0.00002 1.84091 R7 2.55554 0.00000 0.00000 -0.00001 0.00000 2.55553 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54029 R9 2.73541 0.00001 0.00003 0.00000 0.00003 2.73545 R10 2.49451 0.00000 0.00000 0.00000 -0.00001 2.49450 R11 2.56897 0.00000 0.00001 0.00001 0.00002 2.56899 R12 2.49708 0.00000 0.00000 0.00000 -0.00001 2.49708 R13 2.46210 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00001 0.00001 2.60715 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04246 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00001 0.00001 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95525 0.00000 0.00002 0.00000 0.00001 2.95526 R22 2.88415 0.00000 -0.00002 -0.00001 -0.00003 2.88412 R23 2.90171 0.00000 -0.00001 0.00001 0.00000 2.90171 R24 2.84683 0.00000 -0.00002 -0.00001 -0.00003 2.84680 R25 2.06384 0.00000 -0.00001 0.00001 0.00000 2.06384 R26 2.06362 0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71265 0.00000 0.00001 -0.00001 0.00000 2.71265 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 -0.00001 0.00000 -0.00001 2.64529 R35 2.61840 0.00000 0.00000 -0.00001 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 -0.00001 -0.00001 2.64496 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 -0.00001 -0.00001 2.64393 R40 2.61940 0.00000 0.00001 0.00000 0.00001 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00000 0.00001 0.00000 0.00001 2.63378 R44 2.63593 0.00000 -0.00001 0.00000 -0.00001 2.63592 R45 2.61789 0.00000 -0.00001 0.00000 -0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00001 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00001 0.00000 0.00000 1.56327 A2 1.86090 0.00001 0.00004 -0.00001 0.00002 1.86092 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11268 0.00000 -0.00001 -0.00001 -0.00002 2.11266 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12272 0.00000 0.00001 0.00002 0.00003 2.12275 A11 2.15141 0.00000 -0.00002 -0.00001 -0.00003 2.15138 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95452 -0.00001 -0.00002 0.00002 0.00001 1.95453 A16 1.90090 0.00000 0.00001 -0.00001 0.00000 1.90090 A17 1.86005 0.00000 -0.00002 -0.00001 -0.00003 1.86002 A18 1.93120 0.00000 0.00002 0.00000 0.00002 1.93122 A19 1.91789 0.00000 -0.00002 -0.00002 -0.00004 1.91785 A20 1.89715 0.00000 0.00003 0.00002 0.00004 1.89719 A21 1.91369 0.00000 -0.00003 -0.00001 -0.00004 1.91365 A22 1.92944 0.00000 -0.00001 -0.00002 -0.00003 1.92942 A23 1.86950 0.00000 0.00002 0.00000 0.00002 1.86953 A24 1.91509 0.00000 0.00001 0.00000 0.00001 1.91510 A25 1.90804 0.00000 0.00000 0.00002 0.00003 1.90807 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94404 0.00000 -0.00001 0.00000 -0.00001 1.94403 A28 1.92666 0.00000 0.00000 0.00001 0.00001 1.92667 A29 1.88489 0.00000 0.00001 -0.00001 0.00000 1.88489 A30 1.91485 0.00000 0.00002 0.00000 0.00002 1.91486 A31 1.90231 0.00000 -0.00001 0.00000 -0.00001 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92269 0.00000 0.00003 0.00000 0.00004 1.92273 A34 1.92545 0.00000 -0.00001 0.00000 -0.00001 1.92544 A35 1.92873 0.00000 0.00000 0.00001 0.00001 1.92875 A36 1.89874 0.00000 -0.00001 -0.00001 -0.00002 1.89872 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89090 0.00000 -0.00001 -0.00001 -0.00002 1.89088 A39 1.98475 0.00000 0.00000 0.00000 0.00000 1.98475 A40 2.14616 0.00000 0.00001 -0.00002 -0.00001 2.14615 A41 2.15218 0.00000 0.00000 0.00001 0.00001 2.15219 A42 1.92596 0.00000 0.00000 0.00001 0.00000 1.92597 A43 2.10984 0.00000 -0.00001 -0.00002 -0.00003 2.10981 A44 2.24716 0.00000 0.00001 0.00001 0.00003 2.24719 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08174 0.00000 0.00000 0.00001 0.00001 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00001 0.00000 0.00001 2.11339 A49 2.09044 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07936 0.00000 0.00000 -0.00001 -0.00001 2.07935 A51 2.10633 0.00000 0.00000 0.00000 0.00001 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00001 2.10023 A53 2.07649 0.00000 -0.00001 -0.00001 -0.00001 2.07648 A54 2.08799 0.00000 0.00000 0.00001 0.00001 2.08800 A55 2.09931 0.00000 0.00000 -0.00001 -0.00001 2.09930 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00001 0.00001 2.09298 A59 2.09836 0.00000 0.00000 -0.00001 -0.00001 2.09835 A60 2.08799 0.00000 0.00000 0.00001 0.00000 2.08799 A61 2.09558 0.00000 0.00000 0.00000 0.00001 2.09559 A62 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A63 2.10630 0.00000 0.00001 0.00000 0.00001 2.10631 A64 2.08521 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 -0.00001 2.09166 A66 2.09917 0.00000 0.00000 -0.00001 0.00000 2.09917 A67 2.13979 0.00000 -0.00001 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00001 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00001 0.00001 0.00001 2.08878 A71 2.10136 0.00000 -0.00001 0.00000 -0.00001 2.10135 A72 2.06901 0.00000 0.00000 0.00001 0.00000 2.06902 A73 2.07601 0.00000 0.00000 -0.00001 0.00000 2.07600 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10239 0.00000 0.00001 0.00000 0.00001 2.10240 A77 2.11871 0.00000 -0.00001 0.00000 -0.00001 2.11870 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11836 0.00000 -0.00001 -0.00001 -0.00002 2.11834 A80 2.08323 0.00000 0.00001 0.00001 0.00001 2.08324 A81 2.08382 0.00000 0.00000 0.00001 0.00001 2.08383 A82 2.05165 0.00000 0.00000 -0.00001 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 -0.00001 2.14767 A84 3.14135 0.00000 0.00005 -0.00005 0.00000 3.14136 A85 3.14195 0.00000 0.00005 -0.00005 0.00001 3.14196 D1 0.00023 0.00000 -0.00002 0.00000 -0.00002 0.00021 D2 3.12770 0.00000 -0.00002 0.00000 -0.00001 3.12769 D3 0.00807 0.00000 0.00003 0.00001 0.00004 0.00811 D4 -3.11301 0.00000 0.00003 -0.00004 -0.00001 -3.11302 D5 1.26194 0.00000 0.00009 -0.00002 0.00007 1.26201 D6 -0.85170 0.00000 0.00011 -0.00001 0.00010 -0.85160 D7 -2.95259 0.00000 0.00010 0.00000 0.00010 -2.95249 D8 0.00510 0.00000 0.00005 0.00001 0.00006 0.00516 D9 3.08652 0.00000 -0.00001 -0.00009 -0.00009 3.08643 D10 -0.00615 0.00000 -0.00005 0.00001 -0.00005 -0.00619 D11 -3.14043 0.00000 -0.00001 0.00000 0.00000 -3.14044 D12 -3.08116 0.00000 0.00001 0.00012 0.00012 -3.08104 D13 0.06774 0.00000 0.00005 0.00011 0.00017 0.06790 D14 -1.58405 0.00000 -0.00001 -0.00005 -0.00005 -1.58410 D15 2.55749 0.00000 -0.00003 -0.00006 -0.00008 2.55740 D16 0.51370 0.00000 -0.00005 -0.00006 -0.00011 0.51358 D17 1.48432 0.00000 -0.00007 -0.00016 -0.00024 1.48409 D18 -0.65733 0.00000 -0.00009 -0.00017 -0.00027 -0.65759 D19 -2.70111 0.00000 -0.00012 -0.00018 -0.00030 -2.70141 D20 -0.00260 0.00000 -0.00003 -0.00003 -0.00005 -0.00265 D21 3.13202 0.00000 -0.00001 -0.00001 -0.00002 3.13200 D22 -0.00091 0.00000 0.00000 0.00003 0.00003 -0.00088 D23 -3.13540 0.00000 -0.00002 0.00001 -0.00001 -3.13540 D24 0.00419 0.00000 0.00003 -0.00002 0.00001 0.00420 D25 3.13814 0.00000 -0.00002 -0.00002 -0.00003 3.13810 D26 -0.00848 0.00000 0.00001 -0.00001 0.00000 -0.00849 D27 -3.13590 0.00000 0.00000 -0.00001 -0.00001 -3.13591 D28 0.01511 0.00000 0.00002 0.00002 0.00003 0.01514 D29 -3.13633 0.00000 -0.00004 0.00002 -0.00003 -3.13635 D30 0.95103 0.00000 0.00016 0.00002 0.00018 0.95122 D31 3.07331 0.00000 0.00014 -0.00001 0.00014 3.07344 D32 -1.09361 0.00000 0.00015 0.00001 0.00016 -1.09344 D33 3.07538 0.00000 0.00018 0.00003 0.00020 3.07558 D34 -1.08553 0.00000 0.00015 0.00000 0.00015 -1.08537 D35 1.03075 0.00000 0.00016 0.00002 0.00018 1.03093 D36 -1.11265 0.00000 0.00021 0.00004 0.00024 -1.11240 D37 1.00963 0.00000 0.00019 0.00001 0.00020 1.00982 D38 3.12590 0.00000 0.00020 0.00003 0.00022 3.12612 D39 -1.04167 0.00000 -0.00001 -0.00001 -0.00003 -1.04170 D40 1.09010 0.00000 -0.00001 -0.00001 -0.00001 1.09009 D41 -3.12999 0.00000 0.00000 -0.00001 -0.00001 -3.13000 D42 3.12871 0.00000 0.00002 0.00001 0.00003 3.12873 D43 -1.02271 0.00000 0.00003 0.00002 0.00004 -1.02267 D44 1.04039 0.00000 0.00003 0.00002 0.00005 1.04044 D45 1.02418 0.00000 0.00001 -0.00002 -0.00001 1.02417 D46 -3.12724 0.00000 0.00002 -0.00002 0.00000 -3.12724 D47 -1.06414 0.00000 0.00002 -0.00001 0.00001 -1.06413 D48 -0.02900 0.00000 -0.00006 -0.00008 -0.00014 -0.02914 D49 -3.13863 0.00000 0.00002 -0.00006 -0.00004 -3.13867 D50 2.04332 0.00000 -0.00008 -0.00008 -0.00016 2.04316 D51 -1.06631 0.00000 0.00000 -0.00006 -0.00006 -1.06637 D52 -2.13113 0.00000 -0.00007 -0.00006 -0.00013 -2.13126 D53 1.04242 0.00000 0.00002 -0.00004 -0.00003 1.04240 D54 1.00667 0.00000 0.00010 0.00005 0.00016 1.00683 D55 3.10322 0.00000 0.00010 0.00004 0.00015 3.10337 D56 -1.08930 0.00000 0.00008 0.00004 0.00012 -1.08917 D57 -1.13191 0.00000 0.00010 0.00004 0.00015 -1.13176 D58 0.96464 0.00000 0.00010 0.00003 0.00014 0.96478 D59 3.05531 0.00000 0.00008 0.00003 0.00011 3.05542 D60 3.08463 0.00000 0.00010 0.00004 0.00014 3.08477 D61 -1.10200 0.00000 0.00010 0.00003 0.00013 -1.10187 D62 0.98866 0.00000 0.00008 0.00003 0.00011 0.98877 D63 2.36979 0.00000 -0.00021 -0.00003 -0.00024 2.36955 D64 -0.78727 0.00000 -0.00021 -0.00003 -0.00023 -0.78750 D65 -1.76453 0.00000 -0.00021 -0.00002 -0.00024 -1.76477 D66 1.36159 0.00000 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-0.00003 -3.14039 D85 0.00731 0.00000 -0.00003 -0.00002 -0.00006 0.00725 D86 3.13922 0.00000 -0.00003 0.00000 -0.00004 3.13918 D87 -3.11592 0.00000 -0.00002 -0.00001 -0.00003 -3.11595 D88 0.01598 0.00000 -0.00001 0.00001 0.00000 0.01598 D89 3.13806 0.00000 0.00002 0.00003 0.00006 3.13812 D90 0.00047 0.00000 0.00002 0.00002 0.00004 0.00051 D91 0.00614 0.00000 0.00002 0.00001 0.00004 0.00617 D92 -3.13146 0.00000 0.00002 0.00000 0.00002 -3.13144 D93 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14147 D94 0.00300 0.00000 0.00001 -0.00002 -0.00001 0.00299 D95 -0.00411 0.00000 0.00001 0.00000 0.00001 -0.00410 D96 3.14059 0.00000 0.00002 -0.00001 0.00001 3.14060 D97 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 D98 -3.13518 0.00000 0.00001 -0.00001 0.00001 -3.13517 D99 3.13849 0.00000 -0.00003 -0.00001 -0.00004 3.13845 D100 0.00331 0.00000 0.00001 0.00000 0.00001 0.00331 D101 -3.10962 0.00000 0.00007 0.00003 0.00009 -3.10953 D102 0.02700 0.00000 0.00005 0.00001 0.00006 0.02706 D103 0.00173 0.00000 -0.00002 0.00001 0.00000 0.00172 D104 3.13835 0.00000 -0.00003 0.00000 -0.00003 3.13831 D105 -0.02231 0.00000 0.00001 -0.00001 0.00000 -0.02232 D106 3.10862 0.00000 -0.00005 -0.00002 -0.00007 3.10855 D107 -3.13290 0.00000 0.00009 0.00000 0.00010 -3.13280 D108 -0.00197 0.00000 0.00003 -0.00001 0.00003 -0.00194 D109 3.13928 0.00000 -0.00003 -0.00001 -0.00004 3.13924 D110 -0.00036 0.00000 -0.00001 -0.00001 -0.00002 -0.00038 D111 0.00270 0.00000 -0.00001 0.00000 -0.00001 0.00269 D112 -3.13694 0.00000 0.00000 0.00001 0.00001 -3.13693 D113 -3.14051 0.00000 0.00004 0.00000 0.00004 -3.14047 D114 0.00052 0.00000 0.00001 0.00002 0.00003 0.00055 D115 -0.00088 0.00000 0.00003 -0.00001 0.00002 -0.00086 D116 3.14015 0.00000 -0.00001 0.00001 0.00001 3.14016 D117 0.00068 0.00000 -0.00001 0.00002 0.00001 0.00068 D118 3.14121 0.00000 -0.00004 0.00002 -0.00002 3.14119 D119 -3.14035 0.00000 0.00002 -0.00001 0.00002 -3.14033 D120 0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00017 D121 3.13188 0.00000 -0.00008 -0.00002 -0.00010 3.13179 D122 0.00077 0.00000 -0.00002 -0.00001 -0.00003 0.00074 D123 -0.00867 0.00000 -0.00005 -0.00002 -0.00007 -0.00874 D124 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001489 0.000006 NO RMS Displacement 0.000312 0.000004 NO Predicted change in Energy=-3.527127D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992823 7.927319 6.676631 2 9 0 -2.008313 10.811864 2.835757 3 9 0 2.410646 9.471336 -0.001266 4 8 0 1.072972 8.393602 4.469750 5 7 0 1.117573 11.168695 5.085056 6 7 0 2.150453 10.905497 5.917331 7 7 0 2.702155 12.547798 4.464048 8 7 0 -0.511159 7.358202 6.486001 9 7 0 3.789493 4.282682 11.979472 10 6 0 3.071557 11.757046 5.506330 11 6 0 1.466731 12.143095 4.227343 12 6 0 -0.104968 10.395921 5.144855 13 6 0 -0.064651 9.168976 4.192730 14 6 0 -1.365109 8.319008 4.371663 15 6 0 -1.373241 7.103727 3.433133 16 6 0 -1.499089 7.858977 5.799894 17 6 0 -2.209153 7.235649 8.040156 18 6 0 -0.890769 7.007292 7.765131 19 6 0 2.997834 4.745030 11.269041 20 6 0 0.109889 6.429484 8.681393 21 6 0 -0.108356 6.398949 10.064162 22 6 0 0.832817 5.844266 10.916455 23 6 0 2.017644 5.316952 10.389996 24 6 0 2.251574 5.349827 9.010977 25 6 0 1.300976 5.903353 8.167574 26 6 0 0.061679 9.652658 2.750713 27 6 0 1.187186 9.326349 1.996223 28 6 0 1.312074 9.800938 0.700739 29 6 0 0.351311 10.601368 0.105440 30 6 0 -0.777215 10.933086 0.846780 31 6 0 -0.900461 10.457832 2.141086 32 1 0 4.041910 11.814051 5.978919 33 1 0 0.798941 12.522101 3.467179 34 1 0 0.906312 7.948075 5.319884 35 1 0 -2.219940 8.956338 4.135352 36 1 0 -2.757647 7.022024 8.945379 37 1 0 -1.011635 6.826049 10.485615 38 1 0 0.658165 5.826090 11.986004 39 1 0 3.170480 4.941538 8.606100 40 1 0 1.475987 5.925188 7.098454 41 1 0 1.960888 8.706712 2.429078 42 1 0 0.483603 10.955213 -0.909711 43 1 0 -1.560876 11.556184 0.432821 44 1 0 -0.945926 11.045324 4.899865 45 1 0 -0.210993 10.061025 6.177044 46 1 0 -0.493692 6.482362 3.614231 47 1 0 -2.269520 6.501869 3.599610 48 1 0 -1.364676 7.426085 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903281 0.000000 3 F 8.727873 5.419678 0.000000 4 O 4.649562 4.244083 4.789663 0.000000 5 N 5.471287 3.867537 5.515772 2.842839 0.000000 6 N 5.991608 5.176891 6.095434 3.092907 1.352330 7 N 7.660099 5.277623 5.430343 4.462244 2.190543 8 N 2.553211 5.243427 7.422056 2.765283 4.374388 9 N 9.348975 12.643271 13.128650 8.981931 10.103925 10 C 7.267263 5.816392 5.999574 4.047418 2.083670 11 C 6.607526 3.972986 5.090226 3.777897 1.344262 12 C 4.096345 3.021203 5.802218 2.419213 1.447536 13 C 4.035550 2.884143 4.879357 1.404326 2.488529 14 C 2.848815 2.997841 5.891239 2.441193 3.846213 15 C 3.717744 3.809258 5.631916 2.953356 5.045490 16 C 1.733371 4.214850 7.179080 2.944589 4.279269 17 C 1.718065 6.317866 9.539671 4.986081 5.938735 18 C 2.539668 6.326326 8.791347 4.078930 5.341677 19 C 8.191775 11.532054 12.235301 7.952831 9.112657 20 C 3.986152 7.606806 9.483403 4.745864 6.034003 21 C 4.704406 8.679487 10.821173 6.055710 7.003204 22 C 6.078712 9.901855 11.612141 6.936627 7.901635 23 C 6.760760 10.171967 11.197843 6.738508 7.949554 24 C 6.292562 9.279754 9.911240 5.592532 7.110418 25 C 4.975546 7.967004 8.982863 4.463992 6.104046 26 C 5.264941 2.373996 3.622694 2.358606 2.976985 27 C 6.429306 3.622539 2.346878 2.646016 3.597218 28 C 7.599597 4.074953 1.344734 4.030287 4.596829 29 C 7.843106 3.614798 2.351428 4.943908 5.070069 30 C 6.923201 2.342290 3.608096 4.795632 4.648518 31 C 5.599342 1.354711 4.065252 3.684855 3.639333 32 H 8.067276 6.891230 6.626610 4.774061 3.125255 33 H 6.766836 3.347280 4.892328 4.257317 2.133252 34 H 4.128492 4.781968 5.735677 0.974165 3.236073 35 H 2.848565 2.275239 6.230502 3.357344 4.115271 36 H 2.453994 7.228545 10.618514 6.048646 6.863985 37 H 4.432410 8.683341 11.343907 6.556938 7.249698 38 H 6.777486 10.756164 12.651231 7.953506 8.739425 39 H 7.115058 9.725096 9.756186 5.781494 7.442423 40 H 4.914950 7.361423 7.990919 3.628440 5.628197 41 H 6.571789 4.511276 2.587181 2.247393 3.718435 42 H 8.877289 4.500970 2.596278 5.987304 6.031976 43 H 7.362356 2.555056 4.506441 5.765057 5.382149 44 H 4.131421 2.333176 6.145331 3.360443 2.075462 45 H 3.541308 3.867599 6.737377 2.709930 2.045595 46 H 4.208544 4.652384 5.517333 2.615183 5.169257 47 H 3.467439 4.384947 6.609690 3.938026 5.954680 48 H 4.613160 3.475180 4.914475 3.347460 5.237795 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471115 6.430054 0.000000 9 N 9.126757 11.223906 7.624478 0.000000 10 C 1.320034 1.359448 5.757208 9.913784 0.000000 11 C 2.203448 1.321395 5.648786 11.281703 2.088135 12 C 2.437890 3.601945 3.345355 9.962455 3.474713 13 C 3.300975 4.375530 2.955903 9.968132 4.273108 14 C 4.630139 5.868035 2.474429 10.036962 5.726393 15 C 5.748140 6.878194 3.182443 10.375550 6.760751 16 C 4.755442 6.435836 1.302891 8.885166 6.014310 17 C 6.081146 8.070219 2.305125 7.760282 7.399270 18 C 5.278200 7.382646 1.379644 6.862144 6.585011 19 C 8.204280 10.357536 6.482220 1.159829 9.076488 20 C 5.642573 7.870173 2.463324 5.387539 6.872803 21 C 6.527434 8.778872 3.726346 4.831172 7.719772 22 C 7.234878 9.490275 4.871057 3.508630 8.321200 23 C 7.159204 9.373929 5.079638 2.595304 8.150812 24 C 6.359744 8.525748 4.247561 3.509410 7.348971 25 C 5.550374 7.734860 2.868468 4.832170 6.669550 26 C 3.995003 4.276618 4.420978 11.309431 4.591431 27 C 4.335514 4.331631 5.188071 11.483721 4.666904 28 C 5.397756 4.862105 6.539144 12.798383 5.478672 29 C 6.091591 5.320951 7.209268 13.883066 6.156699 30 C 5.855125 5.272375 6.682170 13.748438 6.099456 31 C 4.875295 4.768957 5.351406 12.526851 5.365608 32 H 2.099255 2.151317 6.390787 9.632854 1.080821 33 H 3.231600 2.148635 6.123357 12.218452 3.147734 34 H 3.263613 5.011483 1.927953 8.130065 4.385351 35 H 5.106369 6.101938 3.316552 10.930991 6.141945 36 H 6.952688 8.968051 3.347874 7.718469 8.259970 37 H 6.892743 9.098896 4.065781 5.634816 8.110515 38 H 8.053327 10.292671 5.827926 3.491041 9.109713 39 H 6.621083 8.673587 4.887694 3.492408 7.487957 40 H 5.162697 7.232051 2.525348 5.645748 6.252301 41 H 4.127772 4.409594 4.938433 10.682971 4.472986 42 H 7.027757 6.027901 8.283997 14.885652 6.964627 43 H 6.654112 5.950422 7.440830 14.657948 6.873156 44 H 3.262262 3.969365 4.037291 10.875586 4.124866 45 H 2.521311 4.195811 2.736934 9.113798 3.755194 46 H 5.644457 6.908338 3.002409 9.652022 6.641786 47 H 6.655819 7.875155 3.486601 10.576319 7.731725 48 H 6.075175 6.861096 4.184984 11.331957 6.939147 11 12 13 14 15 11 C 0.000000 12 C 2.522832 0.000000 13 C 3.345401 1.553565 0.000000 14 C 4.760650 2.549382 1.563858 0.000000 15 C 5.838787 3.921359 2.560205 1.535517 0.000000 16 C 5.442671 2.967952 2.521247 1.506460 2.487528 17 C 7.220297 4.774692 4.810336 3.917131 4.684102 18 C 6.667100 4.355013 4.256454 3.668954 4.359849 19 C 10.327689 8.891884 8.889561 8.909680 9.277457 20 C 7.370545 5.318448 5.261500 4.931500 5.495317 21 C 8.339339 6.338405 6.492201 6.137638 6.787282 22 C 9.209849 7.410018 7.554311 7.334134 7.902723 23 C 9.212927 7.603480 7.588158 7.528325 7.942834 24 C 8.345515 6.779621 6.570107 6.589360 6.879520 25 C 7.381550 5.594343 5.322464 5.229946 5.568417 26 C 3.218211 2.512395 1.526211 2.538075 3.003621 27 C 3.604178 3.567567 2.533082 3.629278 3.682465 28 C 4.236337 4.702360 3.806409 4.779029 4.685280 29 C 4.539952 5.064199 4.350944 5.133803 5.126511 30 C 4.234102 4.383368 3.849053 4.427621 4.659234 31 C 3.577174 3.107937 2.563000 3.125050 3.625317 32 H 3.131746 4.461317 5.201032 6.635846 7.615250 33 H 1.080481 2.855221 3.537748 4.813231 5.837663 34 H 4.371031 2.654294 1.924538 2.489190 3.077193 35 H 4.873954 2.750383 2.166512 1.092139 2.154571 36 H 8.144360 5.732701 5.869352 4.953807 5.684022 37 H 8.577834 6.487661 6.781333 6.303512 7.067203 38 H 10.037686 8.262387 8.510727 8.263562 8.883162 39 H 8.598761 7.242863 6.914849 7.064653 7.216651 40 H 6.848776 5.128687 4.619412 4.608426 4.789743 41 H 3.909818 3.807445 2.725246 3.871202 3.833289 42 H 5.363481 6.108764 5.433795 6.185486 6.094433 43 H 4.889710 5.066473 4.698337 5.102168 5.372286 44 H 2.734648 1.090392 2.190289 2.808471 4.227302 45 H 3.309246 1.090326 2.180521 2.761522 4.198271 46 H 6.021881 4.220173 2.781480 2.169410 1.092016 47 H 6.795370 4.715582 3.510940 2.171640 1.092366 48 H 5.800394 4.242471 2.824753 2.173965 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431358 0.000000 18 C 2.226562 1.365988 0.000000 19 C 7.735021 6.613743 5.702319 0.000000 20 C 3.596568 2.537527 1.474691 4.227710 0.000000 21 C 4.716970 3.034801 2.503556 3.719623 1.400219 22 C 5.972942 4.411646 3.775476 2.453556 2.420868 23 C 6.316513 5.202784 4.266852 1.435475 2.792235 24 C 5.538444 4.939322 3.764789 2.453882 2.420970 25 C 4.155808 3.756628 2.486843 3.720233 1.399826 26 C 3.866626 6.243142 5.748870 10.260006 6.750122 27 C 4.882333 7.241221 6.555625 10.500099 7.365046 28 C 6.138016 8.535034 7.909654 11.836089 8.746588 29 C 6.585704 8.991316 8.551668 12.881256 9.539910 30 C 5.874061 8.213778 7.955397 12.695139 9.080229 31 C 4.527613 6.847931 6.598197 11.452177 7.747516 32 H 6.810090 8.017871 7.115252 8.890812 7.194284 33 H 5.698002 7.609686 7.193096 11.233300 8.048777 34 H 2.454446 4.196851 3.177075 7.072936 3.773612 35 H 2.120030 4.267128 4.329061 9.790291 5.699086 36 H 3.489775 1.079772 2.208718 6.611329 2.939992 37 H 4.822917 2.753559 2.729192 4.584783 2.161086 38 H 6.859616 5.077212 4.648677 2.675216 3.403695 39 H 6.179897 5.875687 4.633391 2.675757 3.403949 40 H 3.778476 4.022980 2.686437 4.593755 2.150868 41 H 4.904335 7.144051 6.284381 9.742439 6.906765 42 H 7.650919 10.059137 9.629531 13.899991 10.611841 43 H 6.517563 8.772619 8.654723 13.586660 9.854616 44 H 3.356911 5.096155 4.951616 9.788430 6.059760 45 H 2.578846 3.930213 3.508476 8.030243 4.422988 46 H 2.771825 4.806149 4.202760 8.590995 5.103257 47 H 2.697509 4.501170 4.416783 9.468456 5.611715 48 H 3.440346 5.716544 5.412666 10.250126 6.538728 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407646 1.399655 0.000000 24 C 2.789108 2.426558 1.399106 0.000000 25 C 2.414307 2.789088 2.407621 1.386130 0.000000 26 C 8.006377 9.043110 8.999043 7.905751 6.703397 27 C 8.679847 9.582328 9.339183 8.133414 7.058004 28 C 10.063044 10.965664 10.699798 9.473918 8.422881 29 C 10.818862 11.821163 11.682200 10.511816 9.379297 30 C 10.293974 11.396782 11.420384 10.344103 9.122013 31 C 8.937398 10.064608 10.148324 9.122633 7.868174 32 H 7.952185 8.385456 8.109719 7.361038 6.873084 33 H 9.046346 10.004316 10.066022 9.180706 8.133485 34 H 5.092889 5.979382 5.819269 4.710073 3.527887 35 H 6.793365 8.061493 8.385870 7.534791 6.162498 36 H 2.942557 4.261888 5.272342 5.281367 4.281218 37 H 1.084412 2.133430 3.385712 3.873282 3.401889 38 H 2.146904 1.083868 2.157462 3.408308 3.872929 39 H 3.873081 3.408420 2.156908 1.083981 2.147659 40 H 3.395588 3.872640 3.390810 2.142503 1.083569 41 H 8.240270 9.027829 8.652740 7.394225 6.420641 42 H 11.896884 12.888054 12.721111 11.531094 10.420485 43 H 11.021326 12.176303 12.283288 11.253373 9.998555 44 H 6.997163 8.149496 8.469860 7.717768 6.493563 45 H 5.341444 6.429044 6.724731 6.024185 4.851237 46 H 6.461970 7.449111 7.319561 6.159869 4.928389 47 H 6.817012 7.974531 8.117459 7.144955 5.828632 48 H 7.844308 8.946474 8.938446 7.825058 6.542942 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405799 1.385320 0.000000 29 C 2.825139 2.428872 1.384967 0.000000 30 C 2.442990 2.785982 2.380802 1.390394 0.000000 31 C 1.394870 2.378972 2.720555 2.394033 1.384299 32 H 5.561939 5.495451 6.274059 7.041937 7.094992 33 H 3.048046 3.539390 3.914234 3.897548 3.446118 34 H 3.196819 3.609052 4.993421 5.876940 5.634999 35 H 2.758237 4.039961 4.998504 5.055457 4.099231 36 H 7.296760 8.316392 9.605159 10.031044 9.209007 37 H 8.304843 9.118996 10.487773 11.129181 10.479973 38 H 10.014440 10.598462 11.982663 12.808014 12.337910 39 H 8.132948 8.176215 9.463730 10.594461 10.568348 40 H 5.898911 6.138735 7.481917 8.487273 8.321021 41 H 2.145987 1.081632 2.146031 3.402904 3.867508 42 H 3.908117 3.404803 2.147618 1.083162 2.162271 43 H 3.410091 3.868881 3.377353 2.162248 1.083392 44 H 2.752024 3.992014 4.927445 4.986625 4.058147 45 H 3.461338 4.469219 5.690106 6.121482 5.430729 46 H 3.332398 3.678527 4.770972 5.476482 5.248630 47 H 4.010310 4.743138 5.667021 5.990315 5.425932 48 H 2.668813 3.205885 3.956889 4.271317 3.876116 31 32 33 34 35 31 C 0.000000 32 H 6.402759 0.000000 33 H 2.984577 4.162574 0.000000 34 H 4.434869 5.021162 4.936169 0.000000 35 H 2.823580 7.125730 4.719615 3.491871 0.000000 36 H 7.845528 8.831612 8.538784 5.237020 5.212202 37 H 9.101283 8.410040 9.218548 5.623365 6.806171 38 H 10.991121 9.131838 10.836363 7.000110 8.928307 39 H 9.423293 7.408975 9.460319 4.996492 8.072350 40 H 7.125157 6.520432 7.560676 2.753164 5.623853 41 H 3.366998 5.156314 4.121283 3.169293 4.522500 42 H 3.386796 7.800794 4.659587 6.930327 6.062781 43 H 2.135579 7.887770 3.963466 6.556589 4.571904 44 H 2.821006 5.160795 2.697780 3.633202 2.563485 45 H 4.113609 4.604296 3.797398 2.539223 3.069968 46 H 4.259105 7.388527 6.178266 2.649071 3.061381 47 H 4.432974 8.585717 6.758416 3.890600 2.512747 48 H 3.077127 7.833841 5.640206 3.743899 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.336513 0.000000 38 H 4.726884 2.457502 0.000000 39 H 6.291759 4.957221 4.303244 0.000000 40 H 4.747403 4.297984 4.956490 2.472219 0.000000 41 H 8.219788 8.790936 10.066275 7.334524 5.456655 42 H 11.094975 12.212256 13.879404 11.572997 9.508770 43 H 9.718771 11.123601 13.085647 11.530037 9.239119 44 H 5.986272 7.000514 8.945774 8.242401 6.075793 45 H 4.835767 5.447006 7.241141 6.598774 4.560707 46 H 5.817032 6.899442 8.476087 6.381148 4.041026 47 H 5.393150 7.007455 8.908401 7.556002 5.157838 48 H 6.714362 8.125952 9.937001 8.086175 5.700520 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950491 2.518622 0.000000 44 H 4.474758 5.983548 4.538019 0.000000 45 H 4.538555 7.176639 6.087182 1.772049 0.000000 46 H 3.518136 6.436424 6.083085 4.762141 4.410754 47 H 4.912009 6.909844 6.006400 4.907703 4.852658 48 H 3.563839 5.172615 4.574381 4.424474 4.755952 46 47 48 46 H 0.000000 47 H 1.775995 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319542 0.0729762 0.0655429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4894730895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4470173190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000198 0.000124 -0.000122 Rot= 1.000000 -0.000004 -0.000001 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3673 3583. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 0.000000293 0.000000548 0.000000351 2 9 0.000000925 0.000002076 0.000002817 3 9 -0.000000611 -0.000001176 -0.000000386 4 8 0.000003977 0.000001812 -0.000003839 5 7 -0.000001709 -0.000009142 -0.000000773 6 7 0.000003933 -0.000001456 0.000002045 7 7 0.000002209 0.000000476 0.000006459 8 7 0.000001565 0.000000838 0.000002308 9 7 0.000002895 -0.000006294 -0.000001386 10 6 0.000004701 0.000000683 -0.000006699 11 6 0.000003894 0.000001509 -0.000004787 12 6 -0.000002623 0.000003651 -0.000001006 13 6 0.000000127 -0.000002452 0.000003847 14 6 -0.000003277 0.000003485 -0.000004467 15 6 -0.000005950 0.000001198 0.000000466 16 6 -0.000002853 0.000002192 0.000001533 17 6 -0.000000998 0.000003447 0.000004624 18 6 -0.000000258 -0.000000117 -0.000003180 19 6 -0.000001581 0.000001870 0.000000850 20 6 0.000000558 -0.000001653 -0.000000894 21 6 -0.000000916 0.000002905 -0.000000037 22 6 -0.000004339 -0.000001566 0.000005257 23 6 0.000001203 -0.000003868 -0.000003346 24 6 0.000000616 -0.000000972 -0.000006570 25 6 -0.000001711 -0.000001019 -0.000002017 26 6 0.000000945 0.000002241 0.000000308 27 6 -0.000000796 0.000000938 -0.000000341 28 6 -0.000002376 0.000002513 -0.000003448 29 6 -0.000000941 -0.000001494 0.000000777 30 6 -0.000000083 0.000001180 0.000000762 31 6 -0.000000350 0.000004015 -0.000002470 32 1 0.000000376 -0.000003416 -0.000000806 33 1 0.000001716 -0.000000323 -0.000000080 34 1 0.000000644 -0.000004278 0.000005035 35 1 0.000001159 -0.000000728 0.000002448 36 1 0.000001367 -0.000000194 0.000001609 37 1 0.000001515 -0.000000534 -0.000000373 38 1 0.000001315 -0.000001341 -0.000000859 39 1 -0.000000478 -0.000002646 -0.000001412 40 1 -0.000001217 -0.000001007 -0.000000414 41 1 -0.000000809 -0.000001043 0.000000346 42 1 -0.000000443 0.000000937 0.000000894 43 1 -0.000000163 0.000002178 0.000002230 44 1 0.000000544 -0.000000931 0.000001759 45 1 -0.000000680 0.000001390 0.000000177 46 1 0.000000488 0.000000034 0.000000262 47 1 -0.000000178 0.000003601 0.000000718 48 1 -0.000001625 0.000001931 0.000001704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009142 RMS 0.000002494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006287 RMS 0.000001519 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= -1.23D-09 DEPred=-3.53D-09 R= 3.48D-01 Trust test= 3.48D-01 RLast= 1.16D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00199 0.00274 0.00317 Eigenvalues --- 0.00650 0.00789 0.00927 0.01057 0.01187 Eigenvalues --- 0.01397 0.01565 0.01664 0.01788 0.01871 Eigenvalues --- 0.02029 0.02085 0.02116 0.02149 0.02174 Eigenvalues --- 0.02178 0.02203 0.02212 0.02234 0.02239 Eigenvalues --- 0.02253 0.02267 0.02327 0.02363 0.02512 Eigenvalues --- 0.02737 0.02895 0.03237 0.03571 0.04379 Eigenvalues --- 0.04731 0.04922 0.05010 0.05278 0.05473 Eigenvalues --- 0.05561 0.05808 0.06168 0.06457 0.06744 Eigenvalues --- 0.07405 0.07874 0.08179 0.08861 0.12113 Eigenvalues --- 0.13477 0.13674 0.13911 0.14509 0.14698 Eigenvalues --- 0.15319 0.15562 0.15787 0.15911 0.15924 Eigenvalues --- 0.15963 0.16007 0.16027 0.16477 0.16897 Eigenvalues --- 0.17855 0.18699 0.19416 0.20450 0.21499 Eigenvalues --- 0.21824 0.21870 0.22120 0.22387 0.22989 Eigenvalues --- 0.23134 0.23466 0.24380 0.24506 0.24697 Eigenvalues --- 0.25049 0.25175 0.25512 0.26154 0.26506 Eigenvalues --- 0.27423 0.27802 0.29767 0.30038 0.30255 Eigenvalues --- 0.31206 0.32857 0.33143 0.34037 0.34344 Eigenvalues --- 0.34462 0.34619 0.34683 0.34856 0.35296 Eigenvalues --- 0.35354 0.35495 0.35520 0.35584 0.35599 Eigenvalues --- 0.35619 0.35845 0.35993 0.36155 0.36385 Eigenvalues --- 0.37210 0.38035 0.38863 0.40376 0.40483 Eigenvalues --- 0.41634 0.42427 0.43317 0.44557 0.45160 Eigenvalues --- 0.45838 0.46382 0.46651 0.47221 0.47644 Eigenvalues --- 0.48030 0.48671 0.49178 0.49680 0.51517 Eigenvalues --- 0.52768 0.53519 0.54172 0.55071 0.60050 Eigenvalues --- 0.63160 0.66691 1.27202 Eigenvalue 1 is 6.26D-09 Eigenvector: D73 D74 D75 D76 D18 1 -0.34939 -0.33244 -0.29437 -0.27742 0.25021 D19 D63 D65 D17 D67 1 0.24610 0.18714 0.17912 0.17363 0.16114 Eigenvalue 2 is 1.21D-05 Eigenvector: D65 D66 D67 D63 D68 1 -0.32203 -0.31958 -0.30726 -0.30520 -0.30482 D64 D19 D18 D17 D13 1 -0.30276 0.26689 0.25571 0.21112 -0.18381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-1.29791018D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02846 0.02794 0.29005 0.15738 0.49617 Iteration 1 RMS(Cart)= 0.00008066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24667 0.00000 0.00001 0.00000 0.00001 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00001 0.00001 0.00000 0.00001 2.65380 R6 1.84091 0.00001 0.00001 0.00000 0.00001 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00001 2.55554 R8 2.54029 0.00001 0.00001 0.00000 0.00001 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49450 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56899 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60715 0.00000 -0.00001 0.00000 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04246 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90170 R24 2.84680 0.00000 0.00001 0.00000 0.00001 2.84681 R25 2.06384 0.00000 -0.00001 0.00000 -0.00001 2.06384 R26 2.06361 0.00000 0.00001 0.00000 0.00001 2.06362 R27 2.06427 0.00000 -0.00001 0.00000 -0.00001 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71265 0.00000 0.00001 0.00000 0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64496 0.00001 0.00001 0.00000 0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00001 0.00000 0.00001 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63592 0.00000 0.00001 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00001 0.00000 0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 0.00000 0.00000 -0.00001 2.61720 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 2.61595 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86092 0.00000 0.00001 0.00000 0.00001 1.86093 A3 1.91280 0.00000 0.00000 0.00000 -0.00001 1.91279 A4 2.11266 0.00000 0.00001 0.00000 0.00001 2.11268 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12275 0.00000 -0.00002 0.00000 -0.00002 2.12274 A11 2.15138 0.00000 0.00001 0.00000 0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95453 -0.00001 -0.00002 0.00000 -0.00002 1.95451 A16 1.90090 0.00000 0.00001 0.00000 0.00001 1.90091 A17 1.86002 0.00000 0.00001 0.00000 0.00001 1.86003 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91787 A20 1.89719 0.00000 -0.00002 0.00000 -0.00002 1.89718 A21 1.91365 0.00000 0.00001 0.00000 0.00001 1.91367 A22 1.92942 0.00000 0.00002 0.00000 0.00002 1.92944 A23 1.86953 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91510 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90807 0.00000 -0.00002 0.00000 -0.00002 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92667 0.00000 -0.00001 0.00000 -0.00001 1.92666 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92273 0.00000 -0.00001 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92875 0.00000 -0.00001 0.00000 -0.00001 1.92874 A36 1.89872 0.00000 0.00001 0.00000 0.00001 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89088 0.00000 0.00001 0.00000 0.00001 1.89089 A39 1.98475 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14615 0.00000 0.00002 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0.00000 0.00000 0.00000 -0.00001 3.13831 D105 -0.02232 0.00000 0.00001 0.00000 0.00001 -0.02230 D106 3.10855 0.00000 0.00002 0.00000 0.00002 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13924 0.00000 0.00001 0.00000 0.00001 3.13925 D110 -0.00038 0.00000 0.00001 0.00000 0.00001 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00001 0.00000 0.00001 -3.14047 D114 0.00055 0.00000 -0.00002 0.00000 -0.00002 0.00053 D115 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D116 3.14016 0.00000 -0.00001 0.00000 -0.00002 3.14014 D117 0.00068 0.00000 -0.00002 0.00000 -0.00002 0.00067 D118 3.14119 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14033 0.00000 0.00001 0.00000 0.00001 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13179 0.00000 0.00001 0.00000 0.00001 3.13180 D122 0.00074 0.00000 0.00001 0.00000 0.00001 0.00075 D123 -0.00874 0.00000 0.00002 0.00000 0.00002 -0.00872 D124 -3.13979 0.00000 0.00001 0.00000 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-2.082794D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992856 7.927295 6.676631 2 9 0 -2.008231 10.811944 2.835778 3 9 0 2.410639 9.471182 -0.001275 4 8 0 1.072980 8.393609 4.469795 5 7 0 1.117553 11.168683 5.085044 6 7 0 2.150433 10.905483 5.917325 7 7 0 2.702080 12.547925 4.464181 8 7 0 -0.511181 7.358229 6.486011 9 7 0 3.789590 4.282701 11.979344 10 6 0 3.071505 11.757103 5.506394 11 6 0 1.466684 12.143170 4.227409 12 6 0 -0.105003 10.395933 5.144835 13 6 0 -0.064652 9.168966 4.192747 14 6 0 -1.365118 8.319004 4.371659 15 6 0 -1.373228 7.103714 3.433147 16 6 0 -1.499117 7.858988 5.799899 17 6 0 -2.209176 7.235642 8.040166 18 6 0 -0.890792 7.007296 7.765129 19 6 0 2.997885 4.745064 11.268971 20 6 0 0.109872 6.429479 8.681379 21 6 0 -0.108311 6.399036 10.064160 22 6 0 0.832871 5.844344 10.916441 23 6 0 2.017656 5.316958 10.389945 24 6 0 2.251522 5.349743 9.010907 25 6 0 1.300903 5.903258 8.167523 26 6 0 0.061706 9.652645 2.750724 27 6 0 1.187193 9.326284 1.996228 28 6 0 1.312087 9.800849 0.700733 29 6 0 0.351354 10.601309 0.105434 30 6 0 -0.777145 10.933098 0.846786 31 6 0 -0.900401 10.457861 2.141096 32 1 0 4.041842 11.814108 5.979010 33 1 0 0.798895 12.522195 3.467253 34 1 0 0.906321 7.948080 5.319936 35 1 0 -2.219945 8.956326 4.135330 36 1 0 -2.757657 7.021963 8.945383 37 1 0 -1.011551 6.826205 10.485623 38 1 0 0.658280 5.826233 11.986000 39 1 0 3.170394 4.941389 8.606015 40 1 0 1.475852 5.925022 7.098393 41 1 0 1.960871 8.706618 2.429090 42 1 0 0.483659 10.955144 -0.909718 43 1 0 -1.560778 11.556241 0.432842 44 1 0 -0.945948 11.045328 4.899791 45 1 0 -0.211084 10.061082 6.177032 46 1 0 -0.493649 6.482382 3.614237 47 1 0 -2.269483 6.501831 3.599641 48 1 0 -1.364684 7.426069 2.389554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903350 0.000000 3 F 8.727873 5.419680 0.000000 4 O 4.649580 4.244081 4.789672 0.000000 5 N 5.471308 3.867427 5.515816 2.842808 0.000000 6 N 5.991625 5.176791 6.095469 3.092856 1.352333 7 N 7.660120 5.277533 5.430615 4.462324 2.190548 8 N 2.553211 5.243425 7.422026 2.765267 4.374362 9 N 9.348979 12.643202 13.128483 8.981807 10.103856 10 C 7.267280 5.816291 5.999717 4.047436 2.083675 11 C 6.607555 3.972888 5.090416 3.777957 1.344267 12 C 4.096373 3.021107 5.802246 2.419219 1.447536 13 C 4.035568 2.884137 4.879367 1.404329 2.488507 14 C 2.848836 2.997879 5.891214 2.441212 3.846199 15 C 3.717750 3.809337 5.631857 2.953372 5.045466 16 C 1.733373 4.214874 7.179065 2.944602 4.279260 17 C 1.718070 6.317908 9.539659 4.986079 5.938744 18 C 2.539665 6.326335 8.791314 4.078908 5.341670 19 C 8.191774 11.531998 12.235174 7.952731 9.112600 20 C 3.986150 7.606801 9.483352 4.745822 6.033996 21 C 4.704416 8.679457 10.821099 6.055633 7.003133 22 C 6.078722 9.901820 11.612055 6.936545 7.901571 23 C 6.760753 10.171926 11.197743 6.738424 7.949518 24 C 6.292545 9.279729 9.911156 5.592476 7.110440 25 C 4.975525 7.966999 8.982809 4.463966 6.104097 26 C 5.264972 2.373994 3.622695 2.358612 2.976950 27 C 6.429319 3.622536 2.346878 2.646027 3.597231 28 C 7.599612 4.074954 1.344735 4.030301 4.596847 29 C 7.843132 3.614801 2.351431 4.943918 5.070058 30 C 6.923244 2.342293 3.608099 4.795640 4.648463 31 C 5.599394 1.354713 4.065252 3.684862 3.639263 32 H 8.067278 6.891127 6.626759 4.774064 3.125255 33 H 6.766874 3.347189 4.892555 4.257398 2.133257 34 H 4.128515 4.781985 5.735686 0.974172 3.236059 35 H 2.848597 2.275297 6.230480 3.357360 4.115261 36 H 2.454013 7.228615 10.618505 6.048643 6.864019 37 H 4.432425 8.683296 11.343823 6.556845 7.249583 38 H 6.777511 10.756122 12.651134 7.953410 8.739331 39 H 7.115041 9.725082 9.756111 5.781461 7.442485 40 H 4.914909 7.361435 7.990893 3.628465 5.628316 41 H 6.571785 4.511271 2.587184 2.247399 3.718473 42 H 8.877315 4.500974 2.596279 5.987314 6.031964 43 H 7.362404 2.555052 4.506449 5.765059 5.382067 44 H 4.131479 2.333037 6.145328 3.360444 2.075469 45 H 3.541313 3.867495 6.737425 2.709972 2.045604 46 H 4.208571 4.652426 5.517222 2.615166 5.169203 47 H 3.467432 4.385067 6.609628 3.938026 5.954657 48 H 4.613155 3.475258 4.914429 3.347497 5.237779 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471085 6.430068 0.000000 9 N 9.126673 11.223826 7.624448 0.000000 10 C 1.320036 1.359442 5.757203 9.913698 0.000000 11 C 2.203451 1.321397 5.648796 11.281638 2.088133 12 C 2.437903 3.601954 3.345352 9.962428 3.474725 13 C 3.300947 4.375596 2.955878 9.968042 4.273125 14 C 4.630124 5.868085 2.474425 10.036913 5.726410 15 C 5.748110 6.878270 3.182433 10.375466 6.760772 16 C 4.755432 6.435862 1.302892 8.885145 6.014319 17 C 6.081149 8.070220 2.305128 7.760295 7.399270 18 C 5.278189 7.382652 1.379638 6.862143 6.585009 19 C 8.204209 10.357476 6.482197 1.159830 9.076420 20 C 5.642561 7.870177 2.463316 5.387537 6.872800 21 C 6.527345 8.778775 3.726326 4.831194 7.719673 22 C 7.234795 9.490184 4.871041 3.508658 8.321106 23 C 7.159160 9.373899 5.079616 2.595309 8.150775 24 C 6.359774 8.525816 4.247546 3.509394 7.349031 25 C 5.550437 7.734962 2.868461 4.832158 6.669643 26 C 3.994964 4.276698 4.420962 11.309325 4.591443 27 C 4.335516 4.331817 5.188050 11.483588 4.666989 28 C 5.397765 4.862309 6.539124 12.798244 5.478765 29 C 6.091574 5.321080 7.209250 13.882939 6.156741 30 C 5.855069 5.272401 6.682161 13.748334 6.099430 31 C 4.875229 4.768957 5.351402 12.526761 5.365566 32 H 2.099246 2.151315 6.390769 9.632742 1.080819 33 H 3.231604 2.148637 6.123377 12.218396 3.147732 34 H 3.263574 5.011550 1.927944 8.129942 4.385367 35 H 5.106360 6.101971 3.316547 10.930957 6.141955 36 H 6.952712 8.968063 3.347871 7.718479 8.259983 37 H 6.892605 9.098731 4.065750 5.634853 8.110353 38 H 8.053206 10.292523 5.827910 3.491080 9.109565 39 H 6.621163 8.673725 4.887691 3.492366 7.488084 40 H 5.162846 7.232258 2.525350 5.645732 6.252499 41 H 4.127799 4.409833 4.938400 10.682819 4.473117 42 H 7.027739 6.028029 8.283979 14.885516 6.964667 43 H 6.654030 5.950385 7.440820 14.657849 6.873087 44 H 3.262285 3.969340 4.037303 10.875593 4.124866 45 H 2.521353 4.195804 2.736958 9.113830 3.755215 46 H 5.644395 6.908393 3.002415 9.651930 6.641782 47 H 6.655784 7.875221 3.486570 10.576215 7.731736 48 H 6.075157 6.861199 4.184976 11.331874 6.939187 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345456 1.553559 0.000000 14 C 4.760689 2.549377 1.563860 0.000000 15 C 5.838842 3.921349 2.560202 1.535513 0.000000 16 C 5.442694 2.967954 2.521244 1.506466 2.487529 17 C 7.220311 4.774717 4.810338 3.917148 4.684104 18 C 6.667110 4.355027 4.256435 3.668951 4.359829 19 C 10.327640 8.891866 8.889487 8.909644 9.277392 20 C 7.370553 5.318465 5.261470 4.931489 5.495281 21 C 8.339266 6.338372 6.492142 6.137622 6.787262 22 C 9.209782 7.409994 7.554252 7.334117 7.902694 23 C 9.212903 7.603475 7.588097 7.528293 7.942772 24 C 8.345566 6.779658 6.570068 6.589326 6.879436 25 C 7.381631 5.594403 5.322446 5.229921 5.568338 26 C 3.218272 2.512376 1.526218 2.538081 3.003629 27 C 3.604321 3.567582 2.533093 3.629266 3.682433 28 C 4.236486 4.702373 3.806423 4.779016 4.685247 29 C 4.540041 5.064188 4.350953 5.133797 5.126503 30 C 4.234106 4.383325 3.849060 4.427632 4.659266 31 C 3.577158 3.107884 2.563006 3.125074 3.625364 32 H 3.131745 4.461322 5.201038 6.635853 7.615263 33 H 1.080481 2.855223 3.537824 4.813285 5.837741 34 H 4.371087 2.654321 1.924554 2.489227 3.077219 35 H 4.873980 2.750372 2.166518 1.092136 2.154568 36 H 8.144391 5.732749 5.869365 4.953830 5.684019 37 H 8.577704 6.487589 6.781256 6.303493 7.067195 38 H 10.037577 8.262343 8.510657 8.263549 8.883146 39 H 8.598865 7.242931 6.914829 7.064624 7.216559 40 H 6.848941 5.128795 4.619427 4.608398 4.789635 41 H 3.909995 3.807478 2.725251 3.871178 3.833229 42 H 5.363564 6.108752 5.433804 6.185479 6.094426 43 H 4.889658 5.066406 4.698336 5.102182 5.372337 44 H 2.734621 1.090390 2.190280 2.808464 4.227285 45 H 3.309234 1.090326 2.180528 2.761522 4.198275 46 H 6.021910 4.220148 2.781447 2.169406 1.092020 47 H 6.795421 4.715573 3.510935 2.171636 1.092362 48 H 5.800465 4.242459 2.824762 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735005 6.613747 5.702316 0.000000 20 C 3.596564 2.537526 1.474692 4.227707 0.000000 21 C 4.716961 3.034814 2.503558 3.719630 1.400220 22 C 5.972936 4.411657 3.775479 2.453565 2.420870 23 C 6.316496 5.202780 4.266845 1.435479 2.792228 24 C 5.538428 4.939310 3.764782 2.453884 2.420967 25 C 4.155795 3.756610 2.486834 3.720234 1.399825 26 C 3.866632 6.243156 5.748859 10.259923 6.750095 27 C 4.882328 7.241221 6.555604 10.499997 7.365008 28 C 6.138012 8.535037 7.909634 11.835985 8.746552 29 C 6.585704 8.991329 8.551654 12.881160 9.539880 30 C 5.874072 8.213805 7.955394 12.695060 9.080211 31 C 4.527631 6.847964 6.598200 11.452109 7.747504 32 H 6.810087 8.017852 7.115233 8.890721 7.194263 33 H 5.698034 7.609708 7.193114 11.233260 8.048792 34 H 2.454473 4.196849 3.177052 7.072833 3.773563 35 H 2.120031 4.267155 4.329065 9.790266 5.699084 36 H 3.489786 1.079772 2.208710 6.611323 2.939976 37 H 4.822901 2.753581 2.729188 4.584796 2.161083 38 H 6.859614 5.077238 4.648687 2.675222 3.403701 39 H 6.179887 5.875675 4.633389 2.675749 3.403951 40 H 3.778459 4.022945 2.686421 4.593757 2.150865 41 H 4.904319 7.144035 6.284345 9.742320 6.906713 42 H 7.650918 10.059149 9.629517 13.899888 10.611810 43 H 6.517575 8.772648 8.654722 13.586583 9.854599 44 H 3.356926 5.096215 4.951657 9.788442 6.059804 45 H 2.578852 3.930235 3.508513 8.030278 4.423043 46 H 2.771846 4.806171 4.202757 8.590928 5.103231 47 H 2.697494 4.501152 4.416738 9.468369 5.611650 48 H 3.440340 5.716541 5.412647 10.250065 6.538697 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399660 0.000000 24 C 2.789116 2.426574 1.399111 0.000000 25 C 2.414314 2.789099 2.407621 1.386129 0.000000 26 C 8.006324 9.043052 8.998978 7.905704 6.703374 27 C 8.679783 9.582257 9.339102 8.133351 7.057968 28 C 10.062984 10.965595 10.699716 9.473853 8.422844 29 C 10.818808 11.821102 11.682127 10.511757 9.379265 30 C 10.293932 11.396733 11.420324 10.344059 9.121993 31 C 8.937361 10.064565 10.148273 9.122598 7.868162 32 H 7.952058 8.385333 8.109663 7.361092 6.873172 33 H 9.046286 10.004262 10.066006 9.180757 8.133565 34 H 5.092806 5.979295 5.819180 4.710010 3.527852 35 H 6.793361 8.061487 8.385848 7.534767 6.162481 36 H 2.942572 4.261894 5.272324 5.281333 4.281176 37 H 1.084411 2.133435 3.385716 3.873289 3.401891 38 H 2.146913 1.083867 2.157465 3.408319 3.872940 39 H 3.873090 3.408432 2.156910 1.083981 2.147665 40 H 3.395591 3.872651 3.390812 2.142504 1.083568 41 H 8.240191 9.027742 8.652643 7.394147 6.420592 42 H 11.896830 12.887989 12.721032 11.531031 10.420449 43 H 11.021284 12.176254 12.283229 11.253331 9.998536 44 H 6.997169 8.149510 8.469885 7.717823 6.493635 45 H 5.341433 6.429053 6.724777 6.024284 4.851356 46 H 6.461961 7.449089 7.319500 6.159780 4.928308 47 H 6.816981 7.974487 8.117370 7.144830 5.828506 48 H 7.844287 8.946446 8.938390 7.824985 6.542876 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561945 5.495530 6.274153 7.041980 7.094966 33 H 3.048143 3.539568 3.914426 3.897682 3.446154 34 H 3.196837 3.609068 4.993440 5.876959 5.635021 35 H 2.758246 4.039952 4.998492 5.055453 4.099246 36 H 7.296786 8.316399 9.605170 10.031070 9.209054 37 H 8.304776 9.118920 10.487702 11.129117 10.479919 38 H 10.014372 10.598380 11.982583 12.807943 12.337852 39 H 8.132915 8.176165 9.463675 10.594412 10.568315 40 H 5.898916 6.138729 7.481906 8.487263 8.321022 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908118 3.404801 2.147613 1.083161 2.162273 43 H 3.410089 3.868880 3.377354 2.162254 1.083392 44 H 2.751984 3.992002 4.927428 4.986582 4.058070 45 H 3.461332 4.469254 5.690135 6.121478 5.430687 46 H 3.332362 3.678445 4.770892 5.476430 5.248621 47 H 4.010328 4.743108 5.666995 5.990325 5.425994 48 H 2.668834 3.205869 3.956868 4.271316 3.876156 31 32 33 34 35 31 C 0.000000 32 H 6.402715 0.000000 33 H 2.984589 4.162574 0.000000 34 H 4.434893 5.021159 4.936244 0.000000 35 H 2.823610 7.125731 4.719655 3.491904 0.000000 36 H 7.845580 8.831603 8.538824 5.237012 5.212246 37 H 9.101232 8.409847 9.218435 5.623270 6.806163 38 H 10.991070 9.131652 10.836269 7.000012 8.928308 39 H 9.423270 7.409106 9.460418 4.996452 8.072329 40 H 7.125167 6.520634 7.560829 2.753187 5.623829 41 H 3.366997 5.156440 4.121481 3.169298 4.522480 42 H 3.386794 7.800837 4.659711 6.930344 6.062777 43 H 2.135572 7.887701 3.963429 6.556607 4.571922 44 H 2.820920 5.160794 2.697735 3.633231 2.563473 45 H 4.113560 4.604313 3.797372 2.539289 3.069944 46 H 4.259111 7.388513 6.178318 2.649075 3.061378 47 H 4.433048 8.585715 6.758495 3.890602 2.512760 48 H 3.077183 7.833876 5.640302 3.743942 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726917 2.457521 0.000000 39 H 6.291720 4.957229 4.303250 0.000000 40 H 4.747341 4.297980 4.956500 2.472232 0.000000 41 H 8.219771 8.790846 10.066176 7.334460 5.456639 42 H 11.095002 12.212191 13.879329 11.572942 9.508755 43 H 9.718824 11.123547 13.085590 11.530005 9.239119 44 H 5.986366 7.000488 8.945774 8.242478 6.075895 45 H 4.835808 5.446938 7.241122 6.598910 4.560883 46 H 5.817044 6.899449 8.476078 6.381044 4.040906 47 H 5.393126 7.007450 8.908381 7.555860 5.157664 48 H 6.714355 8.125938 9.936983 8.086096 5.700433 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518633 0.000000 44 H 4.474765 5.983503 4.537915 0.000000 45 H 4.538616 7.176632 6.087109 1.772036 0.000000 46 H 3.518020 6.436373 6.083098 4.762110 4.410766 47 H 4.911941 6.909856 6.006491 4.907698 4.852651 48 H 3.563801 5.172615 4.574440 4.424439 4.755952 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774568 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729766 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 3126.4885582389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4461026554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000009 0.000003 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3674 3562. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3666 3516. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000719 0.000001423 0.000001493 2 9 0.000000490 0.000002055 0.000001082 3 9 -0.000001537 -0.000000388 -0.000000596 4 8 -0.000000312 -0.000000137 -0.000000411 5 7 0.000002157 0.000000312 0.000000387 6 7 0.000000882 -0.000001703 -0.000000660 7 7 0.000001985 -0.000001050 -0.000000668 8 7 0.000000242 -0.000000068 -0.000000618 9 7 0.000000094 -0.000003305 -0.000002126 10 6 0.000001538 -0.000002019 -0.000000429 11 6 0.000001588 -0.000000969 -0.000000330 12 6 0.000001388 0.000000988 0.000001014 13 6 0.000000266 -0.000000567 -0.000000212 14 6 -0.000000298 0.000001526 0.000001415 15 6 -0.000001557 0.000001030 0.000000140 16 6 -0.000000959 0.000001211 0.000000219 17 6 0.000000282 0.000000736 0.000000971 18 6 -0.000000487 0.000000902 0.000001421 19 6 -0.000000799 -0.000002076 -0.000001349 20 6 -0.000000372 -0.000000274 -0.000000449 21 6 0.000000422 -0.000000257 0.000000352 22 6 0.000000270 -0.000000923 -0.000000680 23 6 0.000000424 -0.000002022 -0.000001285 24 6 -0.000000460 -0.000001770 -0.000001347 25 6 -0.000000509 -0.000001193 -0.000000945 26 6 -0.000000230 0.000001093 0.000000379 27 6 -0.000000752 -0.000000039 -0.000000077 28 6 -0.000000745 -0.000000216 -0.000000329 29 6 -0.000000918 0.000001152 0.000000596 30 6 -0.000000466 0.000001452 0.000000669 31 6 -0.000000076 0.000001358 0.000000597 32 1 0.000002285 -0.000002336 -0.000000761 33 1 0.000001605 -0.000000004 0.000000587 34 1 -0.000000547 -0.000000609 -0.000000329 35 1 -0.000000221 0.000001697 0.000001203 36 1 0.000000212 0.000001582 0.000000961 37 1 0.000000902 0.000000014 0.000000284 38 1 0.000000616 -0.000001165 -0.000000476 39 1 -0.000001004 -0.000002161 -0.000001818 40 1 -0.000000776 -0.000000871 -0.000001011 41 1 -0.000001074 -0.000000568 -0.000000667 42 1 -0.000000995 0.000000841 0.000000174 43 1 -0.000000018 0.000001798 0.000001044 44 1 0.000001535 0.000000940 0.000001047 45 1 0.000001161 0.000000178 0.000000386 46 1 -0.000002082 0.000000922 0.000000140 47 1 -0.000001950 0.000001954 0.000000703 48 1 -0.000001920 0.000001530 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001030 RMS 0.000000241 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= -1.95D-09 DEPred=-2.08D-09 R= 9.36D-01 Trust test= 9.36D-01 RLast= 5.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00069 0.00250 0.00296 0.00430 Eigenvalues --- 0.00533 0.00693 0.00927 0.00974 0.01351 Eigenvalues --- 0.01526 0.01723 0.01747 0.01861 0.02045 Eigenvalues --- 0.02066 0.02089 0.02127 0.02151 0.02164 Eigenvalues --- 0.02193 0.02201 0.02219 0.02227 0.02242 Eigenvalues --- 0.02258 0.02320 0.02383 0.02438 0.02538 Eigenvalues --- 0.02846 0.03031 0.03591 0.03867 0.04323 Eigenvalues --- 0.04768 0.05094 0.05188 0.05418 0.05588 Eigenvalues --- 0.05780 0.05834 0.06488 0.06794 0.07098 Eigenvalues --- 0.07557 0.08091 0.08467 0.08996 0.12163 Eigenvalues --- 0.12367 0.13242 0.14276 0.14484 0.15012 Eigenvalues --- 0.15478 0.15698 0.15865 0.15903 0.15960 Eigenvalues --- 0.15994 0.16004 0.16088 0.16648 0.17696 Eigenvalues --- 0.17971 0.19317 0.19405 0.20611 0.21683 Eigenvalues --- 0.21926 0.22072 0.22597 0.22685 0.23295 Eigenvalues --- 0.23400 0.23736 0.24103 0.24495 0.24788 Eigenvalues --- 0.25102 0.25197 0.25538 0.26567 0.27821 Eigenvalues --- 0.28447 0.28967 0.30307 0.30551 0.31596 Eigenvalues --- 0.32258 0.32990 0.33323 0.33965 0.34451 Eigenvalues --- 0.34560 0.34779 0.34857 0.35052 0.35273 Eigenvalues --- 0.35455 0.35465 0.35528 0.35577 0.35600 Eigenvalues --- 0.35729 0.35993 0.36047 0.36321 0.36485 Eigenvalues --- 0.37220 0.39027 0.40164 0.40619 0.40974 Eigenvalues --- 0.41876 0.42445 0.43553 0.44678 0.45599 Eigenvalues --- 0.46044 0.46446 0.46934 0.47102 0.47698 Eigenvalues --- 0.48623 0.49250 0.50274 0.50821 0.51844 Eigenvalues --- 0.52875 0.53547 0.54137 0.56446 0.60101 Eigenvalues --- 0.62716 0.66254 1.26228 Eigenvalue 1 is 7.53D-08 Eigenvector: D19 D18 D74 D73 D54 1 0.24746 0.23948 -0.22659 -0.22199 -0.17306 D56 D17 D57 D59 D60 1 -0.17256 0.17224 -0.17148 -0.17098 -0.16795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-2.96093204D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.33600 0.01723 0.01581 0.09706 0.53390 Iteration 1 RMS(Cart)= 0.00011192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 -0.00001 -0.00001 3.27559 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 -0.00001 -0.00001 2.54117 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00001 0.00000 2.54030 R9 2.73545 0.00000 0.00000 -0.00001 -0.00001 2.73543 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60713 R15 2.19176 0.00000 0.00000 -0.00001 -0.00001 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 -0.00001 -0.00001 2.95526 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00001 0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 -0.00002 -0.00002 2.78674 R32 2.71266 0.00000 0.00000 0.00002 0.00003 2.71269 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64602 R34 2.64529 0.00000 0.00000 -0.00002 -0.00002 2.64527 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00002 0.00002 2.63595 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 -0.00001 -0.00001 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.56327 0.00000 0.00000 0.00002 0.00002 1.56329 A2 1.86093 0.00000 0.00000 0.00003 0.00003 1.86096 A3 1.91279 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11268 0.00000 0.00000 -0.00002 -0.00002 2.11266 A5 2.25582 0.00000 0.00000 0.00002 0.00002 2.25585 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95775 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92896 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95451 0.00000 0.00000 -0.00002 -0.00002 1.95449 A16 1.90091 0.00000 0.00000 0.00002 0.00001 1.90092 A17 1.86003 0.00000 0.00000 -0.00003 -0.00003 1.86000 A18 1.93122 0.00000 0.00000 0.00001 0.00002 1.93123 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00002 0.00002 1.89720 A21 1.91367 0.00000 0.00000 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0.00006 0.00734 D86 3.13918 0.00000 0.00000 0.00003 0.00003 3.13921 D87 -3.11594 0.00000 0.00000 0.00002 0.00002 -3.11592 D88 0.01597 0.00000 0.00000 -0.00001 -0.00001 0.01596 D89 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 -0.00002 -0.00002 0.00046 D91 0.00616 0.00000 0.00000 0.00003 0.00003 0.00619 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 -0.00005 -0.00006 3.14143 D94 0.00301 0.00000 0.00000 -0.00002 -0.00003 0.00298 D95 -0.00409 0.00000 0.00000 -0.00003 -0.00003 -0.00412 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D98 -3.13516 0.00000 0.00000 -0.00001 -0.00001 -3.13517 D99 3.13846 0.00000 0.00000 0.00002 0.00002 3.13847 D100 0.00331 0.00000 0.00000 -0.00004 -0.00004 0.00327 D101 -3.10955 0.00000 0.00000 0.00001 0.00001 -3.10954 D102 0.02705 0.00000 0.00000 -0.00002 -0.00002 0.02703 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 -0.00003 -0.00002 3.13828 D105 -0.02230 0.00000 0.00000 -0.00002 -0.00002 -0.02232 D106 3.10856 0.00000 0.00000 0.00001 0.00001 3.10857 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13922 D110 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D111 0.00269 0.00000 0.00000 0.00001 0.00001 0.00269 D112 -3.13693 0.00000 0.00000 0.00002 0.00002 -3.13691 D113 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14046 D114 0.00053 0.00000 0.00000 0.00002 0.00002 0.00055 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00001 0.00001 3.14015 D117 0.00067 0.00000 0.00000 0.00002 0.00002 0.00069 D118 3.14116 0.00000 0.00000 0.00002 0.00002 3.14118 D119 -3.14032 0.00000 0.00000 0.00001 0.00001 -3.14031 D120 0.00018 0.00000 0.00000 0.00001 0.00001 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 -0.00002 -0.00002 0.00072 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 -0.00002 -0.00003 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-1.135513D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992877 7.927339 6.676693 2 9 0 -2.008301 10.811899 2.835628 3 9 0 2.410764 9.471179 -0.001146 4 8 0 1.072926 8.393659 4.469852 5 7 0 1.117479 11.168667 5.085084 6 7 0 2.150285 10.905422 5.917438 7 7 0 2.702144 12.547788 4.464291 8 7 0 -0.511223 7.358262 6.486024 9 7 0 3.789675 4.282667 11.979187 10 6 0 3.071441 11.756973 5.506549 11 6 0 1.466750 12.143087 4.227427 12 6 0 -0.105104 10.395971 5.144819 13 6 0 -0.064713 9.168989 4.192757 14 6 0 -1.365173 8.319027 4.371682 15 6 0 -1.373278 7.103722 3.433189 16 6 0 -1.499168 7.859014 5.799922 17 6 0 -2.209184 7.235706 8.040233 18 6 0 -0.890806 7.007377 7.765162 19 6 0 2.997972 4.745019 11.268810 20 6 0 0.109880 6.429546 8.681361 21 6 0 -0.108268 6.399048 10.064142 22 6 0 0.832930 5.844301 10.916370 23 6 0 2.017724 5.316979 10.389826 24 6 0 2.251562 5.349863 9.010785 25 6 0 1.300898 5.903377 8.167446 26 6 0 0.061685 9.652640 2.750723 27 6 0 1.187213 9.326283 1.996288 28 6 0 1.312161 9.800819 0.700789 29 6 0 0.351445 10.601238 0.105417 30 6 0 -0.777108 10.933015 0.846699 31 6 0 -0.900418 10.457827 2.141021 32 1 0 4.041738 11.813953 5.979251 33 1 0 0.799051 12.522124 3.467194 34 1 0 0.906291 7.948150 5.320006 35 1 0 -2.220004 8.956350 4.135352 36 1 0 -2.757643 7.022028 8.945464 37 1 0 -1.011510 6.826181 10.485639 38 1 0 0.658365 5.826115 11.985934 39 1 0 3.170441 4.941558 8.605854 40 1 0 1.475829 5.925226 7.098312 41 1 0 1.960890 8.706664 2.429213 42 1 0 0.483787 10.955046 -0.909738 43 1 0 -1.560743 11.556112 0.432687 44 1 0 -0.946021 11.045385 4.899726 45 1 0 -0.211214 10.061136 6.177020 46 1 0 -0.493734 6.482362 3.614368 47 1 0 -2.269568 6.501873 3.599624 48 1 0 -1.364630 7.426044 2.389587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903453 0.000000 3 F 8.727904 5.419682 0.000000 4 O 4.649555 4.244117 4.789643 0.000000 5 N 5.471239 3.867536 5.515776 2.842739 0.000000 6 N 5.991458 5.176885 6.095453 3.092760 1.352331 7 N 7.660061 5.277702 5.430520 4.462193 2.190552 8 N 2.553196 5.243495 7.421981 2.765235 4.374299 9 N 9.348963 12.643262 13.128230 8.981709 10.103776 10 C 7.267139 5.816422 5.999671 4.047306 2.083676 11 C 6.607550 3.973052 5.090293 3.777841 1.344270 12 C 4.096342 3.021178 5.802223 2.419213 1.447528 13 C 4.035564 2.884179 4.879357 1.404329 2.488481 14 C 2.848844 2.997913 5.891246 2.441216 3.846161 15 C 3.717764 3.809319 5.631916 2.953392 5.045434 16 C 1.733367 4.214948 7.179069 2.944589 4.279211 17 C 1.718073 6.318024 9.539656 4.986054 5.938668 18 C 2.539646 6.326411 8.791258 4.078859 5.341569 19 C 8.191763 11.532058 12.234922 7.952623 9.112518 20 C 3.986124 7.606859 9.483223 4.745736 6.033882 21 C 4.704408 8.679561 10.820976 6.055557 7.003052 22 C 6.078710 9.901920 11.611889 6.936456 7.901502 23 C 6.760729 10.171967 11.197506 6.738301 7.949401 24 C 6.292497 9.279700 9.910877 5.592311 7.110256 25 C 4.975468 7.966974 8.982589 4.463819 6.103923 26 C 5.265003 2.374011 3.622690 2.358612 2.976959 27 C 6.429338 3.622548 2.346873 2.646009 3.597208 28 C 7.599653 4.074959 1.344731 4.030282 4.596842 29 C 7.843207 3.614807 2.351422 4.943909 5.070096 30 C 6.923334 2.342295 3.608093 4.795643 4.648538 31 C 5.599471 1.354714 4.065253 3.684879 3.639329 32 H 8.067094 6.891258 6.626749 4.773944 3.125255 33 H 6.766953 3.347382 4.892368 4.257294 2.133263 34 H 4.128504 4.782054 5.735653 0.974171 3.235973 35 H 2.848615 2.275338 6.230544 3.357365 4.115232 36 H 2.454026 7.228743 10.618503 6.048615 6.863944 37 H 4.432430 8.683444 11.343749 6.556795 7.249536 38 H 6.777518 10.756265 12.650987 7.953341 8.739301 39 H 7.114987 9.725007 9.755768 5.781269 7.442268 40 H 4.914830 7.361332 7.990631 3.628263 5.628070 41 H 6.571776 4.511282 2.587183 2.247367 3.718394 42 H 8.877395 4.500974 2.596274 5.987301 6.032006 43 H 7.362514 2.555051 4.506443 5.765069 5.382173 44 H 4.131518 2.333121 6.145297 3.360445 2.075473 45 H 3.541245 3.867566 6.737399 2.709967 2.045574 46 H 4.208504 4.652444 5.517343 2.615212 5.169184 47 H 3.467489 4.385006 6.609677 3.938073 5.954632 48 H 4.613216 3.475238 4.914446 3.347456 5.237729 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 4.470935 6.429954 0.000000 9 N 9.126515 11.223574 7.624425 0.000000 10 C 1.320037 1.359437 5.757041 9.913434 0.000000 11 C 2.203446 1.321395 5.648734 11.281488 2.088126 12 C 2.437881 3.601955 3.345360 9.962448 3.474711 13 C 3.300900 4.375558 2.955871 9.967996 4.273076 14 C 4.630038 5.868054 2.474418 10.036872 5.726338 15 C 5.748036 6.878233 3.182410 10.375381 6.760703 16 C 4.755305 6.435801 1.302890 8.885125 6.014203 17 C 6.080958 8.070113 2.305137 7.760291 7.399083 18 C 5.277980 7.382492 1.379636 6.862139 6.584785 19 C 8.204043 10.357229 6.482171 1.159827 9.076153 20 C 5.642339 7.869968 2.463288 5.387545 6.872537 21 C 6.527145 8.778596 3.726311 4.831193 7.719428 22 C 7.234618 9.489996 4.871016 3.508650 8.320865 23 C 7.158947 9.373633 5.079575 2.595320 8.150475 24 C 6.359503 8.525476 4.247478 3.509432 7.348669 25 C 5.550176 7.734665 2.868389 4.832192 6.669317 26 C 3.994972 4.276706 4.420958 11.309248 4.591452 27 C 4.335505 4.331760 5.188017 11.483429 4.666959 28 C 5.397781 4.862287 6.539095 12.798061 5.478772 29 C 6.091630 5.321149 7.209247 13.882802 6.156812 30 C 5.855151 5.272538 6.682181 13.748270 6.099545 31 C 4.875291 4.769064 5.351432 12.526735 5.365653 32 H 2.099248 2.151309 6.390575 9.632395 1.080819 33 H 3.231603 2.148633 6.123367 12.218286 3.147727 34 H 3.263419 5.011387 1.927930 8.129844 4.385181 35 H 5.106285 6.101981 3.316546 10.930934 6.141911 36 H 6.952514 8.967955 3.347880 7.718481 8.259787 37 H 6.892432 9.098607 4.065750 5.634850 8.110151 38 H 8.053063 10.292378 5.827900 3.491043 9.109361 39 H 6.620873 8.673325 4.887615 3.492416 7.487681 40 H 5.162529 7.231890 2.525246 5.645780 6.252117 41 H 4.127726 4.409675 4.938344 10.682612 4.472998 42 H 7.027803 6.028111 8.283972 14.885360 6.964753 43 H 6.654143 5.950584 7.440855 14.657819 6.873249 44 H 3.262275 3.969373 4.037358 10.875658 4.124876 45 H 2.521285 4.195776 2.736972 9.113888 3.755160 46 H 5.644327 6.908356 3.002318 9.651759 6.641713 47 H 6.655720 7.875192 3.486615 10.576217 7.731677 48 H 6.075067 6.861145 4.184937 11.331731 6.939102 11 12 13 14 15 11 C 0.000000 12 C 2.522846 0.000000 13 C 3.345421 1.553557 0.000000 14 C 4.760676 2.549355 1.563856 0.000000 15 C 5.838817 3.921332 2.560198 1.535514 0.000000 16 C 5.442674 2.967950 2.521245 1.506465 2.487517 17 C 7.220275 4.774709 4.810344 3.917168 4.684124 18 C 6.667020 4.355007 4.256415 3.668945 4.359822 19 C 10.327494 8.891884 8.889436 8.909599 9.277299 20 C 7.370426 5.318446 5.261425 4.931456 5.495233 21 C 8.339179 6.338386 6.492120 6.137608 6.787220 22 C 9.209691 7.410021 7.554223 7.334090 7.902626 23 C 9.212735 7.603463 7.588029 7.528236 7.942679 24 C 8.345318 6.779584 6.569950 6.589233 6.879322 25 C 7.381412 5.594329 5.322337 5.229831 5.568235 26 C 3.218259 2.512381 1.526224 2.538101 3.003642 27 C 3.604235 3.567571 2.533088 3.629289 3.682468 28 C 4.236425 4.702367 3.806421 4.779047 4.685289 29 C 4.540064 5.064203 4.350963 5.133837 5.126534 30 C 4.234206 4.383360 3.849078 4.427670 4.659274 31 C 3.577245 3.107918 2.563031 3.125109 3.625371 32 H 3.131737 4.461306 5.200993 6.635772 7.615189 33 H 1.080484 2.855250 3.537802 4.813314 5.837743 34 H 4.370966 2.654325 1.924575 2.489261 3.077267 35 H 4.874006 2.750334 2.166516 1.092139 2.154578 36 H 8.144361 5.732744 5.869373 4.953853 5.684041 37 H 8.577674 6.487629 6.781264 6.303502 7.067175 38 H 10.037532 8.262404 8.510655 8.263543 8.883091 39 H 8.598558 7.242828 6.914680 7.064510 7.216425 40 H 6.848639 5.128649 4.619255 4.608263 4.789509 41 H 3.909828 3.807441 2.725234 3.871194 3.833284 42 H 5.363593 6.108767 5.433812 6.185519 6.094457 43 H 4.889816 5.066459 4.698360 5.102220 5.372330 44 H 2.734667 1.090390 2.190290 2.808477 4.227291 45 H 3.309229 1.090326 2.180524 2.761487 4.198249 46 H 6.021889 4.220147 2.781466 2.169393 1.092021 47 H 6.795404 4.715562 3.510940 2.171647 1.092364 48 H 5.800420 4.242426 2.824724 2.173965 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431384 0.000000 18 C 2.226557 1.365987 0.000000 19 C 7.734984 6.613751 5.702316 0.000000 20 C 3.596541 2.537518 1.474680 4.227718 0.000000 21 C 4.716956 3.034807 2.503545 3.719646 1.400215 22 C 5.972922 4.411647 3.775464 2.453577 2.420863 23 C 6.316461 5.202773 4.266831 1.435493 2.792226 24 C 5.538362 4.939295 3.764758 2.453904 2.420958 25 C 4.155726 3.756589 2.486808 3.720257 1.399817 26 C 3.866649 6.243184 5.748848 10.259841 6.750047 27 C 4.882331 7.241222 6.555561 10.499833 7.364912 28 C 6.138025 8.535053 7.909599 11.835800 8.746456 29 C 6.585739 8.991382 8.551650 12.881024 9.539821 30 C 5.874119 8.213883 7.955419 12.694996 9.080194 31 C 4.527680 6.848039 6.598231 11.452081 7.747503 32 H 6.809944 8.017607 7.114958 8.890372 7.193938 33 H 5.698073 7.609756 7.193092 11.233158 8.048727 34 H 2.454486 4.196832 3.177010 7.072725 3.773478 35 H 2.120034 4.267181 4.329062 9.790241 5.699061 36 H 3.489805 1.079772 2.208713 6.611340 2.939979 37 H 4.822914 2.753569 2.729176 4.584816 2.161078 38 H 6.859619 5.077237 4.648680 2.675219 3.403699 39 H 6.179809 5.875662 4.633367 2.675764 3.403944 40 H 3.778354 4.022922 2.686392 4.593785 2.150860 41 H 4.904304 7.144003 6.284273 9.742107 6.906581 42 H 7.650952 10.059204 9.629511 13.899734 10.611746 43 H 6.517633 8.772750 8.654767 13.586553 9.854607 44 H 3.356976 5.096275 4.951694 9.788510 6.059840 45 H 2.578831 3.930204 3.508487 8.030336 4.423039 46 H 2.771770 4.806098 4.202665 8.590742 5.103093 47 H 2.697528 4.501241 4.416811 9.468364 5.611689 48 H 3.440342 5.716582 5.412633 10.249917 6.538625 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407651 1.399662 0.000000 24 C 2.789112 2.426570 1.399113 0.000000 25 C 2.414310 2.789098 2.407628 1.386131 0.000000 26 C 8.006300 9.043012 8.998886 7.905557 6.703247 27 C 8.679702 9.582149 9.338936 8.133136 7.057790 28 C 10.062905 10.965483 10.699537 9.473622 8.422658 29 C 10.818777 11.821041 11.681993 10.511564 9.379109 30 C 10.293953 11.396733 11.420255 10.343922 9.121881 31 C 8.937395 10.064585 10.148234 9.122496 7.868075 32 H 7.951734 8.385007 8.109283 7.360664 6.872795 33 H 9.046270 10.004234 10.065888 9.180551 8.133390 34 H 5.092727 5.979202 5.819056 4.709851 3.527708 35 H 6.793362 8.061480 8.385809 7.534686 6.162401 36 H 2.942573 4.261893 5.272334 5.281339 4.281174 37 H 1.084412 2.133442 3.385724 3.873287 3.401885 38 H 2.146919 1.083868 2.157461 3.408314 3.872940 39 H 3.873088 3.408429 2.156909 1.083983 2.147669 40 H 3.395588 3.872653 3.390823 2.142512 1.083571 41 H 8.240063 9.027583 8.652430 7.393895 6.420383 42 H 11.896793 12.887919 12.720885 11.530823 10.420284 43 H 11.021339 12.176291 12.283192 11.253220 9.998445 44 H 6.997247 8.149598 8.469924 7.717792 6.493604 45 H 5.341461 6.429104 6.724799 6.024249 4.851313 46 H 6.461819 7.448919 7.319315 6.159588 4.928128 47 H 6.817021 7.974501 8.117369 7.144816 5.828501 48 H 7.844231 8.946352 8.938249 7.824809 6.542722 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405801 1.385322 0.000000 29 C 2.825145 2.428872 1.384960 0.000000 30 C 2.442998 2.785983 2.380799 1.390398 0.000000 31 C 1.394885 2.378980 2.720558 2.394037 1.384298 32 H 5.561968 5.495526 6.274190 7.042078 7.095098 33 H 3.048110 3.539440 3.914304 3.897653 3.446235 34 H 3.196853 3.609054 4.993424 5.876962 5.635045 35 H 2.758283 4.039997 4.998554 5.055530 4.099316 36 H 7.296818 8.316401 9.605189 10.031132 9.209144 37 H 8.304791 9.118880 10.487670 11.129138 10.479991 38 H 10.014362 10.598296 11.982497 12.807915 12.337892 39 H 8.132725 8.175900 9.463386 10.594156 10.568121 40 H 5.898725 6.138496 7.481665 8.487044 8.320838 41 H 2.145978 1.081632 2.146038 3.402905 3.867509 42 H 3.908120 3.404801 2.147612 1.083159 2.162270 43 H 3.410098 3.868883 3.377353 2.162256 1.083393 44 H 2.751985 3.991986 4.927414 4.986591 4.058102 45 H 3.461337 4.469242 5.690127 6.121492 5.430721 46 H 3.332422 3.678539 4.770992 5.476514 5.248676 47 H 4.010325 4.743133 5.667017 5.990324 5.425961 48 H 2.668806 3.205853 3.956869 4.271323 3.876149 31 32 33 34 35 31 C 0.000000 32 H 6.402811 0.000000 33 H 2.984670 4.162566 0.000000 34 H 4.434932 5.020962 4.936158 0.000000 35 H 2.823667 7.125677 4.719732 3.491933 0.000000 36 H 7.845664 8.831339 8.538886 5.236990 5.212277 37 H 9.101310 8.409561 9.218485 5.623214 6.806190 38 H 10.991127 9.131356 10.836294 6.999935 8.928327 39 H 9.423119 7.408644 9.460142 4.996274 8.072226 40 H 7.125009 6.520221 7.560563 2.752992 5.623702 41 H 3.367004 5.156349 4.121287 3.169260 4.522514 42 H 3.386796 7.800955 4.659684 6.930343 6.062855 43 H 2.135571 7.887879 3.963589 6.556641 4.571992 44 H 2.820950 5.160795 2.697811 3.633258 2.563468 45 H 4.113594 4.604246 3.797401 2.539291 3.069886 46 H 4.259162 7.388439 6.178323 2.649114 3.061379 47 H 4.433020 8.585650 6.758504 3.890695 2.512751 48 H 3.077172 7.833789 5.640282 3.743933 2.474105 36 37 38 39 40 36 H 0.000000 37 H 2.336553 0.000000 38 H 4.726920 2.457539 0.000000 39 H 6.291730 4.957228 4.303244 0.000000 40 H 4.747340 4.297972 4.956503 2.472244 0.000000 41 H 8.219737 8.790755 10.066034 7.334161 5.456387 42 H 11.095067 12.212210 13.879293 11.572667 9.508528 43 H 9.718943 11.123657 13.085672 11.529834 9.238950 44 H 5.986432 7.000599 8.945903 8.242411 6.075785 45 H 4.835779 5.446981 7.241205 6.598855 4.560772 46 H 5.816967 6.899324 8.475913 6.380845 4.040723 47 H 5.393216 7.007502 8.908402 7.555832 5.157648 48 H 6.714405 8.125921 9.936909 8.085883 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950493 2.518629 0.000000 44 H 4.474727 5.983510 4.537969 0.000000 45 H 4.538577 7.176646 6.087162 1.772052 0.000000 46 H 3.518137 6.436458 6.083136 4.762130 4.410739 47 H 4.911999 6.909853 6.006435 4.907702 4.852643 48 H 3.563796 5.172625 4.574427 4.424439 4.755915 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774566 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319475 0.0729782 0.0655448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4979064421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4554505918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000028 0.000011 -0.000016 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2848 2399. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006387 0.000002586 0.000001596 2 9 0.000003279 0.000000818 0.000001884 3 9 0.000001044 -0.000002063 -0.000002257 4 8 0.000001218 -0.000000112 -0.000004511 5 7 0.000009865 0.000004015 -0.000004186 6 7 0.000003043 0.000001355 0.000001972 7 7 0.000002891 -0.000002910 -0.000004417 8 7 0.000000565 0.000003308 0.000001857 9 7 0.000005041 -0.000008587 0.000000717 10 6 0.000002123 -0.000002619 0.000005311 11 6 -0.000005773 0.000002335 -0.000000720 12 6 0.000003810 -0.000000153 0.000000363 13 6 -0.000000771 -0.000000521 0.000002734 14 6 -0.000004727 -0.000000612 -0.000003305 15 6 0.000000176 -0.000000852 0.000000554 16 6 -0.000000130 0.000002860 0.000002418 17 6 0.000002591 0.000004660 -0.000005615 18 6 -0.000001455 -0.000005284 -0.000001719 19 6 -0.000012064 0.000010270 -0.000009061 20 6 -0.000001335 0.000002029 0.000001505 21 6 -0.000000754 -0.000004636 0.000004088 22 6 0.000002915 0.000001311 0.000003073 23 6 0.000002706 -0.000007525 -0.000001216 24 6 0.000000759 -0.000006153 -0.000001149 25 6 0.000009693 -0.000000366 -0.000000467 26 6 -0.000006970 0.000003840 -0.000000581 27 6 -0.000002429 0.000002510 0.000001272 28 6 0.000000632 0.000000821 -0.000000198 29 6 -0.000005873 0.000001545 0.000002353 30 6 -0.000000235 0.000001852 0.000001421 31 6 0.000004470 -0.000004920 0.000003132 32 1 0.000002898 -0.000003558 -0.000001088 33 1 0.000001787 -0.000000741 0.000002472 34 1 -0.000004408 0.000000378 -0.000000398 35 1 0.000001274 0.000000511 0.000000708 36 1 -0.000000268 0.000002334 0.000000629 37 1 0.000002258 -0.000000344 0.000000877 38 1 -0.000000354 -0.000000784 -0.000001607 39 1 -0.000002014 -0.000001514 -0.000001906 40 1 -0.000001265 -0.000003096 0.000001622 41 1 -0.000000403 -0.000001888 -0.000000993 42 1 -0.000000295 0.000001081 -0.000000931 43 1 0.000000814 0.000001956 0.000001460 44 1 0.000001377 0.000000369 0.000001395 45 1 -0.000002461 0.000000202 -0.000000153 46 1 -0.000002942 0.000000689 -0.000000997 47 1 -0.000001285 0.000003046 0.000001318 48 1 -0.000002631 0.000002558 0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012064 RMS 0.000003303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010600 RMS 0.000002278 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= 3.30D-09 DEPred=-1.14D-10 R=-2.91D+01 Trust test=-2.91D+01 RLast= 4.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00058 0.00233 0.00387 0.00545 Eigenvalues --- 0.00591 0.00826 0.00917 0.01101 0.01408 Eigenvalues --- 0.01535 0.01632 0.01840 0.01848 0.01981 Eigenvalues --- 0.02101 0.02121 0.02144 0.02161 0.02188 Eigenvalues --- 0.02196 0.02215 0.02228 0.02239 0.02252 Eigenvalues --- 0.02285 0.02336 0.02378 0.02496 0.02550 Eigenvalues --- 0.02640 0.02841 0.03664 0.04350 0.04478 Eigenvalues --- 0.04858 0.05109 0.05154 0.05433 0.05497 Eigenvalues --- 0.05619 0.05805 0.06123 0.06426 0.07059 Eigenvalues --- 0.07763 0.08136 0.08251 0.08731 0.11571 Eigenvalues --- 0.12413 0.14059 0.14213 0.14870 0.15099 Eigenvalues --- 0.15508 0.15713 0.15853 0.15890 0.15957 Eigenvalues --- 0.15980 0.16005 0.16036 0.16738 0.17502 Eigenvalues --- 0.18018 0.18862 0.20102 0.20760 0.21575 Eigenvalues --- 0.21961 0.22073 0.22326 0.22813 0.22956 Eigenvalues --- 0.23458 0.23753 0.24454 0.24776 0.24932 Eigenvalues --- 0.25188 0.25517 0.25910 0.26192 0.27612 Eigenvalues --- 0.28060 0.28617 0.29805 0.30304 0.31556 Eigenvalues --- 0.32419 0.32965 0.33213 0.34300 0.34405 Eigenvalues --- 0.34552 0.34745 0.34865 0.34980 0.35071 Eigenvalues --- 0.35346 0.35513 0.35517 0.35596 0.35650 Eigenvalues --- 0.35685 0.35872 0.36015 0.36212 0.36532 Eigenvalues --- 0.37109 0.37761 0.39226 0.39849 0.41265 Eigenvalues --- 0.41898 0.43010 0.43572 0.44657 0.45692 Eigenvalues --- 0.45995 0.46357 0.46979 0.47196 0.47212 Eigenvalues --- 0.48073 0.48478 0.49276 0.49768 0.51597 Eigenvalues --- 0.53268 0.53521 0.54106 0.55523 0.59921 Eigenvalues --- 0.64017 0.66266 1.26807 Eigenvalue 1 is 1.76D-07 Eigenvector: D66 D68 D65 D67 D64 1 0.31439 0.30454 0.30024 0.29039 0.27176 D63 D75 D76 D73 D74 1 0.25761 -0.24849 -0.24412 -0.24143 -0.23705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-2.36338396D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02089 0.27442 -0.00943 0.02606 0.68806 Iteration 1 RMS(Cart)= 0.00012316 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 3.27559 0.00000 0.00001 0.00000 0.00001 3.27560 R2 3.24669 0.00000 -0.00001 0.00000 -0.00001 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00001 0.00000 0.00001 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 -0.00001 2.54030 R9 2.73543 0.00001 0.00001 0.00000 0.00001 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49707 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00001 0.00000 0.00000 0.00000 2.46211 R14 2.60713 0.00000 0.00001 0.00000 0.00001 2.60714 R15 2.19176 0.00001 0.00001 0.00000 0.00001 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00001 0.00000 0.00001 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00001 0.00000 0.00001 2.95527 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 -0.00001 0.00000 -0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78674 0.00001 0.00002 0.00000 0.00002 2.78676 R32 2.71269 -0.00001 -0.00003 0.00000 -0.00003 2.71266 R33 2.64602 0.00000 0.00001 0.00000 0.00001 2.64603 R34 2.64527 0.00001 0.00002 0.00000 0.00002 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63595 -0.00001 -0.00002 0.00000 -0.00002 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00001 0.00000 0.00001 2.61720 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04732 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56329 0.00000 -0.00002 0.00000 -0.00001 1.56328 A2 1.86096 -0.00001 -0.00003 0.00000 -0.00004 1.86093 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11266 0.00000 0.00002 0.00000 0.00002 2.11267 A5 2.25585 0.00000 -0.00002 0.00000 -0.00002 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92896 0.00000 0.00000 0.00000 -0.00001 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95449 0.00001 0.00002 0.00000 0.00002 1.95450 A16 1.90092 0.00000 -0.00002 0.00000 -0.00002 1.90091 A17 1.86000 0.00000 0.00003 0.00000 0.00003 1.86004 A18 1.93123 0.00000 -0.00002 0.00000 -0.00001 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89720 0.00000 -0.00002 0.00000 -0.00002 1.89718 A21 1.91366 0.00000 0.00001 0.00000 0.00001 1.91367 A22 1.92944 0.00000 -0.00001 0.00000 -0.00001 1.92944 A23 1.86952 0.00000 0.00001 0.00000 0.00000 1.86952 A24 1.91507 0.00000 0.00002 0.00000 0.00002 1.91509 A25 1.90805 0.00000 0.00000 0.00000 -0.00001 1.90804 A26 1.92752 0.00000 -0.00002 0.00000 -0.00002 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91485 0.00000 0.00001 0.00000 0.00001 1.91486 A31 1.90231 0.00000 -0.00001 0.00000 -0.00001 1.90230 A32 1.88992 0.00000 0.00000 0.00000 -0.00001 1.88991 A33 1.92270 0.00000 0.00002 0.00000 0.00002 1.92272 A34 1.92546 0.00000 -0.00001 0.00000 -0.00001 1.92545 A35 1.92875 0.00000 -0.00001 0.00000 -0.00001 1.92874 A36 1.89872 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00001 0.00000 0.00001 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98473 0.00000 0.00001 0.00000 0.00001 1.98474 A40 2.14619 -0.00001 -0.00002 0.00000 -0.00002 2.14617 A41 2.15217 0.00000 0.00001 0.00000 0.00001 2.15218 A42 1.92593 0.00001 0.00002 0.00000 0.00002 1.92596 A43 2.10985 0.00000 -0.00002 0.00000 -0.00002 2.10983 A44 2.24718 0.00000 -0.00001 0.00000 0.00000 2.24718 A45 1.99296 -0.00001 -0.00002 0.00000 -0.00002 1.99294 A46 2.08172 0.00001 0.00002 0.00000 0.00002 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09042 0.00001 0.00001 0.00000 0.00001 2.09043 A50 2.07937 0.00000 -0.00001 0.00000 -0.00001 2.07936 A51 2.10632 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 -0.00001 0.00000 -0.00001 2.07649 A54 2.08800 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09932 0.00000 -0.00001 0.00000 -0.00001 2.09931 A56 2.09583 0.00000 0.00001 0.00000 0.00001 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09298 0.00000 -0.00001 0.00000 -0.00001 2.09297 A59 2.09835 0.00000 0.00001 0.00000 0.00001 2.09836 A60 2.08799 0.00000 -0.00001 0.00000 -0.00001 2.08798 A61 2.09558 0.00000 0.00001 0.00000 0.00001 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00001 0.00000 0.00001 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08521 A65 2.09167 0.00000 -0.00001 0.00000 -0.00001 2.09166 A66 2.09916 0.00000 0.00001 0.00000 0.00001 2.09917 A67 2.13980 -0.00001 -0.00001 0.00000 -0.00001 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13817 0.00000 -0.00001 0.00000 -0.00001 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 -0.00001 0.00000 -0.00001 2.10240 A77 2.11870 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08383 0.00000 -0.00001 0.00000 -0.00001 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14766 0.00000 0.00001 0.00000 0.00001 2.14767 A84 3.14135 0.00000 0.00005 0.00001 0.00006 3.14141 A85 3.14194 0.00000 0.00006 0.00001 0.00007 3.14201 D1 0.00022 0.00000 0.00000 0.00000 0.00001 0.00022 D2 3.12770 0.00000 -0.00002 -0.00001 -0.00003 3.12767 D3 0.00811 0.00000 -0.00002 0.00000 -0.00002 0.00809 D4 -3.11296 0.00000 -0.00002 0.00000 -0.00002 -3.11299 D5 1.26200 0.00000 0.00002 0.00001 0.00002 1.26202 D6 -0.85160 0.00000 0.00000 0.00001 0.00000 -0.85160 D7 -2.95253 0.00000 0.00002 0.00000 0.00002 -2.95250 D8 0.00517 0.00000 -0.00003 0.00000 -0.00002 0.00515 D9 3.08651 0.00000 0.00001 -0.00001 0.00001 3.08651 D10 -0.00624 0.00000 0.00004 0.00000 0.00004 -0.00620 D11 -3.14047 0.00000 0.00003 0.00000 0.00003 -3.14044 D12 -3.08115 0.00000 -0.00001 0.00001 0.00000 -3.08115 D13 0.06780 0.00000 -0.00002 0.00001 -0.00001 0.06780 D14 -1.58406 0.00000 0.00000 -0.00001 -0.00001 -1.58407 D15 2.55744 0.00000 0.00002 -0.00001 0.00001 2.55745 D16 0.51361 0.00000 0.00003 -0.00001 0.00003 0.51364 D17 1.48420 0.00000 0.00005 -0.00002 0.00003 1.48423 D18 -0.65748 0.00000 0.00007 -0.00002 0.00005 -0.65744 D19 -2.70131 0.00000 0.00009 -0.00002 0.00006 -2.70125 D20 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D21 3.13197 0.00000 0.00004 0.00000 0.00003 3.13200 D22 -0.00093 0.00000 0.00002 0.00000 0.00002 -0.00091 D23 -3.13540 0.00000 -0.00001 0.00000 -0.00001 -3.13541 D24 0.00426 0.00000 -0.00004 0.00000 -0.00003 0.00422 D25 3.13814 0.00000 -0.00002 0.00000 -0.00002 3.13812 D26 -0.00849 0.00000 0.00001 0.00000 0.00001 -0.00849 D27 -3.13592 0.00000 0.00003 0.00001 0.00004 -3.13588 D28 0.01515 0.00000 -0.00003 0.00001 -0.00002 0.01513 D29 -3.13640 0.00000 0.00003 0.00000 0.00003 -3.13637 D30 0.95112 0.00000 0.00007 0.00000 0.00007 0.95119 D31 3.07337 0.00000 0.00007 0.00000 0.00008 3.07345 D32 -1.09352 0.00000 0.00006 0.00000 0.00006 -1.09346 D33 3.07550 0.00000 0.00005 0.00000 0.00005 3.07555 D34 -1.08543 0.00000 0.00006 0.00001 0.00006 -1.08537 D35 1.03086 0.00000 0.00004 0.00000 0.00005 1.03091 D36 -1.11246 0.00000 0.00001 0.00000 0.00001 -1.11245 D37 1.00979 0.00000 0.00002 0.00001 0.00002 1.00981 D38 3.12609 0.00000 0.00000 0.00000 0.00001 3.12609 D39 -1.04172 0.00000 0.00003 -0.00001 0.00002 -1.04170 D40 1.09004 0.00000 0.00004 -0.00001 0.00004 1.09008 D41 -3.13004 0.00000 0.00004 -0.00001 0.00003 -3.13001 D42 3.12870 0.00000 0.00001 -0.00001 0.00000 3.12870 D43 -1.02272 0.00000 0.00003 -0.00001 0.00002 -1.02270 D44 1.04039 0.00000 0.00002 -0.00001 0.00001 1.04040 D45 1.02416 0.00000 0.00002 -0.00001 0.00001 1.02417 D46 -3.12726 0.00000 0.00003 -0.00001 0.00003 -3.12724 D47 -1.06416 0.00000 0.00003 -0.00001 0.00002 -1.06414 D48 -0.02908 0.00000 0.00001 0.00000 0.00001 -0.02907 D49 -3.13862 0.00000 0.00001 0.00000 0.00001 -3.13861 D50 2.04321 0.00000 0.00002 0.00000 0.00002 2.04323 D51 -1.06633 0.00000 0.00001 0.00000 0.00001 -1.06631 D52 -2.13124 0.00000 0.00003 0.00000 0.00003 -2.13121 D53 1.04241 0.00000 0.00002 0.00000 0.00002 1.04243 D54 1.00686 0.00000 -0.00009 0.00001 -0.00008 1.00678 D55 3.10340 0.00000 -0.00008 0.00000 -0.00007 3.10333 D56 -1.08912 0.00000 -0.00010 0.00000 -0.00009 -1.08921 D57 -1.13171 0.00000 -0.00009 0.00000 -0.00009 -1.13180 D58 0.96483 0.00000 -0.00008 0.00000 -0.00009 0.96474 D59 3.05549 0.00000 -0.00010 0.00000 -0.00010 3.05539 D60 3.08482 0.00000 -0.00009 0.00001 -0.00008 3.08474 D61 -1.10182 0.00000 -0.00008 0.00000 -0.00008 -1.10190 D62 0.98884 0.00000 -0.00010 0.00000 -0.00010 0.98874 D63 2.36956 0.00000 0.00005 0.00005 0.00009 2.36965 D64 -0.78749 0.00000 0.00002 0.00003 0.00006 -0.78743 D65 -1.76478 0.00000 0.00006 0.00005 0.00011 -1.76468 D66 1.36135 0.00000 0.00003 0.00004 0.00007 1.36142 D67 0.30953 0.00000 0.00005 0.00005 0.00010 0.30963 D68 -2.84752 0.00000 0.00003 0.00003 0.00006 -2.84746 D69 -0.01469 0.00000 0.00003 0.00000 0.00003 -0.01466 D70 3.13772 0.00000 -0.00004 0.00000 -0.00003 3.13769 D71 3.10432 0.00000 0.00003 0.00000 0.00003 3.10435 D72 -0.02646 0.00000 -0.00003 0.00001 -0.00003 -0.02648 D73 2.83214 0.00000 -0.00009 0.00000 -0.00009 2.83205 D74 -0.30729 0.00000 -0.00010 0.00000 -0.00010 -0.30738 D75 -0.32076 0.00000 -0.00002 0.00000 -0.00003 -0.32079 D76 2.82300 0.00000 -0.00003 -0.00001 -0.00003 2.82296 D77 3.13242 0.00000 0.00003 0.00000 0.00003 3.13245 D78 -0.02776 0.00000 -0.00001 0.00000 -0.00001 -0.02777 D79 -0.01133 0.00000 0.00004 0.00000 0.00004 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13611 0.00000 0.00002 0.00000 0.00002 -3.13609 D82 -0.00089 0.00000 -0.00004 0.00000 -0.00003 -0.00092 D83 0.00761 0.00000 0.00001 0.00000 0.00001 0.00762 D84 -3.14035 0.00000 -0.00004 0.00000 -0.00004 -3.14040 D85 0.00734 0.00000 -0.00006 0.00000 -0.00006 0.00728 D86 3.13921 0.00000 -0.00003 0.00000 -0.00003 3.13919 D87 -3.11592 0.00000 -0.00002 0.00000 -0.00002 -3.11594 D88 0.01596 0.00000 0.00001 0.00000 0.00001 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00046 0.00000 0.00002 0.00000 0.00002 0.00048 D91 0.00619 0.00000 -0.00003 0.00000 -0.00003 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 -0.00001 -3.13144 D93 3.14143 0.00000 0.00006 -0.00001 0.00005 3.14148 D94 0.00298 0.00000 0.00002 0.00000 0.00002 0.00300 D95 -0.00412 0.00000 0.00003 0.00000 0.00003 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 0.00003 0.00000 -0.00005 0.00000 -0.00005 -0.00002 D98 -3.13517 0.00000 0.00001 0.00000 0.00001 -3.13516 D99 3.13847 0.00000 -0.00002 0.00000 -0.00002 3.13846 D100 0.00327 0.00000 0.00004 0.00000 0.00004 0.00331 D101 -3.10954 0.00000 -0.00001 0.00000 -0.00001 -3.10956 D102 0.02703 0.00000 0.00002 0.00000 0.00002 0.02704 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13828 0.00000 0.00003 0.00000 0.00003 3.13831 D105 -0.02232 0.00000 0.00002 0.00000 0.00002 -0.02230 D106 3.10857 0.00000 -0.00001 0.00001 0.00000 3.10857 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13922 0.00000 0.00002 0.00000 0.00002 3.13925 D110 -0.00038 0.00000 0.00001 0.00000 0.00001 -0.00037 D111 0.00269 0.00000 -0.00001 0.00000 -0.00001 0.00268 D112 -3.13691 0.00000 -0.00002 0.00000 -0.00002 -3.13694 D113 -3.14046 0.00000 -0.00001 0.00000 -0.00001 -3.14047 D114 0.00055 0.00000 -0.00002 0.00000 -0.00002 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14015 0.00000 -0.00001 0.00000 0.00000 3.14014 D117 0.00069 0.00000 -0.00002 0.00000 -0.00002 0.00067 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14117 D119 -3.14031 0.00000 -0.00001 0.00000 -0.00001 -3.14032 D120 0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00072 0.00000 0.00002 0.00000 0.00002 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000488 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-3.220339D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992889 7.927186 6.676597 2 9 0 -2.008217 10.811981 2.835801 3 9 0 2.410623 9.471179 -0.001281 4 8 0 1.072970 8.393580 4.469779 5 7 0 1.117577 11.168651 5.085054 6 7 0 2.150459 10.905428 5.917322 7 7 0 2.702124 12.547860 4.464173 8 7 0 -0.511186 7.358239 6.486012 9 7 0 3.789616 4.282789 11.979359 10 6 0 3.071544 11.757031 5.506383 11 6 0 1.466718 12.143129 4.227414 12 6 0 -0.104986 10.395914 5.144851 13 6 0 -0.064655 9.168955 4.192748 14 6 0 -1.365132 8.319010 4.371659 15 6 0 -1.373274 7.103738 3.433121 16 6 0 -1.499132 7.858967 5.799891 17 6 0 -2.209204 7.235549 8.040136 18 6 0 -0.890804 7.007273 7.765121 19 6 0 2.997904 4.745149 11.268993 20 6 0 0.109870 6.429488 8.681378 21 6 0 -0.108332 6.399026 10.064157 22 6 0 0.832858 5.844360 10.916445 23 6 0 2.017670 5.317023 10.389959 24 6 0 2.251557 5.349831 9.010925 25 6 0 1.300928 5.903318 8.167533 26 6 0 0.061703 9.652652 2.750730 27 6 0 1.187182 9.326280 1.996226 28 6 0 1.312077 9.800855 0.700733 29 6 0 0.351353 10.601333 0.105445 30 6 0 -0.777140 10.933131 0.846804 31 6 0 -0.900395 10.457887 2.141111 32 1 0 4.041886 11.814018 5.978992 33 1 0 0.798925 12.522170 3.467269 34 1 0 0.906308 7.948045 5.319917 35 1 0 -2.219951 8.956351 4.135352 36 1 0 -2.757693 7.021834 8.945341 37 1 0 -1.011594 6.826157 10.485611 38 1 0 0.658250 5.826230 11.986001 39 1 0 3.170449 4.941516 8.606040 40 1 0 1.475894 5.925100 7.098406 41 1 0 1.960851 8.706598 2.429077 42 1 0 0.483656 10.955172 -0.909706 43 1 0 -1.560767 11.556284 0.432866 44 1 0 -0.945927 11.045321 4.899825 45 1 0 -0.211060 10.061052 6.177045 46 1 0 -0.493706 6.482386 3.614197 47 1 0 -2.269540 6.501871 3.599610 48 1 0 -1.364729 7.426111 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903401 0.000000 3 F 8.727882 5.419680 0.000000 4 O 4.649600 4.244085 4.789667 0.000000 5 N 5.471384 3.867421 5.515812 2.842811 0.000000 6 N 5.991699 5.176784 6.095459 3.092854 1.352332 7 N 7.660198 5.277517 5.430581 4.462310 2.190548 8 N 2.553209 5.243422 7.422025 2.765263 4.374334 9 N 9.348973 12.643175 13.128471 8.981791 10.103778 10 C 7.267356 5.816279 5.999691 4.047425 2.083674 11 C 6.607630 3.972873 5.090395 3.777948 1.344267 12 C 4.096444 3.021111 5.802249 2.419223 1.447535 13 C 4.035598 2.884142 4.879367 1.404330 2.488507 14 C 2.848835 2.997886 5.891216 2.441215 3.846197 15 C 3.717708 3.809332 5.631854 2.953381 5.045467 16 C 1.733372 4.214889 7.179067 2.944608 4.279272 17 C 1.718069 6.317940 9.539666 4.986096 5.938794 18 C 2.539663 6.326343 8.791317 4.078914 5.341668 19 C 8.191767 11.531974 12.235167 7.952719 9.112525 20 C 3.986146 7.606794 9.483350 4.745819 6.033961 21 C 4.704413 8.679451 10.821104 6.055641 7.003116 22 C 6.078718 9.901807 11.612058 6.936547 7.901536 23 C 6.760748 10.171904 11.197736 6.738412 7.949449 24 C 6.292540 9.279705 9.911138 5.592449 7.110348 25 C 4.975520 7.966981 8.982793 4.463940 6.104018 26 C 5.264998 2.373995 3.622695 2.358612 2.976943 27 C 6.429334 3.622536 2.346878 2.646023 3.597226 28 C 7.599627 4.074953 1.344735 4.030297 4.596843 29 C 7.843154 3.614801 2.351432 4.943916 5.070055 30 C 6.923275 2.342293 3.608099 4.795640 4.648460 31 C 5.599430 1.354713 4.065252 3.684864 3.639257 32 H 8.067353 6.891116 6.626732 4.774053 3.125253 33 H 6.766944 3.347170 4.892540 4.257391 2.133256 34 H 4.128530 4.781989 5.735681 0.974173 3.236063 35 H 2.848604 2.275308 6.230489 3.357362 4.115252 36 H 2.454012 7.228652 10.618513 6.048663 6.864082 37 H 4.432424 8.683297 11.343836 6.556864 7.249596 38 H 6.777507 10.756111 12.651142 7.953420 8.739309 39 H 7.115035 9.725051 9.756083 5.781421 7.442368 40 H 4.914906 7.361416 7.990866 3.628419 5.628216 41 H 6.571792 4.511271 2.587184 2.247393 3.718472 42 H 8.877334 4.500973 2.596280 5.987311 6.031963 43 H 7.362439 2.555053 4.506449 5.765061 5.382067 44 H 4.131555 2.333046 6.145338 3.360448 2.075468 45 H 3.541400 3.867503 6.737424 2.709973 2.045604 46 H 4.208522 4.652423 5.517218 2.615179 5.169211 47 H 3.467363 4.385058 6.609624 3.938036 5.954657 48 H 4.613122 3.475247 4.914426 3.347505 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471053 6.430036 0.000000 9 N 9.126581 11.223727 7.624444 0.000000 10 C 1.320036 1.359442 5.757169 9.913594 0.000000 11 C 2.203451 1.321397 5.648765 11.281554 2.088134 12 C 2.437898 3.601952 3.345323 9.962366 3.474721 13 C 3.300943 4.375583 2.955866 9.968016 4.273115 14 C 4.630120 5.868074 2.474428 10.036913 5.726402 15 C 5.748113 6.878256 3.182469 10.375518 6.760766 16 C 4.755442 6.435869 1.302892 8.885141 6.014327 17 C 6.081202 8.070273 2.305129 7.760291 7.399324 18 C 5.278187 7.382648 1.379640 6.862139 6.585005 19 C 8.204119 10.357381 6.482195 1.159830 9.076319 20 C 5.642522 7.870138 2.463315 5.387534 6.872759 21 C 6.527329 8.778760 3.726325 4.831196 7.719658 22 C 7.234757 9.490146 4.871039 3.508662 8.321067 23 C 7.159077 9.373815 5.079614 2.595308 8.150685 24 C 6.359659 8.525701 4.247545 3.509388 7.348905 25 C 5.550339 7.734866 2.868461 4.832153 6.669539 26 C 3.994953 4.276673 4.420958 11.309304 4.591424 27 C 4.335505 4.331788 5.188046 11.483572 4.666966 28 C 5.397756 4.862278 6.539122 12.798228 5.478742 29 C 6.091565 5.321052 7.209249 13.882920 6.156721 30 C 5.855062 5.272379 6.682159 13.748312 6.099414 31 C 4.875220 4.768935 5.351399 12.526738 5.365550 32 H 2.099246 2.151316 6.390736 9.632625 1.080819 33 H 3.231603 2.148638 6.123348 12.218319 3.147733 34 H 3.263575 5.011542 1.927937 8.129929 4.385361 35 H 5.106350 6.101957 3.316541 10.930944 6.141942 36 H 6.952780 8.968134 3.347874 7.718477 8.260056 37 H 6.892626 9.098753 4.065749 5.634858 8.110379 38 H 8.053186 10.292503 5.827908 3.491090 9.109546 39 H 6.621015 8.673572 4.887689 3.492359 7.487917 40 H 5.162719 7.232135 2.525352 5.645724 6.252364 41 H 4.127791 4.409807 4.938397 10.682806 4.473097 42 H 7.027732 6.028004 8.283978 14.885498 6.964649 43 H 6.654027 5.950370 7.440819 14.657825 6.873077 44 H 3.262281 3.969344 4.037272 10.875524 4.124865 45 H 2.521349 4.195806 2.736921 9.113758 3.755213 46 H 5.644404 6.908384 3.002457 9.651996 6.641781 47 H 6.655787 7.875207 3.486616 10.576289 7.731731 48 H 6.075153 6.861176 4.185006 11.331924 6.939174 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345446 1.553562 0.000000 14 C 4.760679 2.549377 1.563859 0.000000 15 C 5.838828 3.921351 2.560203 1.535515 0.000000 16 C 5.442701 2.967966 2.521250 1.506467 2.487531 17 C 7.220360 4.774759 4.810358 3.917151 4.684094 18 C 6.667106 4.355022 4.256435 3.668955 4.359852 19 C 10.327559 8.891804 8.889463 8.909645 9.277447 20 C 7.370518 5.318433 5.261458 4.931492 5.495319 21 C 8.339249 6.338351 6.492138 6.137623 6.787292 22 C 9.209746 7.409959 7.554241 7.334118 7.902733 23 C 9.212830 7.603418 7.588075 7.528294 7.942823 24 C 8.345469 6.779585 6.570036 6.589329 6.879498 25 C 7.381549 5.594338 5.322417 5.229924 5.568395 26 C 3.218250 2.512377 1.526219 2.538084 3.003628 27 C 3.604299 3.567584 2.533092 3.629267 3.682431 28 C 4.236465 4.702376 3.806423 4.779017 4.685242 29 C 4.540022 5.064193 4.350955 5.133799 5.126494 30 C 4.234089 4.383332 3.849063 4.427636 4.659255 31 C 3.577138 3.107888 2.563010 3.125079 3.625358 32 H 3.131746 4.461318 5.201029 6.635845 7.615258 33 H 1.080481 2.855224 3.537816 4.813275 5.837724 34 H 4.371082 2.654323 1.924552 2.489227 3.077230 35 H 4.873967 2.750365 2.166517 1.092136 2.154568 36 H 8.144455 5.732800 5.869388 4.953833 5.684002 37 H 8.577719 6.487590 6.781263 6.303492 7.067212 38 H 10.037555 8.262317 8.510652 8.263549 8.883179 39 H 8.598739 7.242843 6.914788 7.064627 7.216628 40 H 6.848837 5.128717 4.619387 4.608404 4.789703 41 H 3.909978 3.807480 2.725250 3.871177 3.833231 42 H 5.363548 6.108758 5.433807 6.185481 6.094414 43 H 4.889647 5.066415 4.698341 5.102186 5.372323 44 H 2.734625 1.090389 2.190284 2.808463 4.227283 45 H 3.309237 1.090326 2.180529 2.761523 4.198281 46 H 6.021903 4.220155 2.781450 2.169406 1.092020 47 H 6.795407 4.715574 3.510936 2.171637 1.092362 48 H 5.800444 4.242458 2.824762 2.173957 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613741 5.702312 0.000000 20 C 3.596564 2.537525 1.474690 4.227704 0.000000 21 C 4.716961 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411655 3.775476 2.453564 2.420869 23 C 6.316494 5.202776 4.266842 1.435478 2.792226 24 C 5.538427 4.939307 3.764781 2.453883 2.420967 25 C 4.155795 3.756607 2.486834 3.720233 1.399825 26 C 3.866639 6.243174 5.748862 10.259905 6.750089 27 C 4.882331 7.241233 6.555606 10.499985 7.365003 28 C 6.138015 8.535049 7.909637 11.835974 8.746548 29 C 6.585710 8.991344 8.551658 12.881145 9.539876 30 C 5.874080 8.213826 7.955400 12.695041 9.080206 31 C 4.527642 6.847988 6.598206 11.452088 7.747498 32 H 6.810094 8.017906 7.115229 8.890608 7.194220 33 H 5.698040 7.609752 7.193109 11.233186 8.048759 34 H 2.454476 4.196864 3.177057 7.072822 3.773560 35 H 2.120029 4.267156 4.329060 9.790253 5.699076 36 H 3.489788 1.079773 2.208711 6.611319 2.939978 37 H 4.822900 2.753583 2.729187 4.584795 2.161084 38 H 6.859612 5.077236 4.648684 2.675223 3.403700 39 H 6.179886 5.875671 4.633387 2.675752 3.403951 40 H 3.778461 4.022945 2.686423 4.593756 2.150868 41 H 4.904319 7.144042 6.284346 9.742313 6.906709 42 H 7.650923 10.059163 9.629521 13.899875 10.611806 43 H 6.517585 8.772673 8.654728 13.586563 9.854594 44 H 3.356934 5.096253 4.951646 9.788374 6.059767 45 H 2.578866 3.930287 3.508504 8.030205 4.423001 46 H 2.771844 4.806155 4.202781 8.590997 5.103277 47 H 2.697494 4.501133 4.416767 9.468446 5.611702 48 H 3.440343 5.716534 5.412667 10.250117 6.538731 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789119 2.426576 1.399112 0.000000 25 C 2.414316 2.789101 2.407621 1.386129 0.000000 26 C 8.006323 9.043045 8.998961 7.905680 6.703353 27 C 8.679786 9.582256 9.339091 8.133330 7.057949 28 C 10.062986 10.965595 10.699705 9.473833 8.422827 29 C 10.818809 11.821098 11.682113 10.511737 9.379248 30 C 10.293930 11.396725 11.420308 10.344037 9.121976 31 C 8.937358 10.064556 10.148255 9.122575 7.868144 32 H 7.952044 8.385292 8.109564 7.360951 6.873059 33 H 9.046267 10.004226 10.065939 9.180671 8.133493 34 H 5.092815 5.979299 5.819169 4.709984 3.527826 35 H 6.793348 8.061474 8.385837 7.534759 6.162474 36 H 2.942576 4.261896 5.272324 5.281333 4.281176 37 H 1.084411 2.133435 3.385716 3.873292 3.401893 38 H 2.146911 1.083867 2.157468 3.408322 3.872942 39 H 3.873093 3.408435 2.156912 1.083982 2.147664 40 H 3.395594 3.872653 3.390811 2.142503 1.083569 41 H 8.240197 9.027745 8.652634 7.394127 6.420573 42 H 11.896831 12.887986 12.721020 11.531012 10.420433 43 H 11.021282 12.176246 12.283212 11.253310 9.998520 44 H 6.997138 8.149466 8.469822 7.717749 6.493572 45 H 5.341406 6.429010 6.724708 6.024198 4.851279 46 H 6.462000 7.449139 7.319565 6.159856 4.928377 47 H 6.817020 7.974539 8.117443 7.144918 5.828588 48 H 7.844315 8.946482 8.938438 7.825042 6.542928 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561927 5.495507 6.274129 7.041959 7.094950 33 H 3.048124 3.539551 3.914409 3.897665 3.446137 34 H 3.196836 3.609064 4.993436 5.876957 5.635022 35 H 2.758253 4.039958 4.998501 5.055464 4.099257 36 H 7.296807 8.316412 9.605183 10.031088 9.209078 37 H 8.304783 9.118931 10.487712 11.129125 10.479924 38 H 10.014370 10.598384 11.982587 12.807943 12.337848 39 H 8.132882 8.176133 9.463646 10.594383 10.568285 40 H 5.898887 6.138699 7.481880 8.487240 8.321001 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908119 3.404802 2.147614 1.083161 2.162272 43 H 3.410091 3.868880 3.377354 2.162253 1.083392 44 H 2.751991 3.992009 4.927438 4.986595 4.058085 45 H 3.461333 4.469253 5.690136 6.121482 5.430694 46 H 3.332363 3.678444 4.770887 5.476421 5.248612 47 H 4.010326 4.743106 5.666989 5.990313 5.425980 48 H 2.668831 3.205867 3.956861 4.271303 3.876140 31 32 33 34 35 31 C 0.000000 32 H 6.402699 0.000000 33 H 2.984568 4.162575 0.000000 34 H 4.434894 5.021153 4.936240 0.000000 35 H 2.823621 7.125719 4.719642 3.491901 0.000000 36 H 7.845607 8.831677 8.538882 5.237029 5.212247 37 H 9.101237 8.409877 9.218442 5.623289 6.806148 38 H 10.991064 9.131635 10.836245 7.000023 8.928292 39 H 9.423239 7.408918 9.460308 4.996415 8.072322 40 H 7.125144 6.520488 7.560740 2.753136 5.623828 41 H 3.366997 5.156420 4.121469 3.169293 4.522484 42 H 3.386794 7.800819 4.659698 6.930342 6.062787 43 H 2.135573 7.887691 3.963418 6.556609 4.571934 44 H 2.820931 5.160792 2.697741 3.633232 2.563465 45 H 4.113566 4.604309 3.797376 2.539288 3.069938 46 H 4.259107 7.388515 6.178307 2.649090 3.061377 47 H 4.433040 8.585713 6.758476 3.890615 2.512757 48 H 3.077172 7.833864 5.640278 3.743951 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726918 2.457519 0.000000 39 H 6.291718 4.957231 4.303255 0.000000 40 H 4.747342 4.297983 4.956502 2.472229 0.000000 41 H 8.219780 8.790861 10.066185 7.334429 5.456605 42 H 11.095018 12.212198 13.879330 11.572914 9.508733 43 H 9.718853 11.123551 13.085584 11.529976 9.239100 44 H 5.986413 7.000476 8.945736 8.242392 6.075824 45 H 4.835870 5.446939 7.241090 6.598809 4.560792 46 H 5.817021 6.899473 8.476122 6.381130 4.040991 47 H 5.393096 7.007468 8.908423 7.555960 5.157763 48 H 6.714342 8.125953 9.937014 8.086161 5.700495 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474771 5.983518 4.537933 0.000000 45 H 4.538613 7.176638 6.087120 1.772035 0.000000 46 H 3.518022 6.436361 6.083086 4.762113 4.410775 47 H 4.911942 6.909841 6.006473 4.907693 4.852657 48 H 3.563804 5.172599 4.574419 4.424436 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774570 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319490 0.0729771 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4894000413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4469444018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000098 -0.000033 0.000031 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3672 3561. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1365 734. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 -0.000000214 0.000002279 0.000001258 2 9 0.000000317 0.000001921 0.000001350 3 9 -0.000001820 -0.000000377 -0.000000536 4 8 -0.000001425 -0.000000540 0.000000337 5 7 0.000001437 -0.000000673 0.000000262 6 7 0.000001777 -0.000001160 -0.000000223 7 7 0.000001552 -0.000001284 -0.000000488 8 7 -0.000000277 0.000000459 0.000000162 9 7 -0.000000334 -0.000002596 -0.000001924 10 6 0.000001966 -0.000001746 -0.000000402 11 6 0.000002261 -0.000000145 0.000000211 12 6 0.000001367 -0.000000042 0.000000382 13 6 0.000000123 0.000000839 0.000000203 14 6 -0.000000621 0.000000790 0.000000482 15 6 -0.000001277 0.000001480 0.000000745 16 6 0.000000011 0.000000633 0.000000638 17 6 0.000000125 0.000001461 0.000000529 18 6 0.000000194 0.000000109 -0.000000366 19 6 0.000000414 -0.000003407 -0.000001618 20 6 0.000000120 -0.000000331 -0.000000093 21 6 0.000000543 -0.000000677 -0.000000574 22 6 0.000000786 -0.000001120 -0.000000875 23 6 -0.000000389 -0.000001478 -0.000000998 24 6 -0.000000777 -0.000001839 -0.000000810 25 6 -0.000000742 -0.000000749 -0.000000613 26 6 -0.000000787 0.000000535 -0.000000018 27 6 -0.000000965 0.000000077 -0.000000114 28 6 -0.000000538 0.000000046 -0.000000360 29 6 -0.000000896 0.000000856 0.000000328 30 6 -0.000000306 0.000001322 0.000001037 31 6 0.000000203 0.000000925 0.000000752 32 1 0.000002260 -0.000002362 -0.000001028 33 1 0.000001786 -0.000000108 0.000000386 34 1 -0.000000236 0.000000088 -0.000000524 35 1 -0.000000216 0.000001914 0.000000859 36 1 0.000000439 0.000001452 0.000000979 37 1 0.000000862 0.000000138 0.000000198 38 1 0.000000995 -0.000001235 -0.000000568 39 1 -0.000001040 -0.000002155 -0.000001451 40 1 -0.000001133 -0.000000935 -0.000000777 41 1 -0.000001032 -0.000000482 -0.000000624 42 1 -0.000000867 0.000000867 0.000000279 43 1 -0.000000047 0.000001904 0.000001200 44 1 0.000001134 0.000000918 0.000000568 45 1 0.000001300 0.000000217 0.000000560 46 1 -0.000002098 0.000000815 -0.000000113 47 1 -0.000002110 0.000001771 0.000000757 48 1 -0.000001827 0.000001623 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000661 RMS 0.000000188 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= -3.36D-09 DEPred=-3.22D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00223 0.00251 0.00350 0.00554 Eigenvalues --- 0.00673 0.00834 0.00978 0.01239 0.01355 Eigenvalues --- 0.01659 0.01801 0.01837 0.01984 0.02032 Eigenvalues --- 0.02081 0.02114 0.02148 0.02165 0.02191 Eigenvalues --- 0.02200 0.02204 0.02223 0.02227 0.02243 Eigenvalues --- 0.02292 0.02324 0.02371 0.02502 0.02573 Eigenvalues --- 0.02708 0.02836 0.03647 0.04322 0.04571 Eigenvalues --- 0.04865 0.05115 0.05148 0.05448 0.05592 Eigenvalues --- 0.05719 0.06084 0.06316 0.06792 0.07325 Eigenvalues --- 0.07710 0.08139 0.08414 0.08661 0.11939 Eigenvalues --- 0.12835 0.14045 0.14367 0.14784 0.15157 Eigenvalues --- 0.15648 0.15698 0.15776 0.15904 0.15947 Eigenvalues --- 0.15980 0.16005 0.16070 0.16685 0.17724 Eigenvalues --- 0.18392 0.19476 0.20561 0.20895 0.21277 Eigenvalues --- 0.21713 0.22126 0.22424 0.22846 0.23203 Eigenvalues --- 0.23531 0.23834 0.24395 0.24506 0.24885 Eigenvalues --- 0.25107 0.25708 0.25927 0.26470 0.27543 Eigenvalues --- 0.28668 0.29157 0.29748 0.30269 0.30734 Eigenvalues --- 0.32178 0.33182 0.33478 0.33894 0.34379 Eigenvalues --- 0.34518 0.34705 0.34808 0.35075 0.35348 Eigenvalues --- 0.35412 0.35519 0.35585 0.35615 0.35656 Eigenvalues --- 0.35951 0.36022 0.36160 0.36346 0.36804 Eigenvalues --- 0.37820 0.39204 0.39506 0.40961 0.41682 Eigenvalues --- 0.42027 0.43214 0.43593 0.44625 0.45740 Eigenvalues --- 0.46407 0.46434 0.46944 0.47102 0.47587 Eigenvalues --- 0.48450 0.49357 0.49707 0.51264 0.51857 Eigenvalues --- 0.53207 0.53780 0.54294 0.56134 0.60114 Eigenvalues --- 0.63443 0.66208 1.26437 Eigenvalue 1 is 5.79D-07 Eigenvector: D18 D19 D15 D5 D16 1 0.29343 0.27544 0.22535 0.21922 0.20737 D7 D17 D6 D74 D76 1 0.19591 0.19247 0.19197 0.16405 0.15782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-2.02830787D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.31936 0.00962 0.63830 0.04637 -0.01365 Iteration 1 RMS(Cart)= 0.00007699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 -0.00001 -0.00001 2.54117 R5 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R6 1.84092 0.00000 0.00000 0.00001 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49450 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 -0.00001 -0.00001 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04181 R18 2.93581 0.00000 0.00000 0.00001 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R20 2.06042 0.00000 0.00000 0.00001 0.00001 2.06042 R21 2.95527 0.00000 0.00000 0.00001 0.00001 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 -0.00001 -0.00001 2.84680 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06383 R26 2.06362 0.00000 0.00000 0.00000 -0.00001 2.06361 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 -0.00001 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 0.00000 -0.00001 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00001 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 -0.00001 -0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 -0.00001 -0.00001 2.63592 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61721 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11267 0.00000 0.00000 0.00002 0.00002 2.11269 A5 2.25583 0.00000 0.00000 -0.00002 -0.00002 2.25581 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00001 0.00001 1.78570 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95775 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00001 0.00001 1.95452 A16 1.90091 0.00000 0.00000 -0.00001 -0.00001 1.90090 A17 1.86004 0.00000 0.00000 0.00002 0.00001 1.86005 A18 1.93122 0.00000 0.00000 -0.00002 -0.00003 1.93119 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00001 0.00000 1.91367 A22 1.92944 0.00000 0.00000 -0.00001 -0.00001 1.92943 A23 1.86952 0.00000 0.00000 0.00001 0.00001 1.86953 A24 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A25 1.90804 0.00000 0.00000 -0.00001 -0.00001 1.90803 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 -0.00001 -0.00001 1.94402 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90229 A32 1.88991 0.00000 0.00000 0.00000 0.00001 1.88992 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00001 0.00001 2.14618 A41 2.15218 0.00000 0.00000 -0.00001 -0.00001 2.15217 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 -0.00001 -0.00001 2.10982 A44 2.24718 0.00000 0.00000 0.00001 0.00001 2.24719 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00001 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00001 0.00001 2.10023 A53 2.07649 0.00000 0.00000 -0.00001 -0.00001 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 -0.00001 2.09835 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A64 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 -0.00001 -0.00001 2.09917 A67 2.13979 0.00000 0.00000 0.00001 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08877 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06209 A76 2.10240 0.00000 0.00000 -0.00001 -0.00001 2.10239 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.08382 0.00000 0.00000 0.00001 0.00001 2.08383 A82 2.05165 0.00000 0.00000 -0.00001 -0.00001 2.05164 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 -0.00001 0.00000 -0.00001 3.14140 A85 3.14201 0.00000 -0.00001 -0.00003 -0.00004 3.14197 D1 0.00022 0.00000 0.00000 0.00002 0.00001 0.00023 D2 3.12767 0.00000 0.00000 -0.00002 -0.00002 3.12765 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11299 0.00000 0.00000 -0.00002 -0.00002 -3.11301 D5 1.26202 0.00000 0.00000 0.00007 0.00007 1.26210 D6 -0.85160 0.00000 0.00000 0.00006 0.00006 -0.85154 D7 -2.95250 0.00000 0.00000 0.00006 0.00007 -2.95244 D8 0.00515 0.00000 0.00000 -0.00001 -0.00001 0.00514 D9 3.08651 0.00000 0.00000 0.00001 0.00001 3.08652 D10 -0.00620 0.00000 0.00000 -0.00001 0.00000 -0.00620 D11 -3.14044 0.00000 0.00000 0.00000 -0.00001 -3.14044 D12 -3.08115 0.00000 0.00000 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-0.00003 -0.00003 -0.00875 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-1.049513D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992885 7.927289 6.676667 2 9 0 -2.008213 10.811957 2.835763 3 9 0 2.410697 9.471154 -0.001205 4 8 0 1.072952 8.393585 4.469838 5 7 0 1.117575 11.168715 5.085011 6 7 0 2.150500 10.905527 5.917242 7 7 0 2.702039 12.547990 4.464084 8 7 0 -0.511215 7.358222 6.486030 9 7 0 3.789638 4.282705 11.979294 10 6 0 3.071540 11.757160 5.506267 11 6 0 1.466649 12.143212 4.227363 12 6 0 -0.104978 10.395960 5.144842 13 6 0 -0.064654 9.168969 4.192777 14 6 0 -1.365138 8.319029 4.371698 15 6 0 -1.373263 7.103739 3.433184 16 6 0 -1.499144 7.859012 5.799934 17 6 0 -2.209206 7.235609 8.040186 18 6 0 -0.890821 7.007276 7.765145 19 6 0 2.997908 4.745043 11.268935 20 6 0 0.109846 6.429454 8.681383 21 6 0 -0.108357 6.398932 10.064157 22 6 0 0.832841 5.844254 10.916426 23 6 0 2.017656 5.316935 10.389923 24 6 0 2.251539 5.349795 9.010888 25 6 0 1.300913 5.903317 8.167521 26 6 0 0.061717 9.652636 2.750750 27 6 0 1.187218 9.326267 1.996277 28 6 0 1.312137 9.800822 0.700781 29 6 0 0.351413 10.601281 0.105463 30 6 0 -0.777106 10.933061 0.846784 31 6 0 -0.900383 10.457835 2.141096 32 1 0 4.041898 11.814187 5.978835 33 1 0 0.798817 12.522227 3.467243 34 1 0 0.906250 7.948023 5.319957 35 1 0 -2.219959 8.956357 4.135366 36 1 0 -2.757696 7.021930 8.945398 37 1 0 -1.011617 6.826046 10.485636 38 1 0 0.658238 5.826097 11.985984 39 1 0 3.170435 4.941503 8.605988 40 1 0 1.475884 5.925146 7.098395 41 1 0 1.960885 8.706603 2.429160 42 1 0 0.483738 10.955103 -0.909693 43 1 0 -1.560734 11.556195 0.432819 44 1 0 -0.945925 11.045350 4.899772 45 1 0 -0.211065 10.061140 6.177053 46 1 0 -0.493710 6.482382 3.614302 47 1 0 -2.269541 6.501882 3.599651 48 1 0 -1.364675 7.426092 2.389590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903410 0.000000 3 F 8.727897 5.419677 0.000000 4 O 4.649577 4.244090 4.789670 0.000000 5 N 5.471389 3.867421 5.515747 2.842846 0.000000 6 N 5.991747 5.176790 6.095337 3.092885 1.352334 7 N 7.660193 5.277472 5.430525 4.462403 2.190542 8 N 2.553207 5.243447 7.422012 2.765247 4.374433 9 N 9.348982 12.643194 13.128360 8.981740 10.103870 10 C 7.267392 5.816260 5.999565 4.047489 2.083675 11 C 6.607612 3.972840 5.090374 3.778028 1.344269 12 C 4.096441 3.021126 5.802213 2.419226 1.447538 13 C 4.035593 2.884149 4.879361 1.404326 2.488520 14 C 2.848842 2.997887 5.891231 2.441204 3.846217 15 C 3.717741 3.809325 5.631876 2.953358 5.045477 16 C 1.733374 4.214895 7.179072 2.944589 4.279307 17 C 1.718068 6.317965 9.539660 4.986066 5.938843 18 C 2.539662 6.326371 8.791297 4.078886 5.341755 19 C 8.191777 11.532002 12.235072 7.952674 9.112635 20 C 3.986143 7.606825 9.483311 4.745788 6.034071 21 C 4.704409 8.679512 10.821076 6.055621 7.003259 22 C 6.078714 9.901856 11.612006 6.936515 7.901668 23 C 6.760750 10.171933 11.197658 6.738371 7.949564 24 C 6.292538 9.279701 9.911041 5.592393 7.110430 25 C 4.975521 7.966975 8.982714 4.463884 6.104088 26 C 5.265001 2.373997 3.622692 2.358616 2.976929 27 C 6.429343 3.622539 2.346876 2.646026 3.597185 28 C 7.599642 4.074956 1.344730 4.030299 4.596788 29 C 7.843168 3.614797 2.351428 4.943917 5.069999 30 C 6.923285 2.342291 3.608094 4.795641 4.648431 31 C 5.599431 1.354714 4.065248 3.684864 3.639250 32 H 8.067411 6.891096 6.626575 4.774121 3.125255 33 H 6.766895 3.347120 4.892579 4.257468 2.133255 34 H 4.128480 4.781990 5.735682 0.974175 3.236157 35 H 2.848615 2.275314 6.230506 3.357357 4.115275 36 H 2.454003 7.228670 10.618507 6.048632 6.864120 37 H 4.432427 8.683390 11.343838 6.556862 7.249758 38 H 6.777503 10.756175 12.651096 7.953391 8.739450 39 H 7.115034 9.725025 9.755957 5.781353 7.442424 40 H 4.914908 7.361377 7.990767 3.628341 5.628242 41 H 6.571795 4.511272 2.587187 2.247392 3.718428 42 H 8.877354 4.500972 2.596271 5.987311 6.031903 43 H 7.362448 2.555047 4.506444 5.765061 5.382042 44 H 4.131550 2.333036 6.145289 3.360442 2.075468 45 H 3.541391 3.867516 6.737402 2.709986 2.045621 46 H 4.208529 4.652425 5.517266 2.615162 5.169230 47 H 3.467426 4.385038 6.609642 3.938024 5.954677 48 H 4.613166 3.475239 4.914429 3.347462 5.237756 6 7 8 9 10 6 N 0.000000 7 N 2.261315 0.000000 8 N 4.471199 6.430160 0.000000 9 N 9.126720 11.223911 7.624440 0.000000 10 C 1.320035 1.359444 5.757319 9.913789 0.000000 11 C 2.203453 1.321390 5.648863 11.281679 2.088135 12 C 2.437917 3.601945 3.345395 9.962412 3.474731 13 C 3.300957 4.375612 2.955880 9.967998 4.273137 14 C 4.630160 5.868098 2.474416 10.036889 5.726438 15 C 5.748134 6.878279 3.182414 10.375441 6.760789 16 C 4.755514 6.435911 1.302890 8.885138 6.014395 17 C 6.081301 8.070330 2.305126 7.760305 7.399422 18 C 5.278328 7.382761 1.379638 6.862145 6.585152 19 C 8.204284 10.357582 6.482193 1.159829 9.076538 20 C 5.642693 7.870297 2.463312 5.387542 6.872950 21 C 6.527537 8.778956 3.726329 4.831204 7.719891 22 C 7.234953 9.490347 4.871036 3.508671 8.321300 23 C 7.159252 9.374012 5.079609 2.595313 8.150905 24 C 6.359797 8.525866 4.247528 3.509397 7.349088 25 C 5.550465 7.735003 2.868443 4.832158 6.669697 26 C 3.994924 4.276668 4.420961 11.309269 4.591397 27 C 4.335428 4.331772 5.188040 11.483498 4.666898 28 C 5.397656 4.862223 6.539114 12.798144 5.478636 29 C 6.091474 5.320968 7.209244 13.882855 6.156609 30 C 5.855012 5.272315 6.682160 13.748278 6.099343 31 C 4.875201 4.768906 5.351402 12.526718 5.365518 32 H 2.099249 2.151315 6.390909 9.632880 1.080818 33 H 3.231603 2.148630 6.123415 12.218419 3.147732 34 H 3.263700 5.011693 1.927900 8.129899 4.385511 35 H 5.106393 6.101962 3.316543 10.930941 6.141972 36 H 6.952873 8.968178 3.347874 7.718514 8.260146 37 H 6.892850 9.098955 4.065768 5.634859 8.110621 38 H 8.053390 10.292713 5.827909 3.491098 9.109789 39 H 6.621119 8.673719 4.887668 3.492366 7.488072 40 H 5.162792 7.232227 2.525323 5.645728 6.252469 41 H 4.127704 4.409816 4.938381 10.682709 4.473034 42 H 7.027630 6.027904 8.283972 14.885424 6.964521 43 H 6.653985 5.950293 7.440822 14.657804 6.873007 44 H 3.262306 3.969307 4.037339 10.875595 4.124868 45 H 2.521405 4.195815 2.737028 9.113832 3.755254 46 H 5.644430 6.908440 3.002369 9.651877 6.641823 47 H 6.655830 7.875232 3.486576 10.576238 7.731770 48 H 6.075134 6.861161 4.184952 11.331825 6.939151 11 12 13 14 15 11 C 0.000000 12 C 2.522830 0.000000 13 C 3.345476 1.553563 0.000000 14 C 4.760696 2.549391 1.563864 0.000000 15 C 5.838845 3.921357 2.560199 1.535515 0.000000 16 C 5.442727 2.967988 2.521250 1.506463 2.487527 17 C 7.220395 4.774789 4.810357 3.917149 4.684086 18 C 6.667190 4.355080 4.256440 3.668945 4.359810 19 C 10.327701 8.891866 8.889455 8.909625 9.277369 20 C 7.370635 5.318501 5.261462 4.931477 5.495259 21 C 8.339399 6.338447 6.492158 6.137619 6.787234 22 C 9.209894 7.410041 7.554249 7.334104 7.902664 23 C 9.212970 7.603482 7.588069 7.528273 7.942746 24 C 8.345579 6.779621 6.570010 6.589293 6.879410 25 C 7.381640 5.594368 5.322391 5.229891 5.568319 26 C 3.218259 2.512368 1.526219 2.538088 3.003624 27 C 3.604303 3.567558 2.533089 3.629280 3.682444 28 C 4.236443 4.702348 3.806420 4.779032 4.685259 29 C 4.539974 5.064168 4.350951 5.133808 5.126504 30 C 4.234054 4.383324 3.849062 4.427636 4.659246 31 C 3.577128 3.107891 2.563009 3.125072 3.625337 32 H 3.131744 4.461333 5.201053 6.635892 7.615290 33 H 1.080478 2.855205 3.537842 4.813275 5.837732 34 H 4.371204 2.654363 1.924551 2.489186 3.077159 35 H 4.873970 2.750389 2.166527 1.092134 2.154565 36 H 8.144476 5.732820 5.869383 4.953829 5.684000 37 H 8.577882 6.487709 6.781306 6.303509 7.067177 38 H 10.037713 8.262407 8.510666 8.263541 8.883116 39 H 8.598829 7.242856 6.914745 7.064582 7.216534 40 H 6.848887 5.128710 4.619335 4.608357 4.789623 41 H 3.909998 3.807446 2.725241 3.871188 3.833247 42 H 5.363493 6.108733 5.433802 6.185492 6.094426 43 H 4.889601 5.066412 4.698339 5.102182 5.372309 44 H 2.734584 1.090395 2.190271 2.808457 4.227269 45 H 3.309236 1.090329 2.180539 2.761546 4.198302 46 H 6.021948 4.220161 2.781452 2.169403 1.092017 47 H 6.795421 4.715590 3.510937 2.171641 1.092363 48 H 5.800433 4.242448 2.824741 2.173957 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226559 1.365987 0.000000 19 C 7.735002 6.613756 5.702320 0.000000 20 C 3.596559 2.537522 1.474688 4.227714 0.000000 21 C 4.716961 3.034807 2.503555 3.719640 1.400217 22 C 5.972930 4.411652 3.775473 2.453578 2.420866 23 C 6.316490 5.202781 4.266843 1.435485 2.792229 24 C 5.538413 4.939311 3.764776 2.453889 2.420967 25 C 4.155783 3.756613 2.486831 3.720237 1.399826 26 C 3.866638 6.243175 5.748862 10.259880 6.750083 27 C 4.882334 7.241228 6.555594 10.499923 7.364978 28 C 6.138020 8.535047 7.909625 11.835903 8.746522 29 C 6.585712 8.991349 8.551652 12.881093 9.539859 30 C 5.874079 8.213835 7.955403 12.695019 9.080204 31 C 4.527636 6.847994 6.598210 11.452078 7.747501 32 H 6.810181 8.018033 7.115407 8.890887 7.194453 33 H 5.698039 7.609754 7.193159 11.233298 8.048841 34 H 2.454429 4.196814 3.177014 7.072797 3.773527 35 H 2.120029 4.267166 4.329067 9.790255 5.699079 36 H 3.489786 1.079773 2.208718 6.611355 2.939988 37 H 4.822915 2.753578 2.729196 4.584803 2.161086 38 H 6.859610 5.077231 4.648682 2.675237 3.403697 39 H 6.179868 5.875678 4.633383 2.675752 3.403952 40 H 3.778443 4.022955 2.686420 4.593757 2.150869 41 H 4.904318 7.144025 6.284320 9.742227 6.906668 42 H 7.650927 10.059170 9.629515 13.899815 10.611788 43 H 6.517582 8.772685 8.654736 13.586552 9.854599 44 H 3.356947 5.096294 4.951712 9.788459 6.059847 45 H 2.578901 3.930325 3.508588 8.030296 4.423099 46 H 2.771822 4.806113 4.202703 8.590876 5.103175 47 H 2.697510 4.501149 4.416745 9.468391 5.611661 48 H 3.440341 5.716533 5.412628 10.250021 6.538667 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407649 1.399664 0.000000 24 C 2.789117 2.426576 1.399114 0.000000 25 C 2.414312 2.789096 2.407620 1.386126 0.000000 26 C 8.006337 9.043044 8.998942 7.905636 6.703312 27 C 8.679775 9.582226 9.339040 8.133257 7.057887 28 C 10.062975 10.965562 10.699648 9.473753 8.422759 29 C 10.818814 11.821083 11.682072 10.511669 9.379190 30 C 10.293955 11.396734 11.420291 10.343990 9.121933 31 C 8.937388 10.064572 10.148249 9.122539 7.868108 32 H 7.952325 8.385580 8.109842 7.361189 6.873262 33 H 9.046380 10.004340 10.066047 9.180751 8.133553 34 H 5.092794 5.979272 5.819141 4.709943 3.527776 35 H 6.793368 8.061485 8.385836 7.534738 6.162455 36 H 2.942574 4.261904 5.272347 5.281359 4.281202 37 H 1.084411 2.133428 3.385716 3.873291 3.401893 38 H 2.146910 1.083868 2.157469 3.408323 3.872938 39 H 3.873091 3.408435 2.156913 1.083982 2.147663 40 H 3.395591 3.872648 3.390810 2.142498 1.083569 41 H 8.240164 9.027691 8.652562 7.394037 6.420496 42 H 11.896834 12.887968 12.720973 11.530937 10.420370 43 H 11.021317 12.176267 12.283206 11.253270 9.998483 44 H 6.997257 8.149573 8.469907 7.717798 6.493610 45 H 5.341526 6.429115 6.724801 6.024268 4.851343 46 H 6.461896 7.449024 7.319444 6.159730 4.928264 47 H 6.816976 7.974487 8.117386 7.144855 5.828538 48 H 7.844258 8.946408 8.938346 7.824934 6.542835 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405802 1.385322 0.000000 29 C 2.825137 2.428870 1.384965 0.000000 30 C 2.442990 2.785980 2.380802 1.390392 0.000000 31 C 1.394869 2.378969 2.720555 2.394029 1.384298 32 H 5.561895 5.495426 6.274001 7.041827 7.094866 33 H 3.048153 3.539598 3.914442 3.897662 3.446126 34 H 3.196836 3.609064 4.993435 5.876953 5.635016 35 H 2.758262 4.039974 4.998519 5.055477 4.099262 36 H 7.296805 8.316405 9.605181 10.031091 9.209084 37 H 8.304825 9.118947 10.487732 11.129163 10.479983 38 H 10.014378 10.598361 11.982563 12.807939 12.337871 39 H 8.132817 8.176037 9.463538 10.594287 10.568211 40 H 5.898818 6.138612 7.481787 8.487154 8.320926 41 H 2.145982 1.081634 2.146039 3.402907 3.867508 42 H 3.908115 3.404798 2.147611 1.083162 2.162273 43 H 3.410087 3.868878 3.377355 2.162251 1.083391 44 H 2.751961 3.991970 4.927395 4.986550 4.058056 45 H 3.461334 4.469241 5.690119 6.121465 5.430691 46 H 3.332376 3.678479 4.770926 5.476451 5.248620 47 H 4.010317 4.743115 5.666998 5.990311 5.425954 48 H 2.668806 3.205857 3.956860 4.271302 3.876121 31 32 33 34 35 31 C 0.000000 32 H 6.402661 0.000000 33 H 2.984570 4.162570 0.000000 34 H 4.434888 5.021318 4.936338 0.000000 35 H 2.823620 7.125757 4.719622 3.491872 0.000000 36 H 7.845609 8.831801 8.538867 5.236982 5.212253 37 H 9.101298 8.410162 9.218569 5.623281 6.806192 38 H 10.991092 9.131934 10.836368 7.000000 8.928311 39 H 9.423179 7.409127 9.460373 4.996369 8.072289 40 H 7.125077 6.520632 7.560765 2.753063 5.623791 41 H 3.366994 5.156344 4.121530 3.169291 4.522496 42 H 3.386795 7.800662 4.659691 6.930337 6.062803 43 H 2.135572 7.887607 3.963386 6.556602 4.571935 44 H 2.820911 5.160801 2.697672 3.633256 2.563468 45 H 4.113571 4.604364 3.797352 2.539344 3.069964 46 H 4.259102 7.388566 6.178348 2.649010 3.061371 47 H 4.433006 8.585765 6.758470 3.890556 2.512747 48 H 3.077139 7.833843 5.640269 3.743870 2.474056 36 37 38 39 40 36 H 0.000000 37 H 2.336557 0.000000 38 H 4.726921 2.457509 0.000000 39 H 6.291750 4.957231 4.303256 0.000000 40 H 4.747373 4.297986 4.956498 2.472225 0.000000 41 H 8.219762 8.790852 10.066136 7.334317 5.456509 42 H 11.095024 12.212237 13.879323 11.572809 9.508642 43 H 9.718862 11.123622 13.085621 11.529909 9.239029 44 H 5.986445 7.000624 8.945857 8.242416 6.075820 45 H 4.835893 5.447074 7.241199 6.598860 4.560823 46 H 5.816986 6.899389 8.476010 6.381003 4.040880 47 H 5.393122 7.007443 8.908376 7.555894 5.157717 48 H 6.714348 8.125926 9.936948 8.086038 5.700391 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950490 2.518634 0.000000 44 H 4.474730 5.983474 4.537909 0.000000 45 H 4.538594 7.176620 6.087119 1.772043 0.000000 46 H 3.518062 6.436394 6.083088 4.762102 4.410792 47 H 4.911960 6.909841 6.006439 4.907685 4.852694 48 H 3.563794 5.172602 4.574400 4.424409 4.755961 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774567 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319467 0.0729768 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4874529433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4449972956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000084 0.000015 -0.000005 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2221 1098. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3675 3476. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000399 0.000003226 -0.000000365 2 9 0.000000420 -0.000000237 0.000001033 3 9 0.000001193 -0.000001137 -0.000002075 4 8 0.000001160 -0.000001561 0.000001137 5 7 -0.000000191 -0.000001329 -0.000000272 6 7 -0.000000351 -0.000004011 -0.000001690 7 7 0.000009744 -0.000000610 -0.000001934 8 7 0.000001988 0.000002409 0.000001638 9 7 0.000002291 -0.000005650 0.000000043 10 6 -0.000001076 0.000001952 -0.000000421 11 6 -0.000000995 -0.000002934 0.000003014 12 6 -0.000002425 0.000000225 0.000001092 13 6 -0.000001123 0.000000963 0.000001339 14 6 -0.000000562 0.000003035 -0.000001699 15 6 -0.000003079 0.000001671 0.000000211 16 6 -0.000002857 -0.000001491 -0.000000231 17 6 -0.000001423 0.000002384 0.000000933 18 6 -0.000000930 -0.000001032 0.000001317 19 6 -0.000006092 0.000002777 -0.000005541 20 6 0.000002438 -0.000000914 -0.000002260 21 6 -0.000000634 0.000002144 0.000001631 22 6 0.000004577 -0.000004676 0.000001490 23 6 0.000000590 -0.000002305 -0.000000748 24 6 0.000001658 -0.000002243 0.000002819 25 6 -0.000002920 -0.000001318 -0.000002669 26 6 0.000000848 -0.000002187 0.000001138 27 6 -0.000000882 -0.000000468 -0.000000012 28 6 -0.000003778 0.000001731 0.000001311 29 6 0.000000261 -0.000001636 -0.000001938 30 6 -0.000000884 0.000002346 0.000001609 31 6 -0.000000595 0.000005729 0.000000684 32 1 0.000002583 -0.000002830 -0.000000508 33 1 0.000000252 0.000000883 -0.000000745 34 1 0.000000894 0.000001136 -0.000001575 35 1 -0.000000393 0.000002939 0.000001125 36 1 0.000001502 0.000000897 0.000001072 37 1 0.000000903 -0.000000381 -0.000000726 38 1 0.000000901 -0.000001466 -0.000001486 39 1 -0.000001444 -0.000002240 -0.000001656 40 1 -0.000001371 -0.000000924 -0.000000521 41 1 -0.000001052 -0.000000410 -0.000000817 42 1 -0.000001311 0.000001240 0.000000649 43 1 -0.000000033 0.000002117 0.000001148 44 1 0.000003912 -0.000000155 0.000003073 45 1 0.000002224 0.000000696 -0.000001609 46 1 -0.000000697 -0.000000292 -0.000000087 47 1 -0.000001525 0.000002527 0.000000896 48 1 -0.000002116 0.000001409 0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009744 RMS 0.000002122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005186 RMS 0.000001100 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= 8.89D-10 DEPred=-1.05D-10 R=-8.47D+00 Trust test=-8.47D+00 RLast= 3.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00227 0.00285 0.00430 0.00575 Eigenvalues --- 0.00712 0.00925 0.00973 0.01349 0.01577 Eigenvalues --- 0.01686 0.01839 0.01956 0.02018 0.02079 Eigenvalues --- 0.02098 0.02124 0.02149 0.02173 0.02195 Eigenvalues --- 0.02210 0.02210 0.02225 0.02241 0.02287 Eigenvalues --- 0.02309 0.02328 0.02373 0.02404 0.02581 Eigenvalues --- 0.02630 0.03112 0.03758 0.04332 0.04760 Eigenvalues --- 0.04979 0.05092 0.05183 0.05421 0.05545 Eigenvalues --- 0.05598 0.05857 0.06367 0.06482 0.07275 Eigenvalues --- 0.07991 0.08183 0.08398 0.08785 0.12426 Eigenvalues --- 0.13610 0.14180 0.14610 0.14842 0.15163 Eigenvalues --- 0.15649 0.15728 0.15819 0.15905 0.15958 Eigenvalues --- 0.16002 0.16024 0.16092 0.17015 0.18018 Eigenvalues --- 0.18812 0.20024 0.20334 0.21101 0.21639 Eigenvalues --- 0.22039 0.22262 0.22329 0.22860 0.23194 Eigenvalues --- 0.23448 0.23759 0.24421 0.24608 0.24940 Eigenvalues --- 0.25138 0.25611 0.26190 0.26359 0.27552 Eigenvalues --- 0.28333 0.29003 0.29539 0.29874 0.31710 Eigenvalues --- 0.32209 0.32962 0.33415 0.34149 0.34356 Eigenvalues --- 0.34532 0.34685 0.34992 0.35180 0.35263 Eigenvalues --- 0.35308 0.35508 0.35567 0.35585 0.35670 Eigenvalues --- 0.35718 0.35928 0.36023 0.36359 0.36743 Eigenvalues --- 0.37939 0.38735 0.39734 0.40599 0.41335 Eigenvalues --- 0.42686 0.43091 0.43550 0.44580 0.45521 Eigenvalues --- 0.46074 0.46412 0.46910 0.47186 0.47546 Eigenvalues --- 0.48456 0.49037 0.49703 0.50518 0.51531 Eigenvalues --- 0.53018 0.53473 0.54359 0.55806 0.59758 Eigenvalues --- 0.63109 0.66045 1.27351 Eigenvalue 1 is 1.97D-06 Eigenvector: D65 D63 D67 D66 D64 1 -0.28543 -0.26804 -0.26407 -0.24533 -0.22794 D68 D73 D75 D74 D76 1 -0.22397 0.22332 0.20739 0.20672 0.19079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-6.04819057D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00856 0.33902 0.02155 0.60341 0.02747 Iteration 1 RMS(Cart)= 0.00006477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00001 0.00000 0.00001 2.54118 R5 2.65379 0.00000 0.00001 0.00000 0.00001 2.65380 R6 1.84092 0.00000 -0.00001 0.00000 -0.00001 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 -0.00001 2.73544 R10 2.49450 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49707 0.00001 0.00001 0.00000 0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 -0.00001 2.93580 R19 2.06055 0.00000 -0.00001 0.00000 -0.00001 2.06054 R20 2.06042 0.00000 -0.00001 0.00000 -0.00001 2.06042 R21 2.95527 0.00000 -0.00001 0.00000 -0.00001 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84680 0.00000 0.00001 0.00000 0.00001 2.84681 R25 2.06383 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00001 0.00000 0.00001 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00001 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 -0.00001 0.00000 -0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00001 0.00000 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63592 0.00000 0.00001 0.00000 0.00001 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 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D123 -0.00875 0.00000 0.00003 0.00000 0.00003 -0.00872 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.007744D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992859 7.927293 6.676636 2 9 0 -2.008228 10.811952 2.835772 3 9 0 2.410649 9.471170 -0.001263 4 8 0 1.072971 8.393607 4.469802 5 7 0 1.117546 11.168678 5.085052 6 7 0 2.150417 10.905474 5.917339 7 7 0 2.702089 12.547898 4.464184 8 7 0 -0.511187 7.358223 6.486006 9 7 0 3.789604 4.282707 11.979328 10 6 0 3.071500 11.757083 5.506408 11 6 0 1.466691 12.143151 4.227408 12 6 0 -0.105013 10.395934 5.144839 13 6 0 -0.064659 9.168966 4.192751 14 6 0 -1.365127 8.319006 4.371659 15 6 0 -1.373242 7.103723 3.433138 16 6 0 -1.499126 7.858983 5.799897 17 6 0 -2.209175 7.235647 8.040171 18 6 0 -0.890792 7.007300 7.765130 19 6 0 2.997895 4.745074 11.268962 20 6 0 0.109877 6.429486 8.681377 21 6 0 -0.108312 6.399027 10.064157 22 6 0 0.832873 5.844336 10.916436 23 6 0 2.017666 5.316970 10.389938 24 6 0 2.251539 5.349773 9.010902 25 6 0 1.300916 5.903286 8.167520 26 6 0 0.061706 9.652646 2.750728 27 6 0 1.187194 9.326280 1.996236 28 6 0 1.312095 9.800842 0.700739 29 6 0 0.351365 10.601303 0.105436 30 6 0 -0.777136 10.933096 0.846783 31 6 0 -0.900396 10.457864 2.141094 32 1 0 4.041834 11.814084 5.979032 33 1 0 0.798908 12.522175 3.467245 34 1 0 0.906302 7.948068 5.319936 35 1 0 -2.219952 8.956332 4.135336 36 1 0 -2.757654 7.021976 8.945391 37 1 0 -1.011559 6.826178 10.485622 38 1 0 0.658275 5.826208 11.985993 39 1 0 3.170416 4.941435 8.606008 40 1 0 1.475870 5.925063 7.098390 41 1 0 1.960868 8.706611 2.429100 42 1 0 0.483673 10.955133 -0.909718 43 1 0 -1.560767 11.556238 0.432833 44 1 0 -0.945953 11.045332 4.899791 45 1 0 -0.211101 10.061083 6.177036 46 1 0 -0.493661 6.482390 3.614219 47 1 0 -2.269495 6.501839 3.599635 48 1 0 -1.364705 7.426085 2.389548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903365 0.000000 3 F 8.727874 5.419680 0.000000 4 O 4.649573 4.244082 4.789671 0.000000 5 N 5.471302 3.867425 5.515818 2.842805 0.000000 6 N 5.991609 5.176788 6.095474 3.092851 1.352332 7 N 7.660115 5.277530 5.430599 4.462308 2.190548 8 N 2.553209 5.243433 7.422016 2.765258 4.374358 9 N 9.348976 12.643200 13.128451 8.981791 10.103837 10 C 7.267267 5.816288 5.999714 4.047424 2.083674 11 C 6.607553 3.972884 5.090402 3.777943 1.344267 12 C 4.096370 3.021108 5.802250 2.419221 1.447535 13 C 4.035566 2.884139 4.879367 1.404329 2.488505 14 C 2.848836 2.997884 5.891215 2.441212 3.846196 15 C 3.717755 3.809333 5.631852 2.953376 5.045464 16 C 1.733371 4.214884 7.179063 2.944597 4.279258 17 C 1.718069 6.317920 9.539654 4.986069 5.938732 18 C 2.539664 6.326343 8.791305 4.078897 5.341658 19 C 8.191771 11.531998 12.235147 7.952716 9.112582 20 C 3.986148 7.606804 9.483334 4.745807 6.033978 21 C 4.704414 8.679467 10.821087 6.055625 7.003127 22 C 6.078720 9.901828 11.612039 6.936534 7.901562 23 C 6.760751 10.171926 11.197717 6.738409 7.949498 24 C 6.292544 9.279722 9.911123 5.592454 7.110408 25 C 4.975524 7.966993 8.982779 4.463942 6.104063 26 C 5.264975 2.373994 3.622696 2.358612 2.976948 27 C 6.429319 3.622536 2.346878 2.646026 3.597230 28 C 7.599615 4.074954 1.344735 4.030301 4.596849 29 C 7.843139 3.614801 2.351432 4.943918 5.070062 30 C 6.923255 2.342293 3.608100 4.795640 4.648466 31 C 5.599404 1.354713 4.065252 3.684863 3.639263 32 H 8.067261 6.891125 6.626760 4.774054 3.125254 33 H 6.766877 3.347183 4.892534 4.257382 2.133256 34 H 4.128501 4.781986 5.735683 0.974172 3.236066 35 H 2.848598 2.275306 6.230487 3.357360 4.115255 36 H 2.454012 7.228625 10.618500 6.048633 6.864003 37 H 4.432423 8.683314 11.343820 6.556842 7.249589 38 H 6.777508 10.756135 12.651122 7.953404 8.739331 39 H 7.115039 9.725068 9.756068 5.781433 7.442443 40 H 4.914910 7.361422 7.990855 3.628431 5.628270 41 H 6.571781 4.511271 2.587184 2.247398 3.718473 42 H 8.877322 4.500973 2.596280 5.987314 6.031970 43 H 7.362418 2.555053 4.506449 5.765061 5.382073 44 H 4.131485 2.333039 6.145332 3.360446 2.075467 45 H 3.541305 3.867495 6.737429 2.709975 2.045604 46 H 4.208578 4.652418 5.517203 2.615169 5.169200 47 H 3.467435 4.385068 6.609625 3.938027 5.954653 48 H 4.613157 3.475246 4.914433 3.347510 5.237778 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471075 6.430057 0.000000 9 N 9.126646 11.223789 7.624446 0.000000 10 C 1.320036 1.359442 5.757189 9.913660 0.000000 11 C 2.203451 1.321397 5.648788 11.281612 2.088134 12 C 2.437899 3.601952 3.345354 9.962420 3.474722 13 C 3.300943 4.375586 2.955875 9.968031 4.273118 14 C 4.630118 5.868077 2.474425 10.036911 5.726403 15 C 5.748108 6.878257 3.182438 10.375474 6.760765 16 C 4.755424 6.435857 1.302893 8.885143 6.014311 17 C 6.081126 8.070205 2.305129 7.760294 7.399248 18 C 5.278167 7.382633 1.379640 6.862141 6.584985 19 C 8.204183 10.357440 6.482196 1.159830 9.076382 20 C 5.642533 7.870149 2.463316 5.387535 6.872767 21 C 6.527329 8.778762 3.726330 4.831194 7.719653 22 C 7.234777 9.490166 4.871043 3.508658 8.321083 23 C 7.159130 9.373863 5.079616 2.595308 8.150735 24 C 6.359730 8.525763 4.247543 3.509391 7.348975 25 C 5.550392 7.734911 2.868457 4.832155 6.669590 26 C 3.994961 4.276685 4.420960 11.309311 4.591436 27 C 4.335516 4.331800 5.188042 11.483566 4.666982 28 C 5.397769 4.862296 6.539117 12.798219 5.478763 29 C 6.091578 5.321073 7.209247 13.882919 6.156741 30 C 5.855072 5.272398 6.682161 13.748321 6.099431 31 C 4.875228 4.768951 5.351404 12.526752 5.365563 32 H 2.099246 2.151316 6.390753 9.632695 1.080819 33 H 3.231603 2.148638 6.123370 12.218373 3.147733 34 H 3.263580 5.011546 1.927929 8.129932 4.385367 35 H 5.106351 6.101965 3.316547 10.930953 6.141947 36 H 6.952685 8.968045 3.347873 7.718481 8.259957 37 H 6.892601 9.098734 4.065756 5.634853 8.110349 38 H 8.053197 10.292516 5.827913 3.491084 9.109553 39 H 6.621110 8.673656 4.887686 3.492364 7.488014 40 H 5.162789 7.232192 2.525342 5.645728 6.252432 41 H 4.127800 4.409814 4.938389 10.682792 4.473109 42 H 7.027746 6.028026 8.283975 14.885495 6.964671 43 H 6.654036 5.950389 7.440823 14.657839 6.873093 44 H 3.262281 3.969341 4.037311 10.875589 4.124864 45 H 2.521350 4.195805 2.736964 9.113828 3.755213 46 H 5.644394 6.908375 3.002424 9.651944 6.641772 47 H 6.655778 7.875209 3.486571 10.576222 7.731727 48 H 6.075158 6.861188 4.184981 11.331885 6.939185 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345446 1.553560 0.000000 14 C 4.760681 2.549377 1.563860 0.000000 15 C 5.838829 3.921349 2.560202 1.535513 0.000000 16 C 5.442691 2.967957 2.521244 1.506466 2.487531 17 C 7.220301 4.774711 4.810334 3.917150 4.684115 18 C 6.667096 4.355022 4.256429 3.668952 4.359840 19 C 10.327614 8.891858 8.889478 8.909642 9.277402 20 C 7.370533 5.318457 5.261461 4.931489 5.495293 21 C 8.339259 6.338373 6.492140 6.137625 6.787272 22 C 9.209771 7.409993 7.554248 7.334118 7.902704 23 C 9.212877 7.603466 7.588088 7.528292 7.942783 24 C 8.345525 6.779640 6.570052 6.589324 6.879449 25 C 7.381591 5.594383 5.322429 5.229918 5.568351 26 C 3.218257 2.512377 1.526219 2.538083 3.003627 27 C 3.604304 3.567584 2.533093 3.629267 3.682429 28 C 4.236473 4.702377 3.806423 4.779017 4.685242 29 C 4.540033 5.064192 4.350955 5.133798 5.126494 30 C 4.234101 4.383329 3.849062 4.427635 4.659257 31 C 3.577150 3.107886 2.563008 3.125078 3.625359 32 H 3.131746 4.461319 5.201032 6.635845 7.615257 33 H 1.080481 2.855222 3.537812 4.813277 5.837724 34 H 4.371083 2.654329 1.924553 2.489220 3.077215 35 H 4.873975 2.750367 2.166518 1.092135 2.154568 36 H 8.144378 5.732739 5.869360 4.953832 5.684031 37 H 8.577713 6.487599 6.781261 6.303498 7.067204 38 H 10.037577 8.262348 8.510657 8.263551 8.883155 39 H 8.598810 7.242906 6.914808 7.064619 7.216571 40 H 6.848886 5.128766 4.619402 4.608393 4.789650 41 H 3.909978 3.807481 2.725251 3.871177 3.833228 42 H 5.363559 6.108757 5.433806 6.185481 6.094415 43 H 4.889659 5.066412 4.698339 5.102185 5.372326 44 H 2.734622 1.090389 2.190283 2.808467 4.227285 45 H 3.309236 1.090326 2.180529 2.761520 4.198277 46 H 6.021893 4.220150 2.781444 2.169406 1.092020 47 H 6.795409 4.715571 3.510934 2.171635 1.092362 48 H 5.800452 4.242459 2.824765 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613745 5.702314 0.000000 20 C 3.596564 2.537527 1.474691 4.227705 0.000000 21 C 4.716964 3.034812 2.503557 3.719628 1.400220 22 C 5.972938 4.411655 3.775478 2.453563 2.420870 23 C 6.316496 5.202779 4.266844 1.435478 2.792227 24 C 5.538427 4.939313 3.764782 2.453883 2.420968 25 C 4.155793 3.756613 2.486835 3.720233 1.399825 26 C 3.866633 6.243155 5.748855 10.259911 6.750087 27 C 4.882326 7.241217 6.555596 10.499977 7.364994 28 C 6.138011 8.535035 7.909627 11.835963 8.746539 29 C 6.585706 8.991331 8.551651 12.881143 9.539871 30 C 5.874076 8.213811 7.955395 12.695049 9.080206 31 C 4.527637 6.847970 6.598202 11.452101 7.747502 32 H 6.810077 8.017824 7.115204 8.890674 7.194224 33 H 5.698033 7.609704 7.193104 11.233237 8.048775 34 H 2.454462 4.196835 3.177037 7.072824 3.773548 35 H 2.120030 4.267155 4.329064 9.790262 5.699082 36 H 3.489787 1.079772 2.208711 6.611324 2.939980 37 H 4.822906 2.753576 2.729188 4.584794 2.161084 38 H 6.859616 5.077234 4.648685 2.675221 3.403700 39 H 6.179884 5.875678 4.633388 2.675751 3.403951 40 H 3.778456 4.022951 2.686423 4.593757 2.150866 41 H 4.904315 7.144026 6.284333 9.742297 6.906695 42 H 7.650919 10.059151 9.629514 13.899870 10.611800 43 H 6.517581 8.772658 8.654726 13.586576 9.854598 44 H 3.356935 5.096216 4.951658 9.788439 6.059802 45 H 2.578854 3.930225 3.508507 8.030275 4.423036 46 H 2.771851 4.806187 4.202774 8.590944 5.103249 47 H 2.697492 4.501163 4.416747 9.468378 5.611661 48 H 3.440342 5.716549 5.412657 10.250078 6.538709 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006322 9.043047 8.998966 7.905686 6.703356 27 C 8.679775 9.582246 9.339083 8.133325 7.057943 28 C 10.062976 10.965584 10.699696 9.473826 8.422819 29 C 10.818806 11.821095 11.682111 10.511734 9.379243 30 C 10.293935 11.396732 11.420315 10.344042 9.121977 31 C 8.937365 10.064566 10.148266 9.122585 7.868149 32 H 7.952031 8.385301 8.109614 7.361027 6.873111 33 H 9.046283 10.004255 10.065983 9.180720 8.133528 34 H 5.092799 5.979288 5.819168 4.709992 3.527830 35 H 6.793361 8.061487 8.385846 7.534762 6.162476 36 H 2.942570 4.261893 5.272328 5.281341 4.281184 37 H 1.084410 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083568 41 H 8.240179 9.027727 8.652620 7.394117 6.420563 42 H 11.896827 12.887982 12.721016 11.531007 10.420427 43 H 11.021291 12.176258 12.283224 11.253317 9.998523 44 H 6.997176 8.149515 8.469881 7.717810 6.493621 45 H 5.341436 6.429055 6.724772 6.024271 4.851340 46 H 6.461978 7.449106 7.319518 6.159800 4.928328 47 H 6.816988 7.974495 8.117381 7.144845 5.828522 48 H 7.844298 8.946457 8.938403 7.825000 6.542890 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561940 5.495525 6.274153 7.041984 7.094969 33 H 3.048123 3.539544 3.914405 3.897667 3.446144 34 H 3.196836 3.609065 4.993437 5.876957 5.635020 35 H 2.758252 4.039957 4.998500 5.055462 4.099255 36 H 7.296785 8.316394 9.605167 10.031072 9.209059 37 H 8.304782 9.118919 10.487703 11.129123 10.479930 38 H 10.014372 10.598373 11.982577 12.807941 12.337856 39 H 8.132889 8.176131 9.463639 10.594379 10.568289 40 H 5.898890 6.138696 7.481873 8.487234 8.320999 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751985 3.992004 4.927431 4.986586 4.058075 45 H 3.461333 4.469256 5.690138 6.121481 5.430690 46 H 3.332352 3.678430 4.770873 5.476410 5.248603 47 H 4.010328 4.743107 5.666992 5.990321 5.425990 48 H 2.668835 3.205874 3.956868 4.271308 3.876143 31 32 33 34 35 31 C 0.000000 32 H 6.402714 0.000000 33 H 2.984576 4.162575 0.000000 34 H 4.434893 5.021160 4.936238 0.000000 35 H 2.823619 7.125723 4.719650 3.491896 0.000000 36 H 7.845585 8.831570 8.538818 5.236998 5.212244 37 H 9.101244 8.409836 9.218448 5.623267 6.806166 38 H 10.991075 9.131632 10.836273 7.000009 8.928308 39 H 9.423249 7.409027 9.460367 4.996431 8.072322 40 H 7.125147 6.520560 7.560779 2.753154 5.623823 41 H 3.366997 5.156435 4.121458 3.169295 4.522484 42 H 3.386794 7.800845 4.659699 6.930343 6.062785 43 H 2.135572 7.887709 3.963428 6.556607 4.571932 44 H 2.820923 5.160791 2.697738 3.633238 2.563472 45 H 4.113562 4.604310 3.797374 2.539299 3.069934 46 H 4.259099 7.388506 6.178295 2.649072 3.061377 47 H 4.433047 8.585707 6.758481 3.890592 2.512761 48 H 3.077174 7.833876 5.640282 3.743945 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.336556 0.000000 38 H 4.726911 2.457519 0.000000 39 H 6.291729 4.957230 4.303253 0.000000 40 H 4.747352 4.297982 4.956500 2.472230 0.000000 41 H 8.219763 8.790841 10.066165 7.334422 5.456602 42 H 11.095004 12.212197 13.879327 11.572908 9.508726 43 H 9.718833 11.123563 13.085599 11.529982 9.239099 44 H 5.986363 7.000505 8.945785 8.242458 6.075872 45 H 4.835794 5.446949 7.241130 6.598891 4.560858 46 H 5.817063 6.899463 8.476092 6.381063 4.040930 47 H 5.393139 7.007454 8.908384 7.555876 5.157685 48 H 6.714365 8.125947 9.936993 8.086111 5.700450 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474767 5.983508 4.537922 0.000000 45 H 4.538619 7.176637 6.087114 1.772035 0.000000 46 H 3.518008 6.436351 6.083079 4.762111 4.410773 47 H 4.911940 6.909850 6.006486 4.907698 4.852649 48 H 3.563812 5.172605 4.574422 4.424436 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729768 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4900963951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4476407418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3675 3674. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3666 3665. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 0.000001882 0.000001280 2 9 0.000000229 0.000001971 0.000001266 3 9 -0.000001823 -0.000000318 -0.000000470 4 8 -0.000000577 0.000000063 -0.000000706 5 7 0.000001848 -0.000000362 0.000000148 6 7 0.000001687 -0.000001199 -0.000000037 7 7 0.000001449 -0.000001349 -0.000000603 8 7 -0.000000753 0.000000552 0.000000519 9 7 -0.000000479 -0.000003008 -0.000002299 10 6 0.000001680 -0.000001978 -0.000000506 11 6 0.000002262 -0.000000084 0.000000076 12 6 0.000001432 0.000000229 0.000000281 13 6 0.000000148 0.000000261 0.000000069 14 6 -0.000000503 0.000001228 0.000000891 15 6 -0.000001743 0.000001182 0.000000331 16 6 0.000000108 0.000000930 0.000000745 17 6 0.000000532 0.000000936 0.000000629 18 6 -0.000000009 0.000000393 0.000000056 19 6 0.000000716 -0.000002736 -0.000000914 20 6 -0.000000363 -0.000000261 -0.000000079 21 6 0.000000623 -0.000000551 -0.000000415 22 6 0.000000163 -0.000001104 -0.000000861 23 6 -0.000000294 -0.000001722 -0.000001304 24 6 -0.000000859 -0.000001566 -0.000001441 25 6 -0.000000470 -0.000001105 -0.000000599 26 6 -0.000000272 0.000000674 0.000000092 27 6 -0.000000781 -0.000000007 -0.000000403 28 6 -0.000000827 -0.000000074 -0.000000097 29 6 -0.000000853 0.000000944 0.000000480 30 6 -0.000000132 0.000001320 0.000000517 31 6 -0.000000002 0.000001172 0.000000817 32 1 0.000002186 -0.000002356 -0.000001022 33 1 0.000001818 0.000000037 0.000000617 34 1 -0.000000301 -0.000000531 -0.000000063 35 1 -0.000000292 0.000001769 0.000001077 36 1 0.000000341 0.000001457 0.000000979 37 1 0.000000820 0.000000175 0.000000340 38 1 0.000000903 -0.000001124 -0.000000441 39 1 -0.000000967 -0.000002244 -0.000001602 40 1 -0.000000931 -0.000000904 -0.000000881 41 1 -0.000001103 -0.000000514 -0.000000584 42 1 -0.000000924 0.000000826 0.000000316 43 1 -0.000000076 0.000001926 0.000001201 44 1 0.000001142 0.000000914 0.000000808 45 1 0.000001283 0.000000159 0.000000631 46 1 -0.000002047 0.000000875 0.000000079 47 1 -0.000002023 0.000001764 0.000000603 48 1 -0.000001846 0.000001458 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003008 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000797 RMS 0.000000145 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= -8.70D-10 DEPred=-1.01D-09 R= 8.64D-01 Trust test= 8.64D-01 RLast= 3.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00010 0.00253 0.00384 0.00421 Eigenvalues --- 0.00564 0.00648 0.00992 0.01154 0.01379 Eigenvalues --- 0.01579 0.01820 0.01865 0.01976 0.02055 Eigenvalues --- 0.02110 0.02117 0.02153 0.02188 0.02194 Eigenvalues --- 0.02211 0.02218 0.02225 0.02244 0.02277 Eigenvalues --- 0.02347 0.02376 0.02398 0.02517 0.02608 Eigenvalues --- 0.02802 0.03200 0.03521 0.04336 0.04416 Eigenvalues --- 0.04667 0.05076 0.05284 0.05505 0.05560 Eigenvalues --- 0.05685 0.05865 0.06192 0.06478 0.07416 Eigenvalues --- 0.07839 0.08197 0.08407 0.08923 0.12069 Eigenvalues --- 0.12433 0.13794 0.14236 0.14813 0.15103 Eigenvalues --- 0.15616 0.15696 0.15786 0.15904 0.15965 Eigenvalues --- 0.15997 0.16082 0.16182 0.16453 0.16971 Eigenvalues --- 0.18401 0.19486 0.20193 0.20811 0.21865 Eigenvalues --- 0.22075 0.22307 0.22565 0.22834 0.23032 Eigenvalues --- 0.23245 0.23834 0.24140 0.24529 0.24581 Eigenvalues --- 0.25020 0.25422 0.26034 0.26712 0.27283 Eigenvalues --- 0.28374 0.28890 0.29881 0.30996 0.31157 Eigenvalues --- 0.32598 0.33095 0.33410 0.34233 0.34478 Eigenvalues --- 0.34580 0.34853 0.34985 0.35177 0.35387 Eigenvalues --- 0.35444 0.35503 0.35568 0.35605 0.35690 Eigenvalues --- 0.35856 0.35963 0.36180 0.36255 0.36765 Eigenvalues --- 0.37415 0.38743 0.39476 0.40208 0.41547 Eigenvalues --- 0.42132 0.42792 0.43442 0.44201 0.45339 Eigenvalues --- 0.45923 0.46409 0.47028 0.47169 0.47533 Eigenvalues --- 0.48747 0.48810 0.49345 0.51095 0.52101 Eigenvalues --- 0.52929 0.53679 0.54518 0.56029 0.59679 Eigenvalues --- 0.63246 0.67450 1.27348 Eigenvalue 1 is 8.02D-06 Eigenvector: D51 D67 D49 D16 D15 1 0.22129 0.19239 0.18845 -0.18208 -0.18013 D5 D57 D7 D53 D58 1 -0.17722 0.17638 -0.16721 0.16236 0.15951 Eigenvalue 2 is 9.85D-05 Eigenvector: D50 D36 D52 D48 D51 1 0.22235 0.21316 0.21233 0.20617 0.19696 D37 D53 D76 D49 D38 1 0.19029 0.18693 0.18506 0.18077 0.17522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-1.00035493D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.26424 0.01914 0.39635 0.00579 0.31448 Iteration 1 RMS(Cart)= 0.00009157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 -0.00002 -0.00002 3.27558 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 -0.00001 2.54118 R5 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R6 1.84092 0.00000 0.00000 -0.00001 -0.00001 1.84091 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55555 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00002 0.00002 2.73546 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49707 R13 2.46211 0.00000 0.00000 0.00001 0.00001 2.46212 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00001 0.00001 2.93582 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00001 2.06042 R21 2.95527 0.00000 0.00000 -0.00001 -0.00001 2.95525 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00001 0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00001 0.00001 2.78677 R32 2.71266 0.00000 0.00000 0.00003 0.00003 2.71269 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00001 0.00001 2.64499 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04822 R39 2.64394 0.00000 0.00000 0.00001 0.00001 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00001 0.00001 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63592 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00001 0.00001 1.56328 A2 1.86093 0.00000 0.00000 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-3.11594 0.00000 0.00000 -0.00001 0.00000 -3.11595 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 -0.00002 -0.00002 3.13807 D90 0.00048 0.00000 0.00000 -0.00002 -0.00002 0.00047 D91 0.00616 0.00000 0.00000 -0.00002 -0.00002 0.00614 D92 -3.13144 0.00000 0.00000 -0.00002 -0.00002 -3.13146 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00001 0.00002 0.00302 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00001 0.00001 3.14062 D97 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D100 0.00331 0.00000 0.00000 -0.00001 -0.00001 0.00330 D101 -3.10955 0.00000 0.00000 0.00001 0.00001 -3.10954 D102 0.02705 0.00000 0.00000 0.00002 0.00002 0.02707 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00001 0.00001 3.13832 D105 -0.02230 0.00000 0.00000 -0.00003 -0.00003 -0.02233 D106 3.10857 0.00000 0.00000 -0.00003 -0.00003 3.10854 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00193 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D109 3.13925 0.00000 0.00000 0.00001 0.00001 3.13926 D110 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D111 0.00268 0.00000 0.00000 0.00000 0.00001 0.00269 D112 -3.13694 0.00000 0.00000 0.00001 0.00001 -3.13693 D113 -3.14047 0.00000 0.00000 -0.00001 -0.00001 -3.14048 D114 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D115 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D116 3.14014 0.00000 0.00000 -0.00001 -0.00001 3.14013 D117 0.00067 0.00000 0.00000 -0.00001 0.00000 0.00066 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 -0.00001 -0.00001 -3.14033 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00002 0.00002 3.13182 D122 0.00075 0.00000 0.00000 0.00002 0.00002 0.00076 D123 -0.00872 0.00000 0.00000 0.00001 0.00001 -0.00871 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000492 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-4.104577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992853 7.927258 6.676601 2 9 0 -2.008117 10.812112 2.835875 3 9 0 2.410548 9.471036 -0.001352 4 8 0 1.072968 8.393542 4.469756 5 7 0 1.117547 11.168651 5.085031 6 7 0 2.150458 10.905456 5.917281 7 7 0 2.702036 12.547903 4.464132 8 7 0 -0.511187 7.358190 6.486010 9 7 0 3.789658 4.282894 11.979423 10 6 0 3.071512 11.757086 5.506327 11 6 0 1.466635 12.143152 4.227392 12 6 0 -0.104996 10.395866 5.144857 13 6 0 -0.064648 9.168921 4.192729 14 6 0 -1.365119 8.318980 4.371644 15 6 0 -1.373257 7.103709 3.433108 16 6 0 -1.499116 7.858959 5.799885 17 6 0 -2.209191 7.235605 8.040149 18 6 0 -0.890805 7.007260 7.765128 19 6 0 2.997929 4.745175 11.269028 20 6 0 0.109861 6.429457 8.681390 21 6 0 -0.108361 6.398973 10.064165 22 6 0 0.832830 5.844317 10.916459 23 6 0 2.017669 5.317020 10.389980 24 6 0 2.251569 5.349840 9.010946 25 6 0 1.300927 5.903303 8.167551 26 6 0 0.061710 9.652636 2.750721 27 6 0 1.187146 9.326193 1.996179 28 6 0 1.312055 9.800796 0.700698 29 6 0 0.351389 10.601386 0.105466 30 6 0 -0.777057 10.933257 0.846865 31 6 0 -0.900333 10.457968 2.141152 32 1 0 4.041866 11.814095 5.978906 33 1 0 0.798808 12.522176 3.467270 34 1 0 0.906286 7.948034 5.319899 35 1 0 -2.219930 8.956333 4.135326 36 1 0 -2.757684 7.021934 8.945360 37 1 0 -1.011646 6.826067 10.485608 38 1 0 0.658208 5.826158 11.986015 39 1 0 3.170474 4.941546 8.606066 40 1 0 1.475903 5.925094 7.098426 41 1 0 1.960774 8.706426 2.428986 42 1 0 0.483698 10.955259 -0.909673 43 1 0 -1.560631 11.556498 0.432959 44 1 0 -0.945969 11.045255 4.899884 45 1 0 -0.210996 10.060963 6.177049 46 1 0 -0.493697 6.482348 3.614192 47 1 0 -2.269527 6.501848 3.599595 48 1 0 -1.364707 7.426071 2.389516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903393 0.000000 3 F 8.727832 5.419682 0.000000 4 O 4.649569 4.244071 4.789668 0.000000 5 N 5.471299 3.867247 5.515891 2.842848 0.000000 6 N 5.991651 5.176633 6.095525 3.092899 1.352337 7 N 7.660101 5.277285 5.430711 4.462355 2.190538 8 N 2.553199 5.243459 7.422030 2.765282 4.374372 9 N 9.348998 12.643155 13.128509 8.981811 10.103785 10 C 7.267300 5.816092 5.999786 4.047479 2.083680 11 C 6.607528 3.972643 5.090525 3.778000 1.344269 12 C 4.096338 3.021015 5.802305 2.419228 1.447545 13 C 4.035559 2.884129 4.879363 1.404325 2.488516 14 C 2.848823 2.997956 5.891180 2.441200 3.846190 15 C 3.717738 3.809460 5.631779 2.953359 5.045464 16 C 1.733362 4.214920 7.179040 2.944595 4.279253 17 C 1.718072 6.317935 9.539648 4.986090 5.938750 18 C 2.539664 6.326359 8.791322 4.078929 5.341682 19 C 8.191795 11.531969 12.235206 7.952745 9.112557 20 C 3.986153 7.606809 9.483374 4.745847 6.034003 21 C 4.704417 8.679462 10.821142 6.055680 7.003175 22 C 6.078724 9.901808 11.612101 6.936584 7.901591 23 C 6.760758 10.171897 11.197767 6.738434 7.949483 24 C 6.292552 9.279700 9.911158 5.592461 7.110371 25 C 4.975527 7.966991 8.982815 4.463960 6.104052 26 C 5.264961 2.373989 3.622696 2.358610 2.976928 27 C 6.429290 3.622535 2.346875 2.646026 3.597292 28 C 7.599591 4.074958 1.344732 4.030300 4.596873 29 C 7.843133 3.614804 2.351433 4.943913 5.069996 30 C 6.923266 2.342295 3.608100 4.795632 4.648332 31 C 5.599414 1.354712 4.065255 3.684857 3.639140 32 H 8.067314 6.890930 6.626810 4.774104 3.125260 33 H 6.766814 3.346910 4.892698 4.257435 2.133254 34 H 4.128481 4.781952 5.735683 0.974168 3.236074 35 H 2.848594 2.275380 6.230438 3.357344 4.115221 36 H 2.454014 7.228631 10.618493 6.048656 6.864023 37 H 4.432419 8.683313 11.343880 6.556910 7.249671 38 H 6.777518 10.756119 12.651198 7.953467 8.739382 39 H 7.115048 9.725043 9.756096 5.781424 7.442381 40 H 4.914914 7.361432 7.990877 3.628429 5.628239 41 H 6.571739 4.511272 2.587174 2.247407 3.718624 42 H 8.877317 4.500974 2.596289 5.987311 6.031897 43 H 7.362452 2.555065 4.506445 5.765055 5.381899 44 H 4.131387 2.332948 6.145445 3.360462 2.075477 45 H 3.541324 3.867469 6.737444 2.709928 2.045606 46 H 4.208550 4.652537 5.517160 2.615166 5.169227 47 H 3.467414 4.385201 6.609539 3.938016 5.954650 48 H 4.613150 3.475412 4.914334 3.347486 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261307 0.000000 8 N 4.471119 6.430079 0.000000 9 N 9.126603 11.223765 7.624455 0.000000 10 C 1.320036 1.359439 5.757239 9.913640 0.000000 11 C 2.203458 1.321395 5.648805 11.281581 2.088145 12 C 2.437908 3.601955 3.345318 9.962331 3.474735 13 C 3.300959 4.375582 2.955890 9.968026 4.273130 14 C 4.630133 5.868057 2.474441 10.036933 5.726410 15 C 5.748127 6.878246 3.182473 10.375558 6.760778 16 C 4.755452 6.435846 1.302897 8.885160 6.014334 17 C 6.081194 8.070227 2.305123 7.760320 7.399315 18 C 5.278234 7.382669 1.379639 6.862156 6.585057 19 C 8.204174 10.357448 6.482207 1.159828 9.076400 20 C 5.642598 7.870198 2.463319 5.387547 6.872847 21 C 6.527427 8.778841 3.726334 4.831207 7.719770 22 C 7.234850 9.490233 4.871045 3.508670 8.321181 23 C 7.159140 9.373884 5.079613 2.595321 8.150773 24 C 6.359706 8.525758 4.247540 3.509409 7.348976 25 C 5.550401 7.734929 2.868455 4.832171 6.669622 26 C 3.994937 4.276642 4.420981 11.309317 4.591403 27 C 4.335560 4.331870 5.188059 11.483601 4.667035 28 C 5.397770 4.862312 6.539141 12.798258 5.478762 29 C 6.091494 5.320943 7.209279 13.882936 6.156623 30 C 5.854932 5.272171 6.682196 13.748312 6.099243 31 C 4.875113 4.768766 5.351434 12.526737 5.365414 32 H 2.099249 2.151316 6.390816 9.632694 1.080818 33 H 3.231608 2.148644 6.123367 12.218334 3.147745 34 H 3.263614 5.011572 1.927942 8.129966 4.385412 35 H 5.106343 6.101905 3.316561 10.930967 6.141923 36 H 6.952760 8.968070 3.347868 7.718521 8.260032 37 H 6.892745 9.098847 4.065760 5.634867 8.110509 38 H 8.053299 10.292610 5.827921 3.491086 9.109681 39 H 6.621044 8.673622 4.887682 3.492385 7.487974 40 H 5.162764 7.232185 2.525341 5.645744 6.252430 41 H 4.127943 4.410015 4.938398 10.682851 4.473287 42 H 7.027650 6.027879 8.284010 14.885517 6.964537 43 H 6.653858 5.950090 7.440870 14.657822 6.872849 44 H 3.262285 3.969354 4.037236 10.875457 4.124880 45 H 2.521332 4.195797 2.736887 9.113663 3.755205 46 H 5.644436 6.908405 3.002456 9.652038 6.641818 47 H 6.655803 7.875192 3.486613 10.576342 7.731744 48 H 6.075165 6.861165 4.185017 11.331962 6.939182 11 12 13 14 15 11 C 0.000000 12 C 2.522851 0.000000 13 C 3.345456 1.553567 0.000000 14 C 4.760665 2.549357 1.563853 0.000000 15 C 5.838823 3.921335 2.560192 1.535513 0.000000 16 C 5.442676 2.967917 2.521240 1.506468 2.487544 17 C 7.220307 4.774683 4.810345 3.917152 4.684123 18 C 6.667119 4.354993 4.256448 3.668966 4.359870 19 C 10.327612 8.891789 8.889484 8.909667 9.277478 20 C 7.370566 5.318423 5.261482 4.931508 5.495336 21 C 8.339312 6.338356 6.492172 6.137643 6.787307 22 C 9.209812 7.409959 7.554271 7.334135 7.902749 23 C 9.212882 7.603400 7.588090 7.528305 7.942840 24 C 8.345513 6.779558 6.570042 6.589335 6.879513 25 C 7.381600 5.594320 5.322431 5.229933 5.568410 26 C 3.218236 2.512383 1.526215 2.538084 3.003632 27 C 3.604398 3.567634 2.533092 3.629238 3.682372 28 C 4.236519 4.702413 3.806422 4.779004 4.685215 29 C 4.539944 5.064187 4.350949 5.133815 5.126534 30 C 4.233906 4.383286 3.849053 4.427678 4.659350 31 C 3.576979 3.107839 2.563002 3.125123 3.625446 32 H 3.131756 4.461331 5.201041 6.635857 7.615273 33 H 1.080480 2.855233 3.537819 4.813245 5.837706 34 H 4.371107 2.654282 1.924524 2.489190 3.077203 35 H 4.873916 2.750337 2.166502 1.092139 2.154572 36 H 8.144382 5.732712 5.869370 4.953831 5.684035 37 H 8.577793 6.487611 6.781306 6.303514 7.067221 38 H 10.037639 8.262333 8.510693 8.263574 8.883198 39 H 8.598777 7.242808 6.914786 7.064629 7.216643 40 H 6.848880 5.128691 4.619393 4.608409 4.789718 41 H 3.910181 3.807567 2.725257 3.871124 3.833109 42 H 5.363459 6.108749 5.433800 6.185499 6.094461 43 H 4.889399 5.066352 4.698335 5.102253 5.372460 44 H 2.734645 1.090392 2.190303 2.808434 4.227268 45 H 3.309248 1.090328 2.180524 2.761519 4.198263 46 H 6.021927 4.220147 2.781450 2.169407 1.092019 47 H 6.795392 4.715550 3.510923 2.171632 1.092363 48 H 5.800443 4.242459 2.824758 2.173964 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431370 0.000000 18 C 2.226570 1.365987 0.000000 19 C 7.735024 6.613773 5.702332 0.000000 20 C 3.596575 2.537531 1.474694 4.227720 0.000000 21 C 4.716974 3.034812 2.503558 3.719648 1.400221 22 C 5.972946 4.411659 3.775479 2.453583 2.420869 23 C 6.316503 5.202790 4.266846 1.435494 2.792226 24 C 5.538432 4.939325 3.764786 2.453897 2.420969 25 C 4.155800 3.756619 2.486836 3.720247 1.399824 26 C 3.866633 6.243162 5.748876 10.259927 6.750113 27 C 4.882311 7.241218 6.555616 10.500018 7.365030 28 C 6.138006 8.535040 7.909652 11.836008 8.746578 29 C 6.585718 8.991343 8.551679 12.881169 9.539906 30 C 5.874103 8.213828 7.955423 12.695053 9.080232 31 C 4.527661 6.847985 6.598226 11.452099 7.747523 32 H 6.810113 8.017917 7.115299 8.890715 7.194331 33 H 5.697994 7.609672 7.193099 11.233223 8.048783 34 H 2.454441 4.196845 3.177064 7.072865 3.773591 35 H 2.120037 4.267161 4.329079 9.790281 5.699099 36 H 3.489788 1.079772 2.208710 6.611364 2.939987 37 H 4.822914 2.753563 2.729184 4.584817 2.161083 38 H 6.859631 5.077241 4.648691 2.675236 3.403704 39 H 6.179888 5.875692 4.633393 2.675762 3.403954 40 H 3.778463 4.022959 2.686425 4.593767 2.150867 41 H 4.904284 7.144023 6.284352 9.742358 6.906737 42 H 7.650934 10.059164 9.629544 13.899902 10.611839 43 H 6.517627 8.772689 8.654764 13.586574 9.854628 44 H 3.356852 5.096119 4.951572 9.788327 6.059716 45 H 2.578823 3.930212 3.508452 8.030134 4.422952 46 H 2.771855 4.806185 4.202797 8.591027 5.103290 47 H 2.697510 4.501173 4.416784 9.468484 5.611717 48 H 3.440360 5.716562 5.412688 10.250148 6.538751 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407651 1.399667 0.000000 24 C 2.789125 2.426584 1.399114 0.000000 25 C 2.414317 2.789102 2.407621 1.386130 0.000000 26 C 8.006354 9.043074 8.998978 7.905690 6.703372 27 C 8.679825 9.582296 9.339118 8.133346 7.057971 28 C 10.063026 10.965635 10.699734 9.473854 8.422854 29 C 10.818842 11.821128 11.682133 10.511755 9.379276 30 C 10.293955 11.396744 11.420317 10.344048 9.122001 31 C 8.937382 10.064574 10.148263 9.122583 7.868164 32 H 7.952186 8.385438 8.109680 7.361047 6.873163 33 H 9.046303 10.004267 10.065972 9.180700 8.133525 34 H 5.092854 5.979340 5.819203 4.710013 3.527859 35 H 6.793376 8.061498 8.385854 7.534770 6.162488 36 H 2.942570 4.261901 5.272348 5.281364 4.281196 37 H 1.084411 2.133437 3.385722 3.873299 3.401893 38 H 2.146917 1.083869 2.157472 3.408330 3.872945 39 H 3.873100 3.408444 2.156916 1.083983 2.147668 40 H 3.395595 3.872654 3.390810 2.142500 1.083568 41 H 8.240244 9.027797 8.652672 7.394148 6.420594 42 H 11.896865 12.888018 12.721044 11.531035 10.420466 43 H 11.021310 12.176265 12.283223 11.253325 9.998552 44 H 6.997094 8.149420 8.469768 7.717696 6.493524 45 H 5.341383 6.428972 6.724636 6.024108 4.851200 46 H 6.462012 7.449152 7.319580 6.159871 4.928392 47 H 6.817030 7.974551 8.117462 7.144939 5.828604 48 H 7.844334 8.946501 8.938455 7.825057 6.542944 26 27 28 29 30 26 C 0.000000 27 C 1.393738 0.000000 28 C 2.405807 1.385323 0.000000 29 C 2.825140 2.428869 1.384964 0.000000 30 C 2.442988 2.785978 2.380802 1.390396 0.000000 31 C 1.394870 2.378971 2.720559 2.394033 1.384296 32 H 5.561899 5.495562 6.274131 7.041845 7.094769 33 H 3.048117 3.539664 3.914492 3.897607 3.445944 34 H 3.196819 3.609061 4.993435 5.876947 5.635001 35 H 2.758233 4.039915 4.998470 5.055458 4.099279 36 H 7.296789 8.316394 9.605170 10.031079 9.209069 37 H 8.304821 9.118976 10.487758 11.129162 10.479953 38 H 10.014409 10.598436 11.982639 12.807981 12.337873 39 H 8.132886 8.176143 9.463661 10.594396 10.568292 40 H 5.898902 6.138711 7.481900 8.487268 8.321030 41 H 2.145989 1.081634 2.146034 3.402902 3.867506 42 H 3.908118 3.404801 2.147616 1.083161 2.162270 43 H 3.410089 3.868876 3.377351 2.162247 1.083391 44 H 2.752037 3.992100 4.927526 4.986643 4.058083 45 H 3.461332 4.469269 5.690148 6.121475 5.430671 46 H 3.332383 3.678403 4.770878 5.476477 5.248712 47 H 4.010327 4.743044 5.666956 5.990356 5.426084 48 H 2.668843 3.205796 3.956826 4.271358 3.876269 31 32 33 34 35 31 C 0.000000 32 H 6.402560 0.000000 33 H 2.984396 4.162586 0.000000 34 H 4.434871 5.021213 4.936249 0.000000 35 H 2.823646 7.125706 4.719567 3.491863 0.000000 36 H 7.845593 8.831678 8.538780 5.237013 5.212246 37 H 9.101266 8.410039 9.218485 5.623328 6.806179 38 H 10.991089 9.131806 10.836302 7.000072 8.928326 39 H 9.423242 7.408995 9.460336 4.996439 8.072328 40 H 7.125167 6.520569 7.560769 2.753163 5.623838 41 H 3.366999 5.156596 4.121667 3.169303 4.522426 42 H 3.386794 7.800685 4.659630 6.930335 6.062781 43 H 2.135576 7.887450 3.963146 6.556590 4.571985 44 H 2.820921 5.160805 2.697763 3.633186 2.563420 45 H 4.113546 4.604299 3.797391 2.539192 3.069960 46 H 4.259196 7.388554 6.178322 2.649080 3.061382 47 H 4.433130 8.585731 6.758442 3.890590 2.512760 48 H 3.077292 7.833869 5.640269 3.743928 2.474057 36 37 38 39 40 36 H 0.000000 37 H 2.336531 0.000000 38 H 4.726921 2.457529 0.000000 39 H 6.291755 4.957239 4.303263 0.000000 40 H 4.747366 4.297983 4.956505 2.472229 0.000000 41 H 8.219762 8.790915 10.066252 7.334440 5.456608 42 H 11.095011 12.212236 13.879369 11.572934 9.508768 43 H 9.718857 11.123584 13.085608 11.529988 9.239139 44 H 5.986259 7.000441 8.945703 8.242339 6.075780 45 H 4.835789 5.446951 7.241076 6.598704 4.560699 46 H 5.817056 6.899476 8.476137 6.381146 4.041008 47 H 5.393143 7.007465 8.908436 7.555985 5.157781 48 H 6.714373 8.125969 9.937037 8.086175 5.700511 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950488 2.518617 0.000000 44 H 4.474887 5.983561 4.537907 0.000000 45 H 4.538649 7.176628 6.087094 1.772051 0.000000 46 H 3.517906 6.436426 6.083221 4.762108 4.410741 47 H 4.911817 6.909893 6.006630 4.907658 4.852640 48 H 3.563662 5.172660 4.574596 4.424453 4.755955 46 47 48 46 H 0.000000 47 H 1.775997 0.000000 48 H 1.774571 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319506 0.0729765 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 3126.4895544819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4470987808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000010 -0.000038 0.000061 Rot= 1.000000 0.000002 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2954 903. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003497 0.000001697 0.000004833 2 9 -0.000000884 0.000002211 0.000001097 3 9 -0.000000474 -0.000000225 -0.000001666 4 8 0.000000019 0.000001728 -0.000000038 5 7 -0.000000563 -0.000003364 0.000004468 6 7 -0.000001609 -0.000002962 -0.000002311 7 7 0.000005829 0.000006606 -0.000004828 8 7 0.000000581 0.000002938 -0.000005082 9 7 0.000003333 -0.000006903 0.000000629 10 6 -0.000003472 -0.000003402 -0.000002570 11 6 0.000003522 -0.000006268 0.000005344 12 6 0.000009951 0.000001950 0.000000559 13 6 -0.000002097 0.000006448 0.000002010 14 6 -0.000001406 0.000002851 -0.000002913 15 6 -0.000003968 -0.000001011 0.000001577 16 6 0.000002183 -0.000003788 0.000002982 17 6 -0.000001756 0.000001768 -0.000000176 18 6 0.000000860 0.000000498 -0.000001741 19 6 -0.000011102 0.000006836 -0.000009682 20 6 -0.000002224 0.000000559 -0.000000898 21 6 0.000001028 -0.000001662 -0.000001149 22 6 0.000004926 -0.000003472 -0.000000780 23 6 0.000003475 -0.000005257 0.000002666 24 6 -0.000002653 -0.000002885 0.000002540 25 6 0.000001846 0.000000135 -0.000001146 26 6 0.000003142 -0.000000151 -0.000001067 27 6 -0.000002474 0.000000028 0.000000539 28 6 -0.000002452 -0.000000048 0.000001687 29 6 -0.000001525 0.000001643 0.000000709 30 6 -0.000000114 0.000001231 -0.000001601 31 6 -0.000000500 0.000000277 0.000000009 32 1 0.000002336 -0.000001987 -0.000000720 33 1 0.000002672 0.000000993 -0.000000381 34 1 0.000002969 -0.000004764 0.000003258 35 1 -0.000000263 -0.000000079 0.000001887 36 1 -0.000000136 0.000001485 0.000001233 37 1 0.000001505 0.000000585 0.000000783 38 1 0.000001086 -0.000000556 -0.000002177 39 1 -0.000001659 -0.000001654 -0.000001298 40 1 -0.000001508 -0.000000719 -0.000000981 41 1 -0.000001264 -0.000000229 0.000000031 42 1 -0.000000617 0.000000609 0.000000220 43 1 -0.000000849 0.000002017 0.000001759 44 1 0.000002813 -0.000001222 0.000001279 45 1 -0.000000009 0.000002162 -0.000001267 46 1 -0.000001639 0.000001099 -0.000000063 47 1 -0.000001843 0.000001709 0.000000473 48 1 -0.000001522 0.000002545 0.000001962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011102 RMS 0.000002880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010745 RMS 0.000001800 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= 1.81D-09 DEPred=-4.10D-11 R=-4.41D+01 Trust test=-4.41D+01 RLast= 3.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00025 0.00299 0.00392 0.00492 Eigenvalues --- 0.00522 0.00869 0.00931 0.01259 0.01445 Eigenvalues --- 0.01663 0.01828 0.01918 0.01982 0.02078 Eigenvalues --- 0.02102 0.02118 0.02150 0.02168 0.02195 Eigenvalues --- 0.02206 0.02215 0.02226 0.02244 0.02287 Eigenvalues --- 0.02329 0.02344 0.02396 0.02480 0.02589 Eigenvalues --- 0.02646 0.02854 0.03618 0.04484 0.04568 Eigenvalues --- 0.05034 0.05099 0.05231 0.05470 0.05552 Eigenvalues --- 0.05595 0.05757 0.06306 0.06501 0.07430 Eigenvalues --- 0.08016 0.08263 0.08447 0.08814 0.11827 Eigenvalues --- 0.13318 0.14046 0.14278 0.14921 0.15037 Eigenvalues --- 0.15320 0.15676 0.15807 0.15920 0.15965 Eigenvalues --- 0.16005 0.16074 0.16079 0.16320 0.16710 Eigenvalues --- 0.18386 0.18670 0.20207 0.20831 0.21637 Eigenvalues --- 0.21927 0.22285 0.22781 0.22878 0.23192 Eigenvalues --- 0.23491 0.23602 0.24327 0.24646 0.24761 Eigenvalues --- 0.25105 0.25353 0.25882 0.26599 0.26838 Eigenvalues --- 0.28077 0.29328 0.29683 0.30514 0.31300 Eigenvalues --- 0.31894 0.32763 0.33380 0.34002 0.34441 Eigenvalues --- 0.34507 0.34679 0.35051 0.35137 0.35319 Eigenvalues --- 0.35461 0.35518 0.35582 0.35593 0.35693 Eigenvalues --- 0.35809 0.35940 0.36087 0.36304 0.36881 Eigenvalues --- 0.38172 0.38933 0.39965 0.40339 0.41611 Eigenvalues --- 0.42314 0.43101 0.43592 0.44353 0.45457 Eigenvalues --- 0.45930 0.46366 0.46851 0.47478 0.47714 Eigenvalues --- 0.48780 0.49198 0.49740 0.50251 0.51053 Eigenvalues --- 0.52841 0.53748 0.54207 0.55845 0.59269 Eigenvalues --- 0.62347 0.64575 1.27656 Eigenvalue 1 is 1.04D-05 Eigenvector: D76 D54 D57 D13 D56 1 0.21906 -0.20769 -0.20628 0.20431 -0.20296 D59 D55 D58 D60 D62 1 -0.20155 -0.20107 -0.19966 -0.19964 -0.19491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-1.42630454D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00372 0.40156 0.07203 0.52100 0.00170 Iteration 1 RMS(Cart)= 0.00011131 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 3.27558 0.00000 0.00002 0.00000 0.00002 3.27560 R2 3.24669 0.00000 -0.00001 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00001 0.00001 0.00000 0.00001 2.65380 R6 1.84091 0.00000 0.00001 0.00000 0.00001 1.84092 R7 2.55555 -0.00001 -0.00001 0.00000 -0.00001 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73546 -0.00001 -0.00002 0.00000 -0.00002 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49707 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46212 -0.00001 -0.00001 0.00000 -0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00001 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93582 0.00000 -0.00001 0.00000 -0.00001 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95525 0.00001 0.00001 0.00000 0.00001 2.95526 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00001 2.90171 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 -0.00001 0.00000 -0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 -0.00001 0.00000 -0.00001 2.78676 R32 2.71269 -0.00001 -0.00003 0.00001 -0.00002 2.71267 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64499 -0.00001 -0.00001 0.00000 -0.00001 2.64498 R38 2.04822 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 -0.00001 0.00000 -0.00001 2.63378 R44 2.63592 0.00000 0.00000 0.00000 0.00001 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 -0.00001 0.00000 -0.00001 1.56327 A2 1.86090 0.00001 0.00003 0.00000 0.00003 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00001 0.00000 0.00001 2.11267 A5 2.25583 0.00000 -0.00001 0.00000 -0.00001 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78571 -0.00001 -0.00002 0.00000 -0.00002 1.78569 A8 1.95775 0.00000 -0.00001 0.00001 0.00000 1.95775 A9 2.00902 0.00000 0.00001 0.00000 0.00001 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 -0.00001 0.00000 -0.00001 2.15139 A12 1.92894 0.00000 0.00001 0.00000 0.00001 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95450 0.00000 0.00001 0.00001 0.00002 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90090 A17 1.86002 0.00000 0.00001 0.00000 0.00001 1.86003 A18 1.93124 0.00000 -0.00002 0.00000 -0.00002 1.93122 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91787 A20 1.89720 0.00000 -0.00002 0.00000 -0.00002 1.89717 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92943 0.00000 0.00000 0.00000 0.00001 1.92944 A23 1.86953 0.00000 -0.00001 0.00000 -0.00001 1.86952 A24 1.91507 0.00000 0.00002 -0.00001 0.00001 1.91509 A25 1.90805 0.00000 -0.00001 0.00000 -0.00001 1.90804 A26 1.92751 0.00000 -0.00001 0.00001 0.00000 1.92751 A27 1.94402 0.00000 0.00000 0.00001 0.00001 1.94403 A28 1.92666 0.00000 0.00000 -0.00001 0.00000 1.92665 A29 1.88488 0.00000 0.00002 -0.00001 0.00001 1.88489 A30 1.91488 0.00000 -0.00002 0.00000 -0.00001 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88992 0.00000 -0.00001 0.00000 -0.00001 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00001 0.00000 0.00001 1.92545 A35 1.92875 0.00000 -0.00001 0.00000 -0.00001 1.92874 A36 1.89872 0.00000 0.00001 0.00000 0.00001 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00001 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00001 0.00000 0.00001 2.14617 A41 2.15219 -0.00001 -0.00001 0.00000 -0.00001 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00001 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 -0.00001 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00001 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 -0.00001 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 0.00000 0.00000 -0.00001 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09932 0.00000 -0.00001 0.00000 -0.00001 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09186 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09835 A60 2.08798 0.00000 0.00000 0.00000 0.00001 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A64 2.08521 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09165 0.00000 0.00001 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 -0.00001 -0.00001 2.09916 A67 2.13978 0.00000 0.00000 0.00000 0.00001 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 -0.00001 0.00000 -0.00001 2.08877 A71 2.10134 0.00000 0.00001 0.00000 0.00001 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07602 0.00000 -0.00001 0.00000 -0.00001 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 -0.00001 2.10239 A77 2.11870 0.00000 0.00001 0.00000 0.00001 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11834 0.00000 0.00001 0.00000 0.00001 2.11835 A80 2.08324 0.00000 -0.00001 0.00000 -0.00001 2.08323 A81 2.08382 0.00000 0.00000 0.00000 0.00001 2.08382 A82 2.05166 0.00000 -0.00001 0.00000 -0.00001 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14139 0.00000 0.00002 0.00000 0.00002 3.14141 A85 3.14195 0.00000 0.00005 0.00001 0.00006 3.14201 D1 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D2 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D3 0.00809 0.00000 0.00000 0.00000 0.00001 0.00809 D4 -3.11299 0.00000 0.00000 0.00000 0.00001 -3.11299 D5 1.26198 0.00000 0.00005 0.00000 0.00006 1.26204 D6 -0.85161 0.00000 0.00003 0.00001 0.00003 -0.85158 D7 -2.95253 0.00000 0.00004 0.00000 0.00004 -2.95249 D8 0.00514 0.00000 0.00001 -0.00001 0.00000 0.00514 D9 3.08651 0.00000 0.00000 0.00003 0.00004 3.08655 D10 -0.00619 0.00000 -0.00001 0.00001 0.00000 -0.00619 D11 -3.14043 0.00000 -0.00001 0.00000 -0.00001 -3.14044 D12 -3.08115 0.00000 -0.00001 -0.00003 -0.00004 -3.08119 D13 0.06779 0.00000 0.00000 -0.00005 -0.00005 0.06774 D14 -1.58408 0.00000 0.00002 -0.00002 0.00000 -1.58408 D15 2.55741 0.00000 0.00004 -0.00002 0.00002 2.55743 D16 0.51359 0.00000 0.00005 -0.00001 0.00004 0.51363 D17 1.48423 0.00000 0.00001 0.00004 0.00005 1.48427 D18 -0.65746 0.00000 0.00003 0.00004 0.00007 -0.65740 D19 -2.70129 0.00000 0.00005 0.00004 0.00009 -2.70120 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13201 0.00000 -0.00001 0.00000 -0.00001 3.13201 D22 -0.00091 0.00000 -0.00001 0.00001 0.00000 -0.00091 D23 -3.13542 0.00000 0.00001 0.00000 0.00001 -3.13541 D24 0.00421 0.00000 0.00001 -0.00001 0.00000 0.00421 D25 3.13811 0.00000 0.00001 0.00000 0.00001 3.13812 D26 -0.00849 0.00000 0.00000 0.00001 0.00001 -0.00848 D27 -3.13588 0.00000 0.00000 0.00001 0.00000 -3.13588 D28 0.01513 0.00000 0.00000 -0.00001 -0.00001 0.01512 D29 -3.13635 0.00000 -0.00001 -0.00002 -0.00003 -3.13638 D30 0.95124 0.00000 -0.00006 0.00000 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-0.00011 -0.02910 D49 -3.13852 0.00000 -0.00010 -0.00001 -0.00011 -3.13863 D50 2.04333 0.00000 -0.00009 -0.00003 -0.00013 2.04320 D51 -1.06621 0.00000 -0.00011 -0.00002 -0.00012 -1.06633 D52 -2.13113 0.00000 -0.00008 -0.00004 -0.00012 -2.13125 D53 1.04252 0.00000 -0.00009 -0.00002 -0.00011 1.04241 D54 1.00680 0.00000 -0.00002 0.00005 0.00003 1.00682 D55 3.10334 0.00000 -0.00001 0.00005 0.00003 3.10337 D56 -1.08920 0.00000 -0.00001 0.00005 0.00004 -1.08917 D57 -1.13179 0.00000 -0.00002 0.00005 0.00003 -1.13176 D58 0.96475 0.00000 -0.00001 0.00005 0.00004 0.96479 D59 3.05540 0.00000 -0.00001 0.00005 0.00004 3.05544 D60 3.08473 0.00000 0.00000 0.00004 0.00005 3.08478 D61 -1.10192 0.00000 0.00001 0.00004 0.00005 -1.10186 D62 0.98873 0.00000 0.00001 0.00004 0.00005 0.98879 D63 2.36960 0.00000 0.00002 -0.00001 0.00001 2.36961 D64 -0.78748 0.00000 0.00002 -0.00001 0.00002 -0.78747 D65 -1.76472 0.00000 0.00001 0.00000 0.00001 -1.76472 D66 1.36137 0.00000 0.00002 0.00000 0.00002 1.36139 D67 0.30959 0.00000 0.00000 0.00000 0.00000 0.30959 D68 -2.84749 0.00000 0.00000 0.00001 0.00001 -2.84748 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13767 0.00000 0.00001 0.00001 0.00002 3.13770 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D72 -0.02650 0.00000 0.00001 0.00001 0.00002 -0.02648 D73 2.83210 0.00000 -0.00003 -0.00001 -0.00005 2.83206 D74 -0.30732 0.00000 -0.00004 -0.00002 -0.00006 -0.30739 D75 -0.32072 0.00000 -0.00005 -0.00002 -0.00007 -0.32079 D76 2.82304 0.00000 -0.00006 -0.00003 -0.00009 2.82295 D77 3.13247 0.00000 -0.00002 -0.00001 -0.00003 3.13244 D78 -0.02773 0.00000 -0.00004 -0.00001 -0.00005 -0.02778 D79 -0.01127 0.00000 -0.00002 0.00000 -0.00001 -0.01129 D80 3.11171 0.00000 -0.00003 0.00000 -0.00003 3.11168 D81 -3.13613 0.00000 0.00004 0.00001 0.00005 -3.13608 D82 -0.00094 0.00000 0.00002 0.00000 0.00002 -0.00092 D83 0.00759 0.00000 0.00003 0.00000 0.00003 0.00762 D84 -3.14041 0.00000 0.00001 -0.00001 0.00000 -3.14040 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13920 0.00000 -0.00001 0.00000 -0.00002 3.13918 D87 -3.11595 0.00000 0.00001 0.00000 0.00001 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13807 0.00000 0.00002 0.00000 0.00002 3.13809 D90 0.00047 0.00000 0.00002 0.00000 0.00002 0.00049 D91 0.00614 0.00000 0.00002 0.00000 0.00003 0.00617 D92 -3.13146 0.00000 0.00002 0.00000 0.00002 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00302 0.00000 -0.00002 0.00001 -0.00001 0.00301 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14062 0.00000 -0.00001 0.00001 -0.00001 3.14062 D97 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13847 0.00000 -0.00001 -0.00001 -0.00002 3.13845 D100 0.00330 0.00000 0.00001 0.00000 0.00001 0.00331 D101 -3.10954 0.00000 -0.00001 0.00002 0.00001 -3.10953 D102 0.02707 0.00000 -0.00002 0.00002 0.00000 0.02706 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13832 0.00000 -0.00001 0.00000 -0.00001 3.13831 D105 -0.02233 0.00000 0.00003 -0.00003 0.00000 -0.02233 D106 3.10854 0.00000 0.00003 -0.00002 0.00001 3.10855 D107 -3.13282 0.00000 0.00002 -0.00001 0.00001 -3.13281 D108 -0.00195 0.00000 0.00002 0.00000 0.00002 -0.00193 D109 3.13926 0.00000 -0.00001 -0.00001 -0.00002 3.13924 D110 -0.00036 0.00000 -0.00001 -0.00001 -0.00002 -0.00038 D111 0.00269 0.00000 -0.00001 0.00000 -0.00001 0.00268 D112 -3.13693 0.00000 -0.00001 0.00000 -0.00001 -3.13694 D113 -3.14048 0.00000 0.00001 0.00000 0.00001 -3.14047 D114 0.00052 0.00000 0.00001 0.00000 0.00001 0.00053 D115 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00086 D116 3.14013 0.00000 0.00001 0.00000 0.00001 3.14014 D117 0.00066 0.00000 0.00001 0.00001 0.00001 0.00068 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14033 0.00000 0.00001 0.00000 0.00001 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13182 0.00000 -0.00002 0.00001 -0.00002 3.13180 D122 0.00076 0.00000 -0.00002 -0.00001 -0.00003 0.00074 D123 -0.00871 0.00000 -0.00001 0.00001 0.00000 -0.00871 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000550 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-1.953628D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992862 7.927287 6.676646 2 9 0 -2.008258 10.811898 2.835718 3 9 0 2.410711 9.471213 -0.001220 4 8 0 1.072962 8.393585 4.469784 5 7 0 1.117547 11.168676 5.085031 6 7 0 2.150414 10.905490 5.917328 7 7 0 2.702058 12.547945 4.464197 8 7 0 -0.511184 7.358250 6.486022 9 7 0 3.789609 4.282644 11.979302 10 6 0 3.071479 11.757126 5.506415 11 6 0 1.466671 12.143175 4.227408 12 6 0 -0.105007 10.395926 5.144822 13 6 0 -0.064664 9.168950 4.192740 14 6 0 -1.365140 8.319008 4.371666 15 6 0 -1.373291 7.103717 3.433151 16 6 0 -1.499127 7.858995 5.799908 17 6 0 -2.209170 7.235644 8.040179 18 6 0 -0.890784 7.007316 7.765142 19 6 0 2.997907 4.745040 11.268948 20 6 0 0.109887 6.429500 8.681386 21 6 0 -0.108284 6.399055 10.064169 22 6 0 0.832901 5.844353 10.916440 23 6 0 2.017676 5.316955 10.389933 24 6 0 2.251530 5.349741 9.010892 25 6 0 1.300909 5.903269 8.167519 26 6 0 0.061704 9.652629 2.750718 27 6 0 1.187212 9.326283 1.996247 28 6 0 1.312135 9.800858 0.700760 29 6 0 0.351408 10.601309 0.105441 30 6 0 -0.777118 10.933077 0.846761 31 6 0 -0.900399 10.457837 2.141069 32 1 0 4.041806 11.814146 5.979047 33 1 0 0.798884 12.522192 3.467247 34 1 0 0.906292 7.948052 5.319924 35 1 0 -2.219956 8.956351 4.135354 36 1 0 -2.757651 7.021965 8.945396 37 1 0 -1.011517 6.826230 10.485642 38 1 0 0.658318 5.826242 11.986000 39 1 0 3.170390 4.941372 8.605989 40 1 0 1.475848 5.925030 7.098387 41 1 0 1.960885 8.706622 2.429124 42 1 0 0.483735 10.955149 -0.909707 43 1 0 -1.560750 11.556207 0.432797 44 1 0 -0.945951 11.045324 4.899773 45 1 0 -0.211093 10.061084 6.177023 46 1 0 -0.493747 6.482342 3.614263 47 1 0 -2.269580 6.501879 3.599625 48 1 0 -1.364707 7.426070 2.389557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903382 0.000000 3 F 8.727897 5.419681 0.000000 4 O 4.649580 4.244093 4.789648 0.000000 5 N 5.471317 3.867474 5.515759 2.842824 0.000000 6 N 5.991623 5.176836 6.095417 3.092887 1.352331 7 N 7.660126 5.277582 5.430572 4.462364 2.190546 8 N 2.553207 5.243437 7.422020 2.765258 4.374344 9 N 9.348984 12.643241 13.128423 8.981807 10.103877 10 C 7.267279 5.816339 5.999671 4.047478 2.083671 11 C 6.607565 3.972937 5.090372 3.777986 1.344267 12 C 4.096385 3.021151 5.802213 2.419226 1.447535 13 C 4.035574 2.884154 4.879359 1.404328 2.488516 14 C 2.848834 2.997872 5.891244 2.441214 3.846197 15 C 3.717733 3.809294 5.631928 2.953392 5.045481 16 C 1.733372 4.214887 7.179078 2.944598 4.279255 17 C 1.718070 6.317940 9.539662 4.986074 5.938745 18 C 2.539666 6.326359 8.791304 4.078900 5.341658 19 C 8.191779 11.532034 12.235121 7.952731 9.112611 20 C 3.986151 7.606825 9.483325 4.745812 6.033982 21 C 4.704422 8.679492 10.821069 6.055628 7.003125 22 C 6.078727 9.901855 11.612014 6.936539 7.901567 23 C 6.760756 10.171956 11.197695 6.738419 7.949519 24 C 6.292543 9.279748 9.911106 5.592465 7.110436 25 C 4.975522 7.967015 8.982771 4.463953 6.104086 26 C 5.264987 2.373999 3.622693 2.358607 2.976949 27 C 6.429335 3.622540 2.346876 2.646009 3.597201 28 C 7.599637 4.074955 1.344734 4.030281 4.596806 29 C 7.843167 3.614801 2.351430 4.943903 5.070029 30 C 6.923283 2.342294 3.608098 4.795634 4.648461 31 C 5.599423 1.354713 4.065253 3.684861 3.639273 32 H 8.067272 6.891175 6.626718 4.774112 3.125250 33 H 6.766886 3.347235 4.892517 4.257417 2.133256 34 H 4.128502 4.781997 5.735667 0.974175 3.236082 35 H 2.848600 2.275286 6.230521 3.357358 4.115240 36 H 2.454009 7.228648 10.618508 6.048639 6.864021 37 H 4.432438 8.683339 11.343802 6.556844 7.249576 38 H 6.777518 10.756164 12.651093 7.953407 8.739329 39 H 7.115035 9.725096 9.756055 5.781450 7.442487 40 H 4.914903 7.361441 7.990857 3.628448 5.628304 41 H 6.571789 4.511275 2.587182 2.247375 3.718437 42 H 8.877355 4.500973 2.596277 5.987297 6.031932 43 H 7.362449 2.555052 4.506448 5.765057 5.382076 44 H 4.131499 2.333089 6.145301 3.360449 2.075466 45 H 3.541321 3.867537 6.737395 2.709984 2.045603 46 H 4.208518 4.652411 5.517331 2.615214 5.169251 47 H 3.467417 4.384987 6.609701 3.938059 5.954667 48 H 4.613159 3.475205 4.914489 3.347485 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471066 6.430057 0.000000 9 N 9.126696 11.223848 7.624454 0.000000 10 C 1.320036 1.359443 5.757188 9.913721 0.000000 11 C 2.203451 1.321396 5.648784 11.281660 2.088133 12 C 2.437898 3.601951 3.345336 9.962448 3.474720 13 C 3.300961 4.375620 2.955868 9.968047 4.273147 14 C 4.630127 5.868098 2.474428 10.036922 5.726421 15 C 5.748140 6.878310 3.182458 10.375485 6.760815 16 C 4.755425 6.435863 1.302892 8.885152 6.014316 17 C 6.081138 8.070214 2.305123 7.760300 7.399257 18 C 5.278168 7.382637 1.379638 6.862147 6.584988 19 C 8.204220 10.357484 6.482204 1.159830 9.076428 20 C 5.642540 7.870159 2.463317 5.387541 6.872777 21 C 6.527324 8.778756 3.726327 4.831202 7.719646 22 C 7.234781 9.490170 4.871042 3.508666 8.321086 23 C 7.159157 9.373896 5.079620 2.595311 8.150769 24 C 6.359772 8.525816 4.247548 3.509394 7.349031 25 C 5.550426 7.734955 2.868463 4.832157 6.669635 26 C 3.994970 4.276720 4.420959 11.309323 4.591462 27 C 4.335496 4.331817 5.188042 11.483560 4.666984 28 C 5.397731 4.862287 6.539120 12.798206 5.478740 29 C 6.091550 5.321063 7.209252 13.882915 6.156722 30 C 5.855070 5.272410 6.682168 13.748335 6.099436 31 C 4.875242 4.768980 5.351406 12.526772 5.365586 32 H 2.099245 2.151315 6.390755 9.632766 1.080818 33 H 3.231603 2.148638 6.123364 12.218416 3.147732 34 H 3.263613 5.011593 1.927923 8.129947 4.385414 35 H 5.106340 6.101960 3.316545 10.930962 6.141940 36 H 6.952702 8.968056 3.347868 7.718489 8.259969 37 H 6.892580 9.098707 4.065752 5.634861 8.110320 38 H 8.053192 10.292507 5.827911 3.491093 9.109543 39 H 6.621174 8.673737 4.887693 3.492363 7.488100 40 H 5.162840 7.232258 2.525353 5.645729 6.252500 41 H 4.127772 4.409833 4.938386 10.682776 4.473110 42 H 7.027709 6.028002 8.283982 14.885486 6.964640 43 H 6.654040 5.950401 7.440831 14.657859 6.873101 44 H 3.262276 3.969328 4.037292 10.875620 4.124853 45 H 2.521345 4.195796 2.736941 9.113859 3.755203 46 H 5.644460 6.908480 3.002419 9.651927 6.641869 47 H 6.655815 7.875251 3.486634 10.576283 7.731777 48 H 6.075163 6.861218 4.184988 11.331871 6.939207 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345475 1.553563 0.000000 14 C 4.760695 2.549371 1.563858 0.000000 15 C 5.838867 3.921352 2.560209 1.535516 0.000000 16 C 5.442694 2.967950 2.521241 1.506466 2.487533 17 C 7.220311 4.774723 4.810339 3.917148 4.684101 18 C 6.667099 4.355020 4.256430 3.668955 4.359846 19 C 10.327651 8.891879 8.889491 8.909653 9.277416 20 C 7.370541 5.318459 5.261464 4.931494 5.495303 21 C 8.339255 6.338372 6.492141 6.137629 6.787281 22 C 9.209775 7.409997 7.554251 7.334123 7.902714 23 C 9.212904 7.603480 7.588096 7.528300 7.942795 24 C 8.345566 6.779657 6.570061 6.589329 6.879459 25 C 7.381624 5.594396 5.322437 5.229924 5.568363 26 C 3.218286 2.512373 1.526218 2.538090 3.003645 27 C 3.604311 3.567561 2.533087 3.629287 3.682482 28 C 4.236458 4.702349 3.806417 4.779041 4.685301 29 C 4.540020 5.064174 4.350952 5.133821 5.126538 30 C 4.234111 4.383331 3.849065 4.427649 4.659274 31 C 3.577177 3.107895 2.563013 3.125082 3.625359 32 H 3.131744 4.461316 5.201063 6.635867 7.615314 33 H 1.080481 2.855221 3.537837 4.813287 5.837755 34 H 4.371119 2.654331 1.924550 2.489218 3.077225 35 H 4.873966 2.750348 2.166512 1.092136 2.154573 36 H 8.144391 5.732756 5.869367 4.953828 5.684011 37 H 8.577693 6.487592 6.781260 6.303502 7.067214 38 H 10.037571 8.262349 8.510659 8.263556 8.883165 39 H 8.598871 7.242932 6.914822 7.064626 7.216580 40 H 6.848937 5.128785 4.619414 4.608400 4.789661 41 H 3.909984 3.807450 2.725241 3.871196 3.833289 42 H 5.363537 6.108737 5.433803 6.185506 6.094464 43 H 4.889672 5.066421 4.698344 5.102197 5.372330 44 H 2.734611 1.090391 2.190283 2.808454 4.227277 45 H 3.309229 1.090327 2.180533 2.761515 4.198281 46 H 6.021978 4.220174 2.781477 2.169407 1.092019 47 H 6.795433 4.715571 3.510941 2.171639 1.092362 48 H 5.800472 4.242449 2.824749 2.173958 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226563 1.365988 0.000000 19 C 7.735013 6.613752 5.702321 0.000000 20 C 3.596567 2.537527 1.474692 4.227711 0.000000 21 C 4.716967 3.034821 2.503559 3.719635 1.400219 22 C 5.972941 4.411662 3.775479 2.453570 2.420870 23 C 6.316502 5.202782 4.266847 1.435482 2.792230 24 C 5.538429 4.939308 3.764782 2.453887 2.420969 25 C 4.155796 3.756607 2.486834 3.720237 1.399825 26 C 3.866637 6.243163 5.748858 10.259921 6.750090 27 C 4.882335 7.241222 6.555595 10.499971 7.364989 28 C 6.138024 8.535045 7.909629 11.835951 8.746534 29 C 6.585721 8.991347 8.551658 12.881139 9.539872 30 C 5.874091 8.213832 7.955408 12.695061 9.080216 31 C 4.527644 6.847985 6.598211 11.452118 7.747511 32 H 6.810084 8.017833 7.115209 8.890727 7.194237 33 H 5.698033 7.609710 7.193104 11.233269 8.048781 34 H 2.454456 4.196834 3.177036 7.072837 3.773551 35 H 2.120030 4.267154 4.329065 9.790271 5.699084 36 H 3.489784 1.079772 2.208711 6.611333 2.939981 37 H 4.822911 2.753595 2.729192 4.584801 2.161083 38 H 6.859620 5.077245 4.648687 2.675227 3.403700 39 H 6.179887 5.875670 4.633387 2.675752 3.403952 40 H 3.778458 4.022940 2.686420 4.593759 2.150867 41 H 4.904319 7.144024 6.284326 9.742281 6.906682 42 H 7.650938 10.059171 9.629522 13.899862 10.611802 43 H 6.517596 8.772683 8.654742 13.586593 9.854612 44 H 3.356924 5.096227 4.951656 9.788462 6.059804 45 H 2.578845 3.930238 3.508504 8.030299 4.423038 46 H 2.771824 4.806128 4.202741 8.590930 5.103225 47 H 2.697519 4.501175 4.416795 9.468443 5.611720 48 H 3.440347 5.716546 5.412658 10.250068 6.538707 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407648 1.399661 0.000000 24 C 2.789117 2.426574 1.399113 0.000000 25 C 2.414313 2.789098 2.407622 1.386128 0.000000 26 C 8.006323 9.043049 8.998972 7.905692 6.703363 27 C 8.679766 9.582234 9.339076 8.133320 7.057943 28 C 10.062966 10.965569 10.699684 9.473817 8.422816 29 C 10.818804 11.821090 11.682107 10.511731 9.379245 30 C 10.293944 11.396740 11.420324 10.344050 9.121987 31 C 8.937374 10.064576 10.148279 9.122596 7.868160 32 H 7.952024 8.385305 8.109655 7.361094 6.873165 33 H 9.046278 10.004257 10.066006 9.180754 8.133556 34 H 5.092800 5.979290 5.819177 4.710002 3.527840 35 H 6.793362 8.061488 8.385850 7.534765 6.162479 36 H 2.942586 4.261906 5.272333 5.281336 4.281177 37 H 1.084411 2.133435 3.385717 3.873291 3.401891 38 H 2.146912 1.083867 2.157466 3.408321 3.872939 39 H 3.873091 3.408433 2.156912 1.083982 2.147665 40 H 3.395591 3.872650 3.390812 2.142502 1.083569 41 H 8.240160 9.027705 8.652603 7.394105 6.420556 42 H 11.896824 12.887975 12.721009 11.531001 10.420427 43 H 11.021306 12.176272 12.283238 11.253329 9.998536 44 H 6.997177 8.149521 8.469897 7.717826 6.493633 45 H 5.341435 6.429060 6.724788 6.024290 4.851355 46 H 6.461950 7.449081 7.319499 6.159783 4.928312 47 H 6.817044 7.974553 8.117443 7.144905 5.828583 48 H 7.844298 8.946453 8.938394 7.824984 6.542879 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405801 1.385321 0.000000 29 C 2.825139 2.428870 1.384963 0.000000 30 C 2.442993 2.785982 2.380801 1.390394 0.000000 31 C 1.394873 2.378972 2.720555 2.394032 1.384299 32 H 5.561967 5.495531 6.274133 7.041965 7.094975 33 H 3.048154 3.539559 3.914401 3.897662 3.446159 34 H 3.196833 3.609054 4.993424 5.876948 5.635018 35 H 2.758259 4.039978 4.998530 5.055492 4.099276 36 H 7.296794 8.316400 9.605178 10.031090 9.209082 37 H 8.304781 9.118909 10.487693 11.129123 10.479941 38 H 10.014372 10.598358 11.982559 12.807934 12.337864 39 H 8.132901 8.176131 9.463634 10.594379 10.568299 40 H 5.898901 6.138702 7.481877 8.487241 8.321010 41 H 2.145983 1.081634 2.146037 3.402905 3.867510 42 H 3.908117 3.404799 2.147612 1.083161 2.162272 43 H 3.410091 3.868880 3.377354 2.162253 1.083392 44 H 2.751982 3.991985 4.927409 4.986573 4.058079 45 H 3.461333 4.469237 5.690115 6.121468 5.430695 46 H 3.332410 3.678533 4.770982 5.476496 5.248658 47 H 4.010331 4.743152 5.667042 5.990344 5.425976 48 H 2.668829 3.205900 3.956911 4.271344 3.876155 31 32 33 34 35 31 C 0.000000 32 H 6.402737 0.000000 33 H 2.984606 4.162573 0.000000 34 H 4.434893 5.021213 4.936265 0.000000 35 H 2.823626 7.125719 4.719639 3.491891 0.000000 36 H 7.845602 8.831582 8.538827 5.236999 5.212243 37 H 9.101254 8.409803 9.218428 5.623266 6.806167 38 H 10.991085 9.131620 10.836267 7.000010 8.928309 39 H 9.423263 7.409130 9.460420 4.996447 8.072327 40 H 7.125159 6.520640 7.560821 2.753169 5.623828 41 H 3.366998 5.156442 4.121471 3.169278 4.522501 42 H 3.386796 7.800813 4.659686 6.930332 6.062819 43 H 2.135574 7.887716 3.963444 6.556607 4.571950 44 H 2.820932 5.160779 2.697725 3.633239 2.563442 45 H 4.113573 4.604300 3.797367 2.539306 3.069915 46 H 4.259135 7.388612 6.178374 2.649093 3.061381 47 H 4.433018 8.585769 6.758489 3.890631 2.512747 48 H 3.077164 7.833903 5.640302 3.743922 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726930 2.457519 0.000000 39 H 6.291719 4.957231 4.303253 0.000000 40 H 4.747338 4.297982 4.956499 2.472229 0.000000 41 H 8.219760 8.790821 10.066139 7.334416 5.456604 42 H 11.095025 12.212196 13.879317 11.572904 9.508731 43 H 9.718861 11.123580 13.085613 11.529995 9.239111 44 H 5.986380 7.000499 8.945788 8.242483 6.075889 45 H 4.835813 5.446940 7.241131 6.598921 4.560880 46 H 5.816995 6.899435 8.476067 6.381051 4.040919 47 H 5.393141 7.007508 8.908443 7.555934 5.157744 48 H 6.714359 8.125955 9.936991 8.086090 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.287848 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474743 5.983493 4.537935 0.000000 45 H 4.538591 7.176621 6.087126 1.772036 0.000000 46 H 3.518124 6.436442 6.083118 4.762124 4.410785 47 H 4.912005 6.909879 6.006452 4.907675 4.852658 48 H 3.563838 5.172648 4.574426 4.424425 4.755946 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774570 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319480 0.0729767 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 3126.4872255432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4447700151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000072 0.000043 -0.000078 Rot= 1.000000 -0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3671 3483. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3064 1664. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000216 0.000001349 0.000001553 2 9 0.000001480 0.000002121 0.000001824 3 9 -0.000001200 -0.000000588 -0.000001000 4 8 -0.000001473 -0.000002023 0.000003385 5 7 -0.000000497 0.000000025 0.000000626 6 7 0.000001943 -0.000001907 -0.000000643 7 7 0.000002121 -0.000000649 0.000000362 8 7 0.000001785 -0.000000272 -0.000002162 9 7 0.000000710 -0.000002871 -0.000001359 10 6 0.000002886 -0.000001264 -0.000001084 11 6 0.000002361 -0.000002014 -0.000000740 12 6 0.000000027 0.000000296 0.000000810 13 6 0.000000381 0.000001953 -0.000000194 14 6 -0.000000088 0.000000956 0.000000174 15 6 -0.000001663 0.000002682 0.000001208 16 6 -0.000001258 0.000000749 0.000001315 17 6 -0.000000853 0.000001548 0.000001775 18 6 -0.000001242 0.000000617 0.000000718 19 6 -0.000002811 -0.000002200 -0.000003484 20 6 0.000000212 -0.000000912 -0.000001226 21 6 0.000000092 0.000000238 0.000000652 22 6 0.000001169 -0.000001417 -0.000000122 23 6 0.000000772 -0.000001769 -0.000001221 24 6 -0.000000320 -0.000002155 0.000000375 25 6 -0.000000904 -0.000001002 -0.000001501 26 6 -0.000001073 0.000001263 0.000000293 27 6 -0.000000742 -0.000000061 0.000000676 28 6 -0.000000723 0.000000098 -0.000000946 29 6 -0.000000973 0.000001156 -0.000000525 30 6 -0.000000550 0.000001290 0.000002575 31 6 -0.000000058 0.000000593 -0.000001002 32 1 0.000002754 -0.000002395 -0.000000737 33 1 0.000001529 0.000000131 0.000000303 34 1 0.000000676 0.000000581 -0.000002071 35 1 -0.000000396 0.000001072 0.000000836 36 1 0.000000552 0.000001238 0.000001298 37 1 0.000001018 -0.000000087 0.000000020 38 1 0.000000756 -0.000001195 -0.000000754 39 1 -0.000000960 -0.000001876 -0.000001731 40 1 -0.000000969 -0.000000751 -0.000000844 41 1 -0.000001296 -0.000000187 -0.000000850 42 1 -0.000001026 0.000000913 0.000000271 43 1 0.000000036 0.000001913 0.000001141 44 1 0.000001614 0.000000316 0.000000902 45 1 0.000001254 0.000000239 -0.000000465 46 1 -0.000001554 0.000000610 -0.000000208 47 1 -0.000001854 0.000001985 0.000001001 48 1 -0.000001859 0.000001660 0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002603 RMS 0.000000587 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= -1.63D-09 DEPred=-1.95D-09 R= 8.37D-01 Trust test= 8.37D-01 RLast= 4.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00009 0.00151 0.00281 0.00465 0.00568 Eigenvalues --- 0.00668 0.00828 0.00955 0.01096 0.01404 Eigenvalues --- 0.01648 0.01832 0.01935 0.01967 0.02046 Eigenvalues --- 0.02114 0.02122 0.02159 0.02175 0.02188 Eigenvalues --- 0.02200 0.02216 0.02232 0.02243 0.02260 Eigenvalues --- 0.02311 0.02358 0.02388 0.02539 0.02574 Eigenvalues --- 0.02695 0.03234 0.03573 0.03782 0.04558 Eigenvalues --- 0.04907 0.05128 0.05301 0.05435 0.05526 Eigenvalues --- 0.05637 0.05939 0.06155 0.06602 0.07313 Eigenvalues --- 0.07906 0.08295 0.08480 0.08821 0.11749 Eigenvalues --- 0.13104 0.14010 0.14265 0.14829 0.15138 Eigenvalues --- 0.15366 0.15663 0.15790 0.15957 0.15970 Eigenvalues --- 0.16002 0.16055 0.16112 0.16421 0.16874 Eigenvalues --- 0.18664 0.18857 0.20264 0.20920 0.21610 Eigenvalues --- 0.22069 0.22360 0.22711 0.22915 0.23318 Eigenvalues --- 0.23496 0.23697 0.24418 0.24732 0.25039 Eigenvalues --- 0.25182 0.25457 0.26379 0.26502 0.27988 Eigenvalues --- 0.29117 0.29651 0.30050 0.30530 0.32000 Eigenvalues --- 0.32186 0.33072 0.33618 0.33797 0.34425 Eigenvalues --- 0.34563 0.34813 0.34966 0.35158 0.35199 Eigenvalues --- 0.35346 0.35518 0.35580 0.35597 0.35741 Eigenvalues --- 0.35765 0.36091 0.36135 0.36300 0.37075 Eigenvalues --- 0.37430 0.39036 0.39592 0.40435 0.41585 Eigenvalues --- 0.41858 0.43133 0.43737 0.44507 0.45496 Eigenvalues --- 0.45873 0.46279 0.47032 0.47355 0.47772 Eigenvalues --- 0.48805 0.49349 0.49727 0.50283 0.51140 Eigenvalues --- 0.53032 0.53622 0.54136 0.56042 0.59443 Eigenvalues --- 0.63241 0.65123 1.27810 Eigenvalue 1 is 9.18D-05 Eigenvector: D62 D61 D60 D56 D55 1 0.24249 0.24207 0.23992 0.23411 0.23369 D54 D59 D58 D57 D32 1 0.23154 0.21739 0.21697 0.21482 0.20151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-1.76769865D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.12137 0.02028 0.47411 0.03580 0.34845 Iteration 1 RMS(Cart)= 0.00004276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 -0.00001 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00001 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 0.00000 0.00000 -0.00001 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 0.00000 1.95451 A16 1.90090 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86003 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89717 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 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0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.766501D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992862 7.927265 6.676624 2 9 0 -2.008221 10.811956 2.835786 3 9 0 2.410647 9.471198 -0.001271 4 8 0 1.072979 8.393582 4.469782 5 7 0 1.117557 11.168672 5.085038 6 7 0 2.150458 10.905464 5.917290 7 7 0 2.702063 12.547927 4.464154 8 7 0 -0.511182 7.358220 6.486012 9 7 0 3.789590 4.282719 11.979355 10 6 0 3.071518 11.757092 5.506348 11 6 0 1.466663 12.143171 4.227408 12 6 0 -0.104990 10.395910 5.144844 13 6 0 -0.064649 9.168951 4.192746 14 6 0 -1.365120 8.318997 4.371659 15 6 0 -1.373250 7.103714 3.433137 16 6 0 -1.499119 7.858973 5.799897 17 6 0 -2.209182 7.235623 8.040163 18 6 0 -0.890794 7.007289 7.765131 19 6 0 2.997880 4.745079 11.268985 20 6 0 0.109871 6.429482 8.681385 21 6 0 -0.108320 6.399033 10.064165 22 6 0 0.832862 5.844346 10.916448 23 6 0 2.017655 5.316973 10.389956 24 6 0 2.251531 5.349767 9.010921 25 6 0 1.300911 5.903276 8.167533 26 6 0 0.061710 9.652644 2.750727 27 6 0 1.187196 9.326283 1.996228 28 6 0 1.312095 9.800862 0.700738 29 6 0 0.351367 10.601334 0.105445 30 6 0 -0.777132 10.933119 0.846798 31 6 0 -0.900392 10.457872 2.141104 32 1 0 4.041866 11.814097 5.978943 33 1 0 0.798851 12.522206 3.467277 34 1 0 0.906322 7.948050 5.319922 35 1 0 -2.219943 8.956328 4.135342 36 1 0 -2.757663 7.021947 8.945382 37 1 0 -1.011566 6.826191 10.485625 38 1 0 0.658262 5.826228 11.986006 39 1 0 3.170408 4.941424 8.606031 40 1 0 1.475868 5.925048 7.098404 41 1 0 1.960868 8.706607 2.429082 42 1 0 0.483675 10.955176 -0.909704 43 1 0 -1.560763 11.556267 0.432857 44 1 0 -0.945944 11.045301 4.899820 45 1 0 -0.211053 10.061053 6.177042 46 1 0 -0.493687 6.482361 3.614232 47 1 0 -2.269520 6.501851 3.599617 48 1 0 -1.364687 7.426076 2.389546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903366 0.000000 3 F 8.727882 5.419680 0.000000 4 O 4.649588 4.244086 4.789668 0.000000 5 N 5.471326 3.867411 5.515800 2.842825 0.000000 6 N 5.991661 5.176778 6.095423 3.092862 1.352334 7 N 7.660138 5.277496 5.430581 4.462346 2.190548 8 N 2.553210 5.243431 7.422035 2.765271 4.374364 9 N 9.348974 12.643196 13.128488 8.981807 10.103846 10 C 7.267312 5.816265 5.999662 4.047448 2.083676 11 C 6.607563 3.972854 5.090410 3.777982 1.344267 12 C 4.096384 3.021114 5.802243 2.419223 1.447536 13 C 4.035575 2.884143 4.879367 1.404330 2.488510 14 C 2.848835 2.997888 5.891223 2.441213 3.846199 15 C 3.717740 3.809340 5.631875 2.953376 5.045471 16 C 1.733373 4.214884 7.179073 2.944605 4.279267 17 C 1.718069 6.317918 9.539669 4.986088 5.938757 18 C 2.539663 6.326340 8.791324 4.078915 5.341674 19 C 8.191769 11.531994 12.235184 7.952735 9.112594 20 C 3.986147 7.606801 9.483360 4.745826 6.033992 21 C 4.704413 8.679457 10.821108 6.055643 7.003137 22 C 6.078719 9.901818 11.612065 6.936553 7.901572 23 C 6.760749 10.171922 11.197751 6.738427 7.949510 24 C 6.292542 9.279724 9.911161 5.592471 7.110422 25 C 4.975522 7.966995 8.982814 4.463960 6.104079 26 C 5.264980 2.373995 3.622695 2.358613 2.976939 27 C 6.429327 3.622537 2.346878 2.646025 3.597221 28 C 7.599620 4.074953 1.344735 4.030298 4.596829 29 C 7.843144 3.614800 2.351431 4.943918 5.070036 30 C 6.923257 2.342293 3.608099 4.795641 4.648442 31 C 5.599406 1.354713 4.065252 3.684865 3.639245 32 H 8.067318 6.891101 6.626690 4.774074 3.125255 33 H 6.766866 3.347147 4.892583 4.257429 2.133256 34 H 4.128523 4.781992 5.735684 0.974172 3.236077 35 H 2.848595 2.275308 6.230492 3.357361 4.115252 36 H 2.454013 7.228623 10.618515 6.048653 6.864030 37 H 4.432424 8.683299 11.343835 6.556860 7.249596 38 H 6.777506 10.756121 12.651145 7.953422 8.739337 39 H 7.115037 9.725074 9.756112 5.781450 7.442459 40 H 4.914907 7.361430 7.990893 3.628448 5.628287 41 H 6.571790 4.511272 2.587183 2.247395 3.718473 42 H 8.877327 4.500973 2.596279 5.987312 6.031942 43 H 7.362418 2.555051 4.506449 5.765062 5.382046 44 H 4.131471 2.333049 6.145340 3.360446 2.075468 45 H 3.541341 3.867513 6.737417 2.709969 2.045604 46 H 4.208547 4.652439 5.517261 2.615181 5.169225 47 H 3.467420 4.385056 6.609643 3.938037 5.954661 48 H 4.613153 3.475262 4.914436 3.347486 5.237770 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471098 6.430079 0.000000 9 N 9.126672 11.223842 7.624445 0.000000 10 C 1.320036 1.359443 5.757218 9.913713 0.000000 11 C 2.203451 1.321397 5.648798 11.281639 2.088134 12 C 2.437902 3.601953 3.345337 9.962399 3.474724 13 C 3.300944 4.375596 2.955876 9.968034 4.273122 14 C 4.630128 5.868082 2.474427 10.036912 5.726411 15 C 5.748116 6.878272 3.182448 10.375489 6.760777 16 C 4.755450 6.435871 1.302891 8.885141 6.014335 17 C 6.081183 8.070238 2.305129 7.760292 7.399304 18 C 5.278210 7.382665 1.379640 6.862140 6.585033 19 C 8.204213 10.357493 6.482196 1.159830 9.076439 20 C 5.642573 7.870188 2.463316 5.387535 6.872819 21 C 6.527371 8.778796 3.726327 4.831195 7.719706 22 C 7.234816 9.490206 4.871041 3.508659 8.321138 23 C 7.159163 9.373912 5.079615 2.595308 8.150791 24 C 6.359759 8.525818 4.247544 3.509390 7.349029 25 C 5.550424 7.734961 2.868459 4.832154 6.669642 26 C 3.994941 4.276676 4.420966 11.309322 4.591416 27 C 4.335483 4.331798 5.188055 11.483589 4.666953 28 C 5.397723 4.862272 6.539130 12.798245 5.478714 29 C 6.091532 5.321028 7.209258 13.882939 6.156684 30 C 5.855036 5.272350 6.682168 13.748331 6.099382 31 C 4.875204 4.768918 5.351406 12.526757 5.365530 32 H 2.099247 2.151316 6.390791 9.632769 1.080819 33 H 3.231603 2.148637 6.123373 12.218393 3.147734 34 H 3.263590 5.011576 1.927948 8.129941 4.385389 35 H 5.106357 6.101955 3.316544 10.930950 6.141946 36 H 6.952748 8.968080 3.347874 7.718477 8.260019 37 H 6.892645 9.098759 4.065753 5.634854 8.110398 38 H 8.053236 10.292551 5.827910 3.491086 9.109606 39 H 6.621133 8.673717 4.887688 3.492362 7.488067 40 H 5.162814 7.232244 2.525346 5.645727 6.252478 41 H 4.127773 4.409833 4.938406 10.682823 4.473094 42 H 7.027694 6.027973 8.283987 14.885517 6.964606 43 H 6.654000 5.950331 7.440827 14.657844 6.873040 44 H 3.262286 3.969339 4.037275 10.875552 4.124867 45 H 2.521356 4.195804 2.736941 9.113788 3.755217 46 H 5.644415 6.908421 3.002424 9.651951 6.641806 47 H 6.655796 7.875221 3.486602 10.576264 7.731745 48 H 6.075143 6.861182 4.184985 11.331888 6.939170 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345460 1.553560 0.000000 14 C 4.760684 2.549375 1.563860 0.000000 15 C 5.838844 3.921349 2.560204 1.535514 0.000000 16 C 5.442696 2.967952 2.521246 1.506466 2.487531 17 C 7.220316 4.774716 4.810343 3.917150 4.684109 18 C 6.667111 4.355014 4.256435 3.668953 4.359844 19 C 10.327643 8.891839 8.889482 8.909645 9.277417 20 C 7.370552 5.318443 5.261466 4.931491 5.495302 21 C 8.339269 6.338355 6.492142 6.137624 6.787279 22 C 9.209786 7.409974 7.554250 7.334118 7.902714 23 C 9.212902 7.603448 7.588092 7.528294 7.942796 24 C 8.345558 6.779623 6.570058 6.589327 6.879465 25 C 7.381622 5.594369 5.322435 5.229922 5.568365 26 C 3.218261 2.512376 1.526219 2.538086 3.003638 27 C 3.604320 3.567581 2.533093 3.629272 3.682445 28 C 4.236473 4.702371 3.806422 4.779024 4.685262 29 C 4.540014 5.064188 4.350956 5.133807 5.126517 30 C 4.234072 4.383329 3.849064 4.427642 4.659276 31 C 3.577129 3.107887 2.563010 3.125082 3.625372 32 H 3.131746 4.461322 5.201035 6.635856 7.615269 33 H 1.080481 2.855222 3.537832 4.813278 5.837743 34 H 4.371110 2.654321 1.924554 2.489227 3.077224 35 H 4.873962 2.750367 2.166517 1.092135 2.154567 36 H 8.144393 5.732747 5.869369 4.953832 5.684024 37 H 8.577714 6.487581 6.781261 6.303495 7.067207 38 H 10.037585 8.262327 8.510658 8.263549 8.883163 39 H 8.598851 7.242890 6.914814 7.064624 7.216589 40 H 6.848923 5.128754 4.619410 4.608399 4.789667 41 H 3.910011 3.807477 2.725251 3.871182 3.833241 42 H 5.363536 6.108753 5.433807 6.185490 6.094440 43 H 4.889620 5.066412 4.698340 5.102192 5.372343 44 H 2.734617 1.090390 2.190280 2.808451 4.227275 45 H 3.309232 1.090326 2.180530 2.761528 4.198281 46 H 6.021937 4.220157 2.781459 2.169406 1.092019 47 H 6.795416 4.715571 3.510937 2.171637 1.092362 48 H 5.800454 4.242454 2.824755 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735002 6.613743 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716961 3.034812 2.503557 3.719629 1.400220 22 C 5.972935 4.411655 3.775477 2.453564 2.420869 23 C 6.316494 5.202777 4.266843 1.435478 2.792227 24 C 5.538425 4.939309 3.764781 2.453883 2.420967 25 C 4.155793 3.756610 2.486834 3.720233 1.399826 26 C 3.866637 6.243163 5.748863 10.259923 6.750096 27 C 4.882334 7.241229 6.555610 10.500002 7.365013 28 C 6.138019 8.535046 7.909641 11.835990 8.746557 29 C 6.585713 8.991339 8.551661 12.881164 9.539885 30 C 5.874081 8.213815 7.955401 12.695060 9.080213 31 C 4.527639 6.847972 6.598204 11.452107 7.747505 32 H 6.810108 8.017896 7.115266 8.890752 7.194293 33 H 5.698028 7.609698 7.193105 11.233258 8.048782 34 H 2.454476 4.196859 3.177060 7.072835 3.773568 35 H 2.120029 4.267151 4.329060 9.790259 5.699079 36 H 3.489788 1.079773 2.208711 6.611319 2.939976 37 H 4.822903 2.753579 2.729188 4.584795 2.161084 38 H 6.859613 5.077234 4.648684 2.675222 3.403699 39 H 6.179883 5.875674 4.633387 2.675751 3.403951 40 H 3.778456 4.022948 2.686422 4.593756 2.150867 41 H 4.904323 7.144043 6.284352 9.742329 6.906720 42 H 7.650927 10.059159 9.629525 13.899893 10.611815 43 H 6.517584 8.772658 8.654727 13.586581 9.854601 44 H 3.356908 5.096192 4.951625 9.788402 6.059766 45 H 2.578858 3.930241 3.508497 8.030238 4.423012 46 H 2.771837 4.806162 4.202762 8.590951 5.103245 47 H 2.697504 4.501168 4.416770 9.468419 5.611693 48 H 3.440343 5.716548 5.412658 10.250082 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399660 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006327 9.043054 8.998977 7.905700 6.703370 27 C 8.679790 9.582263 9.339106 8.133351 7.057968 28 C 10.062990 10.965601 10.699721 9.473854 8.422846 29 C 10.818814 11.821106 11.682129 10.511758 9.379266 30 C 10.293935 11.396734 11.420324 10.344057 9.121993 31 C 8.937362 10.064565 10.148271 9.122595 7.868159 32 H 7.952106 8.385379 8.109691 7.361097 6.873177 33 H 9.046277 10.004255 10.066000 9.180748 8.133554 34 H 5.092818 5.979304 5.819182 4.710004 3.527845 35 H 6.793354 8.061480 8.385842 7.534762 6.162476 36 H 2.942569 4.261891 5.272323 5.281335 4.281179 37 H 1.084411 2.133435 3.385716 3.873291 3.401893 38 H 2.146911 1.083867 2.157467 3.408321 3.872940 39 H 3.873091 3.408433 2.156912 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142503 1.083569 41 H 8.240201 9.027752 8.652650 7.394150 6.420594 42 H 11.896835 12.887994 12.721036 11.531033 10.420451 43 H 11.021286 12.176254 12.283228 11.253328 9.998535 44 H 6.997133 8.149472 8.469844 7.717778 6.493591 45 H 5.341411 6.429024 6.724736 6.024234 4.851309 46 H 6.461972 7.449104 7.319522 6.159808 4.928333 47 H 6.817018 7.974528 8.117420 7.144886 5.828561 48 H 7.844300 8.946460 8.938406 7.825004 6.542894 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385322 0.000000 29 C 2.825142 2.428872 1.384964 0.000000 30 C 2.442994 2.785982 2.380800 1.390395 0.000000 31 C 1.394873 2.378971 2.720553 2.394031 1.384298 32 H 5.561915 5.495488 6.274091 7.041914 7.094912 33 H 3.048148 3.539593 3.914444 3.897680 3.446133 34 H 3.196838 3.609066 4.993438 5.876959 5.635024 35 H 2.758252 4.039959 4.998503 5.055467 4.099259 36 H 7.296793 8.316406 9.605178 10.031079 9.209062 37 H 8.304782 9.118930 10.487711 11.129125 10.479924 38 H 10.014375 10.598388 11.982591 12.807948 12.337854 39 H 8.132908 8.176162 9.463674 10.594410 10.568310 40 H 5.898908 6.138724 7.481904 8.487262 8.321020 41 H 2.145983 1.081634 2.146037 3.402906 3.867510 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410091 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992012 4.927439 4.986597 4.058087 45 H 3.461334 4.469249 5.690130 6.121479 5.430695 46 H 3.332387 3.678478 4.770927 5.476462 5.248646 47 H 4.010330 4.743117 5.667004 5.990329 5.425991 48 H 2.668832 3.205868 3.956872 4.271325 3.876164 31 32 33 34 35 31 C 0.000000 32 H 6.402677 0.000000 33 H 2.984567 4.162575 0.000000 34 H 4.434896 5.021182 4.936268 0.000000 35 H 2.823621 7.125726 4.719631 3.491903 0.000000 36 H 7.845587 8.831651 8.538810 5.237023 5.212241 37 H 9.101236 8.409909 9.218427 5.623286 6.806156 38 H 10.991070 9.131711 10.836264 7.000024 8.928299 39 H 9.423263 7.409093 9.460408 4.996439 8.072323 40 H 7.125162 6.520616 7.560815 2.753165 5.623826 41 H 3.366997 5.156410 4.121520 3.169295 4.522485 42 H 3.386795 7.800765 4.659709 6.930345 6.062791 43 H 2.135572 7.887649 3.963398 6.556610 4.571935 44 H 2.820933 5.160795 2.697728 3.633227 2.563456 45 H 4.113569 4.604316 3.797368 2.539283 3.069951 46 H 4.259132 7.388539 6.178347 2.649084 3.061377 47 H 4.433043 8.585729 6.758483 3.890618 2.512751 48 H 3.077187 7.833857 5.640296 3.743933 2.474052 36 37 38 39 40 36 H 0.000000 37 H 2.336562 0.000000 38 H 4.726910 2.457518 0.000000 39 H 6.291721 4.957230 4.303253 0.000000 40 H 4.747346 4.297982 4.956500 2.472230 0.000000 41 H 8.219779 8.790860 10.066189 7.334458 5.456634 42 H 11.095011 12.212198 13.879334 11.572941 9.508755 43 H 9.718833 11.123551 13.085590 11.530000 9.239116 44 H 5.986341 7.000458 8.945738 8.242431 6.075849 45 H 4.835814 5.446930 7.241099 6.598853 4.560827 46 H 5.817035 6.899453 8.476089 6.381076 4.040940 47 H 5.393142 7.007478 8.908417 7.555920 5.157726 48 H 6.714364 8.125949 9.936995 8.086115 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474773 5.983519 4.537934 0.000000 45 H 4.538608 7.176633 6.087121 1.772034 0.000000 46 H 3.518052 6.436405 6.083118 4.762110 4.410772 47 H 4.911953 6.909860 6.006482 4.907679 4.852661 48 H 3.563796 5.172624 4.574446 4.424433 4.755953 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729766 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4884322520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4459766336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000030 -0.000009 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3368 3325. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 3043 2473. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000331 0.000002026 0.000001082 2 9 0.000000323 0.000001842 0.000001511 3 9 -0.000002112 -0.000000316 -0.000000257 4 8 -0.000001086 -0.000000050 0.000000036 5 7 0.000002494 -0.000000522 0.000000937 6 7 0.000000948 -0.000002249 -0.000000493 7 7 0.000001663 -0.000001212 -0.000000497 8 7 0.000000663 0.000000068 0.000000390 9 7 -0.000000318 -0.000003438 -0.000002042 10 6 0.000001003 -0.000001197 -0.000000912 11 6 0.000002590 -0.000000321 -0.000000290 12 6 0.000001181 0.000001181 0.000000808 13 6 0.000000702 -0.000000149 0.000000260 14 6 -0.000000456 0.000001225 0.000000549 15 6 -0.000001522 0.000001406 0.000000322 16 6 -0.000001799 0.000001241 0.000000426 17 6 0.000000658 0.000001052 0.000000710 18 6 -0.000000302 0.000000550 0.000000513 19 6 0.000000468 -0.000001954 -0.000001290 20 6 0.000000208 -0.000000393 -0.000000584 21 6 0.000000485 -0.000000429 -0.000000095 22 6 0.000000127 -0.000000919 -0.000000554 23 6 -0.000000105 -0.000002176 -0.000001389 24 6 -0.000000555 -0.000001833 -0.000001115 25 6 -0.000000982 -0.000000764 -0.000000718 26 6 -0.000000796 0.000000660 0.000000150 27 6 -0.000001177 0.000000106 0.000000276 28 6 -0.000000007 -0.000000007 -0.000001122 29 6 -0.000000949 0.000000694 0.000000419 30 6 -0.000000530 0.000001316 0.000001323 31 6 0.000000400 0.000001028 0.000000425 32 1 0.000002183 -0.000002459 -0.000000937 33 1 0.000001713 0.000000013 0.000000309 34 1 -0.000000468 -0.000000229 -0.000000604 35 1 -0.000000282 0.000001894 0.000000884 36 1 0.000000307 0.000001378 0.000000715 37 1 0.000000957 0.000000049 0.000000187 38 1 0.000000939 -0.000001229 -0.000000469 39 1 -0.000000996 -0.000002240 -0.000001572 40 1 -0.000001006 -0.000000990 -0.000000766 41 1 -0.000000963 -0.000000547 -0.000000557 42 1 -0.000000879 0.000000902 0.000000268 43 1 0.000000013 0.000001908 0.000001153 44 1 0.000001432 0.000000986 0.000000803 45 1 0.000001185 -0.000000123 0.000000438 46 1 -0.000001852 0.000000743 -0.000000034 47 1 -0.000001949 0.000001918 0.000000824 48 1 -0.000001883 0.000001558 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003438 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001165 RMS 0.000000222 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= -2.46D-10 DEPred=-2.77D-10 R= 8.89D-01 Trust test= 8.89D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00108 0.00267 0.00333 0.00432 0.00563 Eigenvalues --- 0.00705 0.00822 0.00974 0.01168 0.01405 Eigenvalues --- 0.01584 0.01859 0.01877 0.01988 0.02093 Eigenvalues --- 0.02121 0.02154 0.02157 0.02188 0.02193 Eigenvalues --- 0.02208 0.02212 0.02241 0.02247 0.02288 Eigenvalues --- 0.02307 0.02345 0.02444 0.02597 0.02644 Eigenvalues --- 0.03045 0.03393 0.03870 0.04245 0.04644 Eigenvalues --- 0.04845 0.05117 0.05375 0.05471 0.05684 Eigenvalues --- 0.05763 0.06057 0.06233 0.06532 0.07490 Eigenvalues --- 0.07930 0.08256 0.08573 0.08783 0.12554 Eigenvalues --- 0.13571 0.13673 0.14353 0.14939 0.15405 Eigenvalues --- 0.15620 0.15711 0.15843 0.15967 0.15980 Eigenvalues --- 0.16009 0.16069 0.16242 0.16936 0.18244 Eigenvalues --- 0.18897 0.20016 0.20206 0.20883 0.21796 Eigenvalues --- 0.22035 0.22235 0.22738 0.23268 0.23359 Eigenvalues --- 0.23550 0.23746 0.24162 0.24447 0.24846 Eigenvalues --- 0.25217 0.25401 0.26231 0.26506 0.27614 Eigenvalues --- 0.28579 0.29268 0.30067 0.30699 0.31643 Eigenvalues --- 0.32598 0.32853 0.34019 0.34160 0.34489 Eigenvalues --- 0.34651 0.34892 0.34966 0.35223 0.35270 Eigenvalues --- 0.35475 0.35533 0.35602 0.35610 0.35683 Eigenvalues --- 0.35904 0.36069 0.36268 0.37036 0.37148 Eigenvalues --- 0.37386 0.39122 0.39617 0.40692 0.41691 Eigenvalues --- 0.42741 0.43508 0.43905 0.44623 0.45326 Eigenvalues --- 0.46071 0.46181 0.46868 0.47067 0.48078 Eigenvalues --- 0.48636 0.49329 0.50067 0.50449 0.52308 Eigenvalues --- 0.52870 0.53971 0.54685 0.55824 0.59863 Eigenvalues --- 0.63646 0.66742 1.28295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-2.27241392D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.39006 0.05626 -0.00149 0.54170 0.01348 Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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-3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.239567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992869 7.927262 6.676623 2 9 0 -2.008227 10.811955 2.835784 3 9 0 2.410645 9.471192 -0.001267 4 8 0 1.072971 8.393588 4.469788 5 7 0 1.117560 11.168664 5.085048 6 7 0 2.150445 10.905453 5.917316 7 7 0 2.702089 12.547896 4.464172 8 7 0 -0.511188 7.358224 6.486008 9 7 0 3.789608 4.282744 11.979344 10 6 0 3.071519 11.757069 5.506381 11 6 0 1.466689 12.143150 4.227410 12 6 0 -0.104996 10.395917 5.144844 13 6 0 -0.064655 9.168955 4.192747 14 6 0 -1.365127 8.319001 4.371658 15 6 0 -1.373253 7.103720 3.433134 16 6 0 -1.499127 7.858975 5.799895 17 6 0 -2.209186 7.235618 8.040159 18 6 0 -0.890798 7.007290 7.765127 19 6 0 2.997896 4.745103 11.268976 20 6 0 0.109870 6.429485 8.681378 21 6 0 -0.108321 6.399030 10.064159 22 6 0 0.832866 5.844349 10.916441 23 6 0 2.017663 5.316987 10.389948 24 6 0 2.251538 5.349785 9.010912 25 6 0 1.300914 5.903289 8.167526 26 6 0 0.061705 9.652645 2.750728 27 6 0 1.187192 9.326284 1.996232 28 6 0 1.312093 9.800858 0.700740 29 6 0 0.351365 10.601327 0.105445 30 6 0 -0.777136 10.933114 0.846796 31 6 0 -0.900396 10.457870 2.141102 32 1 0 4.041860 11.814066 5.978988 33 1 0 0.798893 12.522183 3.467265 34 1 0 0.906310 7.948055 5.319927 35 1 0 -2.219950 8.956333 4.135338 36 1 0 -2.757669 7.021936 8.945375 37 1 0 -1.011571 6.826179 10.485619 38 1 0 0.658267 5.826226 11.985999 39 1 0 3.170419 4.941451 8.606022 40 1 0 1.475870 5.925064 7.098397 41 1 0 1.960865 8.706610 2.429090 42 1 0 0.483673 10.955168 -0.909705 43 1 0 -1.560766 11.556261 0.432852 44 1 0 -0.945942 11.045316 4.899812 45 1 0 -0.211070 10.061059 6.177040 46 1 0 -0.493679 6.482378 3.614217 47 1 0 -2.269513 6.501844 3.599626 48 1 0 -1.364708 7.426083 2.389544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903367 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649585 4.244084 4.789669 0.000000 5 N 5.471328 3.867424 5.515802 2.842812 0.000000 6 N 5.991648 5.176788 6.095443 3.092855 1.352332 7 N 7.660140 5.277520 5.430579 4.462324 2.190548 8 N 2.553210 5.243426 7.422026 2.765263 4.374353 9 N 9.348976 12.643187 13.128464 8.981792 10.103814 10 C 7.267302 5.816282 5.999680 4.047434 2.083674 11 C 6.607572 3.972876 5.090395 3.777959 1.344267 12 C 4.096390 3.021114 5.802243 2.419221 1.447535 13 C 4.035576 2.884141 4.879366 1.404329 2.488508 14 C 2.848836 2.997883 5.891220 2.441212 3.846198 15 C 3.717741 3.809334 5.631866 2.953375 5.045467 16 C 1.733372 4.214881 7.179069 2.944603 4.279264 17 C 1.718069 6.317918 9.539663 4.986081 5.938752 18 C 2.539664 6.326337 8.791315 4.078906 5.341663 19 C 8.191771 11.531985 12.235160 7.952719 9.112561 20 C 3.986148 7.606797 9.483347 4.745815 6.033975 21 C 4.704414 8.679455 10.821097 6.055633 7.003124 22 C 6.078720 9.901814 11.612050 6.936541 7.901553 23 C 6.760751 10.171915 11.197731 6.738413 7.949483 24 C 6.292543 9.279714 9.911139 5.592456 7.110392 25 C 4.975523 7.966987 8.982795 4.463946 6.104054 26 C 5.264981 2.373995 3.622695 2.358612 2.976943 27 C 6.429326 3.622536 2.346878 2.646025 3.597221 28 C 7.599620 4.074954 1.344734 4.030299 4.596835 29 C 7.843143 3.614801 2.351431 4.943917 5.070046 30 C 6.923258 2.342293 3.608099 4.795640 4.648455 31 C 5.599407 1.354713 4.065252 3.684863 3.639257 32 H 8.067302 6.891119 6.626716 4.774061 3.125253 33 H 6.766885 3.347174 4.892546 4.257402 2.133256 34 H 4.128517 4.781988 5.735684 0.974172 3.236066 35 H 2.848599 2.275302 6.230489 3.357360 4.115256 36 H 2.454011 7.228624 10.618508 6.048646 6.864028 37 H 4.432424 8.683301 11.343828 6.556853 7.249590 38 H 6.777508 10.756120 12.651132 7.953411 8.739321 39 H 7.115038 9.725062 9.756086 5.781433 7.442424 40 H 4.914908 7.361420 7.990873 3.628433 5.628260 41 H 6.571788 4.511271 2.587184 2.247396 3.718466 42 H 8.877326 4.500973 2.596279 5.987312 6.031953 43 H 7.362419 2.555053 4.506449 5.765061 5.382061 44 H 4.131492 2.333049 6.145333 3.360446 2.075468 45 H 3.541338 3.867507 6.737418 2.709969 2.045604 46 H 4.208559 4.652423 5.517230 2.615170 5.169208 47 H 3.467415 4.385063 6.609639 3.938029 5.954658 48 H 4.613147 3.475251 4.914442 3.347501 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471076 6.430059 0.000000 9 N 9.126626 11.223780 7.624445 0.000000 10 C 1.320036 1.359442 5.757194 9.913649 0.000000 11 C 2.203451 1.321397 5.648785 11.281596 2.088133 12 C 2.437899 3.601952 3.345339 9.962390 3.474722 13 C 3.300944 4.375590 2.955873 9.968023 4.273120 14 C 4.630123 5.868080 2.474426 10.036910 5.726406 15 C 5.748111 6.878263 3.182447 10.375487 6.760769 16 C 4.755438 6.435864 1.302892 8.885142 6.014323 17 C 6.081162 8.070230 2.305129 7.760295 7.399283 18 C 5.278185 7.382646 1.379639 6.862141 6.585005 19 C 8.204166 10.357434 6.482195 1.159830 9.076375 20 C 5.642541 7.870158 2.463315 5.387536 6.872781 21 C 6.527340 8.778770 3.726327 4.831195 7.719670 22 C 7.234779 9.490169 4.871040 3.508660 8.321092 23 C 7.159121 9.373862 5.079614 2.595309 8.150736 24 C 6.359717 8.525763 4.247543 3.509391 7.348972 25 C 5.550386 7.734916 2.868458 4.832155 6.669593 26 C 3.994952 4.276680 4.420961 11.309308 4.591426 27 C 4.335497 4.331792 5.188048 11.483571 4.666963 28 C 5.397743 4.862276 6.539124 12.798225 5.478734 29 C 6.091554 5.321047 7.209251 13.882921 6.156710 30 C 5.855055 5.272375 6.682162 13.748316 6.099408 31 C 4.875218 4.768938 5.351401 12.526744 5.365550 32 H 2.099246 2.151316 6.390762 9.632690 1.080819 33 H 3.231603 2.148637 6.123365 12.218356 3.147733 34 H 3.263579 5.011554 1.927938 8.129929 4.385371 35 H 5.106355 6.101961 3.316545 10.930949 6.141947 36 H 6.952728 8.968075 3.347873 7.718483 8.260000 37 H 6.892620 9.098744 4.065753 5.634855 8.110371 38 H 8.053201 10.292518 5.827910 3.491085 9.109563 39 H 6.621088 8.673653 4.887686 3.492362 7.488004 40 H 5.162778 7.232196 2.525345 5.645728 6.252431 41 H 4.127780 4.409813 4.938398 10.682802 4.473094 42 H 7.027718 6.027994 8.283980 14.885497 6.964635 43 H 6.654020 5.950363 7.440822 14.657832 6.873069 44 H 3.262283 3.969340 4.037286 10.875550 4.124865 45 H 2.521351 4.195804 2.736941 9.113785 3.755213 46 H 5.644399 6.908390 3.002432 9.651957 6.641782 47 H 6.655785 7.875214 3.486588 10.576248 7.731734 48 H 6.075153 6.861187 4.184988 11.331894 6.939180 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345452 1.553561 0.000000 14 C 4.760683 2.549378 1.563860 0.000000 15 C 5.838836 3.921350 2.560203 1.535514 0.000000 16 C 5.442694 2.967957 2.521246 1.506466 2.487531 17 C 7.220317 4.774721 4.810341 3.917149 4.684107 18 C 6.667101 4.355016 4.256431 3.668952 4.359842 19 C 10.327601 8.891830 8.889471 8.909642 9.277415 20 C 7.370533 5.318442 5.261460 4.931489 5.495299 21 C 8.339256 6.338357 6.492138 6.137623 6.787277 22 C 9.209764 7.409972 7.554244 7.334116 7.902712 23 C 9.212868 7.603442 7.588083 7.528292 7.942794 24 C 8.345518 6.779615 6.570047 6.589324 6.879462 25 C 7.381589 5.594363 5.322426 5.229919 5.568363 26 C 3.218258 2.512376 1.526219 2.538084 3.003632 27 C 3.604304 3.567580 2.533092 3.629270 3.682439 28 C 4.236465 4.702371 3.806422 4.779021 4.685255 29 C 4.540018 5.064188 4.350954 5.133802 5.126508 30 C 4.234087 4.383329 3.849062 4.427637 4.659267 31 C 3.577142 3.107888 2.563009 3.125078 3.625364 32 H 3.131745 4.461319 5.201033 6.635850 7.615260 33 H 1.080481 2.855222 3.537821 4.813278 5.837733 34 H 4.371091 2.654322 1.924553 2.489225 3.077222 35 H 4.873970 2.750370 2.166518 1.092136 2.154568 36 H 8.144398 5.732753 5.869368 4.953831 5.684021 37 H 8.577711 6.487588 6.781260 6.303495 7.067205 38 H 10.037567 8.262327 8.510653 8.263549 8.883161 39 H 8.598802 7.242879 6.914802 7.064621 7.216587 40 H 6.848886 5.128746 4.619399 4.608396 4.789664 41 H 3.909983 3.807475 2.725249 3.871181 3.833237 42 H 5.363542 6.108752 5.433805 6.185485 6.094430 43 H 4.889642 5.066412 4.698339 5.102187 5.372335 44 H 2.734621 1.090390 2.190283 2.808461 4.227283 45 H 3.309235 1.090326 2.180528 2.761524 4.198278 46 H 6.021908 4.220151 2.781448 2.169406 1.092020 47 H 6.795413 4.715573 3.510936 2.171637 1.092362 48 H 5.800455 4.242460 2.824762 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613746 5.702315 0.000000 20 C 3.596563 2.537526 1.474691 4.227706 0.000000 21 C 4.716962 3.034813 2.503557 3.719629 1.400220 22 C 5.972935 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202779 4.266844 1.435479 2.792227 24 C 5.538425 4.939310 3.764781 2.453883 2.420967 25 C 4.155793 3.756611 2.486834 3.720233 1.399825 26 C 3.866635 6.243161 5.748858 10.259909 6.750089 27 C 4.882331 7.241224 6.555603 10.499983 7.365002 28 C 6.138016 8.535042 7.909634 11.835971 8.746547 29 C 6.585710 8.991335 8.551655 12.881146 9.539875 30 C 5.874078 8.213813 7.955396 12.695046 9.080206 31 C 4.527637 6.847972 6.598201 11.452095 7.747499 32 H 6.810093 8.017867 7.115231 8.890673 7.194246 33 H 5.698032 7.609709 7.193103 11.233223 8.048771 34 H 2.454472 4.196850 3.177049 7.072823 3.773557 35 H 2.120030 4.267154 4.329062 9.790259 5.699080 36 H 3.489786 1.079773 2.208711 6.611325 2.939979 37 H 4.822903 2.753579 2.729188 4.584796 2.161084 38 H 6.859614 5.077236 4.648685 2.675222 3.403700 39 H 6.179883 5.875675 4.633388 2.675751 3.403951 40 H 3.778456 4.022948 2.686422 4.593757 2.150866 41 H 4.904321 7.144036 6.284343 9.742308 6.906707 42 H 7.650924 10.059156 9.629518 13.899874 10.611806 43 H 6.517581 8.772658 8.654724 13.586569 9.854595 44 H 3.356923 5.096211 4.951639 9.788401 6.059776 45 H 2.578856 3.930241 3.508497 8.030234 4.423013 46 H 2.771846 4.806173 4.202771 8.590957 5.103253 47 H 2.697495 4.501155 4.416755 9.468403 5.611676 48 H 3.440342 5.716544 5.412658 10.250087 6.538713 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006322 9.043046 8.998966 7.905687 6.703358 27 C 8.679782 9.582252 9.339090 8.133333 7.057953 28 C 10.062982 10.965590 10.699704 9.473836 8.422830 29 C 10.818807 11.821096 11.682114 10.511741 9.379251 30 C 10.293931 11.396727 11.420312 10.344043 9.121980 31 C 8.937359 10.064559 10.148261 9.122582 7.868148 32 H 7.952059 8.385321 8.109622 7.361029 6.873120 33 H 9.046273 10.004242 10.065972 9.180713 8.133526 34 H 5.092808 5.979293 5.819170 4.709991 3.527832 35 H 6.793356 8.061481 8.385842 7.534760 6.162475 36 H 2.942573 4.261895 5.272328 5.281338 4.281181 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240190 9.027738 8.652631 7.394129 6.420576 42 H 11.896829 12.887984 12.721020 11.531015 10.420436 43 H 11.021284 12.176249 12.283218 11.253316 9.998524 44 H 6.997147 8.149481 8.469847 7.717778 6.493594 45 H 5.341414 6.429025 6.724735 6.024232 4.851307 46 H 6.461980 7.449112 7.319528 6.159813 4.928339 47 H 6.817001 7.974511 8.117403 7.144869 5.828543 48 H 7.844301 8.946462 8.938410 7.825009 6.542898 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561928 5.495502 6.274117 7.041946 7.094942 33 H 3.048134 3.539560 3.914415 3.897666 3.446138 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758251 4.039958 4.998501 5.055463 4.099254 36 H 7.296791 8.316402 9.605174 10.031076 9.209061 37 H 8.304781 9.118925 10.487707 11.129122 10.479924 38 H 10.014370 10.598378 11.982581 12.807940 12.337849 39 H 8.132891 8.176140 9.463651 10.594388 10.568292 40 H 5.898894 6.138707 7.481886 8.487245 8.321005 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908118 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751990 3.992006 4.927433 4.986590 4.058081 45 H 3.461332 4.469249 5.690131 6.121477 5.430692 46 H 3.332365 3.678451 4.770898 5.476433 5.248621 47 H 4.010331 4.743115 5.667004 5.990331 5.425995 48 H 2.668837 3.205878 3.956877 4.271322 3.876155 31 32 33 34 35 31 C 0.000000 32 H 6.402698 0.000000 33 H 2.984574 4.162574 0.000000 34 H 4.434894 5.021164 4.936248 0.000000 35 H 2.823617 7.125725 4.719642 3.491901 0.000000 36 H 7.845587 8.831623 8.538826 5.237014 5.212244 37 H 9.101237 8.409870 9.218435 5.623278 6.806160 38 H 10.991067 9.131654 10.836256 7.000014 8.928302 39 H 9.423248 7.409018 9.460362 4.996426 8.072321 40 H 7.125149 6.520562 7.560780 2.753152 5.623824 41 H 3.366997 5.156414 4.121478 3.169295 4.522484 42 H 3.386794 7.800801 4.659696 6.930343 6.062786 43 H 2.135572 7.887681 3.963415 6.556608 4.571931 44 H 2.820930 5.160792 2.697736 3.633230 2.563468 45 H 4.113566 4.604311 3.797373 2.539285 3.069945 46 H 4.259110 7.388515 6.178315 2.649079 3.061377 47 H 4.433048 8.585714 6.758485 3.890605 2.512759 48 H 3.077180 7.833868 5.640291 3.743944 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336564 0.000000 38 H 4.726916 2.457519 0.000000 39 H 6.291725 4.957230 4.303252 0.000000 40 H 4.747348 4.297982 4.956500 2.472230 0.000000 41 H 8.219773 8.790852 10.066175 7.334435 5.456615 42 H 11.095008 12.212196 13.879326 11.572919 9.508738 43 H 9.718834 11.123553 13.085588 11.529984 9.239103 44 H 5.986362 7.000477 8.945750 8.242426 6.075849 45 H 4.835815 5.446936 7.241102 6.598849 4.560824 46 H 5.817045 6.899462 8.476098 6.381080 4.040944 47 H 5.393127 7.007461 8.908400 7.555903 5.157709 48 H 6.714357 8.125948 9.936997 8.086122 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474767 5.983512 4.537929 0.000000 45 H 4.538608 7.176632 6.087118 1.772036 0.000000 46 H 3.518028 6.436376 6.083095 4.762110 4.410768 47 H 4.911949 6.909862 6.006489 4.907694 4.852654 48 H 3.563811 5.172620 4.574435 4.424439 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729769 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 3126.4898468794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473912298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000002 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3675 3585. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3043 2473. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000256 0.000001855 0.000001178 2 9 0.000000489 0.000001873 0.000001249 3 9 -0.000001475 -0.000000410 -0.000000674 4 8 -0.000000542 -0.000000323 -0.000000268 5 7 0.000001199 -0.000000363 0.000000002 6 7 0.000001868 -0.000001411 -0.000000323 7 7 0.000001935 -0.000001154 -0.000000181 8 7 -0.000000365 0.000000431 -0.000000037 9 7 -0.000000125 -0.000003116 -0.000001947 10 6 0.000002106 -0.000001803 -0.000000694 11 6 0.000001866 -0.000000334 0.000000068 12 6 0.000000918 0.000000164 0.000000460 13 6 -0.000000045 0.000000428 0.000000294 14 6 -0.000000551 0.000001299 0.000000720 15 6 -0.000001600 0.000001341 0.000000448 16 6 -0.000000318 0.000001049 0.000000371 17 6 0.000000128 0.000001131 0.000000859 18 6 -0.000000031 0.000000303 0.000000455 19 6 -0.000000061 -0.000002614 -0.000001521 20 6 -0.000000032 -0.000000349 -0.000000209 21 6 0.000000452 -0.000000418 -0.000000246 22 6 0.000000450 -0.000001116 -0.000000475 23 6 -0.000000154 -0.000001706 -0.000001059 24 6 -0.000000577 -0.000001749 -0.000001371 25 6 -0.000000675 -0.000000968 -0.000000808 26 6 -0.000000323 0.000000494 0.000000399 27 6 -0.000000784 -0.000000008 -0.000000209 28 6 -0.000001064 0.000000110 -0.000000256 29 6 -0.000000756 0.000000764 0.000000311 30 6 -0.000000274 0.000001414 0.000000754 31 6 -0.000000187 0.000001365 0.000000748 32 1 0.000002218 -0.000002347 -0.000000880 33 1 0.000001638 -0.000000012 0.000000464 34 1 -0.000000406 -0.000000320 -0.000000408 35 1 -0.000000193 0.000001708 0.000001076 36 1 0.000000401 0.000001427 0.000001005 37 1 0.000000911 0.000000134 0.000000272 38 1 0.000000868 -0.000001138 -0.000000539 39 1 -0.000000976 -0.000002255 -0.000001640 40 1 -0.000000975 -0.000000974 -0.000000795 41 1 -0.000001050 -0.000000572 -0.000000601 42 1 -0.000000960 0.000000859 0.000000317 43 1 -0.000000061 0.000001940 0.000001180 44 1 0.000001464 0.000000835 0.000000870 45 1 0.000001213 0.000000304 0.000000418 46 1 -0.000002009 0.000000789 0.000000026 47 1 -0.000001971 0.000001909 0.000000677 48 1 -0.000001843 0.000001530 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000378 RMS 0.000000102 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= 8.05D-11 DEPred=-3.24D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00054 0.00168 0.00253 0.00321 0.00457 Eigenvalues --- 0.00608 0.00872 0.01095 0.01336 0.01561 Eigenvalues --- 0.01700 0.01763 0.01898 0.02005 0.02069 Eigenvalues --- 0.02117 0.02127 0.02156 0.02183 0.02197 Eigenvalues --- 0.02212 0.02217 0.02241 0.02257 0.02259 Eigenvalues --- 0.02348 0.02387 0.02443 0.02586 0.02630 Eigenvalues --- 0.02839 0.03379 0.03757 0.04307 0.04540 Eigenvalues --- 0.04669 0.05157 0.05445 0.05497 0.05730 Eigenvalues --- 0.05964 0.05976 0.06194 0.06656 0.06993 Eigenvalues --- 0.07867 0.08266 0.08501 0.08921 0.11962 Eigenvalues --- 0.12637 0.13415 0.14413 0.14919 0.15336 Eigenvalues --- 0.15486 0.15739 0.15810 0.15916 0.15992 Eigenvalues --- 0.16023 0.16087 0.16161 0.16759 0.18489 Eigenvalues --- 0.18635 0.19642 0.20569 0.21076 0.21549 Eigenvalues --- 0.21996 0.22203 0.22744 0.23040 0.23215 Eigenvalues --- 0.23408 0.23849 0.24389 0.24691 0.24825 Eigenvalues --- 0.25233 0.25543 0.26586 0.27263 0.28118 Eigenvalues --- 0.28819 0.29132 0.30109 0.30271 0.31435 Eigenvalues --- 0.32376 0.33250 0.34202 0.34304 0.34478 Eigenvalues --- 0.34674 0.34872 0.35015 0.35173 0.35298 Eigenvalues --- 0.35435 0.35499 0.35559 0.35618 0.35784 Eigenvalues --- 0.35895 0.36010 0.36122 0.36966 0.37323 Eigenvalues --- 0.37624 0.39230 0.39994 0.40502 0.41867 Eigenvalues --- 0.42186 0.43277 0.43908 0.44362 0.45175 Eigenvalues --- 0.45779 0.46288 0.47007 0.47622 0.48304 Eigenvalues --- 0.48830 0.49406 0.49805 0.50500 0.51713 Eigenvalues --- 0.52610 0.54014 0.54345 0.56259 0.60045 Eigenvalues --- 0.64556 0.64929 1.28224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-8.72365371D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.05226 0.58782 -0.09755 -0.02790 -0.51463 Iteration 1 RMS(Cart)= 0.00005869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 -0.00001 0.00000 2.54117 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 -0.00001 -0.00001 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63592 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13768 0.00000 0.00000 -0.00001 -0.00001 3.13768 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D72 -0.02649 0.00000 0.00000 -0.00001 -0.00001 -0.02649 D73 2.83207 0.00000 -0.00001 -0.00004 -0.00005 2.83202 D74 -0.30736 0.00000 -0.00001 -0.00004 -0.00004 -0.30741 D75 -0.32077 0.00000 -0.00001 -0.00004 -0.00004 -0.32081 D76 2.82299 0.00000 -0.00001 -0.00003 -0.00004 2.82295 D77 3.13245 0.00000 0.00000 0.00001 0.00001 3.13246 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02776 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11167 D81 -3.13609 0.00000 0.00000 -0.00001 -0.00001 -3.13610 D82 -0.00092 0.00000 0.00000 -0.00001 0.00000 -0.00093 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13919 0.00000 0.00000 -0.00001 -0.00001 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11593 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 -0.00001 -0.00001 3.13808 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00001 -3.13144 D93 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D94 0.00301 0.00000 0.00000 0.00001 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 -0.00001 -3.13517 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00001 0.00001 -3.10954 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 -0.00001 -0.00001 3.13830 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00000 -0.00001 -0.00001 3.10856 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 0.00001 0.00001 0.00269 D112 -3.13693 0.00000 0.00000 0.00000 0.00001 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 -0.00001 -0.00001 3.13179 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 -0.00001 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.236171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992882 7.927217 6.676588 2 9 0 -2.008213 10.811971 2.835841 3 9 0 2.410626 9.471263 -0.001284 4 8 0 1.072981 8.393541 4.469754 5 7 0 1.117584 11.168630 5.085041 6 7 0 2.150519 10.905390 5.917237 7 7 0 2.702058 12.547911 4.464137 8 7 0 -0.511189 7.358202 6.486001 9 7 0 3.789598 4.282830 11.979397 10 6 0 3.071556 11.757039 5.506288 11 6 0 1.466654 12.143158 4.227426 12 6 0 -0.104957 10.395863 5.144866 13 6 0 -0.064640 9.168923 4.192740 14 6 0 -1.365116 8.318972 4.371643 15 6 0 -1.373238 7.103692 3.433117 16 6 0 -1.499127 7.858942 5.799878 17 6 0 -2.209205 7.235579 8.040131 18 6 0 -0.890813 7.007264 7.765113 19 6 0 2.997883 4.745170 11.269022 20 6 0 0.109851 6.429475 8.681378 21 6 0 -0.108332 6.399073 10.064160 22 6 0 0.832855 5.844416 10.916457 23 6 0 2.017644 5.317022 10.389977 24 6 0 2.251508 5.349765 9.010940 25 6 0 1.300885 5.903248 8.167539 26 6 0 0.061707 9.652646 2.750730 27 6 0 1.187188 9.326303 1.996219 28 6 0 1.312083 9.800913 0.700740 29 6 0 0.351353 10.601404 0.105476 30 6 0 -0.777142 10.933173 0.846844 31 6 0 -0.900394 10.457891 2.141136 32 1 0 4.041928 11.814022 5.978836 33 1 0 0.798808 12.522224 3.467340 34 1 0 0.906341 7.948020 5.319903 35 1 0 -2.219937 8.956305 4.135318 36 1 0 -2.757695 7.021891 8.945341 37 1 0 -1.011574 6.826251 10.485610 38 1 0 0.658268 5.826340 11.986018 39 1 0 3.170383 4.941407 8.606060 40 1 0 1.475835 5.924985 7.098408 41 1 0 1.960863 8.706617 2.429057 42 1 0 0.483658 10.955273 -0.909665 43 1 0 -1.560771 11.556338 0.432926 44 1 0 -0.945926 11.045254 4.899885 45 1 0 -0.210983 10.060971 6.177057 46 1 0 -0.493662 6.482354 3.614200 47 1 0 -2.269496 6.501812 3.599605 48 1 0 -1.364691 7.426060 2.389529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903337 0.000000 3 F 8.727884 5.419679 0.000000 4 O 4.649604 4.244083 4.789672 0.000000 5 N 5.471354 3.867391 5.515769 2.842831 0.000000 6 N 5.991719 5.176754 6.095348 3.092843 1.352331 7 N 7.660163 5.277451 5.430531 4.462366 2.190547 8 N 2.553214 5.243402 7.422054 2.765280 4.374352 9 N 9.348978 12.643137 13.128523 8.981798 10.103764 10 C 7.267362 5.816227 5.999579 4.047446 2.083670 11 C 6.607572 3.972816 5.090392 3.778006 1.344268 12 C 4.096401 3.021114 5.802233 2.419216 1.447534 13 C 4.035584 2.884140 4.879364 1.404327 2.488511 14 C 2.848836 2.997884 5.891222 2.441210 3.846205 15 C 3.717734 3.809366 5.631885 2.953357 5.045470 16 C 1.733375 4.214862 7.179083 2.944616 4.279276 17 C 1.718070 6.317881 9.539679 4.986102 5.938769 18 C 2.539665 6.326303 8.791343 4.078926 5.341668 19 C 8.191772 11.531939 12.235220 7.952728 9.112518 20 C 3.986147 7.606759 9.483389 4.745835 6.033968 21 C 4.704412 8.679390 10.821121 6.055640 7.003083 22 C 6.078718 9.901749 11.612082 6.936546 7.901503 23 C 6.760751 10.171872 11.197788 6.738427 7.949451 24 C 6.292542 9.279696 9.911218 5.592483 7.110391 25 C 4.975522 7.966975 8.982868 4.463979 6.104068 26 C 5.264977 2.373995 3.622693 2.358615 2.976926 27 C 6.429330 3.622536 2.346877 2.646028 3.597199 28 C 7.599620 4.074956 1.344732 4.030302 4.596800 29 C 7.843131 3.614801 2.351430 4.943919 5.070002 30 C 6.923236 2.342293 3.608097 4.795641 4.648413 31 C 5.599388 1.354714 4.065250 3.684863 3.639225 32 H 8.067382 6.891061 6.626575 4.774061 3.125250 33 H 6.766851 3.347107 4.892614 4.257467 2.133257 34 H 4.128556 4.781988 5.735693 0.974172 3.236065 35 H 2.848600 2.275294 6.230471 3.357359 4.115264 36 H 2.454011 7.228584 10.618525 6.048668 6.864048 37 H 4.432421 8.683215 11.343830 6.556850 7.249532 38 H 6.777509 10.756039 12.651151 7.953410 8.739252 39 H 7.115038 9.725061 9.756188 5.781466 7.442437 40 H 4.914906 7.361434 7.990967 3.628482 5.628304 41 H 6.571802 4.511270 2.587185 2.247398 3.718451 42 H 8.877313 4.500975 2.596275 5.987314 6.031905 43 H 7.362390 2.555052 4.506447 5.765060 5.382014 44 H 4.131447 2.333057 6.145352 3.360444 2.075471 45 H 3.541384 3.867526 6.737394 2.709939 2.045605 46 H 4.208557 4.652451 5.517263 2.615144 5.169204 47 H 3.467404 4.385097 6.609658 3.938014 5.954664 48 H 4.613138 3.475300 4.914454 3.347477 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261321 0.000000 8 N 4.471099 6.430083 0.000000 9 N 9.126591 11.223789 7.624441 0.000000 10 C 1.320036 1.359443 5.757227 9.913654 0.000000 11 C 2.203452 1.321393 5.648790 11.281573 2.088130 12 C 2.437898 3.601949 3.345303 9.962306 3.474717 13 C 3.300930 4.375595 2.955868 9.968003 4.273111 14 C 4.630131 5.868082 2.474425 10.036904 5.726412 15 C 5.748097 6.878267 3.182452 10.375502 6.760760 16 C 4.755474 6.435883 1.302892 8.885137 6.014358 17 C 6.081232 8.070261 2.305128 7.760295 7.399351 18 C 5.278232 7.382678 1.379638 6.862141 6.585061 19 C 8.204141 10.357448 6.482192 1.159830 9.076389 20 C 5.642572 7.870192 2.463313 5.387537 6.872833 21 C 6.527348 8.778768 3.726318 4.831198 7.719695 22 C 7.234770 9.490164 4.871032 3.508664 8.321107 23 C 7.159114 9.373887 5.079611 2.595309 8.150765 24 C 6.359730 8.525827 4.247544 3.509389 7.349029 25 C 5.550420 7.734987 2.868462 4.832154 6.669663 26 C 3.994905 4.276654 4.420964 11.309305 4.591379 27 C 4.335425 4.331767 5.188068 11.483597 4.666895 28 C 5.397655 4.862220 6.539144 12.798259 5.478637 29 C 6.091467 5.320961 7.209260 13.882936 6.156604 30 C 5.854985 5.272287 6.682158 13.748306 6.099315 31 C 4.875168 4.768876 5.351392 12.526723 5.365484 32 H 2.099246 2.151315 6.390807 9.632718 1.080819 33 H 3.231604 2.148632 6.123359 12.218328 3.147729 34 H 3.263560 5.011580 1.927968 8.129923 4.385376 35 H 5.106373 6.101949 3.316543 10.930941 6.141951 36 H 6.952808 8.968110 3.347872 7.718484 8.260078 37 H 6.892622 9.098714 4.065739 5.634860 8.110380 38 H 8.053177 10.292487 5.827900 3.491088 9.109558 39 H 6.621101 8.673739 4.887691 3.492357 7.488070 40 H 5.162829 7.232299 2.525355 5.645727 6.252522 41 H 4.127708 4.409814 4.938427 10.682845 4.473037 42 H 7.027624 6.027896 8.283991 14.885518 6.964517 43 H 6.653952 5.950260 7.440812 14.657809 6.872972 44 H 3.262290 3.969338 4.037215 10.875434 4.124867 45 H 2.521357 4.195804 2.736883 9.113656 3.755215 46 H 5.644370 6.908400 3.002441 9.651981 6.641767 47 H 6.655783 7.875219 3.486592 10.576267 7.731732 48 H 6.075126 6.861180 4.184991 11.331909 6.939153 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345466 1.553561 0.000000 14 C 4.760685 2.549383 1.563861 0.000000 15 C 5.838847 3.921354 2.560202 1.535514 0.000000 16 C 5.442698 2.967948 2.521248 1.506466 2.487531 17 C 7.220318 4.774706 4.810343 3.917146 4.684102 18 C 6.667105 4.354982 4.256428 3.668948 4.359842 19 C 10.327582 8.891750 8.889454 8.909638 9.277431 20 C 7.370535 5.318392 5.261454 4.931485 5.495304 21 C 8.339218 6.338280 6.492114 6.137611 6.787282 22 C 9.209723 7.409887 7.554218 7.334105 7.902721 23 C 9.212859 7.603371 7.588069 7.528288 7.942807 24 C 8.345549 6.779569 6.570050 6.589327 6.879473 25 C 7.381629 5.594330 5.322435 5.229924 5.568370 26 C 3.218254 2.512376 1.526219 2.538084 3.003645 27 C 3.604312 3.567573 2.533091 3.629272 3.682453 28 C 4.236451 4.702364 3.806421 4.779025 4.685279 29 C 4.539975 5.064180 4.350952 5.133804 5.126539 30 C 4.234031 4.383324 3.849060 4.427638 4.659299 31 C 3.577100 3.107887 2.563007 3.125077 3.625390 32 H 3.131741 4.461315 5.201018 6.635855 7.615242 33 H 1.080480 2.855222 3.537849 4.813280 5.837760 34 H 4.371115 2.654298 1.924553 2.489242 3.077228 35 H 4.873958 2.750392 2.166520 1.092136 2.154567 36 H 8.144398 5.732741 5.869370 4.953828 5.684015 37 H 8.577644 6.487498 6.781224 6.303475 7.067208 38 H 10.037501 8.262228 8.510619 8.263534 8.883172 39 H 8.598857 7.242845 6.914814 7.064629 7.216599 40 H 6.848964 5.128741 4.619426 4.608408 4.789668 41 H 3.910011 3.807464 2.725246 3.871182 3.833241 42 H 5.363493 6.108744 5.433803 6.185488 6.094464 43 H 4.889570 5.066407 4.698336 5.102187 5.372371 44 H 2.734618 1.090391 2.190283 2.808447 4.227283 45 H 3.309234 1.090326 2.180523 2.761540 4.198279 46 H 6.021925 4.220140 2.781442 2.169405 1.092019 47 H 6.795422 4.715580 3.510937 2.171639 1.092363 48 H 5.800465 4.242469 2.824761 2.173952 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431363 0.000000 18 C 2.226556 1.365987 0.000000 19 C 7.734999 6.613746 5.702315 0.000000 20 C 3.596558 2.537522 1.474690 4.227707 0.000000 21 C 4.716951 3.034815 2.503555 3.719631 1.400219 22 C 5.972926 4.411657 3.775475 2.453566 2.420869 23 C 6.316490 5.202777 4.266843 1.435479 2.792228 24 C 5.538425 4.939304 3.764779 2.453884 2.420967 25 C 4.155794 3.756603 2.486832 3.720234 1.399824 26 C 3.866636 6.243157 5.748859 10.259909 6.750091 27 C 4.882342 7.241236 6.555622 10.500012 7.365027 28 C 6.138026 8.535050 7.909652 11.836006 8.746573 29 C 6.585711 8.991328 8.551658 12.881162 9.539886 30 C 5.874071 8.213793 7.955384 12.695038 9.080198 31 C 4.527627 6.847950 6.598185 11.452076 7.747484 32 H 6.810137 8.017963 7.115310 8.890712 7.194325 33 H 5.698020 7.609676 7.193084 11.233197 8.048754 34 H 2.454504 4.196885 3.177080 7.072821 3.773578 35 H 2.120031 4.267152 4.329058 9.790252 5.699074 36 H 3.489783 1.079773 2.208710 6.611325 2.939975 37 H 4.822887 2.753586 2.729185 4.584798 2.161082 38 H 6.859603 5.077241 4.648684 2.675221 3.403700 39 H 6.179886 5.875667 4.633386 2.675748 3.403950 40 H 3.778461 4.022937 2.686419 4.593758 2.150865 41 H 4.904337 7.144059 6.284374 9.742353 6.906747 42 H 7.650926 10.059149 9.629523 13.899896 10.611818 43 H 6.517569 8.772628 8.654704 13.586549 9.854576 44 H 3.356873 5.096140 4.951559 9.788288 6.059684 45 H 2.578858 3.930239 3.508450 8.030110 4.422932 46 H 2.771848 4.806173 4.202777 8.590983 5.103265 47 H 2.697493 4.501147 4.416753 9.468423 5.611679 48 H 3.440340 5.716537 5.412657 10.250103 6.538717 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789115 2.426572 1.399110 0.000000 25 C 2.414313 2.789098 2.407621 1.386129 0.000000 26 C 8.006304 9.043029 8.998967 7.905709 6.703384 27 C 8.679788 9.582262 9.339121 8.133384 7.058004 28 C 10.062988 10.965601 10.699739 9.473894 8.422886 29 C 10.818793 11.821087 11.682131 10.511783 9.379293 30 C 10.293896 11.396695 11.420306 10.344062 9.122002 31 C 8.937319 10.064520 10.148245 9.122590 7.868160 32 H 7.952119 8.385371 8.109679 7.361105 6.873208 33 H 9.046209 10.004180 10.065952 9.180740 8.133559 34 H 5.092816 5.979295 5.819175 4.710005 3.527858 35 H 6.793341 8.061467 8.385836 7.534762 6.162479 36 H 2.942581 4.261900 5.272325 5.281327 4.281169 37 H 1.084411 2.133436 3.385717 3.873288 3.401890 38 H 2.146913 1.083867 2.157464 3.408317 3.872939 39 H 3.873089 3.408430 2.156909 1.083981 2.147664 40 H 3.395590 3.872650 3.390812 2.142504 1.083569 41 H 8.240214 9.027766 8.652678 7.394195 6.420641 42 H 11.896816 12.887977 12.721042 11.531063 10.420482 43 H 11.021236 12.176204 12.283200 11.253326 9.998537 44 H 6.997020 8.149351 8.469740 7.717703 6.493531 45 H 5.341311 6.428907 6.724621 6.024136 4.851229 46 H 6.461996 7.449132 7.319550 6.159830 4.928352 47 H 6.817012 7.974527 8.117417 7.144875 5.828543 48 H 7.844304 8.946469 8.938423 7.825022 6.542908 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825138 2.428871 1.384965 0.000000 30 C 2.442991 2.785981 2.380802 1.390394 0.000000 31 C 1.394871 2.378969 2.720554 2.394030 1.384297 32 H 5.561867 5.495409 6.273990 7.041814 7.094834 33 H 3.048168 3.539626 3.914468 3.897679 3.446114 34 H 3.196843 3.609074 4.993446 5.876964 5.635026 35 H 2.758237 4.039944 4.998485 5.055443 4.099235 36 H 7.296787 8.316413 9.605181 10.031067 9.209038 37 H 8.304745 9.118913 10.487691 11.129085 10.479865 38 H 10.014341 10.598376 11.982579 12.807916 12.337802 39 H 8.132928 8.176208 9.463729 10.594452 10.568332 40 H 5.898941 6.138779 7.481964 8.487311 8.321052 41 H 2.145981 1.081633 2.146038 3.402906 3.867508 42 H 3.908116 3.404799 2.147612 1.083162 2.162274 43 H 3.410088 3.868879 3.377355 2.162253 1.083391 44 H 2.752008 3.992024 4.927455 4.986612 4.058103 45 H 3.461330 4.469231 5.690115 6.121469 5.430695 46 H 3.332381 3.678473 4.770933 5.476474 5.248658 47 H 4.010343 4.743128 5.667027 5.990362 5.426028 48 H 2.668850 3.205885 3.956899 4.271359 3.876201 31 32 33 34 35 31 C 0.000000 32 H 6.402623 0.000000 33 H 2.984556 4.162569 0.000000 34 H 4.434897 5.021162 4.936283 0.000000 35 H 2.823599 7.125731 4.719618 3.491919 0.000000 36 H 7.845564 8.831735 8.538786 5.237049 5.212242 37 H 9.101176 8.409920 9.218335 5.623281 6.806135 38 H 10.991014 9.131688 10.836165 7.000011 8.928283 39 H 9.423273 7.409097 9.460422 4.996442 8.072328 40 H 7.125184 6.520662 7.560858 2.753193 5.623836 41 H 3.366995 5.156329 4.121560 3.169302 4.522472 42 H 3.386794 7.800652 4.659703 6.930350 6.062767 43 H 2.135571 7.887570 3.963360 6.556611 4.571912 44 H 2.820951 5.160797 2.697726 3.633204 2.563469 45 H 4.113574 4.604316 3.797368 2.539230 3.069997 46 H 4.259137 7.388488 6.178355 2.649077 3.061376 47 H 4.433072 8.585708 6.758501 3.890615 2.512763 48 H 3.077218 7.833828 5.640327 3.743945 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.336587 0.000000 38 H 4.726929 2.457523 0.000000 39 H 6.291711 4.957227 4.303248 0.000000 40 H 4.747330 4.297979 4.956499 2.472232 0.000000 41 H 8.219796 8.790859 10.066194 7.334515 5.456700 42 H 11.094999 12.212159 13.879304 11.572990 9.508809 43 H 9.718799 11.123480 13.085524 11.530015 9.239143 44 H 5.986290 7.000329 8.945601 8.242371 6.075820 45 H 4.835819 5.446833 7.240975 6.598759 4.560770 46 H 5.817045 6.899476 8.476121 6.381097 4.040950 47 H 5.393117 7.007474 8.908422 7.555908 5.157699 48 H 6.714349 8.125945 9.937005 8.086140 5.700470 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950490 2.518634 0.000000 44 H 4.474778 5.983534 4.537948 0.000000 45 H 4.538578 7.176624 6.087125 1.772039 0.000000 46 H 3.518040 6.436421 6.083136 4.762099 4.410742 47 H 4.911953 6.909898 6.006528 4.907691 4.852664 48 H 3.563804 5.172660 4.574488 4.424457 4.755961 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774568 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319509 0.0729770 0.0655436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4911809257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4487252177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000059 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3660 3553. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3655 3515. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002025 0.000001333 0.000000812 2 9 0.000001076 0.000001306 0.000000622 3 9 0.000000092 -0.000000777 -0.000001501 4 8 0.000001250 -0.000001156 -0.000000685 5 7 0.000000162 -0.000000757 -0.000001641 6 7 0.000002081 0.000000318 -0.000000699 7 7 0.000004552 -0.000001660 0.000000905 8 7 -0.000000443 0.000000107 -0.000000762 9 7 0.000000585 -0.000003154 -0.000001244 10 6 0.000004135 -0.000001909 -0.000000696 11 6 -0.000001017 -0.000000916 0.000000975 12 6 -0.000001328 -0.000000340 0.000000856 13 6 -0.000001131 0.000000749 0.000000731 14 6 -0.000000741 0.000001721 0.000000867 15 6 -0.000001449 0.000001622 0.000000422 16 6 -0.000000955 0.000002235 -0.000000942 17 6 -0.000001232 0.000001255 0.000001589 18 6 -0.000000014 0.000000377 0.000001518 19 6 -0.000001537 -0.000002691 -0.000002863 20 6 0.000000473 -0.000000585 -0.000000179 21 6 -0.000000079 -0.000000150 0.000000750 22 6 0.000000827 -0.000001263 0.000000288 23 6 -0.000000087 -0.000001314 -0.000000407 24 6 0.000000367 -0.000001786 -0.000001734 25 6 -0.000000514 -0.000001118 -0.000001330 26 6 0.000000326 -0.000000045 0.000001734 27 6 -0.000000428 -0.000000274 -0.000000313 28 6 -0.000002911 0.000000559 0.000000481 29 6 -0.000000240 0.000000476 -0.000000217 30 6 -0.000000443 0.000001674 0.000000539 31 6 -0.000001383 0.000002352 0.000001379 32 1 0.000002192 -0.000002069 -0.000000479 33 1 0.000001199 -0.000000222 -0.000000131 34 1 -0.000001242 -0.000000233 -0.000000788 35 1 -0.000000095 0.000001625 0.000001347 36 1 0.000000663 0.000001326 0.000001059 37 1 0.000000968 -0.000000082 0.000000308 38 1 0.000000459 -0.000001153 -0.000000668 39 1 -0.000000877 -0.000002277 -0.000001983 40 1 -0.000000811 -0.000001085 -0.000000764 41 1 -0.000000869 -0.000000828 -0.000000617 42 1 -0.000001239 0.000000943 0.000000397 43 1 -0.000000086 0.000001969 0.000001040 44 1 0.000002451 0.000000727 0.000001061 45 1 0.000000975 0.000000929 0.000000111 46 1 -0.000002016 0.000000621 0.000000048 47 1 -0.000001782 0.000002205 0.000000639 48 1 -0.000001907 0.000001417 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004552 RMS 0.000001307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003363 RMS 0.000000497 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= 1.85D-10 DEPred=-5.24D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00169 0.00281 0.00337 0.00392 0.00444 Eigenvalues --- 0.00762 0.00866 0.00978 0.01219 0.01514 Eigenvalues --- 0.01688 0.01800 0.01907 0.01967 0.02074 Eigenvalues --- 0.02088 0.02127 0.02155 0.02191 0.02192 Eigenvalues --- 0.02205 0.02216 0.02239 0.02254 0.02271 Eigenvalues --- 0.02307 0.02353 0.02407 0.02586 0.02604 Eigenvalues --- 0.02669 0.03187 0.03767 0.04480 0.04676 Eigenvalues --- 0.04940 0.05005 0.05349 0.05460 0.05616 Eigenvalues --- 0.05776 0.05860 0.05920 0.06545 0.07234 Eigenvalues --- 0.07880 0.08254 0.08477 0.08736 0.12355 Eigenvalues --- 0.13113 0.13651 0.14506 0.14849 0.15263 Eigenvalues --- 0.15623 0.15687 0.15857 0.15942 0.15960 Eigenvalues --- 0.16001 0.16062 0.16144 0.16974 0.17923 Eigenvalues --- 0.18885 0.20137 0.20386 0.20595 0.21350 Eigenvalues --- 0.22014 0.22294 0.22631 0.22780 0.23137 Eigenvalues --- 0.23492 0.23694 0.24345 0.24837 0.24986 Eigenvalues --- 0.25170 0.25528 0.25673 0.26646 0.27748 Eigenvalues --- 0.28861 0.29508 0.29871 0.30278 0.31742 Eigenvalues --- 0.32671 0.32774 0.34177 0.34323 0.34483 Eigenvalues --- 0.34552 0.34910 0.34967 0.35087 0.35260 Eigenvalues --- 0.35470 0.35537 0.35567 0.35598 0.35637 Eigenvalues --- 0.35845 0.36098 0.36182 0.36931 0.37371 Eigenvalues --- 0.37449 0.39317 0.40392 0.40773 0.41702 Eigenvalues --- 0.42395 0.43282 0.43849 0.44530 0.45388 Eigenvalues --- 0.46296 0.46512 0.47064 0.47324 0.48186 Eigenvalues --- 0.48573 0.49487 0.50147 0.50853 0.51511 Eigenvalues --- 0.52827 0.54110 0.54346 0.55673 0.59809 Eigenvalues --- 0.63831 0.67013 1.27993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-1.21909565D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.13149 0.28809 0.52517 0.04885 0.00639 Iteration 1 RMS(Cart)= 0.00005169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00001 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49707 0.00000 0.00001 0.00000 0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63592 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00904 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 -0.00001 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00001 0.00000 0.00001 1.91367 A22 1.92943 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86953 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91510 0.00000 -0.00001 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98475 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09835 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08799 0.00000 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0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13808 0.00000 0.00001 0.00001 0.00002 3.13810 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00001 0.00001 0.00617 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14150 0.00000 -0.00001 -0.00001 -0.00002 3.14148 D94 0.00301 0.00000 -0.00001 -0.00001 -0.00001 0.00300 D95 -0.00409 0.00000 0.00000 0.00000 -0.00001 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13517 0.00000 0.00001 0.00000 0.00001 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10954 0.00000 -0.00001 -0.00001 -0.00001 -3.10956 D102 0.02705 0.00000 0.00000 0.00000 -0.00001 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13830 0.00000 0.00001 0.00000 0.00001 3.13831 D105 -0.02230 0.00000 0.00000 0.00001 0.00000 -0.02230 D106 3.10856 0.00000 0.00001 0.00001 0.00002 3.10857 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 -0.00001 0.00000 -0.00001 0.00268 D112 -3.13693 0.00000 -0.00001 0.00000 -0.00001 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13179 0.00000 0.00001 0.00000 0.00001 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00873 0.00000 0.00001 0.00000 0.00001 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.069409D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992860 7.927268 6.676621 2 9 0 -2.008218 10.811963 2.835794 3 9 0 2.410642 9.471192 -0.001272 4 8 0 1.072979 8.393591 4.469789 5 7 0 1.117551 11.168676 5.085047 6 7 0 2.150452 10.905459 5.917295 7 7 0 2.702058 12.547932 4.464169 8 7 0 -0.511183 7.358213 6.486003 9 7 0 3.789585 4.282715 11.979358 10 6 0 3.071512 11.757090 5.506358 11 6 0 1.466659 12.143177 4.227419 12 6 0 -0.104996 10.395914 5.144849 13 6 0 -0.064648 9.168955 4.192750 14 6 0 -1.365117 8.318996 4.371654 15 6 0 -1.373234 7.103714 3.433131 16 6 0 -1.499121 7.858969 5.799890 17 6 0 -2.209180 7.235619 8.040157 18 6 0 -0.890794 7.007284 7.765124 19 6 0 2.997880 4.745081 11.268985 20 6 0 0.109873 6.429479 8.681378 21 6 0 -0.108306 6.399060 10.064161 22 6 0 0.832877 5.844377 10.916447 23 6 0 2.017656 5.316976 10.389954 24 6 0 2.251519 5.349740 9.010915 25 6 0 1.300900 5.903247 8.167526 26 6 0 0.061712 9.652649 2.750731 27 6 0 1.187196 9.326287 1.996232 28 6 0 1.312092 9.800859 0.700738 29 6 0 0.351361 10.601326 0.105445 30 6 0 -0.777136 10.933117 0.846801 31 6 0 -0.900391 10.457876 2.141108 32 1 0 4.041859 11.814091 5.978954 33 1 0 0.798846 12.522215 3.467290 34 1 0 0.906313 7.948046 5.319920 35 1 0 -2.219941 8.956324 4.135331 36 1 0 -2.757662 7.021942 8.945374 37 1 0 -1.011542 6.826240 10.485620 38 1 0 0.658287 5.826283 11.986007 39 1 0 3.170388 4.941376 8.606026 40 1 0 1.475847 5.924995 7.098395 41 1 0 1.960870 8.706611 2.429088 42 1 0 0.483665 10.955162 -0.909707 43 1 0 -1.560767 11.556265 0.432859 44 1 0 -0.945948 11.045307 4.899821 45 1 0 -0.211063 10.061055 6.177045 46 1 0 -0.493664 6.482371 3.614225 47 1 0 -2.269498 6.501842 3.599611 48 1 0 -1.364674 7.426080 2.389541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903359 0.000000 3 F 8.727874 5.419680 0.000000 4 O 4.649583 4.244083 4.789671 0.000000 5 N 5.471317 3.867404 5.515812 2.842820 0.000000 6 N 5.991650 5.176768 6.095429 3.092847 1.352333 7 N 7.660129 5.277489 5.430600 4.462340 2.190548 8 N 2.553210 5.243427 7.422027 2.765266 4.374366 9 N 9.348976 12.643193 13.128490 8.981807 10.103847 10 C 7.267301 5.816255 5.999672 4.047436 2.083674 11 C 6.607555 3.972847 5.090426 3.777979 1.344267 12 C 4.096377 3.021106 5.802250 2.419221 1.447534 13 C 4.035570 2.884140 4.879368 1.404328 2.488508 14 C 2.848836 2.997887 5.891214 2.441211 3.846198 15 C 3.717749 3.809347 5.631854 2.953371 5.045468 16 C 1.733372 4.214880 7.179066 2.944604 4.279267 17 C 1.718070 6.317912 9.539660 4.986080 5.938749 18 C 2.539665 6.326335 8.791316 4.078908 5.341671 19 C 8.191771 11.531990 12.235182 7.952732 9.112590 20 C 3.986148 7.606795 9.483352 4.745819 6.033987 21 C 4.704413 8.679439 10.821092 6.055624 7.003109 22 C 6.078719 9.901802 11.612051 6.936537 7.901545 23 C 6.760751 10.171916 11.197747 6.738422 7.949504 24 C 6.292543 9.279729 9.911166 5.592478 7.110439 25 C 4.975524 7.967002 8.982818 4.463969 6.104100 26 C 5.264975 2.373995 3.622695 2.358612 2.976939 27 C 6.429321 3.622536 2.346878 2.646025 3.597225 28 C 7.599614 4.074954 1.344734 4.030300 4.596839 29 C 7.843134 3.614801 2.351431 4.943917 5.070046 30 C 6.923248 2.342293 3.608099 4.795640 4.648447 31 C 5.599400 1.354713 4.065252 3.684863 3.639244 32 H 8.067305 6.891091 6.626699 4.774060 3.125253 33 H 6.766859 3.347142 4.892601 4.257428 2.133256 34 H 4.128514 4.781987 5.735684 0.974172 3.236085 35 H 2.848599 2.275306 6.230479 3.357359 4.115254 36 H 2.454012 7.228616 10.618506 6.048644 6.864022 37 H 4.432421 8.683270 11.343809 6.556832 7.249550 38 H 6.777507 10.756098 12.651125 7.953400 8.739298 39 H 7.115039 9.725087 9.756127 5.781467 7.442492 40 H 4.914909 7.361449 7.990909 3.628476 5.628333 41 H 6.571785 4.511271 2.587185 2.247397 3.718477 42 H 8.877316 4.500974 2.596278 5.987313 6.031954 43 H 7.362409 2.555053 4.506449 5.765061 5.382050 44 H 4.131468 2.333040 6.145344 3.360446 2.075465 45 H 3.541330 3.867504 6.737423 2.709968 2.045604 46 H 4.208560 4.652440 5.517233 2.615171 5.169215 47 H 3.467432 4.385068 6.609622 3.938029 5.954658 48 H 4.613159 3.475269 4.914416 3.347486 5.237768 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471095 6.430079 0.000000 9 N 9.126669 11.223840 7.624450 0.000000 10 C 1.320036 1.359442 5.757215 9.913710 0.000000 11 C 2.203452 1.321396 5.648800 11.281640 2.088133 12 C 2.437900 3.601951 3.345342 9.962403 3.474721 13 C 3.300935 4.375593 2.955874 9.968035 4.273115 14 C 4.630121 5.868081 2.474425 10.036915 5.726405 15 C 5.748104 6.878266 3.182441 10.375487 6.760765 16 C 4.755446 6.435870 1.302892 8.885146 6.014332 17 C 6.081173 8.070230 2.305128 7.760292 7.399294 18 C 5.278203 7.382660 1.379640 6.862141 6.585025 19 C 8.204206 10.357487 6.482199 1.159830 9.076430 20 C 5.642564 7.870181 2.463317 5.387536 6.872809 21 C 6.527336 8.778763 3.726325 4.831195 7.719670 22 C 7.234783 9.490173 4.871040 3.508659 8.321102 23 C 7.159152 9.373903 5.079618 2.595309 8.150779 24 C 6.359774 8.525835 4.247549 3.509392 7.349044 25 C 5.550442 7.734982 2.868465 4.832156 6.669660 26 C 3.994934 4.276677 4.420961 11.309322 4.591410 27 C 4.335480 4.331803 5.188049 11.483590 4.666951 28 C 5.397726 4.862286 6.539124 12.798247 5.478720 29 C 6.091537 5.321045 7.209250 13.882939 6.156692 30 C 5.855036 5.272359 6.682161 13.748331 6.099384 31 C 4.875198 4.768918 5.351402 12.526756 5.365526 32 H 2.099246 2.151317 6.390785 9.632762 1.080819 33 H 3.231604 2.148638 6.123375 12.218395 3.147733 34 H 3.263592 5.011583 1.927939 8.129945 4.385392 35 H 5.106355 6.101955 3.316545 10.930955 6.141944 36 H 6.952737 8.968071 3.347873 7.718475 8.260008 37 H 6.892592 9.098706 4.065746 5.634855 8.110343 38 H 8.053189 10.292503 5.827908 3.491084 9.109555 39 H 6.621165 8.673754 4.887695 3.492364 7.488103 40 H 5.162859 7.232291 2.525357 5.645729 6.252525 41 H 4.127767 4.409837 4.938399 10.682823 4.473091 42 H 7.027702 6.027995 8.283978 14.885517 6.964619 43 H 6.654001 5.950339 7.440821 14.657844 6.873043 44 H 3.262285 3.969335 4.037283 10.875557 4.124864 45 H 2.521357 4.195804 2.736948 9.113793 3.755217 46 H 5.644395 6.908406 3.002418 9.651950 6.641785 47 H 6.655784 7.875216 3.486589 10.576255 7.731733 48 H 6.075133 6.861178 4.184980 11.331889 6.939160 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345459 1.553560 0.000000 14 C 4.760685 2.549377 1.563859 0.000000 15 C 5.838841 3.921350 2.560202 1.535514 0.000000 16 C 5.442697 2.967955 2.521245 1.506466 2.487531 17 C 7.220310 4.774711 4.810337 3.917149 4.684111 18 C 6.667109 4.355013 4.256430 3.668952 4.359841 19 C 10.327639 8.891840 8.889480 8.909646 9.277414 20 C 7.370547 5.318442 5.261461 4.931490 5.495298 21 C 8.339241 6.338335 6.492125 6.137618 6.787278 22 C 9.209759 7.409956 7.554236 7.334114 7.902713 23 C 9.212896 7.603447 7.588088 7.528295 7.942793 24 C 8.345576 6.779640 6.570065 6.589331 6.879458 25 C 7.381643 5.594389 5.322445 5.229927 5.568358 26 C 3.218263 2.512376 1.526219 2.538082 3.003632 27 C 3.604326 3.567583 2.533093 3.629266 3.682432 28 C 4.236487 4.702376 3.806423 4.779016 4.685246 29 C 4.540029 5.064192 4.350955 5.133796 5.126500 30 C 4.234081 4.383329 3.849063 4.427634 4.659266 31 C 3.577130 3.107885 2.563009 3.125078 3.625369 32 H 3.131745 4.461318 5.201026 6.635849 7.615254 33 H 1.080481 2.855221 3.537834 4.813280 5.837743 34 H 4.371118 2.654328 1.924552 2.489219 3.077207 35 H 4.873964 2.750371 2.166517 1.092135 2.154568 36 H 8.144386 5.732741 5.869363 4.953831 5.684027 37 H 8.577667 6.487545 6.781234 6.303484 7.067207 38 H 10.037545 8.262299 8.510637 8.263543 8.883164 39 H 8.598885 7.242919 6.914831 7.064632 7.216581 40 H 6.848969 5.128794 4.619435 4.608409 4.789656 41 H 3.910016 3.807480 2.725250 3.871175 3.833226 42 H 5.363554 6.108758 5.433806 6.185479 6.094420 43 H 4.889627 5.066411 4.698339 5.102185 5.372336 44 H 2.734614 1.090390 2.190282 2.808457 4.227281 45 H 3.309233 1.090326 2.180529 2.761530 4.198282 46 H 6.021926 4.220153 2.781453 2.169406 1.092019 47 H 6.795415 4.715573 3.510935 2.171636 1.092362 48 H 5.800452 4.242455 2.824755 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735006 6.613743 5.702314 0.000000 20 C 3.596564 2.537525 1.474691 4.227706 0.000000 21 C 4.716959 3.034814 2.503556 3.719629 1.400219 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316498 5.202777 4.266844 1.435478 2.792227 24 C 5.538431 4.939307 3.764781 2.453884 2.420967 25 C 4.155799 3.756607 2.486834 3.720234 1.399825 26 C 3.866634 6.243157 5.748857 10.259920 6.750090 27 C 4.882329 7.241222 6.555604 10.499999 7.365005 28 C 6.138013 8.535038 7.909634 11.835988 8.746551 29 C 6.585705 8.991329 8.551653 12.881160 9.539877 30 C 5.874074 8.213807 7.955394 12.695057 9.080207 31 C 4.527635 6.847966 6.598199 11.452104 7.747499 32 H 6.810103 8.017883 7.115255 8.890738 7.194280 33 H 5.698029 7.609693 7.193103 11.233255 8.048779 34 H 2.454469 4.196849 3.177050 7.072836 3.773561 35 H 2.120030 4.267155 4.329064 9.790264 5.699081 36 H 3.489786 1.079773 2.208710 6.611319 2.939977 37 H 4.822896 2.753583 2.729185 4.584796 2.161083 38 H 6.859611 5.077237 4.648684 2.675222 3.403700 39 H 6.179891 5.875671 4.633388 2.675751 3.403951 40 H 3.778466 4.022943 2.686422 4.593757 2.150866 41 H 4.904319 7.144035 6.284345 9.742326 6.906711 42 H 7.650918 10.059149 9.629516 13.899890 10.611807 43 H 6.517577 8.772650 8.654721 13.586578 9.854595 44 H 3.356914 5.096193 4.951629 9.788405 6.059769 45 H 2.578860 3.930235 3.508497 8.030240 4.423012 46 H 2.771840 4.806168 4.202762 8.590949 5.103244 47 H 2.697500 4.501168 4.416764 9.468410 5.611684 48 H 3.440342 5.716548 5.412656 10.250081 6.538709 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399112 0.000000 25 C 2.414314 2.789100 2.407622 1.386129 0.000000 26 C 8.006310 9.043038 8.998973 7.905706 6.703377 27 C 8.679773 9.582248 9.339101 8.133357 7.057974 28 C 10.062974 10.965587 10.699716 9.473860 8.422851 29 C 10.818796 11.821090 11.682124 10.511762 9.379270 30 C 10.293917 11.396719 11.420319 10.344062 9.121998 31 C 8.937345 10.064549 10.148266 9.122600 7.868166 32 H 7.952065 8.385338 8.109675 7.361110 6.873193 33 H 9.046251 10.004230 10.065995 9.180765 8.133574 34 H 5.092801 5.979291 5.819180 4.710012 3.527855 35 H 6.793352 8.061479 8.385846 7.534768 6.162483 36 H 2.942576 4.261896 5.272323 5.281331 4.281174 37 H 1.084411 2.133436 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083982 2.147665 40 H 3.395591 3.872652 3.390812 2.142503 1.083568 41 H 8.240183 9.027736 8.652644 7.394155 6.420599 42 H 11.896817 12.887978 12.721030 11.531037 10.420455 43 H 11.021269 12.176239 12.283223 11.253334 9.998541 44 H 6.997117 8.149458 8.469846 7.717796 6.493612 45 H 5.341389 6.429006 6.724737 6.024253 4.851331 46 H 6.461974 7.449107 7.319521 6.159801 4.928326 47 H 6.817017 7.974527 8.117411 7.144869 5.828542 48 H 7.844298 8.946459 8.938405 7.825001 6.542890 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561908 5.495484 6.274097 7.041923 7.094915 33 H 3.048152 3.539603 3.914461 3.897699 3.446145 34 H 3.196835 3.609065 4.993437 5.876956 5.635020 35 H 2.758246 4.039951 4.998492 5.055453 4.099247 36 H 7.296786 8.316399 9.605170 10.031070 9.209054 37 H 8.304755 9.118903 10.487685 11.129097 10.479896 38 H 10.014354 10.598367 11.982571 12.807926 12.337833 39 H 8.132923 8.176177 9.463689 10.594423 10.568324 40 H 5.898929 6.138744 7.481921 8.487278 8.321037 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410091 3.868880 3.377355 2.162254 1.083392 44 H 2.751992 3.992013 4.927443 4.986599 4.058086 45 H 3.461333 4.469252 5.690135 6.121481 5.430694 46 H 3.332375 3.678457 4.770903 5.476440 5.248632 47 H 4.010326 4.743105 5.666988 5.990314 5.425984 48 H 2.668828 3.205857 3.956856 4.271306 3.876153 31 32 33 34 35 31 C 0.000000 32 H 6.402672 0.000000 33 H 2.984570 4.162575 0.000000 34 H 4.434893 5.021183 4.936275 0.000000 35 H 2.823614 7.125722 4.719633 3.491897 0.000000 36 H 7.845580 8.831637 8.538803 5.237012 5.212245 37 H 9.101209 8.409849 9.218383 5.623261 6.806149 38 H 10.991049 9.131653 10.836227 7.000007 8.928296 39 H 9.423278 7.409128 9.460441 4.996457 8.072334 40 H 7.125181 6.520661 7.560858 2.753194 5.623838 41 H 3.366997 5.156403 4.121528 3.169294 4.522477 42 H 3.386795 7.800778 4.659731 6.930342 6.062775 43 H 2.135572 7.887652 3.963408 6.556607 4.571925 44 H 2.820930 5.160792 2.697724 3.633233 2.563465 45 H 4.113566 4.604315 3.797367 2.539291 3.069954 46 H 4.259124 7.388514 6.178340 2.649063 3.061377 47 H 4.433044 8.585714 6.758486 3.890597 2.512754 48 H 3.077185 7.833845 5.640298 3.743922 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726918 2.457520 0.000000 39 H 6.291716 4.957230 4.303253 0.000000 40 H 4.747338 4.297981 4.956500 2.472231 0.000000 41 H 8.219771 8.790833 10.066167 7.334473 5.456654 42 H 11.095001 12.212171 13.879313 11.572954 9.508770 43 H 9.718825 11.123523 13.085569 11.530014 9.239133 44 H 5.986340 7.000426 8.945714 8.242460 6.075887 45 H 4.835806 5.446890 7.241071 6.598884 4.560871 46 H 5.817042 6.899457 8.476094 6.381067 4.040926 47 H 5.393144 7.007482 8.908420 7.555898 5.157698 48 H 6.714365 8.125946 9.936995 8.086112 5.700449 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474775 5.983522 4.537932 0.000000 45 H 4.538611 7.176637 6.087119 1.772035 0.000000 46 H 3.518029 6.436381 6.083107 4.762111 4.410770 47 H 4.911938 6.909841 6.006480 4.907688 4.852661 48 H 3.563785 5.172603 4.574438 4.424437 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729767 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 3126.4892844120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4468287847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000054 0.000010 -0.000009 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3606 3439. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2954 903. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000296 0.000001542 0.000001225 2 9 0.000000415 0.000001882 0.000001197 3 9 -0.000001554 -0.000000492 -0.000000590 4 8 -0.000000255 -0.000000589 -0.000000040 5 7 0.000002774 -0.000000636 0.000000144 6 7 0.000001200 -0.000000936 -0.000000823 7 7 0.000002190 -0.000001505 -0.000000613 8 7 -0.000000046 0.000000273 0.000000325 9 7 -0.000000172 -0.000003225 -0.000002078 10 6 0.000001827 -0.000001607 -0.000000002 11 6 0.000001345 -0.000000557 0.000000456 12 6 0.000000690 0.000000540 0.000000769 13 6 -0.000000054 0.000000456 -0.000000311 14 6 -0.000000749 0.000001142 0.000000782 15 6 -0.000001773 0.000001675 0.000000445 16 6 -0.000000305 0.000001096 0.000000800 17 6 0.000000068 0.000001341 0.000001072 18 6 -0.000000334 0.000000738 -0.000000315 19 6 0.000000004 -0.000002017 -0.000001437 20 6 -0.000000267 -0.000000407 -0.000000375 21 6 0.000000411 -0.000000252 0.000000349 22 6 0.000000404 -0.000001231 -0.000000860 23 6 -0.000000174 -0.000002035 -0.000001752 24 6 -0.000000556 -0.000001815 -0.000000651 25 6 -0.000000292 -0.000001099 -0.000000774 26 6 -0.000000491 0.000001075 -0.000000064 27 6 -0.000000956 -0.000000047 -0.000000302 28 6 -0.000000857 -0.000000201 0.000000182 29 6 -0.000000978 0.000001178 0.000000265 30 6 -0.000000314 0.000001248 0.000001011 31 6 0.000000117 0.000000931 0.000000662 32 1 0.000002294 -0.000002353 -0.000001112 33 1 0.000001784 0.000000116 0.000000466 34 1 -0.000000187 -0.000000262 -0.000000189 35 1 -0.000000340 0.000001793 0.000001068 36 1 0.000000390 0.000001399 0.000000931 37 1 0.000000951 0.000000003 0.000000250 38 1 0.000000800 -0.000001183 -0.000000482 39 1 -0.000001114 -0.000002186 -0.000001658 40 1 -0.000000941 -0.000000911 -0.000001045 41 1 -0.000001061 -0.000000487 -0.000000663 42 1 -0.000000955 0.000000943 0.000000295 43 1 0.000000029 0.000001882 0.000001143 44 1 0.000001183 0.000000866 0.000000767 45 1 0.000001252 0.000000042 0.000000406 46 1 -0.000001821 0.000000650 -0.000000002 47 1 -0.000001973 0.000001824 0.000000700 48 1 -0.000001906 0.000001401 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003225 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000559 RMS 0.000000134 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= -3.29D-10 DEPred=-2.07D-10 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00213 0.00303 0.00400 0.00486 0.00713 Eigenvalues --- 0.00819 0.00899 0.00987 0.01272 0.01441 Eigenvalues --- 0.01764 0.01782 0.01898 0.02014 0.02043 Eigenvalues --- 0.02106 0.02132 0.02159 0.02174 0.02196 Eigenvalues --- 0.02206 0.02219 0.02239 0.02255 0.02279 Eigenvalues --- 0.02357 0.02367 0.02466 0.02533 0.02650 Eigenvalues --- 0.02792 0.03301 0.03482 0.04394 0.04629 Eigenvalues --- 0.04801 0.05167 0.05360 0.05483 0.05640 Eigenvalues --- 0.05987 0.06037 0.06487 0.06743 0.07618 Eigenvalues --- 0.07792 0.08500 0.08591 0.08815 0.12443 Eigenvalues --- 0.13687 0.13815 0.14459 0.14906 0.15280 Eigenvalues --- 0.15644 0.15700 0.15851 0.15944 0.15963 Eigenvalues --- 0.16005 0.16094 0.16136 0.16922 0.18605 Eigenvalues --- 0.18912 0.20308 0.20419 0.21190 0.21590 Eigenvalues --- 0.21653 0.22035 0.22432 0.22698 0.23125 Eigenvalues --- 0.23472 0.23966 0.24451 0.24790 0.25058 Eigenvalues --- 0.25305 0.25462 0.26486 0.26764 0.28006 Eigenvalues --- 0.28608 0.28964 0.30170 0.30204 0.31607 Eigenvalues --- 0.32312 0.32733 0.34153 0.34399 0.34524 Eigenvalues --- 0.34692 0.34873 0.34914 0.35203 0.35322 Eigenvalues --- 0.35478 0.35556 0.35577 0.35612 0.35710 Eigenvalues --- 0.35845 0.36078 0.36439 0.37092 0.37635 Eigenvalues --- 0.38225 0.38944 0.39822 0.39907 0.41625 Eigenvalues --- 0.42350 0.43494 0.43604 0.44651 0.45139 Eigenvalues --- 0.45907 0.46258 0.47060 0.47542 0.48399 Eigenvalues --- 0.48663 0.49274 0.49766 0.51491 0.52061 Eigenvalues --- 0.53001 0.54070 0.54214 0.56756 0.60000 Eigenvalues --- 0.63771 0.67145 1.27857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-1.12611359D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.39756 0.12807 0.17800 0.25852 0.03784 Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.231157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.927258 6.676619 2 9 0 -2.008217 10.811961 2.835793 3 9 0 2.410652 9.471205 -0.001264 4 8 0 1.072974 8.393575 4.469783 5 7 0 1.117556 11.168660 5.085045 6 7 0 2.150456 10.905446 5.917293 7 7 0 2.702059 12.547922 4.464170 8 7 0 -0.511187 7.358210 6.486002 9 7 0 3.789601 4.282746 11.979355 10 6 0 3.071514 11.757080 5.506359 11 6 0 1.466661 12.143165 4.227420 12 6 0 -0.104993 10.395902 5.144849 13 6 0 -0.064652 9.168945 4.192746 14 6 0 -1.365125 8.318991 4.371653 15 6 0 -1.373251 7.103713 3.433125 16 6 0 -1.499126 7.858963 5.799888 17 6 0 -2.209184 7.235618 8.040157 18 6 0 -0.890797 7.007284 7.765124 19 6 0 2.997890 4.745104 11.268985 20 6 0 0.109871 6.429481 8.681378 21 6 0 -0.108308 6.399060 10.064161 22 6 0 0.832877 5.844381 10.916446 23 6 0 2.017660 5.316987 10.389953 24 6 0 2.251523 5.349752 9.010915 25 6 0 1.300900 5.903255 8.167526 26 6 0 0.061710 9.652643 2.750729 27 6 0 1.187196 9.326284 1.996232 28 6 0 1.312099 9.800867 0.700743 29 6 0 0.351372 10.601342 0.105453 30 6 0 -0.777128 10.933127 0.846806 31 6 0 -0.900389 10.457875 2.141109 32 1 0 4.041862 11.814081 5.978953 33 1 0 0.798848 12.522204 3.467292 34 1 0 0.906312 7.948039 5.319920 35 1 0 -2.219946 8.956324 4.135335 36 1 0 -2.757665 7.021943 8.945376 37 1 0 -1.011546 6.826235 10.485621 38 1 0 0.658288 5.826286 11.986006 39 1 0 3.170393 4.941393 8.606024 40 1 0 1.475847 5.925004 7.098394 41 1 0 1.960868 8.706606 2.429086 42 1 0 0.483682 10.955189 -0.909695 43 1 0 -1.560756 11.556279 0.432866 44 1 0 -0.945945 11.045296 4.899825 45 1 0 -0.211058 10.061039 6.177044 46 1 0 -0.493681 6.482366 3.614210 47 1 0 -2.269515 6.501842 3.599611 48 1 0 -1.364700 7.426081 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903364 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649583 4.244084 4.789669 0.000000 5 N 5.471321 3.867406 5.515795 2.842822 0.000000 6 N 5.991655 5.176770 6.095414 3.092855 1.352332 7 N 7.660132 5.277488 5.430581 4.462348 2.190548 8 N 2.553210 5.243426 7.422029 2.765264 4.374359 9 N 9.348975 12.643183 13.128475 8.981796 10.103819 10 C 7.267306 5.816257 5.999656 4.047446 2.083673 11 C 6.607557 3.972846 5.090409 3.777983 1.344267 12 C 4.096380 3.021110 5.802242 2.419222 1.447535 13 C 4.035572 2.884141 4.879366 1.404329 2.488509 14 C 2.848835 2.997887 5.891221 2.441212 3.846199 15 C 3.717745 3.809343 5.631871 2.953374 5.045469 16 C 1.733372 4.214882 7.179071 2.944603 4.279267 17 C 1.718069 6.317913 9.539664 4.986080 5.938747 18 C 2.539663 6.326334 8.791318 4.078906 5.341663 19 C 8.191770 11.531981 12.235171 7.952723 9.112565 20 C 3.986147 7.606792 9.483352 4.745816 6.033976 21 C 4.704413 8.679438 10.821091 6.055624 7.003101 22 C 6.078719 9.901799 11.612047 6.936534 7.901533 23 C 6.760750 10.171910 11.197740 6.738416 7.949485 24 C 6.292542 9.279722 9.911159 5.592469 7.110417 25 C 4.975522 7.966996 8.982814 4.463961 6.104080 26 C 5.264977 2.373995 3.622695 2.358612 2.976936 27 C 6.429324 3.622536 2.346878 2.646025 3.597217 28 C 7.599619 4.074954 1.344734 4.030299 4.596826 29 C 7.843141 3.614801 2.351431 4.943917 5.070032 30 C 6.923255 2.342293 3.608099 4.795640 4.648438 31 C 5.599404 1.354713 4.065252 3.684864 3.639242 32 H 8.067312 6.891093 6.626683 4.774072 3.125253 33 H 6.766860 3.347139 4.892585 4.257431 2.133256 34 H 4.128517 4.781989 5.735684 0.974172 3.236076 35 H 2.848597 2.275307 6.230489 3.357360 4.115252 36 H 2.454012 7.228617 10.618510 6.048645 6.864019 37 H 4.432423 8.683273 11.343812 6.556835 7.249549 38 H 6.777507 10.756096 12.651121 7.953399 8.739288 39 H 7.115037 9.725078 9.756117 5.781455 7.442465 40 H 4.914907 7.361441 7.990904 3.628463 5.628310 41 H 6.571788 4.511271 2.587184 2.247396 3.718468 42 H 8.877325 4.500973 2.596279 5.987312 6.031938 43 H 7.362417 2.555052 4.506449 5.765061 5.382042 44 H 4.131469 2.333044 6.145338 3.360446 2.075467 45 H 3.541334 3.867509 6.737415 2.709966 2.045605 46 H 4.208560 4.652434 5.517242 2.615172 5.169216 47 H 3.467423 4.385068 6.609643 3.938030 5.954659 48 H 4.613152 3.475262 4.914442 3.347495 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471091 6.430075 0.000000 9 N 9.126639 11.223809 7.624446 0.000000 10 C 1.320036 1.359443 5.757213 9.913677 0.000000 11 C 2.203451 1.321396 5.648794 11.281610 2.088133 12 C 2.437900 3.601952 3.345334 9.962380 3.474722 13 C 3.300940 4.375597 2.955872 9.968023 4.273120 14 C 4.630125 5.868083 2.474426 10.036912 5.726410 15 C 5.748111 6.878272 3.182449 10.375497 6.760773 16 C 4.755449 6.435871 1.302892 8.885143 6.014335 17 C 6.081172 8.070227 2.305129 7.760293 7.399292 18 C 5.278198 7.382655 1.379640 6.862141 6.585021 19 C 8.204179 10.357460 6.482196 1.159830 9.076403 20 C 5.642554 7.870172 2.463316 5.387536 6.872801 21 C 6.527330 8.778756 3.726325 4.831196 7.719664 22 C 7.234772 9.490161 4.871039 3.508660 8.321091 23 C 7.159134 9.373885 5.079615 2.595309 8.150761 24 C 6.359752 8.525815 4.247546 3.509391 7.349024 25 C 5.550424 7.734965 2.868462 4.832155 6.669644 26 C 3.994935 4.276677 4.420961 11.309310 4.591412 27 C 4.335475 4.331799 5.188050 11.483577 4.666949 28 C 5.397716 4.862272 6.539126 12.798232 5.478709 29 C 6.091525 5.321026 7.209253 13.882925 6.156678 30 C 5.855029 5.272346 6.682163 13.748318 6.099375 31 C 4.875197 4.768915 5.351402 12.526744 5.365525 32 H 2.099246 2.151316 6.390785 9.632729 1.080819 33 H 3.231603 2.148637 6.123368 12.218367 3.147733 34 H 3.263587 5.011580 1.927939 8.129932 4.385390 35 H 5.106356 6.101954 3.316544 10.930949 6.141945 36 H 6.952736 8.968068 3.347874 7.718480 8.260006 37 H 6.892593 9.098705 4.065748 5.634855 8.110343 38 H 8.053180 10.292493 5.827907 3.491086 9.109545 39 H 6.621138 8.673729 4.887691 3.492362 7.488077 40 H 5.162838 7.232273 2.525353 5.645728 6.252506 41 H 4.127764 4.409835 4.938400 10.682810 4.473090 42 H 7.027687 6.027970 8.283982 14.885503 6.964600 43 H 6.653993 5.950325 7.440823 14.657831 6.873033 44 H 3.262284 3.969334 4.037274 10.875534 4.124863 45 H 2.521357 4.195804 2.736936 9.113767 3.755216 46 H 5.644403 6.908412 3.002432 9.651968 6.641795 47 H 6.655789 7.875220 3.486594 10.576265 7.731740 48 H 6.075144 6.861188 4.184988 11.331901 6.939174 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345461 1.553561 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838842 3.921350 2.560203 1.535514 0.000000 16 C 5.442696 2.967953 2.521245 1.506466 2.487532 17 C 7.220306 4.774707 4.810337 3.917149 4.684114 18 C 6.667101 4.355005 4.256428 3.668952 4.359848 19 C 10.327614 8.891819 8.889471 8.909644 9.277425 20 C 7.370536 5.318430 5.261458 4.931490 5.495307 21 C 8.339233 6.338327 6.492124 6.137619 6.787286 22 C 9.209746 7.409945 7.554232 7.334114 7.902722 23 C 9.212878 7.603430 7.588081 7.528293 7.942803 24 C 8.345555 6.779621 6.570057 6.589330 6.879469 25 C 7.381625 5.594371 5.322437 5.229926 5.568369 26 C 3.218261 2.512375 1.526219 2.538085 3.003635 27 C 3.604320 3.567580 2.533092 3.629271 3.682442 28 C 4.236473 4.702371 3.806422 4.779023 4.685259 29 C 4.540011 5.064186 4.350954 5.133804 5.126513 30 C 4.234068 4.383327 3.849062 4.427640 4.659273 31 C 3.577125 3.107885 2.563009 3.125080 3.625370 32 H 3.131745 4.461319 5.201032 6.635855 7.615265 33 H 1.080481 2.855221 3.537833 4.813278 5.837742 34 H 4.371113 2.654321 1.924553 2.489225 3.077221 35 H 4.873962 2.750369 2.166518 1.092135 2.154567 36 H 8.144381 5.732737 5.869363 4.953831 5.684029 37 H 8.577665 6.487543 6.781237 6.303487 7.067214 38 H 10.037534 8.262289 8.510635 8.263544 8.883172 39 H 8.598860 7.242897 6.914820 7.064630 7.216593 40 H 6.848949 5.128774 4.619424 4.608407 4.789667 41 H 3.910011 3.807476 2.725249 3.871181 3.833238 42 H 5.363533 6.108751 5.433805 6.185487 6.094436 43 H 4.889615 5.066410 4.698339 5.102190 5.372342 44 H 2.734613 1.090390 2.190282 2.808454 4.227278 45 H 3.309233 1.090326 2.180529 2.761528 4.198281 46 H 6.021927 4.220153 2.781452 2.169407 1.092019 47 H 6.795416 4.715572 3.510936 2.171636 1.092362 48 H 5.800457 4.242458 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316496 5.202777 4.266844 1.435479 2.792227 24 C 5.538429 4.939308 3.764782 2.453884 2.420967 25 C 4.155796 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243158 5.748857 10.259911 6.750088 27 C 4.882332 7.241224 6.555604 10.499989 7.365004 28 C 6.138017 8.535042 7.909636 11.835978 8.746549 29 C 6.585710 8.991334 8.551655 12.881150 9.539876 30 C 5.874078 8.213810 7.955394 12.695047 9.080205 31 C 4.527637 6.847968 6.598198 11.452094 7.747497 32 H 6.810108 8.017884 7.115254 8.890712 7.194274 33 H 5.698027 7.609688 7.193095 11.233232 8.048768 34 H 2.454473 4.196850 3.177050 7.072826 3.773558 35 H 2.120029 4.267152 4.329061 9.790259 5.699078 36 H 3.489787 1.079773 2.208711 6.611322 2.939978 37 H 4.822898 2.753583 2.729187 4.584796 2.161083 38 H 6.859611 5.077237 4.648684 2.675222 3.403700 39 H 6.179888 5.875672 4.633388 2.675751 3.403951 40 H 3.778462 4.022944 2.686422 4.593757 2.150866 41 H 4.904321 7.144037 6.284345 9.742316 6.906710 42 H 7.650925 10.059154 9.629519 13.899879 10.611807 43 H 6.517582 8.772654 8.654722 13.586568 9.854593 44 H 3.356910 5.096186 4.951619 9.788384 6.059756 45 H 2.578858 3.930230 3.508485 8.030216 4.422996 46 H 2.771845 4.806178 4.202776 8.590968 5.103260 47 H 2.697498 4.501169 4.416767 9.468420 5.611690 48 H 3.440343 5.716550 5.412663 10.250094 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006309 9.043035 8.998966 7.905699 6.703371 27 C 8.679773 9.582245 9.339095 8.133350 7.057969 28 C 10.062973 10.965583 10.699710 9.473853 8.422847 29 C 10.818796 11.821087 11.682117 10.511756 9.379266 30 C 10.293917 11.396715 11.420312 10.344055 9.121993 31 C 8.937344 10.064546 10.148260 9.122593 7.868160 32 H 7.952062 8.385329 8.109658 7.361091 6.873179 33 H 9.046243 10.004218 10.065977 9.180746 8.133557 34 H 5.092800 5.979287 5.819172 4.710003 3.527846 35 H 6.793349 8.061476 8.385841 7.534765 6.162480 36 H 2.942577 4.261897 5.272325 5.281333 4.281176 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240184 9.027734 8.652638 7.394148 6.420594 42 H 11.896818 12.887975 12.721024 11.531031 10.420452 43 H 11.021268 12.176236 12.283217 11.253327 9.998536 44 H 6.997108 8.149445 8.469828 7.717777 6.493595 45 H 5.341379 6.428992 6.724717 6.024230 4.851310 46 H 6.461990 7.449123 7.319538 6.159820 4.928344 47 H 6.817021 7.974532 8.117419 7.144879 5.828551 48 H 7.844307 8.946469 8.938417 7.825015 6.542903 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561911 5.495482 6.274085 7.041907 7.094906 33 H 3.048149 3.539595 3.914447 3.897680 3.446130 34 H 3.196837 3.609066 4.993439 5.876958 5.635022 35 H 2.758251 4.039957 4.998501 5.055463 4.099256 36 H 7.296787 8.316401 9.605174 10.031074 9.209057 37 H 8.304758 9.118906 10.487688 11.129100 10.479899 38 H 10.014352 10.598364 11.982567 12.807923 12.337829 39 H 8.132913 8.176166 9.463679 10.594414 10.568314 40 H 5.898921 6.138737 7.481916 8.487273 8.321031 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992010 4.927439 4.986595 4.058084 45 H 3.461332 4.469247 5.690129 6.121476 5.430692 46 H 3.332373 3.678460 4.770909 5.476445 5.248632 47 H 4.010331 4.743116 5.667006 5.990333 5.425997 48 H 2.668836 3.205876 3.956878 4.271326 3.876162 31 32 33 34 35 31 C 0.000000 32 H 6.402671 0.000000 33 H 2.984564 4.162574 0.000000 34 H 4.434894 5.021183 4.936270 0.000000 35 H 2.823619 7.125724 4.719629 3.491901 0.000000 36 H 7.845581 8.831637 8.538797 5.237014 5.212242 37 H 9.101211 8.409851 9.218380 5.623263 6.806147 38 H 10.991046 9.131645 10.836216 7.000004 8.928293 39 H 9.423268 7.409103 9.460417 4.996445 8.072329 40 H 7.125173 6.520645 7.560838 2.753182 5.623834 41 H 3.366997 5.156403 4.121523 3.169296 4.522483 42 H 3.386794 7.800757 4.659708 6.930344 6.062787 43 H 2.135572 7.887641 3.963393 6.556609 4.571933 44 H 2.820932 5.160791 2.697723 3.633227 2.563460 45 H 4.113567 4.604316 3.797368 2.539280 3.069952 46 H 4.259120 7.388528 6.178337 2.649080 3.061377 47 H 4.433050 8.585723 6.758485 3.890608 2.512756 48 H 3.077187 7.833861 5.640299 3.743940 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291718 4.957230 4.303252 0.000000 40 H 4.747341 4.297982 4.956500 2.472231 0.000000 41 H 8.219774 8.790836 10.066165 7.334463 5.456647 42 H 11.095006 12.212174 13.879310 11.572945 9.508766 43 H 9.718828 11.123526 13.085566 11.530005 9.239128 44 H 5.986333 7.000421 8.945703 8.242438 6.075868 45 H 4.835801 5.446887 7.241059 6.598858 4.560846 46 H 5.817052 6.899472 8.476110 6.381085 4.040945 47 H 5.393143 7.007485 8.908425 7.555909 5.157709 48 H 6.714365 8.125953 9.937004 8.086128 5.700463 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474772 5.983517 4.537931 0.000000 45 H 4.538606 7.176631 6.087119 1.772036 0.000000 46 H 3.518035 6.436388 6.083107 4.762108 4.410770 47 H 4.911950 6.909865 6.006492 4.907685 4.852658 48 H 3.563806 5.172625 4.574444 4.424435 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729768 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 3126.4898382501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473826031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000021 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3669 3571. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2908 1512. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000001964 0.000001111 2 9 0.000000315 0.000001736 0.000001310 3 9 -0.000001573 -0.000000489 -0.000000655 4 8 -0.000000456 -0.000000196 -0.000000306 5 7 0.000001193 -0.000000506 0.000000147 6 7 0.000001698 -0.000001201 -0.000000316 7 7 0.000002105 -0.000001514 -0.000000267 8 7 -0.000000333 0.000000355 0.000000299 9 7 -0.000000308 -0.000003127 -0.000001983 10 6 0.000002100 -0.000001483 -0.000000626 11 6 0.000001834 -0.000000462 0.000000160 12 6 0.000001117 0.000000338 0.000000337 13 6 -0.000000041 0.000000471 0.000000480 14 6 -0.000000392 0.000001136 0.000000505 15 6 -0.000001712 0.000001339 0.000000428 16 6 -0.000000315 0.000001154 0.000000848 17 6 0.000000259 0.000001202 0.000000779 18 6 0.000000006 0.000000359 0.000000129 19 6 0.000000206 -0.000002548 -0.000001562 20 6 -0.000000012 -0.000000381 -0.000000242 21 6 0.000000526 -0.000000342 -0.000000142 22 6 0.000000349 -0.000001119 -0.000000625 23 6 -0.000000132 -0.000001750 -0.000001164 24 6 -0.000000654 -0.000001638 -0.000001265 25 6 -0.000000623 -0.000001100 -0.000000748 26 6 -0.000000183 0.000000493 0.000000295 27 6 -0.000000805 -0.000000031 -0.000000151 28 6 -0.000001091 0.000000228 -0.000000251 29 6 -0.000000679 0.000000663 0.000000239 30 6 -0.000000274 0.000001375 0.000000818 31 6 -0.000000111 0.000001393 0.000000707 32 1 0.000002254 -0.000002398 -0.000000909 33 1 0.000001705 0.000000018 0.000000381 34 1 -0.000000428 -0.000000374 -0.000000379 35 1 -0.000000341 0.000001823 0.000000973 36 1 0.000000425 0.000001315 0.000000967 37 1 0.000000835 0.000000089 0.000000263 38 1 0.000000838 -0.000001203 -0.000000511 39 1 -0.000000975 -0.000002250 -0.000001628 40 1 -0.000000961 -0.000000925 -0.000000825 41 1 -0.000001089 -0.000000503 -0.000000589 42 1 -0.000000969 0.000000817 0.000000304 43 1 -0.000000093 0.000001918 0.000001183 44 1 0.000001284 0.000000919 0.000000873 45 1 0.000001255 0.000000227 0.000000428 46 1 -0.000001953 0.000000837 0.000000039 47 1 -0.000001939 0.000001875 0.000000692 48 1 -0.000001829 0.000001495 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000371 RMS 0.000000081 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= 5.78D-11 DEPred=-2.23D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00089 0.00222 0.00327 0.00430 0.00509 Eigenvalues --- 0.00740 0.00875 0.01034 0.01209 0.01301 Eigenvalues --- 0.01594 0.01750 0.01864 0.01930 0.02033 Eigenvalues --- 0.02075 0.02120 0.02158 0.02172 0.02196 Eigenvalues --- 0.02199 0.02218 0.02225 0.02243 0.02260 Eigenvalues --- 0.02312 0.02369 0.02491 0.02644 0.02674 Eigenvalues --- 0.03138 0.03335 0.04002 0.04112 0.04496 Eigenvalues --- 0.04866 0.05133 0.05293 0.05484 0.05602 Eigenvalues --- 0.05901 0.06073 0.06388 0.06707 0.07622 Eigenvalues --- 0.07960 0.08395 0.08715 0.09056 0.12300 Eigenvalues --- 0.12901 0.13393 0.14462 0.14681 0.15171 Eigenvalues --- 0.15534 0.15624 0.15650 0.15841 0.15983 Eigenvalues --- 0.16001 0.16044 0.16268 0.16466 0.17336 Eigenvalues --- 0.18480 0.20123 0.20539 0.20785 0.21407 Eigenvalues --- 0.22115 0.22491 0.22783 0.23165 0.23194 Eigenvalues --- 0.23576 0.24046 0.24298 0.24749 0.25057 Eigenvalues --- 0.25258 0.25462 0.26411 0.27224 0.27892 Eigenvalues --- 0.28550 0.29536 0.30018 0.30171 0.31659 Eigenvalues --- 0.31997 0.33053 0.33225 0.34234 0.34479 Eigenvalues --- 0.34678 0.34848 0.34915 0.35137 0.35302 Eigenvalues --- 0.35451 0.35537 0.35552 0.35597 0.35654 Eigenvalues --- 0.35856 0.36068 0.36175 0.36923 0.37384 Eigenvalues --- 0.38184 0.38676 0.39351 0.40565 0.41760 Eigenvalues --- 0.42448 0.43029 0.43656 0.44146 0.45319 Eigenvalues --- 0.45710 0.46200 0.46998 0.47483 0.48117 Eigenvalues --- 0.48696 0.49120 0.49918 0.50467 0.52349 Eigenvalues --- 0.53903 0.54009 0.54952 0.56879 0.60122 Eigenvalues --- 0.64204 0.67565 1.28025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-4.03512790D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.45755 0.29426 0.02906 0.19056 0.02857 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.156607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.927266 6.676621 2 9 0 -2.008220 10.811958 2.835789 3 9 0 2.410649 9.471197 -0.001267 4 8 0 1.072976 8.393584 4.469787 5 7 0 1.117554 11.168668 5.085046 6 7 0 2.150452 10.905454 5.917297 7 7 0 2.702061 12.547926 4.464172 8 7 0 -0.511185 7.358215 6.486005 9 7 0 3.789594 4.282727 11.979351 10 6 0 3.071512 11.757086 5.506363 11 6 0 1.466662 12.143170 4.227420 12 6 0 -0.104996 10.395910 5.144847 13 6 0 -0.064651 9.168951 4.192748 14 6 0 -1.365122 8.318995 4.371655 15 6 0 -1.373242 7.103714 3.433131 16 6 0 -1.499123 7.858968 5.799891 17 6 0 -2.209182 7.235623 8.040160 18 6 0 -0.890796 7.007287 7.765126 19 6 0 2.997887 4.745091 11.268981 20 6 0 0.109871 6.429481 8.681379 21 6 0 -0.108308 6.399057 10.064161 22 6 0 0.832876 5.844374 10.916445 23 6 0 2.017658 5.316979 10.389951 24 6 0 2.251521 5.349747 9.010913 25 6 0 1.300900 5.903254 8.167525 26 6 0 0.061710 9.652646 2.750729 27 6 0 1.187197 9.326286 1.996232 28 6 0 1.312096 9.800862 0.700741 29 6 0 0.351368 10.601331 0.105448 30 6 0 -0.777133 10.933118 0.846800 31 6 0 -0.900392 10.457872 2.141106 32 1 0 4.041859 11.814086 5.978960 33 1 0 0.798852 12.522208 3.467288 34 1 0 0.906315 7.948048 5.319923 35 1 0 -2.219945 8.956325 4.135333 36 1 0 -2.757663 7.021947 8.945377 37 1 0 -1.011545 6.826232 10.485622 38 1 0 0.658287 5.826275 11.986005 39 1 0 3.170391 4.941388 8.606022 40 1 0 1.475847 5.925007 7.098394 41 1 0 1.960870 8.706611 2.429088 42 1 0 0.483675 10.955173 -0.909702 43 1 0 -1.560763 11.556265 0.432858 44 1 0 -0.945947 11.045304 4.899819 45 1 0 -0.211063 10.061050 6.177043 46 1 0 -0.493670 6.482371 3.614219 47 1 0 -2.269504 6.501840 3.599616 48 1 0 -1.364691 7.426078 2.389541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727878 5.419680 0.000000 4 O 4.649583 4.244084 4.789670 0.000000 5 N 5.471318 3.867410 5.515802 2.842819 0.000000 6 N 5.991649 5.176774 6.095424 3.092851 1.352332 7 N 7.660130 5.277496 5.430591 4.462343 2.190548 8 N 2.553210 5.243427 7.422028 2.765265 4.374361 9 N 9.348975 12.643189 13.128477 8.981799 10.103832 10 C 7.267301 5.816263 5.999668 4.047441 2.083674 11 C 6.607556 3.972854 5.090416 3.777979 1.344267 12 C 4.096378 3.021110 5.802245 2.419222 1.447535 13 C 4.035571 2.884141 4.879366 1.404329 2.488508 14 C 2.848836 2.997886 5.891218 2.441212 3.846199 15 C 3.717747 3.809342 5.631864 2.953373 5.045468 16 C 1.733372 4.214881 7.179069 2.944603 4.279266 17 C 1.718069 6.317913 9.539663 4.986081 5.938747 18 C 2.539663 6.326335 8.791316 4.078907 5.341665 19 C 8.191770 11.531986 12.235171 7.952725 9.112577 20 C 3.986147 7.606794 9.483351 4.745817 6.033981 21 C 4.704414 8.679442 10.821092 6.055625 7.003107 22 C 6.078719 9.901804 11.612047 6.936536 7.901542 23 C 6.760750 10.171914 11.197740 6.738417 7.949495 24 C 6.292542 9.279724 9.911158 5.592472 7.110425 25 C 4.975522 7.966997 8.982812 4.463963 6.104087 26 C 5.264976 2.373995 3.622695 2.358612 2.976939 27 C 6.429323 3.622536 2.346878 2.646025 3.597220 28 C 7.599617 4.074954 1.344734 4.030299 4.596833 29 C 7.843139 3.614801 2.351431 4.943917 5.070041 30 C 6.923252 2.342293 3.608099 4.795640 4.648446 31 C 5.599402 1.354713 4.065252 3.684864 3.639247 32 H 8.067305 6.891099 6.626695 4.774065 3.125253 33 H 6.766861 3.347149 4.892589 4.257427 2.133256 34 H 4.128516 4.781989 5.735684 0.974172 3.236076 35 H 2.848598 2.275306 6.230486 3.357360 4.115254 36 H 2.454012 7.228617 10.618508 6.048645 6.864019 37 H 4.432423 8.683277 11.343812 6.556836 7.249554 38 H 6.777508 10.756102 12.651123 7.953401 8.739298 39 H 7.115037 9.725080 9.756115 5.781457 7.442474 40 H 4.914906 7.361441 7.990901 3.628465 5.628315 41 H 6.571787 4.511271 2.587184 2.247396 3.718470 42 H 8.877322 4.500973 2.596280 5.987313 6.031948 43 H 7.362413 2.555053 4.506449 5.765061 5.382050 44 H 4.131471 2.333044 6.145339 3.360446 2.075467 45 H 3.541330 3.867507 6.737419 2.709967 2.045605 46 H 4.208562 4.652433 5.517235 2.615170 5.169213 47 H 3.467427 4.385068 6.609635 3.938029 5.954658 48 H 4.613154 3.475262 4.914434 3.347493 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471090 6.430075 0.000000 9 N 9.126653 11.223821 7.624446 0.000000 10 C 1.320036 1.359443 5.757211 9.913690 0.000000 11 C 2.203451 1.321396 5.648795 11.281623 2.088133 12 C 2.437900 3.601952 3.345338 9.962393 3.474722 13 C 3.300938 4.375595 2.955873 9.968028 4.273119 14 C 4.630123 5.868082 2.474426 10.036912 5.726408 15 C 5.748107 6.878270 3.182445 10.375487 6.760770 16 C 4.755445 6.435869 1.302892 8.885143 6.014332 17 C 6.081169 8.070226 2.305129 7.760293 7.399289 18 C 5.278197 7.382655 1.379640 6.862141 6.585019 19 C 8.204191 10.357470 6.482196 1.159830 9.076413 20 C 5.642557 7.870174 2.463315 5.387535 6.872802 21 C 6.527334 8.778761 3.726325 4.831195 7.719666 22 C 7.234778 9.490168 4.871039 3.508660 8.321096 23 C 7.159142 9.373892 5.079615 2.595309 8.150768 24 C 6.359760 8.525820 4.247546 3.509391 7.349030 25 C 5.550429 7.734969 2.868462 4.832155 6.669647 26 C 3.994937 4.276679 4.420962 11.309315 4.591415 27 C 4.335480 4.331802 5.188050 11.483580 4.666953 28 C 5.397724 4.862281 6.539125 12.798236 5.478719 29 C 6.091534 5.321040 7.209252 13.882930 6.156691 30 C 5.855037 5.272359 6.682162 13.748323 6.099386 31 C 4.875202 4.768923 5.351402 12.526750 5.365532 32 H 2.099246 2.151316 6.390782 9.632741 1.080819 33 H 3.231603 2.148637 6.123371 12.218379 3.147733 34 H 3.263585 5.011576 1.927940 8.129936 4.385386 35 H 5.106356 6.101957 3.316545 10.930951 6.141946 36 H 6.952733 8.968067 3.347873 7.718478 8.260003 37 H 6.892595 9.098709 4.065747 5.634855 8.110345 38 H 8.053187 10.292501 5.827908 3.491084 9.109551 39 H 6.621148 8.673734 4.887691 3.492363 7.488084 40 H 5.162842 7.232274 2.525352 5.645729 6.252508 41 H 4.127766 4.409833 4.938400 10.682813 4.473091 42 H 7.027698 6.027987 8.283981 14.885507 6.964615 43 H 6.654002 5.950340 7.440822 14.657837 6.873045 44 H 3.262285 3.969335 4.037280 10.875549 4.124864 45 H 2.521357 4.195804 2.736941 9.113783 3.755216 46 H 5.644397 6.908406 3.002426 9.651955 6.641789 47 H 6.655785 7.875219 3.486589 10.576251 7.731737 48 H 6.075142 6.861187 4.184984 11.331892 6.939172 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345460 1.553561 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838842 3.921350 2.560202 1.535514 0.000000 16 C 5.442696 2.967954 2.521245 1.506466 2.487531 17 C 7.220307 4.774709 4.810338 3.917149 4.684113 18 C 6.667103 4.355010 4.256429 3.668952 4.359844 19 C 10.327624 8.891831 8.889475 8.909643 9.277415 20 C 7.370541 5.318438 5.261460 4.931489 5.495300 21 C 8.339240 6.338335 6.492127 6.137619 6.787280 22 C 9.209755 7.409955 7.554236 7.334114 7.902714 23 C 9.212886 7.603441 7.588085 7.528292 7.942794 24 C 8.345562 6.779631 6.570060 6.589329 6.879460 25 C 7.381630 5.594380 5.322439 5.229924 5.568360 26 C 3.218263 2.512376 1.526219 2.538084 3.003634 27 C 3.604322 3.567581 2.533092 3.629269 3.682438 28 C 4.236480 4.702373 3.806423 4.779020 4.685254 29 C 4.540022 5.064189 4.350954 5.133801 5.126508 30 C 4.234080 4.383329 3.849062 4.427637 4.659269 31 C 3.577133 3.107886 2.563009 3.125079 3.625368 32 H 3.131745 4.461319 5.201030 6.635852 7.615260 33 H 1.080481 2.855221 3.537833 4.813280 5.837743 34 H 4.371111 2.654323 1.924553 2.489224 3.077218 35 H 4.873965 2.750370 2.166518 1.092136 2.154567 36 H 8.144383 5.732740 5.869364 4.953831 5.684028 37 H 8.577671 6.487550 6.781239 6.303487 7.067210 38 H 10.037543 8.262300 8.510639 8.263544 8.883165 39 H 8.598867 7.242907 6.914823 7.064628 7.216582 40 H 6.848952 5.128780 4.619425 4.608404 4.789657 41 H 3.910010 3.807477 2.725250 3.871180 3.833234 42 H 5.363546 6.108754 5.433806 6.185484 6.094430 43 H 4.889628 5.066412 4.698339 5.102188 5.372338 44 H 2.734614 1.090390 2.190282 2.808457 4.227280 45 H 3.309233 1.090326 2.180529 2.761527 4.198280 46 H 6.021924 4.220152 2.781450 2.169406 1.092019 47 H 6.795417 4.715572 3.510935 2.171636 1.092362 48 H 5.800458 4.242458 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735004 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202777 4.266843 1.435479 2.792227 24 C 5.538428 4.939308 3.764781 2.453884 2.420967 25 C 4.155796 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243158 5.748857 10.259914 6.750089 27 C 4.882331 7.241223 6.555604 10.499991 7.365004 28 C 6.138016 8.535040 7.909635 11.835979 8.746549 29 C 6.585708 8.991332 8.551654 12.881153 9.539876 30 C 5.874077 8.213809 7.955394 12.695051 9.080206 31 C 4.527636 6.847967 6.598199 11.452098 7.747498 32 H 6.810103 8.017879 7.115250 8.890720 7.194273 33 H 5.698029 7.609691 7.193099 11.233242 8.048773 34 H 2.454473 4.196850 3.177051 7.072828 3.773559 35 H 2.120030 4.267153 4.329062 9.790260 5.699080 36 H 3.489787 1.079773 2.208711 6.611321 2.939977 37 H 4.822898 2.753583 2.729187 4.584795 2.161083 38 H 6.859611 5.077237 4.648684 2.675222 3.403700 39 H 6.179887 5.875672 4.633388 2.675751 3.403951 40 H 3.778461 4.022944 2.686422 4.593757 2.150866 41 H 4.904321 7.144036 6.284345 9.742318 6.906710 42 H 7.650922 10.059153 9.629518 13.899882 10.611807 43 H 6.517580 8.772653 8.654722 13.586573 9.854594 44 H 3.356914 5.096192 4.951626 9.788398 6.059766 45 H 2.578857 3.930231 3.508491 8.030231 4.423006 46 H 2.771844 4.806175 4.202770 8.590955 5.103251 47 H 2.697498 4.501166 4.416762 9.468407 5.611681 48 H 3.440342 5.716549 5.412659 10.250085 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006312 9.043038 8.998969 7.905701 6.703372 27 C 8.679774 9.582247 9.339096 8.133350 7.057969 28 C 10.062974 10.965585 10.699711 9.473853 8.422846 29 C 10.818798 11.821090 11.682119 10.511756 9.379266 30 C 10.293919 11.396719 11.420315 10.344057 9.121993 31 C 8.937348 10.064550 10.148263 9.122595 7.868161 32 H 7.952062 8.385332 8.109663 7.361095 6.873181 33 H 9.046251 10.004227 10.065986 9.180752 8.133562 34 H 5.092801 5.979289 5.819174 4.710005 3.527848 35 H 6.793352 8.061478 8.385843 7.534765 6.162480 36 H 2.942576 4.261896 5.272324 5.281333 4.281176 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240184 9.027735 8.652639 7.394148 6.420594 42 H 11.896819 12.887978 12.721026 11.531031 10.420451 43 H 11.021272 12.176240 12.283220 11.253328 9.998536 44 H 6.997119 8.149458 8.469841 7.717788 6.493604 45 H 5.341389 6.429004 6.724730 6.024243 4.851321 46 H 6.461981 7.449113 7.319526 6.159807 4.928332 47 H 6.817013 7.974522 8.117407 7.144866 5.828540 48 H 7.844302 8.946462 8.938409 7.825005 6.542894 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561913 5.495486 6.274095 7.041921 7.094917 33 H 3.048151 3.539596 3.914451 3.897689 3.446142 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758250 4.039955 4.998498 5.055460 4.099252 36 H 7.296787 8.316400 9.605172 10.031073 9.209056 37 H 8.304761 9.118907 10.487689 11.129102 10.479902 38 H 10.014356 10.598367 11.982570 12.807927 12.337834 39 H 8.132914 8.176167 9.463678 10.594414 10.568315 40 H 5.898920 6.138735 7.481913 8.487271 8.321029 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992010 4.927439 4.986596 4.058084 45 H 3.461333 4.469249 5.690131 6.121479 5.430693 46 H 3.332372 3.678457 4.770904 5.476440 5.248629 47 H 4.010330 4.743113 5.667000 5.990327 5.425993 48 H 2.668835 3.205871 3.956871 4.271319 3.876158 31 32 33 34 35 31 C 0.000000 32 H 6.402678 0.000000 33 H 2.984573 4.162574 0.000000 34 H 4.434894 5.021177 4.936269 0.000000 35 H 2.823617 7.125724 4.719634 3.491901 0.000000 36 H 7.845582 8.831633 8.538802 5.237014 5.212243 37 H 9.101215 8.409851 9.218388 5.623264 6.806151 38 H 10.991051 9.131650 10.836227 7.000006 8.928296 39 H 9.423269 7.409109 9.460423 4.996447 8.072329 40 H 7.125173 6.520645 7.560841 2.753184 5.623833 41 H 3.366997 5.156404 4.121520 3.169295 4.522482 42 H 3.386794 7.800774 4.659719 6.930343 6.062783 43 H 2.135572 7.887654 3.963407 6.556609 4.571930 44 H 2.820931 5.160792 2.697724 3.633230 2.563464 45 H 4.113567 4.604316 3.797368 2.539284 3.069952 46 H 4.259119 7.388519 6.178336 2.649074 3.061377 47 H 4.433048 8.585718 6.758488 3.890604 2.512756 48 H 3.077185 7.833857 5.640301 3.743936 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726919 2.457520 0.000000 39 H 6.291718 4.957230 4.303252 0.000000 40 H 4.747340 4.297981 4.956500 2.472231 0.000000 41 H 8.219773 8.790836 10.066167 7.334463 5.456646 42 H 11.095005 12.212176 13.879313 11.572945 9.508763 43 H 9.718827 11.123530 13.085571 11.530005 9.239126 44 H 5.986339 7.000433 8.945717 8.242449 6.075875 45 H 4.835803 5.446895 7.241072 6.598871 4.560856 46 H 5.817049 6.899465 8.476100 6.381071 4.040932 47 H 5.393141 7.007479 8.908415 7.555896 5.157697 48 H 6.714364 8.125949 9.936998 8.086117 5.700453 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474772 5.983518 4.537932 0.000000 45 H 4.538608 7.176634 6.087120 1.772036 0.000000 46 H 3.518031 6.436382 6.083103 4.762109 4.410768 47 H 4.911947 6.909857 6.006488 4.907688 4.852657 48 H 3.563802 5.172617 4.574440 4.424437 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729768 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 3126.4895503286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4470946951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000014 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 3668 3570. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000001838 0.000001163 2 9 0.000000358 0.000001825 0.000001280 3 9 -0.000001565 -0.000000418 -0.000000620 4 8 -0.000000471 -0.000000279 -0.000000363 5 7 0.000001343 -0.000000514 0.000000149 6 7 0.000001657 -0.000001240 -0.000000360 7 7 0.000002095 -0.000001400 -0.000000252 8 7 -0.000000365 0.000000350 0.000000211 9 7 -0.000000163 -0.000002953 -0.000002052 10 6 0.000002047 -0.000001597 -0.000000678 11 6 0.000001837 -0.000000426 0.000000120 12 6 0.000001080 0.000000381 0.000000417 13 6 0.000000020 0.000000374 0.000000329 14 6 -0.000000481 0.000001207 0.000000588 15 6 -0.000001693 0.000001307 0.000000389 16 6 -0.000000293 0.000001142 0.000000635 17 6 0.000000291 0.000001192 0.000000794 18 6 -0.000000022 0.000000376 0.000000276 19 6 0.000000211 -0.000002810 -0.000001315 20 6 -0.000000061 -0.000000369 -0.000000246 21 6 0.000000464 -0.000000435 -0.000000194 22 6 0.000000192 -0.000001002 -0.000000541 23 6 -0.000000145 -0.000001703 -0.000001207 24 6 -0.000000608 -0.000001628 -0.000001474 25 6 -0.000000624 -0.000001034 -0.000000731 26 6 -0.000000325 0.000000520 0.000000303 27 6 -0.000000857 -0.000000067 -0.000000229 28 6 -0.000001020 0.000000093 -0.000000268 29 6 -0.000000734 0.000000818 0.000000340 30 6 -0.000000245 0.000001425 0.000000742 31 6 -0.000000078 0.000001244 0.000000767 32 1 0.000002212 -0.000002371 -0.000000916 33 1 0.000001674 0.000000038 0.000000428 34 1 -0.000000444 -0.000000326 -0.000000322 35 1 -0.000000276 0.000001800 0.000001052 36 1 0.000000401 0.000001379 0.000000949 37 1 0.000000870 0.000000070 0.000000283 38 1 0.000000853 -0.000001169 -0.000000486 39 1 -0.000000952 -0.000002252 -0.000001635 40 1 -0.000000960 -0.000000973 -0.000000807 41 1 -0.000001076 -0.000000571 -0.000000593 42 1 -0.000000921 0.000000895 0.000000333 43 1 -0.000000056 0.000001973 0.000001201 44 1 0.000001353 0.000000879 0.000000908 45 1 0.000001221 0.000000204 0.000000447 46 1 -0.000001977 0.000000813 0.000000011 47 1 -0.000001953 0.000001891 0.000000697 48 1 -0.000001859 0.000001496 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002953 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000347 RMS 0.000000080 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 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= 9.28D-11 DEPred=-7.16D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00041 0.00155 0.00271 0.00325 0.00448 Eigenvalues --- 0.00562 0.00878 0.00933 0.01046 0.01208 Eigenvalues --- 0.01517 0.01607 0.01788 0.01865 0.02019 Eigenvalues --- 0.02037 0.02107 0.02120 0.02158 0.02164 Eigenvalues --- 0.02196 0.02208 0.02216 0.02241 0.02268 Eigenvalues --- 0.02287 0.02345 0.02452 0.02533 0.02611 Eigenvalues --- 0.02877 0.03246 0.03720 0.03890 0.04424 Eigenvalues --- 0.04663 0.04970 0.05287 0.05505 0.05615 Eigenvalues --- 0.05754 0.06048 0.06283 0.07198 0.07556 Eigenvalues --- 0.07983 0.08541 0.09030 0.10043 0.11446 Eigenvalues --- 0.12649 0.13137 0.14038 0.14307 0.14930 Eigenvalues --- 0.15372 0.15559 0.15709 0.15835 0.15986 Eigenvalues --- 0.15991 0.16026 0.16042 0.16633 0.17034 Eigenvalues --- 0.18151 0.19487 0.19543 0.20545 0.21359 Eigenvalues --- 0.22098 0.22401 0.22620 0.22920 0.23330 Eigenvalues --- 0.23730 0.24186 0.24745 0.24871 0.25020 Eigenvalues --- 0.25157 0.26120 0.26322 0.26749 0.27350 Eigenvalues --- 0.28068 0.28671 0.30092 0.30545 0.31090 Eigenvalues --- 0.31443 0.33023 0.34206 0.34358 0.34523 Eigenvalues --- 0.34612 0.34838 0.35005 0.35227 0.35337 Eigenvalues --- 0.35362 0.35489 0.35539 0.35566 0.35629 Eigenvalues --- 0.35791 0.36139 0.36423 0.36626 0.37189 Eigenvalues --- 0.37855 0.38274 0.39869 0.40590 0.41713 Eigenvalues --- 0.42637 0.43470 0.44017 0.44674 0.45536 Eigenvalues --- 0.45803 0.46483 0.47116 0.47861 0.48438 Eigenvalues --- 0.48939 0.49962 0.50397 0.50848 0.53124 Eigenvalues --- 0.53583 0.53884 0.55004 0.57156 0.60370 Eigenvalues --- 0.63649 0.74279 1.27345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-3.14830536D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.48350 0.41124 0.06187 0.03114 0.01225 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13808 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.961533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992869 7.927256 6.676615 2 9 0 -2.008220 10.811960 2.835792 3 9 0 2.410649 9.471198 -0.001264 4 8 0 1.072972 8.393582 4.469788 5 7 0 1.117553 11.168661 5.085055 6 7 0 2.150448 10.905440 5.917308 7 7 0 2.702068 12.547914 4.464190 8 7 0 -0.511190 7.358212 6.486000 9 7 0 3.789611 4.282765 11.979349 10 6 0 3.071512 11.757070 5.506380 11 6 0 1.466668 12.143164 4.227433 12 6 0 -0.105000 10.395907 5.144850 13 6 0 -0.064654 9.168949 4.192748 14 6 0 -1.365126 8.318992 4.371651 15 6 0 -1.373243 7.103713 3.433124 16 6 0 -1.499130 7.858963 5.799886 17 6 0 -2.209187 7.235614 8.040154 18 6 0 -0.890800 7.007282 7.765120 19 6 0 2.997899 4.745117 11.268977 20 6 0 0.109869 6.429479 8.681373 21 6 0 -0.108300 6.399075 10.064157 22 6 0 0.832888 5.844399 10.916442 23 6 0 2.017664 5.316993 10.389945 24 6 0 2.251517 5.349740 9.010905 25 6 0 1.300891 5.903239 8.167516 26 6 0 0.061708 9.652645 2.750731 27 6 0 1.187195 9.326284 1.996234 28 6 0 1.312097 9.800863 0.700744 29 6 0 0.351370 10.601337 0.105452 30 6 0 -0.777129 10.933124 0.846804 31 6 0 -0.900391 10.457875 2.141108 32 1 0 4.041858 11.814065 5.978980 33 1 0 0.798862 12.522207 3.467300 34 1 0 0.906309 7.948044 5.319924 35 1 0 -2.219949 8.956321 4.135329 36 1 0 -2.757669 7.021935 8.945371 37 1 0 -1.011533 6.826260 10.485619 38 1 0 0.658308 5.826316 11.986003 39 1 0 3.170381 4.941371 8.606012 40 1 0 1.475830 5.924976 7.098384 41 1 0 1.960866 8.706607 2.429089 42 1 0 0.483679 10.955181 -0.909697 43 1 0 -1.560757 11.556275 0.432862 44 1 0 -0.945947 11.045305 4.899819 45 1 0 -0.211072 10.061044 6.177044 46 1 0 -0.493670 6.482372 3.614211 47 1 0 -2.269504 6.501836 3.599609 48 1 0 -1.364692 7.426079 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903364 0.000000 3 F 8.727877 5.419680 0.000000 4 O 4.649582 4.244083 4.789670 0.000000 5 N 5.471320 3.867412 5.515806 2.842815 0.000000 6 N 5.991647 5.176775 6.095429 3.092846 1.352332 7 N 7.660131 5.277502 5.430597 4.462337 2.190547 8 N 2.553209 5.243424 7.422024 2.765261 4.374354 9 N 9.348975 12.643175 13.128460 8.981784 10.103798 10 C 7.267300 5.816266 5.999674 4.047435 2.083674 11 C 6.607560 3.972860 5.090420 3.777975 1.344267 12 C 4.096381 3.021108 5.802246 2.419221 1.447536 13 C 4.035572 2.884140 4.879366 1.404329 2.488508 14 C 2.848836 2.997887 5.891217 2.441212 3.846200 15 C 3.717747 3.809344 5.631860 2.953373 5.045468 16 C 1.733371 4.214881 7.179067 2.944603 4.279265 17 C 1.718070 6.317913 9.539660 4.986078 5.938743 18 C 2.539663 6.326333 8.791312 4.078902 5.341658 19 C 8.191770 11.531974 12.235155 7.952710 9.112546 20 C 3.986147 7.606790 9.483344 4.745810 6.033968 21 C 4.704415 8.679431 10.821079 6.055612 7.003080 22 C 6.078720 9.901791 11.612032 6.936520 7.901510 23 C 6.760749 10.171905 11.197726 6.738405 7.949470 24 C 6.292541 9.279721 9.911151 5.592466 7.110415 25 C 4.975521 7.966998 8.982809 4.463961 6.104085 26 C 5.264977 2.373995 3.622695 2.358613 2.976941 27 C 6.429322 3.622536 2.346878 2.646026 3.597224 28 C 7.599617 4.074954 1.344734 4.030300 4.596836 29 C 7.843140 3.614801 2.351431 4.943918 5.070044 30 C 6.923254 2.342293 3.608099 4.795640 4.648448 31 C 5.599404 1.354713 4.065252 3.684864 3.639250 32 H 8.067302 6.891102 6.626702 4.774059 3.125253 33 H 6.766868 3.347156 4.892592 4.257424 2.133256 34 H 4.128514 4.781987 5.735684 0.974172 3.236071 35 H 2.848599 2.275307 6.230484 3.357361 4.115258 36 H 2.454013 7.228619 10.618506 6.048642 6.864016 37 H 4.432425 8.683263 11.343797 6.556819 7.249520 38 H 6.777509 10.756086 12.651104 7.953382 8.739258 39 H 7.115035 9.725079 9.756111 5.781456 7.442471 40 H 4.914904 7.361447 7.990905 3.628474 5.628329 41 H 6.571785 4.511271 2.587184 2.247397 3.718473 42 H 8.877322 4.500973 2.596280 5.987313 6.031950 43 H 7.362417 2.555053 4.506449 5.765061 5.382053 44 H 4.131480 2.333042 6.145337 3.360446 2.075467 45 H 3.541330 3.867503 6.737420 2.709967 2.045605 46 H 4.208563 4.652433 5.517228 2.615169 5.169210 47 H 3.467427 4.385072 6.609631 3.938028 5.954658 48 H 4.613155 3.475265 4.914431 3.347496 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471079 6.430066 0.000000 9 N 9.126610 11.223772 7.624444 0.000000 10 C 1.320036 1.359442 5.757201 9.913638 0.000000 11 C 2.203451 1.321396 5.648789 11.281584 2.088133 12 C 2.437901 3.601952 3.345335 9.962373 3.474723 13 C 3.300937 4.375595 2.955870 9.968014 4.273118 14 C 4.630122 5.868084 2.474424 10.036907 5.726408 15 C 5.748104 6.878269 3.182445 10.375489 6.760767 16 C 4.755441 6.435868 1.302893 8.885141 6.014328 17 C 6.081160 8.070221 2.305129 7.760293 7.399281 18 C 5.278185 7.382645 1.379640 6.862140 6.585007 19 C 8.204151 10.357426 6.482194 1.159830 9.076366 20 C 5.642538 7.870157 2.463315 5.387535 6.872782 21 C 6.527298 8.778726 3.726322 4.831194 7.719628 22 C 7.234738 9.490126 4.871036 3.508658 8.321050 23 C 7.159109 9.373857 5.079613 2.595309 8.150729 24 C 6.359744 8.525803 4.247546 3.509392 7.349011 25 C 5.550423 7.734962 2.868463 4.832156 6.669639 26 C 3.994939 4.276683 4.420958 11.309300 4.591418 27 C 4.335483 4.331806 5.188046 11.483564 4.666958 28 C 5.397728 4.862287 6.539121 12.798219 5.478725 29 C 6.091538 5.321047 7.209248 13.882913 6.156697 30 C 5.855040 5.272365 6.682159 13.748307 6.099392 31 C 4.875205 4.768929 5.351399 12.526735 5.365536 32 H 2.099247 2.151316 6.390770 9.632681 1.080819 33 H 3.231603 2.148637 6.123367 12.218345 3.147733 34 H 3.263578 5.011570 1.927936 8.129923 4.385379 35 H 5.106357 6.101962 3.316545 10.930947 6.141949 36 H 6.952724 8.968063 3.347873 7.718480 8.259995 37 H 6.892553 9.098668 4.065743 5.634854 8.110300 38 H 8.053138 10.292449 5.827904 3.491082 9.109495 39 H 6.621140 8.673724 4.887692 3.492365 7.488073 40 H 5.162854 7.232284 2.525356 5.645730 6.252519 41 H 4.127770 4.409836 4.938396 10.682797 4.473095 42 H 7.027702 6.027994 8.283978 14.885491 6.964622 43 H 6.654005 5.950347 7.440820 14.657822 6.873051 44 H 3.262286 3.969335 4.037281 10.875532 4.124864 45 H 2.521357 4.195804 2.736938 9.113765 3.755217 46 H 5.644391 6.908401 3.002428 9.651958 6.641782 47 H 6.655782 7.875219 3.486589 10.576256 7.731734 48 H 6.075142 6.861190 4.184985 11.331893 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345460 1.553561 0.000000 14 C 4.760688 2.549378 1.563861 0.000000 15 C 5.838843 3.921351 2.560202 1.535514 0.000000 16 C 5.442696 2.967955 2.521245 1.506466 2.487532 17 C 7.220305 4.774709 4.810337 3.917150 4.684114 18 C 6.667097 4.355007 4.256426 3.668951 4.359844 19 C 10.327590 8.891813 8.889462 8.909639 9.277416 20 C 7.370528 5.318432 5.261455 4.931488 5.495300 21 C 8.339211 6.338318 6.492115 6.137615 6.787282 22 C 9.209721 7.409935 7.554222 7.334109 7.902717 23 C 9.212859 7.603427 7.588074 7.528289 7.942794 24 C 8.345550 6.779628 6.570056 6.589327 6.879458 25 C 7.381627 5.594382 5.322440 5.229924 5.568357 26 C 3.218267 2.512376 1.526219 2.538084 3.003632 27 C 3.604326 3.567582 2.533092 3.629268 3.682434 28 C 4.236484 4.702374 3.806422 4.779019 4.685251 29 C 4.540027 5.064189 4.350954 5.133801 5.126507 30 C 4.234085 4.383327 3.849062 4.427637 4.659270 31 C 3.577138 3.107885 2.563008 3.125079 3.625369 32 H 3.131745 4.461320 5.201029 6.635851 7.615256 33 H 1.080481 2.855221 3.537834 4.813284 5.837747 34 H 4.371106 2.654323 1.924553 2.489224 3.077217 35 H 4.873971 2.750373 2.166519 1.092136 2.154567 36 H 8.144382 5.732740 5.869363 4.953832 5.684029 37 H 8.577636 6.487526 6.781224 6.303482 7.067213 38 H 10.037501 8.262274 8.510622 8.263539 8.883168 39 H 8.598861 7.242909 6.914822 7.064627 7.216579 40 H 6.848964 5.128796 4.619434 4.608407 4.789652 41 H 3.910013 3.807479 2.725250 3.871178 3.833229 42 H 5.363551 6.108753 5.433805 6.185484 6.094429 43 H 4.889633 5.066410 4.698339 5.102189 5.372340 44 H 2.734613 1.090390 2.190283 2.808461 4.227284 45 H 3.309232 1.090326 2.180528 2.761527 4.198279 46 H 6.021922 4.220152 2.781449 2.169407 1.092020 47 H 6.795419 4.715574 3.510936 2.171636 1.092362 48 H 5.800462 4.242460 2.824761 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735002 6.613745 5.702314 0.000000 20 C 3.596563 2.537526 1.474691 4.227705 0.000000 21 C 4.716958 3.034817 2.503556 3.719629 1.400220 22 C 5.972932 4.411659 3.775477 2.453564 2.420869 23 C 6.316494 5.202778 4.266843 1.435479 2.792226 24 C 5.538428 4.939307 3.764781 2.453883 2.420967 25 C 4.155797 3.756606 2.486834 3.720234 1.399825 26 C 3.866634 6.243157 5.748854 10.259901 6.750084 27 C 4.882329 7.241221 6.555600 10.499976 7.364998 28 C 6.138014 8.535039 7.909631 11.835964 8.746543 29 C 6.585708 8.991332 8.551651 12.881138 9.539871 30 C 5.874076 8.213809 7.955392 12.695037 9.080201 31 C 4.527636 6.847967 6.598197 11.452085 7.747494 32 H 6.810099 8.017869 7.115236 8.890666 7.194250 33 H 5.698031 7.609692 7.193095 11.233212 8.048763 34 H 2.454472 4.196847 3.177046 7.072816 3.773552 35 H 2.120030 4.267155 4.329062 9.790256 5.699079 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822895 2.753588 2.729186 4.584795 2.161083 38 H 6.859609 5.077241 4.648684 2.675221 3.403700 39 H 6.179888 5.875670 4.633387 2.675752 3.403951 40 H 3.778463 4.022941 2.686422 4.593757 2.150867 41 H 4.904319 7.144033 6.284341 9.742302 6.906703 42 H 7.650922 10.059152 9.629515 13.899867 10.611801 43 H 6.517581 8.772654 8.654721 13.586559 9.854591 44 H 3.356919 5.096197 4.951628 9.788384 6.059764 45 H 2.578856 3.930229 3.508487 8.030215 4.423000 46 H 2.771846 4.806178 4.202772 8.590957 5.103252 47 H 2.697498 4.501168 4.416762 9.468411 5.611682 48 H 3.440343 5.716550 5.412660 10.250085 6.538713 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414316 2.789100 2.407621 1.386129 0.000000 26 C 8.006300 9.043024 8.998958 7.905696 6.703371 27 C 8.679761 9.582232 9.339084 8.133344 7.057967 28 C 10.062962 10.965570 10.699698 9.473847 8.422844 29 C 10.818786 11.821075 11.682107 10.511751 9.379265 30 C 10.293908 11.396705 11.420304 10.344052 9.121993 31 C 8.937336 10.064537 10.148252 9.122591 7.868161 32 H 7.952019 8.385280 8.109619 7.361072 6.873170 33 H 9.046226 10.004198 10.065962 9.180742 8.133560 34 H 5.092788 5.979275 5.819163 4.710001 3.527848 35 H 6.793349 8.061474 8.385840 7.534765 6.162481 36 H 2.942582 4.261902 5.272326 5.281332 4.281173 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873092 3.408433 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240171 9.027719 8.652626 7.394141 6.420591 42 H 11.896808 12.887963 12.721014 11.531026 10.420449 43 H 11.021261 12.176227 12.283210 11.253325 9.998536 44 H 6.997106 8.149443 8.469831 7.717788 6.493610 45 H 5.341370 6.428984 6.724717 6.024242 4.851326 46 H 6.461986 7.449116 7.319527 6.159806 4.928330 47 H 6.817020 7.974529 8.117409 7.144864 5.828535 48 H 7.844303 8.946464 8.938408 7.825004 6.542893 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561917 5.495491 6.274102 7.041927 7.094922 33 H 3.048155 3.539599 3.914455 3.897694 3.446148 34 H 3.196837 3.609066 4.993438 5.876958 5.635021 35 H 2.758250 4.039954 4.998497 5.055459 4.099253 36 H 7.296786 8.316398 9.605171 10.031073 9.209057 37 H 8.304745 9.118891 10.487674 11.129087 10.479887 38 H 10.014339 10.598348 11.982551 12.807909 12.337817 39 H 8.132912 8.176164 9.463675 10.594411 10.568313 40 H 5.898927 6.138741 7.481918 8.487276 8.321035 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751991 3.992009 4.927437 4.986592 4.058080 45 H 3.461332 4.469250 5.690132 6.121478 5.430691 46 H 3.332368 3.678450 4.770898 5.476437 5.248627 47 H 4.010329 4.743109 5.666997 5.990327 5.425996 48 H 2.668835 3.205869 3.956869 4.271319 3.876160 31 32 33 34 35 31 C 0.000000 32 H 6.402682 0.000000 33 H 2.984579 4.162574 0.000000 34 H 4.434894 5.021169 4.936266 0.000000 35 H 2.823617 7.125727 4.719642 3.491902 0.000000 36 H 7.845582 8.831622 8.538803 5.237010 5.212245 37 H 9.101200 8.409801 9.218358 5.623248 6.806146 38 H 10.991034 9.131587 10.836189 6.999989 8.928291 39 H 9.423268 7.409095 9.460419 4.996447 8.072329 40 H 7.125179 6.520654 7.560853 2.753194 5.623836 41 H 3.366997 5.156408 4.121522 3.169295 4.522481 42 H 3.386794 7.800781 4.659723 6.930344 6.062783 43 H 2.135573 7.887660 3.963413 6.556608 4.571931 44 H 2.820929 5.160793 2.697723 3.633231 2.563470 45 H 4.113565 4.604316 3.797367 2.539284 3.069951 46 H 4.259118 7.388511 6.178336 2.649074 3.061377 47 H 4.433051 8.585713 6.758494 3.890602 2.512757 48 H 3.077187 7.833857 5.640307 3.743938 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336588 0.000000 38 H 4.726927 2.457521 0.000000 39 H 6.291715 4.957230 4.303253 0.000000 40 H 4.747335 4.297982 4.956501 2.472231 0.000000 41 H 8.219770 8.790821 10.066148 7.334459 5.456651 42 H 11.095005 12.212161 13.879295 11.572942 9.508769 43 H 9.718830 11.123516 13.085555 11.530004 9.239132 44 H 5.986345 7.000414 8.945696 8.242453 6.075891 45 H 4.835801 5.446869 7.241046 6.598876 4.560873 46 H 5.817051 6.899470 8.476105 6.381068 4.040925 47 H 5.393142 7.007487 8.908424 7.555890 5.157685 48 H 6.714366 8.125951 9.937000 8.086115 5.700450 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518630 0.000000 44 H 4.474772 5.983514 4.537928 0.000000 45 H 4.538611 7.176633 6.087117 1.772036 0.000000 46 H 3.518023 6.436379 6.083104 4.762111 4.410768 47 H 4.911941 6.909858 6.006493 4.907694 4.852657 48 H 3.563798 5.172617 4.574443 4.424441 4.755955 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729770 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4902660396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4478104073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000021 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3298 3030. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3675 3574. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 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 -0.000000252 0.000001905 0.000001356 2 9 0.000000361 0.000001843 0.000001229 3 9 -0.000001520 -0.000000446 -0.000000647 4 8 -0.000000492 -0.000000154 -0.000000717 5 7 0.000001204 -0.000000555 0.000000092 6 7 0.000001644 -0.000001037 -0.000000206 7 7 0.000002148 -0.000001131 -0.000000340 8 7 -0.000000681 0.000000233 0.000000238 9 7 -0.000000031 -0.000003154 -0.000001979 10 6 0.000002024 -0.000001959 -0.000000583 11 6 0.000001676 -0.000000567 -0.000000014 12 6 0.000001500 0.000000316 0.000000281 13 6 -0.000000214 0.000000360 0.000000343 14 6 -0.000000504 0.000001370 0.000000431 15 6 -0.000001732 0.000001181 0.000000463 16 6 0.000000334 0.000000964 0.000000600 17 6 0.000000288 0.000001096 0.000000674 18 6 0.000000091 0.000000443 0.000000300 19 6 -0.000000160 -0.000002587 -0.000001531 20 6 -0.000000140 -0.000000283 -0.000000091 21 6 0.000000448 -0.000000523 -0.000000501 22 6 0.000000350 -0.000001056 -0.000000522 23 6 0.000000032 -0.000001791 -0.000000879 24 6 -0.000000678 -0.000001652 -0.000001547 25 6 -0.000000626 -0.000000871 -0.000000705 26 6 -0.000000299 0.000000718 0.000000263 27 6 -0.000000824 0.000000055 -0.000000263 28 6 -0.000001070 0.000000130 -0.000000299 29 6 -0.000000797 0.000000778 0.000000450 30 6 -0.000000228 0.000001368 0.000000607 31 6 -0.000000004 0.000001232 0.000000876 32 1 0.000002146 -0.000002353 -0.000000915 33 1 0.000001731 0.000000004 0.000000445 34 1 -0.000000447 -0.000000453 -0.000000081 35 1 -0.000000136 0.000001810 0.000001068 36 1 0.000000434 0.000001415 0.000000971 37 1 0.000000877 0.000000086 0.000000266 38 1 0.000000856 -0.000001207 -0.000000522 39 1 -0.000000944 -0.000002224 -0.000001596 40 1 -0.000000979 -0.000000937 -0.000000764 41 1 -0.000001035 -0.000000565 -0.000000558 42 1 -0.000000895 0.000000839 0.000000301 43 1 -0.000000106 0.000001926 0.000001234 44 1 0.000001291 0.000000830 0.000000932 45 1 0.000001138 0.000000265 0.000000556 46 1 -0.000001978 0.000000859 0.000000042 47 1 -0.000001951 0.000001914 0.000000702 48 1 -0.000001849 0.000001564 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003154 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 0.000000357 RMS 0.000000078 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= -1.18D-10 DEPred=-4.96D-12 R= 2.37D+01 Trust test= 2.37D+01 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00162 0.00308 0.00373 0.00553 Eigenvalues --- 0.00652 0.00841 0.00936 0.01079 0.01353 Eigenvalues --- 0.01517 0.01723 0.01821 0.01873 0.02040 Eigenvalues --- 0.02083 0.02110 0.02153 0.02168 0.02177 Eigenvalues --- 0.02193 0.02211 0.02222 0.02250 0.02265 Eigenvalues --- 0.02316 0.02347 0.02401 0.02542 0.02592 Eigenvalues --- 0.03016 0.03342 0.03796 0.03950 0.04537 Eigenvalues --- 0.04578 0.04789 0.05243 0.05434 0.05533 Eigenvalues --- 0.05939 0.05967 0.06420 0.06500 0.07055 Eigenvalues --- 0.07078 0.08027 0.08769 0.09316 0.10481 Eigenvalues --- 0.12839 0.13329 0.13416 0.14100 0.14814 Eigenvalues --- 0.15118 0.15401 0.15572 0.15753 0.15840 Eigenvalues --- 0.15992 0.16013 0.16029 0.16571 0.16945 Eigenvalues --- 0.17711 0.19416 0.20028 0.20256 0.20750 Eigenvalues --- 0.21585 0.21995 0.22595 0.22720 0.23098 Eigenvalues --- 0.23597 0.23773 0.24152 0.24546 0.24870 Eigenvalues --- 0.24996 0.25239 0.25841 0.26221 0.27086 Eigenvalues --- 0.28343 0.28540 0.29578 0.30029 0.30912 Eigenvalues --- 0.31486 0.32238 0.32692 0.33465 0.34405 Eigenvalues --- 0.34474 0.34729 0.34914 0.35103 0.35334 Eigenvalues --- 0.35398 0.35487 0.35500 0.35591 0.35614 Eigenvalues --- 0.35775 0.35949 0.36206 0.36438 0.37083 Eigenvalues --- 0.37730 0.37960 0.38558 0.39563 0.41241 Eigenvalues --- 0.42385 0.42857 0.43627 0.43695 0.45044 Eigenvalues --- 0.45735 0.46196 0.46863 0.47136 0.48010 Eigenvalues --- 0.48377 0.49051 0.49553 0.50164 0.51078 Eigenvalues --- 0.53139 0.53767 0.54190 0.56293 0.59835 Eigenvalues --- 0.63309 0.68216 1.27462 Eigenvalue 1 is 1.78D-05 Eigenvector: D76 D13 D74 D7 D75 1 0.28905 0.26030 0.24102 0.21036 0.19404 D2 D6 D27 D14 D9 1 -0.19371 0.18963 0.16999 0.16502 -0.15424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-4.04664645D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.18780 0.07307 0.22190 0.47203 0.04520 Iteration 1 RMS(Cart)= 0.00003537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00001 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00001 0.00001 2.65381 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00001 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00001 0.00001 2.60715 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 -0.00001 -0.00001 2.95526 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 -0.00001 0.00000 2.84680 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71267 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00001 0.00001 1.86094 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 -0.00001 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00904 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95451 0.00000 0.00000 0.00001 0.00002 1.95452 A16 1.90091 0.00000 0.00000 -0.00001 -0.00001 1.90090 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86003 A18 1.93122 0.00000 0.00000 0.00001 0.00000 1.93122 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 -0.00001 0.00000 1.91366 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 -0.00001 -0.00001 1.91509 A25 1.90805 0.00000 0.00000 0.00001 0.00001 1.90806 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92749 A27 1.94403 0.00000 0.00000 0.00001 0.00001 1.94404 A28 1.92666 0.00000 0.00000 -0.00001 -0.00001 1.92665 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89872 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98475 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15217 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 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0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 -0.00002 -0.00001 -0.00195 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 -0.00001 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D116 3.14014 0.00000 0.00000 -0.00001 -0.00001 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 0.00001 0.00001 3.13180 D122 0.00074 0.00000 0.00000 0.00001 0.00001 0.00075 D123 -0.00872 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.840100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992860 7.927304 6.676625 2 9 0 -2.008212 10.811950 2.835784 3 9 0 2.410642 9.471149 -0.001275 4 8 0 1.072982 8.393581 4.469798 5 7 0 1.117559 11.168683 5.085067 6 7 0 2.150472 10.905457 5.917300 7 7 0 2.702056 12.547953 4.464188 8 7 0 -0.511189 7.358225 6.486000 9 7 0 3.789615 4.282763 11.979338 10 6 0 3.071524 11.757095 5.506358 11 6 0 1.466657 12.143191 4.227444 12 6 0 -0.104984 10.395909 5.144856 13 6 0 -0.064644 9.168955 4.192752 14 6 0 -1.365120 8.319013 4.371658 15 6 0 -1.373263 7.103721 3.433144 16 6 0 -1.499122 7.858999 5.799896 17 6 0 -2.209189 7.235627 8.040151 18 6 0 -0.890804 7.007284 7.765119 19 6 0 2.997901 4.745116 11.268969 20 6 0 0.109862 6.429467 8.681366 21 6 0 -0.108332 6.399013 10.064146 22 6 0 0.832856 5.844340 10.916430 23 6 0 2.017660 5.316987 10.389937 24 6 0 2.251537 5.349784 9.010900 25 6 0 1.300908 5.903278 8.167514 26 6 0 0.061718 9.652637 2.750733 27 6 0 1.187198 9.326260 1.996232 28 6 0 1.312093 9.800828 0.700737 29 6 0 0.351374 10.601305 0.105442 30 6 0 -0.777123 10.933102 0.846796 31 6 0 -0.900384 10.457861 2.141104 32 1 0 4.041874 11.814100 5.978949 33 1 0 0.798837 12.522246 3.467331 34 1 0 0.906312 7.948028 5.319924 35 1 0 -2.219937 8.956353 4.135340 36 1 0 -2.757674 7.021944 8.945365 37 1 0 -1.011584 6.826159 10.485606 38 1 0 0.658255 5.826219 11.985988 39 1 0 3.170422 4.941457 8.606011 40 1 0 1.475869 5.925054 7.098385 41 1 0 1.960868 8.706581 2.429087 42 1 0 0.483681 10.955144 -0.909708 43 1 0 -1.560748 11.556255 0.432853 44 1 0 -0.945939 11.045305 4.899844 45 1 0 -0.211045 10.061030 6.177047 46 1 0 -0.493695 6.482374 3.614230 47 1 0 -2.269526 6.501855 3.599651 48 1 0 -1.364723 7.426066 2.389548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903343 0.000000 3 F 8.727866 5.419679 0.000000 4 O 4.649578 4.244086 4.789674 0.000000 5 N 5.471302 3.867425 5.515846 2.842839 0.000000 6 N 5.991647 5.176788 6.095445 3.092857 1.352335 7 N 7.660114 5.277502 5.430654 4.462367 2.190550 8 N 2.553210 5.243412 7.422013 2.765254 4.374359 9 N 9.348979 12.643166 13.128442 8.981765 10.103798 10 C 7.267295 5.816269 5.999694 4.047450 2.083673 11 C 6.607532 3.972862 5.090479 3.778000 1.344266 12 C 4.096359 3.021122 5.802260 2.419220 1.447538 13 C 4.035563 2.884138 4.879367 1.404334 2.488523 14 C 2.848832 2.997868 5.891209 2.441216 3.846202 15 C 3.717735 3.809325 5.631863 2.953389 5.045489 16 C 1.733371 4.214861 7.179057 2.944598 4.279253 17 C 1.718069 6.317904 9.539650 4.986073 5.938746 18 C 2.539665 6.326328 8.791305 4.078899 5.341670 19 C 8.191774 11.531967 12.235140 7.952694 9.112549 20 C 3.986150 7.606788 9.483336 4.745804 6.033986 21 C 4.704410 8.679445 10.821088 6.055620 7.003126 22 C 6.078716 9.901801 11.612038 6.936523 7.901549 23 C 6.760751 10.171897 11.197714 6.738390 7.949476 24 C 6.292547 9.279697 9.911118 5.592433 7.110391 25 C 4.975528 7.966974 8.982779 4.463929 6.104063 26 C 5.264965 2.373995 3.622696 2.358615 2.976964 27 C 6.429311 3.622536 2.346879 2.646028 3.597259 28 C 7.599602 4.074951 1.344737 4.030303 4.596871 29 C 7.843126 3.614800 2.351431 4.943922 5.070071 30 C 6.923237 2.342292 3.608099 4.795643 4.648468 31 C 5.599387 1.354712 4.065252 3.684867 3.639270 32 H 8.067305 6.891105 6.626720 4.774076 3.125253 33 H 6.766833 3.347161 4.892682 4.257461 2.133258 34 H 4.128512 4.781992 5.735684 0.974172 3.236108 35 H 2.848592 2.275284 6.230479 3.357364 4.115248 36 H 2.454011 7.228611 10.618496 6.048638 6.864021 37 H 4.432416 8.683292 11.343821 6.556842 7.249592 38 H 6.777502 10.756105 12.651120 7.953393 8.739313 39 H 7.115045 9.725043 9.756062 5.781408 7.442421 40 H 4.914919 7.361409 7.990855 3.628418 5.628275 41 H 6.571779 4.511272 2.587184 2.247401 3.718514 42 H 8.877308 4.500972 2.596280 5.987317 6.031975 43 H 7.362399 2.555052 4.506448 5.765065 5.382066 44 H 4.131437 2.333071 6.145369 3.360450 2.075465 45 H 3.541308 3.867522 6.737423 2.709947 2.045606 46 H 4.208553 4.652416 5.517230 2.615184 5.169235 47 H 3.467404 4.385054 6.609641 3.938038 5.954670 48 H 4.613144 3.475258 4.914446 3.347526 5.237817 6 7 8 9 10 6 N 0.000000 7 N 2.261321 0.000000 8 N 4.471097 6.430081 0.000000 9 N 9.126619 11.223797 7.624444 0.000000 10 C 1.320037 1.359442 5.757220 9.913665 0.000000 11 C 2.203452 1.321397 5.648791 11.281592 2.088131 12 C 2.437907 3.601954 3.345324 9.962359 3.474725 13 C 3.300946 4.375607 2.955863 9.968004 4.273124 14 C 4.630129 5.868085 2.474419 10.036902 5.726410 15 C 5.748124 6.878294 3.182432 10.375478 6.760787 16 C 4.755442 6.435861 1.302891 8.885140 6.014327 17 C 6.081183 8.070232 2.305129 7.760299 7.399305 18 C 5.278214 7.382669 1.379643 6.862140 6.585040 19 C 8.204163 10.357453 6.482195 1.159830 9.076396 20 C 5.642573 7.870192 2.463317 5.387535 6.872826 21 C 6.527370 8.778796 3.726327 4.831197 7.719712 22 C 7.234799 9.490193 4.871039 3.508663 8.321129 23 C 7.159129 9.373888 5.079612 2.595311 8.150765 24 C 6.359723 8.525796 4.247542 3.509393 7.349002 25 C 5.550407 7.734956 2.868459 4.832156 6.669633 26 C 3.994947 4.276700 4.420947 11.309285 4.591421 27 C 4.335497 4.331848 5.188034 11.483547 4.666972 28 C 5.397741 4.862330 6.539108 12.798203 5.478738 29 C 6.091547 5.321072 7.209237 13.882899 6.156700 30 C 5.855048 5.272376 6.682146 13.748294 6.099390 31 C 4.875215 4.768939 5.351386 12.526722 5.365538 32 H 2.099246 2.151314 6.390798 9.632722 1.080819 33 H 3.231606 2.148634 6.123369 12.218351 3.147729 34 H 3.263614 5.011615 1.927928 8.129907 4.385418 35 H 5.106356 6.101947 3.316539 10.930940 6.141939 36 H 6.952752 8.968076 3.347874 7.718491 8.260023 37 H 6.892655 9.098765 4.065752 5.634857 8.110414 38 H 8.053219 10.292536 5.827908 3.491090 9.109597 39 H 6.621085 8.673687 4.887686 3.492365 7.488027 40 H 5.162796 7.232242 2.525351 5.645727 6.252469 41 H 4.127788 4.409890 4.938387 10.682779 4.473118 42 H 7.027709 6.028017 8.283965 14.885475 6.964622 43 H 6.654010 5.950347 7.440808 14.657810 6.873044 44 H 3.262290 3.969334 4.037258 10.875508 4.124865 45 H 2.521366 4.195811 2.736913 9.113738 3.755225 46 H 5.644414 6.908437 3.002413 9.651946 6.641808 47 H 6.655794 7.875237 3.486564 10.576233 7.731746 48 H 6.075178 6.861235 4.184978 11.331885 6.939208 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345470 1.553560 0.000000 14 C 4.760682 2.549368 1.563856 0.000000 15 C 5.838862 3.921351 2.560210 1.535516 0.000000 16 C 5.442678 2.967930 2.521234 1.506463 2.487528 17 C 7.220302 4.774703 4.810333 3.917144 4.684089 18 C 6.667106 4.355005 4.256426 3.668949 4.359825 19 C 10.327598 8.891801 8.889453 8.909635 9.277405 20 C 7.370546 5.318432 5.261454 4.931484 5.495281 21 C 8.339259 6.338343 6.492130 6.137616 6.787256 22 C 9.209764 7.409952 7.554232 7.334108 7.902694 23 C 9.212871 7.603417 7.588067 7.528283 7.942780 24 C 8.345529 6.779592 6.570031 6.589317 6.879450 25 C 7.381608 5.594348 5.322416 5.229914 5.568349 26 C 3.218290 2.512384 1.526216 2.538074 3.003636 27 C 3.604373 3.567593 2.533092 3.629259 3.682439 28 C 4.236534 4.702385 3.806421 4.779007 4.685251 29 C 4.540062 5.064202 4.350954 5.133791 5.126506 30 C 4.234105 4.383340 3.849060 4.427624 4.659263 31 C 3.577155 3.107898 2.563006 3.125064 3.625360 32 H 3.131742 4.461323 5.201037 6.635857 7.615280 33 H 1.080481 2.855222 3.537853 4.813283 5.837774 34 H 4.371142 2.654334 1.924561 2.489225 3.077216 35 H 4.873951 2.750359 2.166514 1.092136 2.154572 36 H 8.144380 5.732737 5.869361 4.953825 5.684000 37 H 8.577709 6.487576 6.781253 6.303487 7.067182 38 H 10.037562 8.262305 8.510640 8.263540 8.883142 39 H 8.598816 7.242854 6.914785 7.064614 7.216579 40 H 6.848913 5.128735 4.619392 4.608395 4.789656 41 H 3.910066 3.807490 2.725253 3.871174 3.833239 42 H 5.363584 6.108766 5.433804 6.185474 6.094429 43 H 4.889642 5.066422 4.698337 5.102176 5.372333 44 H 2.734610 1.090390 2.190285 2.808445 4.227280 45 H 3.309234 1.090326 2.180518 2.761511 4.198265 46 H 6.021948 4.220151 2.781454 2.169406 1.092019 47 H 6.795429 4.715566 3.510939 2.171637 1.092362 48 H 5.800503 4.242480 2.824785 2.173963 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431364 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735002 6.613751 5.702315 0.000000 20 C 3.596563 2.537528 1.474691 4.227706 0.000000 21 C 4.716957 3.034811 2.503553 3.719631 1.400220 22 C 5.972930 4.411655 3.775474 2.453568 2.420869 23 C 6.316491 5.202780 4.266841 1.435481 2.792225 24 C 5.538425 4.939315 3.764781 2.453886 2.420966 25 C 4.155795 3.756615 2.486836 3.720235 1.399825 26 C 3.866621 6.243149 5.748849 10.259887 6.750078 27 C 4.882318 7.241212 6.555593 10.499961 7.364990 28 C 6.138001 8.535027 7.909623 11.835950 8.746535 29 C 6.585695 8.991322 8.551646 12.881125 9.539865 30 C 5.874060 8.213798 7.955386 12.695025 9.080196 31 C 4.527618 6.847957 6.598191 11.452074 7.747489 32 H 6.810104 8.017902 7.115278 8.890710 7.194306 33 H 5.698013 7.609681 7.193099 11.233219 8.048777 34 H 2.454468 4.196843 3.177043 7.072802 3.773546 35 H 2.120025 4.267149 4.329060 9.790251 5.699076 36 H 3.489784 1.079772 2.208710 6.611333 2.939981 37 H 4.822896 2.753574 2.729183 4.584798 2.161085 38 H 6.859607 5.077233 4.648681 2.675228 3.403699 39 H 6.179885 5.875681 4.633389 2.675754 3.403951 40 H 3.778464 4.022956 2.686428 4.593757 2.150868 41 H 4.904312 7.144027 6.284336 9.742287 6.906697 42 H 7.650909 10.059142 9.629508 13.899854 10.611795 43 H 6.517565 8.772644 8.654715 13.586549 9.854586 44 H 3.356881 5.096173 4.951611 9.788361 6.059751 45 H 2.578823 3.930221 3.508477 8.030190 4.422991 46 H 2.771844 4.806152 4.202750 8.590945 5.103229 47 H 2.697488 4.501123 4.416725 9.468387 5.611645 48 H 3.440344 5.716529 5.412647 10.250078 6.538699 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407646 1.399662 0.000000 24 C 2.789119 2.426579 1.399113 0.000000 25 C 2.414316 2.789101 2.407620 1.386128 0.000000 26 C 8.006310 9.043030 8.998946 7.905666 6.703343 27 C 8.679770 9.582237 9.339070 8.133311 7.057936 28 C 10.062971 10.965576 10.699685 9.473815 8.422813 29 C 10.818797 11.821083 11.682096 10.511721 9.379236 30 C 10.293919 11.396712 11.420293 10.344023 9.121965 31 C 8.937348 10.064544 10.148242 9.122563 7.868134 32 H 7.952119 8.385377 8.109669 7.361074 6.873174 33 H 9.046265 10.004232 10.065971 9.180725 8.133544 34 H 5.092798 5.979279 5.819150 4.709969 3.527815 35 H 6.793350 8.061473 8.385833 7.534753 6.162471 36 H 2.942572 4.261896 5.272332 5.281345 4.281186 37 H 1.084411 2.133434 3.385716 3.873293 3.401894 38 H 2.146911 1.083867 2.157470 3.408326 3.872943 39 H 3.873094 3.408438 2.156914 1.083982 2.147664 40 H 3.395595 3.872653 3.390811 2.142500 1.083569 41 H 8.240181 9.027725 8.652613 7.394109 6.420561 42 H 11.896818 12.887970 12.721002 11.530995 10.420421 43 H 11.021273 12.176235 12.283200 11.253297 9.998511 44 H 6.997116 8.149445 8.469809 7.717745 6.493569 45 H 5.341391 6.428993 6.724694 6.024190 4.851275 46 H 6.461956 7.449091 7.319511 6.159798 4.928321 47 H 6.816966 7.974482 8.117380 7.144851 5.828522 48 H 7.844285 8.946448 8.938398 7.824998 6.542886 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825143 2.428874 1.384963 0.000000 30 C 2.442993 2.785982 2.380799 1.390396 0.000000 31 C 1.394873 2.378971 2.720552 2.394032 1.384297 32 H 5.561919 5.495503 6.274113 7.041927 7.094919 33 H 3.048199 3.539673 3.914536 3.897760 3.446191 34 H 3.196838 3.609065 4.993437 5.876960 5.635023 35 H 2.758243 4.039949 4.998488 5.055451 4.099240 36 H 7.296779 8.316390 9.605160 10.031064 9.209047 37 H 8.304771 9.118915 10.487697 11.129114 10.479914 38 H 10.014354 10.598363 11.982567 12.807927 12.337834 39 H 8.132868 8.176115 9.463627 10.594366 10.568270 40 H 5.898880 6.138689 7.481869 8.487230 8.320991 41 H 2.145984 1.081634 2.146038 3.402907 3.867510 42 H 3.908120 3.404803 2.147614 1.083161 2.162272 43 H 3.410092 3.868881 3.377352 2.162253 1.083392 44 H 2.752013 3.992036 4.927467 4.986626 4.058113 45 H 3.461332 4.469249 5.690134 6.121486 5.430702 46 H 3.332369 3.678452 4.770896 5.476434 5.248619 47 H 4.010336 4.743117 5.667003 5.990334 5.425996 48 H 2.668859 3.205890 3.956883 4.271331 3.876165 31 32 33 34 35 31 C 0.000000 32 H 6.402683 0.000000 33 H 2.984614 4.162570 0.000000 34 H 4.434897 5.021212 4.936307 0.000000 35 H 2.823602 7.125720 4.719622 3.491904 0.000000 36 H 7.845573 8.831661 8.538791 5.237007 5.212239 37 H 9.101227 8.409931 9.218417 5.623271 6.806153 38 H 10.991051 9.131709 10.836238 7.000001 8.928292 39 H 9.423227 7.409056 9.460382 4.996402 8.072315 40 H 7.125136 6.520612 7.560812 2.753134 5.623824 41 H 3.366998 5.156431 4.121598 3.169295 4.522479 42 H 3.386794 7.800778 4.659786 6.930345 6.062774 43 H 2.135573 7.887651 3.963438 6.556611 4.571918 44 H 2.820960 5.160793 2.697720 3.633238 2.563447 45 H 4.113576 4.604325 3.797369 2.539276 3.069940 46 H 4.259107 7.388544 6.178372 2.649067 3.061379 47 H 4.433046 8.585731 6.758511 3.890592 2.512764 48 H 3.077192 7.833896 5.640360 3.743948 2.474057 36 37 38 39 40 36 H 0.000000 37 H 2.336558 0.000000 38 H 4.726915 2.457517 0.000000 39 H 6.291734 4.957233 4.303259 0.000000 40 H 4.747356 4.297985 4.956503 2.472227 0.000000 41 H 8.219764 8.790845 10.066163 7.334410 5.456598 42 H 11.094995 12.212187 13.879313 11.572896 9.508723 43 H 9.718820 11.123544 13.085573 11.529963 9.239091 44 H 5.986323 7.000445 8.945710 8.242394 6.075830 45 H 4.835799 5.446919 7.241070 6.598804 4.560794 46 H 5.817022 6.899435 8.476076 6.381070 4.040932 47 H 5.393092 7.007422 8.908369 7.555893 5.157696 48 H 6.714340 8.125931 9.936982 8.086114 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518630 0.000000 44 H 4.474795 5.983547 4.537959 0.000000 45 H 4.538606 7.176641 6.087131 1.772037 0.000000 46 H 3.518030 6.436377 6.083094 4.762108 4.410749 47 H 4.911952 6.909866 6.006492 4.907680 4.852633 48 H 3.563823 5.172628 4.574445 4.424461 4.755961 46 47 48 46 H 0.000000 47 H 1.775998 0.000000 48 H 1.774568 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319482 0.0729770 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4895293083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4470737392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000047 -0.000006 0.000017 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3091 1623. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1332 711. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 0.000001257 0.000001293 2 9 0.000000011 0.000002496 0.000001818 3 9 -0.000002812 -0.000000156 0.000000255 4 8 -0.000002196 0.000000920 -0.000002430 5 7 0.000001575 -0.000004198 -0.000001465 6 7 0.000000697 -0.000000336 -0.000002267 7 7 0.000001400 -0.000003493 -0.000001400 8 7 -0.000000483 -0.000000915 0.000003500 9 7 0.000001094 -0.000003493 -0.000000992 10 6 0.000002385 -0.000000812 0.000002452 11 6 0.000001632 0.000002277 0.000000368 12 6 0.000001742 0.000002042 0.000001895 13 6 0.000003848 -0.000000816 0.000000535 14 6 -0.000002037 0.000001363 0.000000693 15 6 -0.000001291 0.000001787 0.000000738 16 6 -0.000001137 -0.000000856 0.000000163 17 6 0.000000734 0.000001291 0.000001710 18 6 0.000000311 0.000000694 -0.000002251 19 6 -0.000002772 -0.000001784 -0.000003539 20 6 -0.000001001 0.000000798 -0.000000244 21 6 0.000000060 -0.000000334 -0.000000317 22 6 0.000002279 -0.000002129 -0.000000707 23 6 0.000000818 -0.000001705 -0.000000836 24 6 -0.000000536 -0.000002406 0.000001123 25 6 -0.000000608 -0.000000739 -0.000001380 26 6 -0.000000069 0.000001074 -0.000000806 27 6 -0.000001355 0.000000867 -0.000000497 28 6 0.000002005 -0.000000930 -0.000000829 29 6 -0.000002351 0.000001070 0.000000998 30 6 -0.000000431 0.000001540 0.000000518 31 6 0.000001069 0.000001617 0.000000389 32 1 0.000002485 -0.000002791 -0.000001223 33 1 0.000001287 -0.000000673 0.000000264 34 1 -0.000001167 0.000000329 -0.000000055 35 1 0.000000162 0.000001322 0.000000523 36 1 0.000000326 0.000001581 0.000001131 37 1 0.000001215 -0.000000025 -0.000000102 38 1 0.000001179 -0.000001226 -0.000000818 39 1 -0.000001455 -0.000002026 -0.000001280 40 1 -0.000001445 -0.000000854 -0.000000822 41 1 -0.000001024 -0.000000499 -0.000000479 42 1 -0.000000690 0.000000806 -0.000000004 43 1 0.000000063 0.000001589 0.000001381 44 1 0.000001157 0.000000436 0.000000613 45 1 0.000001095 0.000001032 0.000000507 46 1 -0.000001558 0.000000627 0.000000125 47 1 -0.000002089 0.000002091 0.000000746 48 1 -0.000001832 0.000002290 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004198 RMS 0.000001503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003821 RMS 0.000000759 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= 4.52D-10 DEPred=-1.84D-11 R=-2.46D+01 Trust test=-2.46D+01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 Eigenvalues --- 0.00014 0.00179 0.00295 0.00429 0.00501 Eigenvalues --- 0.00599 0.00833 0.00963 0.01297 0.01330 Eigenvalues --- 0.01583 0.01706 0.01797 0.01841 0.01934 Eigenvalues --- 0.02095 0.02109 0.02143 0.02157 0.02185 Eigenvalues --- 0.02188 0.02226 0.02233 0.02236 0.02262 Eigenvalues --- 0.02313 0.02319 0.02404 0.02452 0.02622 Eigenvalues --- 0.02701 0.03055 0.03615 0.03951 0.04444 Eigenvalues --- 0.04812 0.04987 0.05234 0.05373 0.05594 Eigenvalues --- 0.05905 0.05976 0.06351 0.06655 0.07318 Eigenvalues --- 0.07669 0.08202 0.08353 0.08514 0.11740 Eigenvalues --- 0.12415 0.13460 0.13782 0.14364 0.14801 Eigenvalues --- 0.15316 0.15576 0.15636 0.15850 0.15915 Eigenvalues --- 0.15994 0.16009 0.16059 0.16812 0.17291 Eigenvalues --- 0.18212 0.18838 0.19767 0.20487 0.20898 Eigenvalues --- 0.21273 0.21735 0.22119 0.22573 0.22940 Eigenvalues --- 0.23201 0.23367 0.24106 0.24190 0.24616 Eigenvalues --- 0.24904 0.25124 0.25477 0.26225 0.27068 Eigenvalues --- 0.28505 0.28869 0.29245 0.30164 0.31125 Eigenvalues --- 0.31261 0.31777 0.32264 0.33725 0.34433 Eigenvalues --- 0.34496 0.34788 0.34961 0.34996 0.35351 Eigenvalues --- 0.35403 0.35506 0.35532 0.35597 0.35617 Eigenvalues --- 0.35727 0.35969 0.36040 0.36617 0.37121 Eigenvalues --- 0.37617 0.38162 0.39011 0.40126 0.41338 Eigenvalues --- 0.42104 0.43069 0.43803 0.44183 0.45064 Eigenvalues --- 0.45456 0.46154 0.46796 0.47089 0.47512 Eigenvalues --- 0.48377 0.48841 0.49378 0.49799 0.50706 Eigenvalues --- 0.53144 0.54078 0.54188 0.54692 0.59518 Eigenvalues --- 0.61394 0.65574 1.27726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-2.74675492D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01442 0.18822 0.38682 0.39973 0.01081 Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65381 0.00000 -0.00001 0.00000 -0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 -0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60715 0.00000 -0.00001 0.00000 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00001 0.00000 0.00001 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84680 0.00000 0.00001 0.00000 0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71267 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 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-3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.816744D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992871 7.927249 6.676613 2 9 0 -2.008224 10.811960 2.835793 3 9 0 2.410641 9.471202 -0.001271 4 8 0 1.072973 8.393581 4.469781 5 7 0 1.117561 11.168653 5.085055 6 7 0 2.150450 10.905427 5.917314 7 7 0 2.702087 12.547895 4.464193 8 7 0 -0.511189 7.358214 6.486001 9 7 0 3.789613 4.282774 11.979357 10 6 0 3.071521 11.757050 5.506386 11 6 0 1.466686 12.143153 4.227432 12 6 0 -0.104996 10.395906 5.144847 13 6 0 -0.064654 9.168949 4.192744 14 6 0 -1.365127 8.318994 4.371651 15 6 0 -1.373252 7.103717 3.433122 16 6 0 -1.499129 7.858963 5.799886 17 6 0 -2.209188 7.235605 8.040150 18 6 0 -0.890800 7.007280 7.765120 19 6 0 2.997901 4.745127 11.268985 20 6 0 0.109870 6.429483 8.681375 21 6 0 -0.108311 6.399057 10.064157 22 6 0 0.832877 5.844386 10.916444 23 6 0 2.017666 5.317003 10.389952 24 6 0 2.251530 5.349770 9.010914 25 6 0 1.300904 5.903266 8.167524 26 6 0 0.061705 9.652647 2.750727 27 6 0 1.187191 9.326288 1.996228 28 6 0 1.312090 9.800867 0.700738 29 6 0 0.351361 10.601340 0.105448 30 6 0 -0.777137 10.933126 0.846803 31 6 0 -0.900396 10.457877 2.141107 32 1 0 4.041866 11.814038 5.978988 33 1 0 0.798884 12.522199 3.467298 34 1 0 0.906309 7.948041 5.319917 35 1 0 -2.219949 8.956327 4.135332 36 1 0 -2.757671 7.021924 8.945366 37 1 0 -1.011554 6.826223 10.485616 38 1 0 0.658287 5.826287 11.986003 39 1 0 3.170404 4.941419 8.606025 40 1 0 1.475853 5.925018 7.098393 41 1 0 1.960864 8.706610 2.429081 42 1 0 0.483667 10.955183 -0.909702 43 1 0 -1.560767 11.556275 0.432862 44 1 0 -0.945941 11.045308 4.899817 45 1 0 -0.211071 10.061043 6.177041 46 1 0 -0.493682 6.482371 3.614207 47 1 0 -2.269515 6.501845 3.599605 48 1 0 -1.364700 7.426087 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903365 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649586 4.244084 4.789670 0.000000 5 N 5.471326 3.867421 5.515806 2.842811 0.000000 6 N 5.991647 5.176783 6.095437 3.092843 1.352332 7 N 7.660138 5.277517 5.430595 4.462328 2.190547 8 N 2.553210 5.243424 7.422029 2.765265 4.374349 9 N 9.348977 12.643177 13.128473 8.981792 10.103790 10 C 7.267301 5.816277 5.999680 4.047428 2.083672 11 C 6.607570 3.972875 5.090413 3.777967 1.344267 12 C 4.096388 3.021111 5.802245 2.419221 1.447536 13 C 4.035576 2.884140 4.879366 1.404329 2.488507 14 C 2.848835 2.997884 5.891218 2.441213 3.846199 15 C 3.717742 3.809338 5.631863 2.953375 5.045467 16 C 1.733372 4.214880 7.179070 2.944605 4.279264 17 C 1.718070 6.317914 9.539663 4.986083 5.938747 18 C 2.539664 6.326333 8.791317 4.078907 5.341656 19 C 8.191772 11.531976 12.235168 7.952718 9.112538 20 C 3.986148 7.606790 9.483351 4.745816 6.033962 21 C 4.704414 8.679437 10.821093 6.055625 7.003090 22 C 6.078720 9.901796 11.612047 6.936533 7.901517 23 C 6.760751 10.171906 11.197737 6.738412 7.949461 24 C 6.292543 9.279717 9.911155 5.592465 7.110391 25 C 4.975523 7.966992 8.982811 4.463958 6.104059 26 C 5.264980 2.373994 3.622695 2.358613 2.976943 27 C 6.429325 3.622536 2.346878 2.646026 3.597222 28 C 7.599619 4.074954 1.344734 4.030300 4.596837 29 C 7.843141 3.614801 2.351432 4.943918 5.070049 30 C 6.923255 2.342293 3.608099 4.795641 4.648456 31 C 5.599405 1.354713 4.065252 3.684864 3.639256 32 H 8.067300 6.891112 6.626709 4.774050 3.125251 33 H 6.766881 3.347174 4.892578 4.257416 2.133256 34 H 4.128518 4.781988 5.735684 0.974173 3.236067 35 H 2.848599 2.275303 6.230486 3.357361 4.115257 36 H 2.454011 7.228618 10.618509 6.048647 6.864021 37 H 4.432424 8.683274 11.343815 6.556838 7.249544 38 H 6.777509 10.756095 12.651123 7.953399 8.739273 39 H 7.115038 9.725072 9.756112 5.781449 7.442435 40 H 4.914908 7.361437 7.990900 3.628459 5.628287 41 H 6.571789 4.511271 2.587183 2.247397 3.718469 42 H 8.877323 4.500973 2.596281 5.987313 6.031957 43 H 7.362416 2.555053 4.506449 5.765062 5.382062 44 H 4.131491 2.333044 6.145333 3.360446 2.075468 45 H 3.541336 3.867503 6.737421 2.709969 2.045605 46 H 4.208557 4.652430 5.517235 2.615175 5.169211 47 H 3.467418 4.385062 6.609633 3.938032 5.954658 48 H 4.613150 3.475256 4.914432 3.347495 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471068 6.430057 0.000000 9 N 9.126595 11.223752 7.624446 0.000000 10 C 1.320036 1.359442 5.757188 9.913617 0.000000 11 C 2.203452 1.321396 5.648784 11.281573 2.088132 12 C 2.437899 3.601952 3.345334 9.962373 3.474721 13 C 3.300936 4.375593 2.955872 9.968019 4.273116 14 C 4.630118 5.868083 2.474427 10.036912 5.726403 15 C 5.748102 6.878268 3.182451 10.375501 6.760764 16 C 4.755434 6.435866 1.302893 8.885143 6.014322 17 C 6.081157 8.070224 2.305128 7.760295 7.399278 18 C 5.278175 7.382639 1.379639 6.862142 6.584996 19 C 8.204136 10.357407 6.482196 1.159830 9.076344 20 C 5.642524 7.870145 2.463315 5.387536 6.872766 21 C 6.527303 8.778732 3.726324 4.831196 7.719631 22 C 7.234738 9.490127 4.871038 3.508660 8.321049 23 C 7.159093 9.373839 5.079614 2.595309 8.150708 24 C 6.359709 8.525765 4.247546 3.509392 7.348968 25 C 5.550386 7.734925 2.868462 4.832156 6.669597 26 C 3.994944 4.276685 4.420962 11.309307 4.591422 27 C 4.335488 4.331803 5.188051 11.483575 4.666960 28 C 5.397736 4.862288 6.539126 12.798230 5.478731 29 C 6.091549 5.321057 7.209252 13.882923 6.156709 30 C 5.855051 5.272381 6.682162 13.748314 6.099405 31 C 4.875213 4.768940 5.351401 12.526740 5.365545 32 H 2.099246 2.151315 6.390754 9.632652 1.080819 33 H 3.231604 2.148637 6.123366 12.218336 3.147732 34 H 3.263572 5.011560 1.927939 8.129930 4.385369 35 H 5.106353 6.101963 3.316545 10.930949 6.141946 36 H 6.952722 8.968067 3.347873 7.718483 8.259993 37 H 6.892573 9.098692 4.065747 5.634856 8.110320 38 H 8.053149 10.292461 5.827907 3.491085 9.109506 39 H 6.621092 8.673671 4.887691 3.492363 7.488015 40 H 5.162800 7.232230 2.525353 5.645729 6.252459 41 H 4.127772 4.409826 4.938402 10.682809 4.473091 42 H 7.027715 6.028007 8.283981 14.885501 6.964636 43 H 6.654017 5.950367 7.440821 14.657828 6.873067 44 H 3.262285 3.969337 4.037283 10.875533 4.124864 45 H 2.521354 4.195804 2.736935 9.113765 3.755214 46 H 5.644392 6.908401 3.002434 9.651972 6.641781 47 H 6.655779 7.875218 3.486597 10.576273 7.731731 48 H 6.075139 6.861187 4.184989 11.331904 6.939169 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345459 1.553561 0.000000 14 C 4.760688 2.549378 1.563860 0.000000 15 C 5.838843 3.921350 2.560202 1.535514 0.000000 16 C 5.442697 2.967956 2.521247 1.506466 2.487532 17 C 7.220311 4.774715 4.810340 3.917149 4.684111 18 C 6.667095 4.355009 4.256430 3.668952 4.359847 19 C 10.327578 8.891813 8.889467 8.909644 9.277428 20 C 7.370521 5.318431 5.261458 4.931490 5.495307 21 C 8.339221 6.338330 6.492126 6.137619 6.787286 22 C 9.209726 7.409944 7.554232 7.334114 7.902723 23 C 9.212848 7.603426 7.588078 7.528293 7.942805 24 C 8.345522 6.779615 6.570053 6.589330 6.879472 25 C 7.381599 5.594368 5.322435 5.229925 5.568371 26 C 3.218267 2.512376 1.526219 2.538085 3.003633 27 C 3.604319 3.567581 2.533092 3.629270 3.682438 28 C 4.236481 4.702373 3.806423 4.779021 4.685253 29 C 4.540032 5.064189 4.350954 5.133802 5.126506 30 C 4.234095 4.383328 3.849062 4.427637 4.659267 31 C 3.577147 3.107886 2.563009 3.125079 3.625366 32 H 3.131744 4.461317 5.201026 6.635845 7.615251 33 H 1.080481 2.855222 3.537832 4.813287 5.837747 34 H 4.371099 2.654324 1.924553 2.489224 3.077219 35 H 4.873974 2.750370 2.166518 1.092136 2.154567 36 H 8.144389 5.732746 5.869367 4.953831 5.684025 37 H 8.577662 6.487549 6.781240 6.303487 7.067213 38 H 10.037516 8.262290 8.510636 8.263544 8.883173 39 H 8.598820 7.242888 6.914814 7.064629 7.216597 40 H 6.848920 5.128769 4.619420 4.608407 4.789671 41 H 3.910001 3.807477 2.725250 3.871180 3.833235 42 H 5.363557 6.108754 5.433805 6.185484 6.094428 43 H 4.889648 5.066412 4.698339 5.102187 5.372335 44 H 2.734617 1.090390 2.190284 2.808463 4.227284 45 H 3.309234 1.090326 2.180528 2.761524 4.198277 46 H 6.021922 4.220154 2.781452 2.169407 1.092019 47 H 6.795419 4.715573 3.510935 2.171636 1.092362 48 H 5.800460 4.242457 2.824758 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735004 6.613746 5.702315 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716959 3.034815 2.503557 3.719630 1.400220 22 C 5.972934 4.411657 3.775477 2.453565 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538429 4.939309 3.764782 2.453884 2.420968 25 C 4.155797 3.756608 2.486834 3.720234 1.399825 26 C 3.866636 6.243160 5.748858 10.259908 6.750088 27 C 4.882332 7.241225 6.555605 10.499987 7.365004 28 C 6.138017 8.535042 7.909636 11.835975 8.746550 29 C 6.585709 8.991333 8.551655 12.881147 9.539876 30 C 5.874077 8.213810 7.955394 12.695043 9.080204 31 C 4.527637 6.847969 6.598199 11.452090 7.747496 32 H 6.810089 8.017862 7.115221 8.890637 7.194229 33 H 5.698035 7.609701 7.193096 11.233203 8.048760 34 H 2.454473 4.196851 3.177051 7.072823 3.773558 35 H 2.120030 4.267154 4.329062 9.790258 5.699079 36 H 3.489786 1.079773 2.208711 6.611325 2.939978 37 H 4.822898 2.753584 2.729187 4.584796 2.161083 38 H 6.859611 5.077239 4.648685 2.675222 3.403700 39 H 6.179888 5.875672 4.633388 2.675751 3.403951 40 H 3.778463 4.022944 2.686422 4.593757 2.150866 41 H 4.904322 7.144038 6.284347 9.742314 6.906712 42 H 7.650923 10.059154 9.629518 13.899876 10.611806 43 H 6.517581 8.772654 8.654722 13.586565 9.854592 44 H 3.356924 5.096207 4.951633 9.788384 6.059766 45 H 2.578855 3.930235 3.508488 8.030215 4.422999 46 H 2.771845 4.806173 4.202774 8.590972 5.103260 47 H 2.697499 4.501164 4.416767 9.468427 5.611692 48 H 3.440343 5.716547 5.412662 10.250097 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006311 9.043035 8.998964 7.905696 6.703369 27 C 8.679774 9.582245 9.339093 8.133347 7.057967 28 C 10.062975 10.965584 10.699708 9.473850 8.422845 29 C 10.818797 11.821087 11.682115 10.511753 9.379264 30 C 10.293917 11.396714 11.420309 10.344051 9.121990 31 C 8.937345 10.064545 10.148257 9.122589 7.868157 32 H 7.952018 8.385274 8.109590 7.361021 6.873121 33 H 9.046238 10.004206 10.065954 9.180719 8.133537 34 H 5.092801 5.979287 5.819170 4.709999 3.527843 35 H 6.793350 8.061476 8.385841 7.534764 6.162480 36 H 2.942578 4.261899 5.272327 5.281335 4.281176 37 H 1.084410 2.133435 3.385716 3.873291 3.401891 38 H 2.146912 1.083867 2.157466 3.408321 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147665 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240186 9.027735 8.652637 7.394145 6.420593 42 H 11.896819 12.887975 12.721022 11.531028 10.420449 43 H 11.021269 12.176235 12.283214 11.253323 9.998533 44 H 6.997119 8.149453 8.469830 7.717778 6.493598 45 H 5.341382 6.428994 6.724716 6.024228 4.851309 46 H 6.461990 7.449124 7.319540 6.159823 4.928346 47 H 6.817023 7.974536 8.117425 7.144886 5.828557 48 H 7.844307 8.946470 8.938419 7.825017 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785981 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561920 5.495493 6.274109 7.041941 7.094937 33 H 3.048152 3.539587 3.914445 3.897693 3.446156 34 H 3.196838 3.609067 4.993439 5.876959 5.635022 35 H 2.758249 4.039956 4.998498 5.055460 4.099252 36 H 7.296789 8.316402 9.605174 10.031074 9.209057 37 H 8.304761 9.118909 10.487691 11.129103 10.479901 38 H 10.014353 10.598366 11.982569 12.807924 12.337830 39 H 8.132908 8.176162 9.463674 10.594409 10.568309 40 H 5.898918 6.138734 7.481912 8.487269 8.321027 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868879 3.377354 2.162253 1.083391 44 H 2.751989 3.992006 4.927434 4.986590 4.058079 45 H 3.461332 4.469251 5.690132 6.121478 5.430691 46 H 3.332372 3.678458 4.770905 5.476439 5.248628 47 H 4.010329 4.743112 5.666999 5.990324 5.425989 48 H 2.668832 3.205870 3.956870 4.271316 3.876154 31 32 33 34 35 31 C 0.000000 32 H 6.402691 0.000000 33 H 2.984587 4.162573 0.000000 34 H 4.434894 5.021157 4.936260 0.000000 35 H 2.823616 7.125721 4.719647 3.491901 0.000000 36 H 7.845583 8.831617 8.538814 5.237015 5.212243 37 H 9.101214 8.409819 9.218385 5.623266 6.806149 38 H 10.991046 9.131594 10.836206 7.000005 8.928294 39 H 9.423263 7.409025 9.460383 4.996439 8.072328 40 H 7.125170 6.520586 7.560816 2.753176 5.623835 41 H 3.366997 5.156405 4.121506 3.169297 4.522482 42 H 3.386794 7.800798 4.659723 6.930344 6.062783 43 H 2.135572 7.887677 3.963428 6.556609 4.571929 44 H 2.820928 5.160792 2.697727 3.633233 2.563470 45 H 4.113564 4.604312 3.797369 2.539287 3.069945 46 H 4.259118 7.388508 6.178336 2.649077 3.061377 47 H 4.433045 8.585708 6.758494 3.890606 2.512756 48 H 3.077181 7.833853 5.640304 3.743937 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726923 2.457520 0.000000 39 H 6.291720 4.957230 4.303252 0.000000 40 H 4.747340 4.297981 4.956500 2.472231 0.000000 41 H 8.219775 8.790840 10.066167 7.334459 5.456644 42 H 11.095006 12.212176 13.879311 11.572941 9.508763 43 H 9.718829 11.123528 13.085566 11.529999 9.239124 44 H 5.986355 7.000438 8.945712 8.242435 6.075870 45 H 4.835807 5.446893 7.241062 6.598855 4.560844 46 H 5.817046 6.899470 8.476111 6.381090 4.040948 47 H 5.393138 7.007484 8.908427 7.555918 5.157716 48 H 6.714362 8.125952 9.937005 8.086130 5.700465 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474769 5.983512 4.537928 0.000000 45 H 4.538611 7.176634 6.087117 1.772037 0.000000 46 H 3.518033 6.436381 6.083102 4.762114 4.410769 47 H 4.911947 6.909854 6.006483 4.907694 4.852655 48 H 3.563801 5.172614 4.574435 4.424438 4.755951 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 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 3126.4899791473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475235241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000044 0.000002 -0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3091 1623. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3078 1617. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 0.000001661 0.000001283 2 9 0.000000318 0.000001953 0.000001245 3 9 -0.000001568 -0.000000329 -0.000000672 4 8 -0.000000865 -0.000000522 -0.000000315 5 7 0.000000554 -0.000000606 0.000000014 6 7 0.000001620 -0.000000654 -0.000000905 7 7 0.000002120 -0.000001360 -0.000000185 8 7 -0.000000387 0.000000479 -0.000000649 9 7 -0.000000135 -0.000003043 -0.000002003 10 6 0.000002957 -0.000001886 -0.000000205 11 6 0.000001230 -0.000000900 0.000000275 12 6 0.000001477 0.000000415 0.000000384 13 6 -0.000000207 0.000000445 0.000000625 14 6 -0.000000214 0.000001276 0.000000622 15 6 -0.000001773 0.000001224 0.000000445 16 6 0.000000164 0.000001293 0.000000540 17 6 -0.000000023 0.000001370 0.000000991 18 6 -0.000000294 0.000000324 0.000000643 19 6 -0.000000373 -0.000002477 -0.000001787 20 6 0.000000032 -0.000000480 -0.000000251 21 6 0.000000570 -0.000000481 -0.000000078 22 6 0.000000396 -0.000001151 -0.000000689 23 6 0.000000124 -0.000001914 -0.000000779 24 6 -0.000000792 -0.000001506 -0.000001346 25 6 -0.000000444 -0.000001081 -0.000000744 26 6 0.000000011 0.000000393 0.000000482 27 6 -0.000000823 -0.000000096 -0.000000142 28 6 -0.000001170 0.000000038 -0.000000314 29 6 -0.000000606 0.000000774 0.000000225 30 6 -0.000000239 0.000001396 0.000000682 31 6 -0.000000181 0.000001246 0.000000748 32 1 0.000002375 -0.000002223 -0.000000757 33 1 0.000001705 0.000000012 0.000000386 34 1 -0.000000365 -0.000000070 -0.000000533 35 1 -0.000000257 0.000001745 0.000001111 36 1 0.000000475 0.000001325 0.000000998 37 1 0.000000801 0.000000125 0.000000292 38 1 0.000000816 -0.000001180 -0.000000573 39 1 -0.000000939 -0.000002209 -0.000001661 40 1 -0.000000960 -0.000000920 -0.000000861 41 1 -0.000001076 -0.000000519 -0.000000522 42 1 -0.000000921 0.000000861 0.000000366 43 1 -0.000000148 0.000001992 0.000001200 44 1 0.000001401 0.000000752 0.000000887 45 1 0.000001164 0.000000319 0.000000391 46 1 -0.000001962 0.000000865 0.000000008 47 1 -0.000001945 0.000001866 0.000000696 48 1 -0.000001828 0.000001459 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003043 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000744 RMS 0.000000136 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= -3.18D-10 DEPred=-3.82D-10 R= 8.34D-01 Trust test= 8.34D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 Eigenvalues --- 0.00063 0.00087 0.00263 0.00359 0.00633 Eigenvalues --- 0.00719 0.00833 0.00938 0.01319 0.01458 Eigenvalues --- 0.01540 0.01650 0.01765 0.01867 0.01973 Eigenvalues --- 0.02008 0.02107 0.02134 0.02146 0.02169 Eigenvalues --- 0.02196 0.02217 0.02224 0.02236 0.02254 Eigenvalues --- 0.02314 0.02346 0.02400 0.02570 0.02672 Eigenvalues --- 0.02753 0.03323 0.03645 0.04026 0.04220 Eigenvalues --- 0.04582 0.04946 0.05268 0.05509 0.05549 Eigenvalues --- 0.05718 0.06006 0.06533 0.06818 0.07001 Eigenvalues --- 0.07641 0.08450 0.08474 0.09567 0.11643 Eigenvalues --- 0.12834 0.13344 0.14158 0.14728 0.15249 Eigenvalues --- 0.15441 0.15638 0.15708 0.15891 0.15922 Eigenvalues --- 0.15998 0.16031 0.16040 0.16679 0.17608 Eigenvalues --- 0.18728 0.19084 0.19730 0.20464 0.21119 Eigenvalues --- 0.21574 0.22153 0.22479 0.22598 0.23018 Eigenvalues --- 0.23350 0.23755 0.24169 0.24450 0.24904 Eigenvalues --- 0.25062 0.25224 0.25904 0.26356 0.26495 Eigenvalues --- 0.28393 0.28677 0.29370 0.30029 0.30629 Eigenvalues --- 0.31540 0.32646 0.33512 0.34305 0.34484 Eigenvalues --- 0.34637 0.34751 0.34965 0.35356 0.35448 Eigenvalues --- 0.35471 0.35510 0.35540 0.35582 0.35695 Eigenvalues --- 0.35795 0.35992 0.36154 0.36910 0.37098 Eigenvalues --- 0.38072 0.38307 0.39146 0.40669 0.41970 Eigenvalues --- 0.42336 0.43130 0.43268 0.44005 0.45146 Eigenvalues --- 0.45643 0.46207 0.46911 0.47065 0.48393 Eigenvalues --- 0.48423 0.48892 0.49356 0.49971 0.52621 Eigenvalues --- 0.53429 0.53999 0.54188 0.56080 0.60835 Eigenvalues --- 0.63598 0.72835 1.27787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-7.27834562D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11953 0.01649 0.10423 0.36051 0.39924 Iteration 1 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.565992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927258 6.676617 2 9 0 -2.008218 10.811963 2.835796 3 9 0 2.410642 9.471197 -0.001271 4 8 0 1.072976 8.393579 4.469783 5 7 0 1.117557 11.168662 5.085049 6 7 0 2.150456 10.905444 5.917298 7 7 0 2.702066 12.547918 4.464175 8 7 0 -0.511187 7.358212 6.486002 9 7 0 3.789599 4.282748 11.979357 10 6 0 3.071517 11.757075 5.506364 11 6 0 1.466666 12.143166 4.227424 12 6 0 -0.104993 10.395905 5.144850 13 6 0 -0.064651 9.168948 4.192747 14 6 0 -1.365123 8.318993 4.371653 15 6 0 -1.373245 7.103714 3.433126 16 6 0 -1.499125 7.858965 5.799888 17 6 0 -2.209185 7.235615 8.040155 18 6 0 -0.890798 7.007283 7.765123 19 6 0 2.997890 4.745107 11.268985 20 6 0 0.109870 6.429481 8.681377 21 6 0 -0.108311 6.399057 10.064159 22 6 0 0.832875 5.844380 10.916445 23 6 0 2.017660 5.316990 10.389953 24 6 0 2.251524 5.349757 9.010915 25 6 0 1.300901 5.903258 8.167525 26 6 0 0.061710 9.652646 2.750730 27 6 0 1.187194 9.326284 1.996230 28 6 0 1.312093 9.800863 0.700739 29 6 0 0.351365 10.601338 0.105450 30 6 0 -0.777132 10.933126 0.846805 31 6 0 -0.900391 10.457877 2.141110 32 1 0 4.041865 11.814072 5.978959 33 1 0 0.798855 12.522207 3.467295 34 1 0 0.906314 7.948041 5.319919 35 1 0 -2.219945 8.956325 4.135332 36 1 0 -2.757668 7.021938 8.945372 37 1 0 -1.011551 6.826229 10.485619 38 1 0 0.658285 5.826282 11.986005 39 1 0 3.170396 4.941401 8.606025 40 1 0 1.475849 5.925010 7.098394 41 1 0 1.960866 8.706606 2.429083 42 1 0 0.483672 10.955181 -0.909699 43 1 0 -1.560761 11.556277 0.432866 44 1 0 -0.945944 11.045300 4.899825 45 1 0 -0.211059 10.061041 6.177045 46 1 0 -0.493673 6.482370 3.614214 47 1 0 -2.269507 6.501840 3.599611 48 1 0 -1.364692 7.426080 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727877 5.419680 0.000000 4 O 4.649585 4.244084 4.789670 0.000000 5 N 5.471322 3.867408 5.515805 2.842820 0.000000 6 N 5.991654 5.176771 6.095426 3.092851 1.352332 7 N 7.660134 5.277493 5.430594 4.462342 2.190548 8 N 2.553210 5.243425 7.422029 2.765266 4.374358 9 N 9.348975 12.643181 13.128479 8.981797 10.103816 10 C 7.267306 5.816260 5.999669 4.047440 2.083674 11 C 6.607560 3.972851 5.090420 3.777979 1.344267 12 C 4.096381 3.021109 5.802247 2.419222 1.447535 13 C 4.035573 2.884141 4.879366 1.404329 2.488508 14 C 2.848836 2.997887 5.891217 2.441212 3.846199 15 C 3.717745 3.809345 5.631862 2.953372 5.045468 16 C 1.733372 4.214880 7.179069 2.944604 4.279266 17 C 1.718069 6.317911 9.539663 4.986082 5.938748 18 C 2.539664 6.326332 8.791317 4.078908 5.341663 19 C 8.191770 11.531979 12.235173 7.952722 9.112562 20 C 3.986147 7.606790 9.483353 4.745817 6.033975 21 C 4.704413 8.679437 10.821093 6.055626 7.003101 22 C 6.078719 9.901797 11.612049 6.936535 7.901532 23 C 6.760750 10.171908 11.197741 6.738415 7.949482 24 C 6.292542 9.279719 9.911159 5.592469 7.110412 25 C 4.975522 7.966994 8.982814 4.463961 6.104077 26 C 5.264977 2.373995 3.622695 2.358612 2.976939 27 C 6.429323 3.622536 2.346878 2.646026 3.597222 28 C 7.599617 4.074954 1.344734 4.030300 4.596834 29 C 7.843138 3.614801 2.351431 4.943918 5.070040 30 C 6.923252 2.342293 3.608099 4.795640 4.648444 31 C 5.599403 1.354713 4.065252 3.684864 3.639245 32 H 8.067310 6.891096 6.626696 4.774064 3.125253 33 H 6.766864 3.347146 4.892594 4.257428 2.133256 34 H 4.128518 4.781988 5.735684 0.974172 3.236076 35 H 2.848598 2.275306 6.230483 3.357360 4.115255 36 H 2.454012 7.228616 10.618509 6.048646 6.864021 37 H 4.432423 8.683271 11.343814 6.556837 7.249550 38 H 6.777508 10.756095 12.651125 7.953400 8.739288 39 H 7.115038 9.725075 9.756117 5.781453 7.442459 40 H 4.914907 7.361439 7.990903 3.628462 5.628305 41 H 6.571787 4.511271 2.587184 2.247397 3.718474 42 H 8.877321 4.500973 2.596279 5.987313 6.031947 43 H 7.362413 2.555053 4.506449 5.765061 5.382048 44 H 4.131473 2.333043 6.145341 3.360446 2.075467 45 H 3.541335 3.867506 6.737420 2.709966 2.045605 46 H 4.208560 4.652435 5.517234 2.615169 5.169212 47 H 3.467424 4.385070 6.609632 3.938028 5.954658 48 H 4.613153 3.475266 4.914430 3.347492 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471087 6.430072 0.000000 9 N 9.126634 11.223801 7.624446 0.000000 10 C 1.320036 1.359442 5.757209 9.913670 0.000000 11 C 2.203451 1.321396 5.648793 11.281606 2.088133 12 C 2.437900 3.601952 3.345335 9.962380 3.474722 13 C 3.300938 4.375595 2.955872 9.968023 4.273118 14 C 4.630123 5.868082 2.474426 10.036911 5.726408 15 C 5.748106 6.878269 3.182447 10.375493 6.760769 16 C 4.755446 6.435870 1.302892 8.885143 6.014332 17 C 6.081171 8.070228 2.305129 7.760293 7.399292 18 C 5.278195 7.382653 1.379639 6.862141 6.585018 19 C 8.204173 10.357452 6.482196 1.159830 9.076393 20 C 5.642550 7.870168 2.463315 5.387536 6.872796 21 C 6.527328 8.778754 3.726324 4.831195 7.719661 22 C 7.234768 9.490157 4.871038 3.508660 8.321085 23 C 7.159127 9.373877 5.079614 2.595309 8.150752 24 C 6.359743 8.525805 4.247546 3.509392 7.349013 25 C 5.550417 7.734958 2.868462 4.832156 6.669635 26 C 3.994936 4.276678 4.420962 11.309311 4.591414 27 C 4.335481 4.331803 5.188050 11.483580 4.666954 28 C 5.397725 4.862282 6.539126 12.798236 5.478719 29 C 6.091533 5.321039 7.209252 13.882928 6.156689 30 C 5.855035 5.272356 6.682162 13.748319 6.099384 31 C 4.875200 4.768920 5.351401 12.526744 5.365529 32 H 2.099246 2.151316 6.390780 9.632718 1.080819 33 H 3.231603 2.148637 6.123369 12.218364 3.147733 34 H 3.263585 5.011576 1.927941 8.129934 4.385386 35 H 5.106356 6.101957 3.316545 10.930950 6.141946 36 H 6.952736 8.968069 3.347873 7.718479 8.260006 37 H 6.892593 9.098706 4.065747 5.634855 8.110343 38 H 8.053177 10.292490 5.827907 3.491084 9.109541 39 H 6.621128 8.673716 4.887691 3.492364 7.488063 40 H 5.162829 7.232263 2.525352 5.645729 6.252495 41 H 4.127769 4.409837 4.938401 10.682814 4.473094 42 H 7.027697 6.027986 8.283981 14.885506 6.964613 43 H 6.654000 5.950336 7.440821 14.657832 6.873042 44 H 3.262285 3.969336 4.037276 10.875534 4.124864 45 H 2.521356 4.195804 2.736936 9.113768 3.755216 46 H 5.644395 6.908405 3.002428 9.651962 6.641786 47 H 6.655785 7.875218 3.486591 10.576260 7.731736 48 H 6.075141 6.861186 4.184986 11.331897 6.939170 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345460 1.553561 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838842 3.921350 2.560202 1.535514 0.000000 16 C 5.442696 2.967953 2.521245 1.506466 2.487532 17 C 7.220308 4.774710 4.810338 3.917149 4.684112 18 C 6.667102 4.355007 4.256429 3.668952 4.359845 19 C 10.327609 8.891819 8.889470 8.909643 9.277420 20 C 7.370535 5.318432 5.261458 4.931489 5.495303 21 C 8.339233 6.338329 6.492125 6.137619 6.787282 22 C 9.209745 7.409946 7.554232 7.334113 7.902718 23 C 9.212873 7.603430 7.588080 7.528292 7.942799 24 C 8.345549 6.779620 6.570055 6.589328 6.879465 25 C 7.381621 5.594371 5.322436 5.229924 5.568364 26 C 3.218263 2.512376 1.526219 2.538084 3.003634 27 C 3.604325 3.567582 2.533092 3.629268 3.682436 28 C 4.236482 4.702374 3.806423 4.779019 4.685253 29 C 4.540022 5.064189 4.350954 5.133801 5.126508 30 C 4.234077 4.383328 3.849062 4.427637 4.659271 31 C 3.577131 3.107886 2.563009 3.125079 3.625370 32 H 3.131745 4.461319 5.201029 6.635852 7.615258 33 H 1.080481 2.855221 3.537834 4.813280 5.837744 34 H 4.371111 2.654323 1.924553 2.489224 3.077216 35 H 4.873965 2.750371 2.166518 1.092136 2.154568 36 H 8.144385 5.732740 5.869365 4.953831 5.684027 37 H 8.577667 6.487545 6.781238 6.303486 7.067211 38 H 10.037533 8.262291 8.510636 8.263543 8.883168 39 H 8.598852 7.242894 6.914818 7.064628 7.216588 40 H 6.848943 5.128772 4.619422 4.608405 4.789663 41 H 3.910014 3.807479 2.725250 3.871178 3.833231 42 H 5.363546 6.108754 5.433806 6.185484 6.094430 43 H 4.889624 5.066411 4.698339 5.102188 5.372341 44 H 2.734615 1.090390 2.190282 2.808457 4.227280 45 H 3.309233 1.090326 2.180528 2.761528 4.198280 46 H 6.021924 4.220151 2.781450 2.169406 1.092019 47 H 6.795417 4.715573 3.510935 2.171636 1.092362 48 H 5.800458 4.242458 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716959 3.034814 2.503556 3.719629 1.400220 22 C 5.972933 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538428 4.939308 3.764781 2.453884 2.420967 25 C 4.155796 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243158 5.748857 10.259911 6.750088 27 C 4.882331 7.241224 6.555604 10.499991 7.365005 28 C 6.138016 8.535041 7.909636 11.835979 8.746550 29 C 6.585708 8.991332 8.551654 12.881151 9.539876 30 C 5.874077 8.213808 7.955394 12.695047 9.080204 31 C 4.527636 6.847967 6.598198 11.452093 7.747496 32 H 6.810104 8.017882 7.115249 8.890699 7.194267 33 H 5.698029 7.609691 7.193097 11.233228 8.048768 34 H 2.454474 4.196852 3.177052 7.072826 3.773559 35 H 2.120030 4.267154 4.329062 9.790259 5.699079 36 H 3.489787 1.079773 2.208711 6.611322 2.939978 37 H 4.822897 2.753583 2.729187 4.584796 2.161083 38 H 6.859610 5.077237 4.648684 2.675222 3.403700 39 H 6.179887 5.875672 4.633388 2.675751 3.403951 40 H 3.778462 4.022944 2.686422 4.593757 2.150866 41 H 4.904321 7.144037 6.284346 9.742318 6.906712 42 H 7.650922 10.059152 9.629518 13.899880 10.611807 43 H 6.517580 8.772652 8.654721 13.586568 9.854592 44 H 3.356912 5.096190 4.951622 9.788384 6.059758 45 H 2.578857 3.930232 3.508487 8.030216 4.422998 46 H 2.771844 4.806174 4.202771 8.590961 5.103254 47 H 2.697498 4.501166 4.416763 9.468415 5.611686 48 H 3.440343 5.716549 5.412660 10.250090 6.538715 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006310 9.043036 8.998966 7.905698 6.703371 27 C 8.679774 9.582246 9.339096 8.133350 7.057969 28 C 10.062975 10.965585 10.699711 9.473853 8.422847 29 C 10.818796 11.821088 11.682118 10.511756 9.379266 30 C 10.293917 11.396715 11.420312 10.344054 9.121992 31 C 8.937344 10.064546 10.148259 9.122592 7.868159 32 H 7.952057 8.385321 8.109645 7.361076 6.873167 33 H 9.046244 10.004217 10.065974 9.180741 8.133554 34 H 5.092802 5.979288 5.819172 4.710002 3.527846 35 H 6.793350 8.061477 8.385841 7.534764 6.162480 36 H 2.942577 4.261897 5.272325 5.281334 4.281176 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240186 9.027736 8.652640 7.394148 6.420594 42 H 11.896818 12.887976 12.721024 11.531031 10.420451 43 H 11.021268 12.176235 12.283216 11.253325 9.998535 44 H 6.997110 8.149447 8.469828 7.717776 6.493595 45 H 5.341380 6.428993 6.724716 6.024229 4.851309 46 H 6.461984 7.449117 7.319532 6.159813 4.928337 47 H 6.817017 7.974528 8.117414 7.144874 5.828547 48 H 7.844303 8.946465 8.938413 7.825010 6.542898 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561912 5.495486 6.274095 7.041918 7.094914 33 H 3.048152 3.539599 3.914455 3.897690 3.446140 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758248 4.039953 4.998496 5.055458 4.099251 36 H 7.296787 8.316401 9.605173 10.031072 9.209055 37 H 8.304759 9.118908 10.487689 11.129101 10.479899 38 H 10.014353 10.598366 11.982570 12.807925 12.337830 39 H 8.132911 8.176166 9.463678 10.594413 10.568313 40 H 5.898919 6.138736 7.481915 8.487272 8.321029 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751993 3.992012 4.927441 4.986597 4.058085 45 H 3.461333 4.469250 5.690132 6.121479 5.430693 46 H 3.332372 3.678456 4.770904 5.476442 5.248631 47 H 4.010330 4.743111 5.666998 5.990327 5.425995 48 H 2.668835 3.205868 3.956869 4.271320 3.876161 31 32 33 34 35 31 C 0.000000 32 H 6.402675 0.000000 33 H 2.984571 4.162574 0.000000 34 H 4.434894 5.021176 4.936269 0.000000 35 H 2.823616 7.125724 4.719634 3.491901 0.000000 36 H 7.845581 8.831636 8.538802 5.237016 5.212244 37 H 9.101212 8.409850 9.218383 5.623266 6.806149 38 H 10.991047 9.131640 10.836216 7.000006 8.928294 39 H 9.423266 7.409085 9.460410 4.996443 8.072328 40 H 7.125172 6.520631 7.560834 2.753180 5.623834 41 H 3.366997 5.156406 4.121525 3.169295 4.522480 42 H 3.386794 7.800772 4.659720 6.930344 6.062781 43 H 2.135572 7.887650 3.963404 6.556609 4.571929 44 H 2.820931 5.160792 2.697725 3.633229 2.563464 45 H 4.113566 4.604315 3.797368 2.539283 3.069954 46 H 4.259121 7.388516 6.178337 2.649072 3.061377 47 H 4.433050 8.585716 6.758489 3.890603 2.512757 48 H 3.077188 7.833855 5.640302 3.743935 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291719 4.957230 4.303252 0.000000 40 H 4.747341 4.297982 4.956500 2.472231 0.000000 41 H 8.219774 8.790839 10.066168 7.334463 5.456646 42 H 11.095004 12.212175 13.879311 11.572945 9.508765 43 H 9.718826 11.123526 13.085566 11.530003 9.239126 44 H 5.986338 7.000425 8.945705 8.242436 6.075867 45 H 4.835804 5.446890 7.241061 6.598856 4.560844 46 H 5.817048 6.899467 8.476104 6.381079 4.040938 47 H 5.393140 7.007481 8.908420 7.555905 5.157704 48 H 6.714364 8.125950 9.937001 8.086122 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474774 5.983519 4.537932 0.000000 45 H 4.538609 7.176634 6.087119 1.772036 0.000000 46 H 3.518028 6.436384 6.083107 4.762109 4.410767 47 H 4.911943 6.909857 6.006491 4.907689 4.852658 48 H 3.563796 5.172617 4.574444 4.424438 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729768 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 3126.4897872411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473316040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000012 0.000003 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3667 3577. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3667 3577. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 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 0.000000190 0.000001796 0.000001164 2 9 0.000000424 0.000001836 0.000001211 3 9 -0.000001459 -0.000000455 -0.000000682 4 8 -0.000000398 -0.000000365 -0.000000290 5 7 0.000001589 -0.000000410 0.000000146 6 7 0.000001583 -0.000001128 -0.000000327 7 7 0.000002242 -0.000001315 -0.000000381 8 7 -0.000000302 0.000000507 0.000000037 9 7 0.000000015 -0.000003067 -0.000001924 10 6 0.000001923 -0.000001714 -0.000000527 11 6 0.000001684 -0.000000637 0.000000115 12 6 0.000000990 0.000000341 0.000000494 13 6 -0.000000172 0.000000526 0.000000228 14 6 -0.000000568 0.000001203 0.000000636 15 6 -0.000001677 0.000001397 0.000000443 16 6 -0.000000293 0.000001113 0.000000542 17 6 0.000000110 0.000001207 0.000000800 18 6 -0.000000093 0.000000393 0.000000317 19 6 -0.000000360 -0.000002473 -0.000001741 20 6 -0.000000049 -0.000000372 -0.000000254 21 6 0.000000406 -0.000000418 -0.000000091 22 6 0.000000545 -0.000001207 -0.000000595 23 6 -0.000000006 -0.000001819 -0.000001070 24 6 -0.000000568 -0.000001697 -0.000001096 25 6 -0.000000524 -0.000001014 -0.000000789 26 6 -0.000000384 0.000000594 0.000000285 27 6 -0.000000848 0.000000015 -0.000000217 28 6 -0.000001066 0.000000085 -0.000000091 29 6 -0.000000803 0.000000820 0.000000259 30 6 -0.000000303 0.000001362 0.000000818 31 6 -0.000000062 0.000001205 0.000000796 32 1 0.000002240 -0.000002346 -0.000000915 33 1 0.000001713 0.000000033 0.000000382 34 1 -0.000000407 -0.000000300 -0.000000298 35 1 -0.000000225 0.000001755 0.000001074 36 1 0.000000425 0.000001350 0.000000968 37 1 0.000000871 0.000000043 0.000000249 38 1 0.000000828 -0.000001179 -0.000000556 39 1 -0.000001016 -0.000002186 -0.000001638 40 1 -0.000000983 -0.000000945 -0.000000850 41 1 -0.000001026 -0.000000550 -0.000000582 42 1 -0.000000943 0.000000882 0.000000317 43 1 -0.000000062 0.000001926 0.000001180 44 1 0.000001388 0.000000851 0.000000865 45 1 0.000001199 0.000000230 0.000000403 46 1 -0.000001948 0.000000751 -0.000000015 47 1 -0.000001960 0.000001887 0.000000695 48 1 -0.000001862 0.000001486 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003067 RMS 0.000001061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000348 RMS 0.000000066 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 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= -1.49D-10 DEPred=-7.57D-12 R= 1.97D+01 Trust test= 1.97D+01 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00017 0.00088 0.00244 0.00343 Eigenvalues --- 0.00499 0.00762 0.00789 0.01155 0.01284 Eigenvalues --- 0.01427 0.01540 0.01703 0.01778 0.01881 Eigenvalues --- 0.01938 0.01994 0.02076 0.02145 0.02158 Eigenvalues --- 0.02167 0.02215 0.02225 0.02235 0.02243 Eigenvalues --- 0.02280 0.02324 0.02370 0.02482 0.02648 Eigenvalues --- 0.02709 0.02826 0.03253 0.03644 0.04121 Eigenvalues --- 0.04268 0.04633 0.05018 0.05272 0.05364 Eigenvalues --- 0.05611 0.05778 0.06211 0.06431 0.06600 Eigenvalues --- 0.07082 0.07342 0.08274 0.08717 0.10777 Eigenvalues --- 0.11312 0.12902 0.13484 0.13748 0.14904 Eigenvalues --- 0.15091 0.15353 0.15505 0.15856 0.15950 Eigenvalues --- 0.15989 0.16020 0.16064 0.16160 0.16535 Eigenvalues --- 0.17267 0.18554 0.19100 0.19887 0.21065 Eigenvalues --- 0.21158 0.21999 0.22122 0.22520 0.22848 Eigenvalues --- 0.23347 0.23656 0.23936 0.23959 0.24238 Eigenvalues --- 0.24913 0.25061 0.25230 0.25848 0.27005 Eigenvalues --- 0.28177 0.28650 0.29154 0.29767 0.30326 Eigenvalues --- 0.30894 0.30915 0.31606 0.33157 0.33597 Eigenvalues --- 0.34445 0.34475 0.34650 0.34831 0.34969 Eigenvalues --- 0.35388 0.35409 0.35510 0.35519 0.35596 Eigenvalues --- 0.35639 0.35825 0.35875 0.36152 0.36265 Eigenvalues --- 0.36819 0.38221 0.39298 0.40350 0.41320 Eigenvalues --- 0.41853 0.42599 0.43386 0.43603 0.45776 Eigenvalues --- 0.45859 0.46302 0.47081 0.47233 0.47848 Eigenvalues --- 0.48638 0.48865 0.49880 0.50204 0.51863 Eigenvalues --- 0.52729 0.53676 0.53961 0.55481 0.59942 Eigenvalues --- 0.63193 0.68831 1.27248 Eigenvalue 1 is 1.48D-11 Eigenvector: D18 D52 D50 D63 D67 1 0.23295 -0.23144 -0.22925 -0.21117 -0.20907 D17 D12 D19 D48 D9 1 0.20887 -0.19673 0.19085 -0.18929 0.18403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-3.44405047D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.77394 0.65308 0.00288 -1.33432 0.90442 Iteration 1 RMS(Cart)= 0.00010939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00001 0.00001 3.27561 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 -0.00001 -0.00001 2.54117 R5 2.65380 0.00000 0.00000 -0.00002 -0.00002 2.65378 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84091 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55555 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 -0.00002 -0.00002 2.73543 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 -0.00001 -0.00001 2.95525 R22 2.88414 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00001 0.00001 2.84682 R25 2.06384 0.00000 0.00000 0.00001 0.00001 2.06384 R26 2.06362 0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 -0.00001 -0.00001 2.78675 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64602 R34 2.64529 0.00000 0.00000 -0.00001 -0.00001 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00001 0.00001 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00001 0.00001 2.63593 R45 2.61788 0.00000 0.00000 0.00001 0.00001 2.61789 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 -0.00001 -0.00001 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.56328 0.00000 0.00000 -0.00001 -0.00001 1.56327 A2 1.86093 0.00000 0.00000 -0.00001 -0.00001 1.86092 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00001 0.00001 2.25583 A6 1.78829 0.00000 0.00000 0.00001 0.00001 1.78830 A7 1.78569 0.00000 0.00000 0.00001 0.00001 1.78570 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95775 A9 2.00903 0.00000 0.00000 -0.00001 -0.00001 2.00902 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00001 0.00001 2.15141 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00001 0.00001 1.95452 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 -0.00001 -0.00001 1.86003 A18 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93121 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89718 0.00000 0.00000 0.00000 -0.00001 1.89717 A21 1.91367 0.00000 0.00000 0.00001 0.00001 1.91368 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92943 A23 1.86952 0.00000 0.00000 -0.00001 -0.00001 1.86951 A24 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 -0.00001 0.00000 1.92749 A27 1.94403 0.00000 0.00000 -0.00001 -0.00001 1.94402 A28 1.92666 0.00000 0.00000 0.00002 0.00002 1.92668 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91486 0.00000 0.00000 -0.00002 -0.00002 1.91485 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00001 0.00001 1.88992 A33 1.92272 0.00000 0.00000 -0.00002 -0.00002 1.92270 A34 1.92545 0.00000 0.00000 0.00001 0.00001 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00001 0.00001 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00001 0.00001 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 -0.00001 -0.00001 2.09835 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08799 A61 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08877 A71 2.10135 0.00000 0.00000 0.00001 0.00001 2.10136 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06209 A76 2.10240 0.00000 0.00000 -0.00001 -0.00001 2.10239 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00001 0.00001 2.11836 A80 2.08324 0.00000 0.00000 0.00000 -0.00001 2.08323 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 A85 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12769 0.00000 0.00000 -0.00002 -0.00003 3.12766 D3 0.00809 0.00000 0.00000 0.00001 0.00001 0.00810 D4 -3.11299 0.00000 0.00000 -0.00001 -0.00001 -3.11300 D5 1.26202 0.00000 0.00000 0.00001 0.00001 1.26203 D6 -0.85160 0.00000 0.00000 0.00000 0.00000 -0.85160 D7 -2.95250 0.00000 0.00000 0.00001 0.00001 -2.95249 D8 0.00515 0.00000 0.00000 -0.00001 -0.00001 0.00514 D9 3.08652 0.00000 0.00000 -0.00006 -0.00006 3.08646 D10 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D11 -3.14044 0.00000 0.00000 -0.00001 0.00000 -3.14044 D12 -3.08116 0.00000 0.00000 0.00006 0.00006 -3.08110 D13 0.06779 0.00000 0.00000 0.00005 0.00005 0.06783 D14 -1.58405 0.00000 0.00000 -0.00004 -0.00005 -1.58410 D15 2.55747 0.00000 0.00000 -0.00004 -0.00005 2.55742 D16 0.51365 0.00000 0.00000 -0.00003 -0.00004 0.51362 D17 1.48426 0.00000 0.00000 -0.00010 -0.00010 1.48416 D18 -0.65741 0.00000 0.00000 -0.00010 -0.00011 -0.65751 D19 -2.70122 0.00000 0.00000 -0.00009 -0.00009 -2.70132 D20 -0.00263 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13200 0.00000 0.00000 -0.00002 -0.00002 3.13199 D22 -0.00091 0.00000 0.00000 -0.00001 -0.00001 -0.00092 D23 -3.13542 0.00000 0.00000 0.00002 0.00002 -3.13540 D24 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D25 3.13812 0.00000 0.00000 0.00001 0.00001 3.13813 D26 -0.00848 0.00000 0.00000 -0.00001 -0.00001 -0.00849 D27 -3.13589 0.00000 0.00000 0.00001 0.00002 -3.13588 D28 0.01513 0.00000 0.00000 0.00002 0.00002 0.01515 D29 -3.13637 0.00000 0.00000 0.00003 0.00003 -3.13634 D30 0.95120 0.00000 0.00000 -0.00004 -0.00004 0.95116 D31 3.07346 0.00000 0.00000 -0.00003 -0.00003 3.07343 D32 -1.09345 0.00000 0.00000 -0.00003 -0.00003 -1.09348 D33 3.07557 0.00000 0.00000 -0.00003 -0.00003 3.07553 D34 -1.08536 0.00000 0.00000 -0.00003 -0.00003 -1.08539 D35 1.03092 0.00000 0.00000 -0.00003 -0.00003 1.03089 D36 -1.11243 0.00000 0.00000 -0.00004 -0.00004 -1.11247 D37 1.00982 0.00000 0.00000 -0.00003 -0.00003 1.00979 D38 3.12610 0.00000 0.00000 -0.00004 -0.00004 3.12607 D39 -1.04169 0.00000 0.00000 0.00003 0.00003 -1.04166 D40 1.09009 0.00000 0.00000 0.00002 0.00002 1.09011 D41 -3.13000 0.00000 0.00000 0.00004 0.00004 -3.12996 D42 3.12872 0.00000 0.00000 0.00002 0.00002 3.12873 D43 -1.02269 0.00000 0.00000 0.00001 0.00001 -1.02268 D44 1.04041 0.00000 0.00000 0.00002 0.00002 1.04043 D45 1.02418 0.00000 0.00000 0.00002 0.00002 1.02420 D46 -3.12723 0.00000 0.00000 0.00001 0.00001 -3.12722 D47 -1.06413 0.00000 0.00000 0.00002 0.00002 -1.06410 D48 -0.02907 0.00000 0.00000 0.00006 0.00006 -0.02902 D49 -3.13861 0.00000 0.00000 0.00004 0.00004 -3.13858 D50 2.04323 0.00000 0.00000 0.00007 0.00006 2.04330 D51 -1.06631 0.00000 0.00000 0.00005 0.00005 -1.06627 D52 -2.13121 0.00000 0.00000 0.00007 0.00007 -2.13114 D53 1.04243 0.00000 0.00000 0.00005 0.00005 1.04248 D54 1.00678 0.00000 0.00000 -0.00002 -0.00002 1.00676 D55 3.10333 0.00000 0.00001 -0.00003 -0.00002 3.10331 D56 -1.08921 0.00000 0.00000 -0.00001 -0.00001 -1.08922 D57 -1.13180 0.00000 0.00000 -0.00003 -0.00003 -1.13183 D58 0.96475 0.00000 0.00000 -0.00004 -0.00003 0.96472 D59 3.05540 0.00000 0.00000 -0.00002 -0.00002 3.05538 D60 3.08473 0.00000 0.00000 -0.00003 -0.00003 3.08470 D61 -1.10190 0.00000 0.00000 -0.00004 -0.00003 -1.10194 D62 0.98874 0.00000 0.00000 -0.00002 -0.00002 0.98873 D63 2.36959 0.00000 0.00000 0.00008 0.00009 2.36968 D64 -0.78747 0.00000 0.00000 0.00006 0.00006 -0.78742 D65 -1.76474 0.00000 0.00000 0.00008 0.00008 -1.76465 D66 1.36138 0.00000 0.00000 0.00005 0.00005 1.36143 D67 0.30957 0.00000 0.00000 0.00008 0.00008 0.30965 D68 -2.84750 0.00000 0.00000 0.00005 0.00005 -2.84745 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01468 D70 3.13768 0.00000 0.00000 -0.00003 -0.00003 3.13765 D71 3.10436 0.00000 0.00000 0.00000 0.00001 3.10436 D72 -0.02649 0.00000 0.00000 -0.00001 0.00000 -0.02649 D73 2.83205 0.00000 0.00002 -0.00004 -0.00001 2.83203 D74 -0.30738 0.00000 0.00002 -0.00003 0.00000 -0.30739 D75 -0.32079 0.00000 0.00002 -0.00002 0.00000 -0.32079 D76 2.82297 0.00000 0.00002 -0.00001 0.00001 2.82298 D77 3.13245 0.00000 0.00000 0.00001 0.00001 3.13246 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 -0.00001 -0.00001 3.11167 D81 -3.13609 0.00000 0.00000 -0.00001 -0.00001 -3.13610 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00000 0.00001 0.00001 -3.14038 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D87 -3.11594 0.00000 0.00000 0.00001 0.00000 -3.11593 D88 0.01597 0.00000 0.00000 0.00001 0.00001 0.01598 D89 3.13809 0.00000 0.00000 0.00003 0.00003 3.13812 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00002 0.00002 0.00619 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14149 0.00000 0.00000 -0.00003 -0.00003 3.14145 D94 0.00301 0.00000 0.00000 -0.00003 -0.00003 0.00297 D95 -0.00410 0.00000 0.00000 -0.00001 -0.00001 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 -0.00001 3.14060 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13516 0.00000 0.00000 -0.00001 -0.00001 -3.13517 D99 3.13846 0.00000 0.00000 0.00001 0.00000 3.13846 D100 0.00331 0.00000 0.00000 -0.00001 -0.00001 0.00330 D101 -3.10955 0.00000 0.00000 -0.00001 -0.00002 -3.10957 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02704 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00001 0.00001 3.13832 D105 -0.02230 0.00000 0.00000 -0.00001 -0.00001 -0.02231 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 -0.00003 -0.00003 -3.13283 D108 -0.00193 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D109 3.13925 0.00000 0.00000 0.00001 0.00001 3.13926 D110 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 -0.00002 -0.00002 -3.14048 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 -0.00002 -0.00001 -0.00087 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D119 -3.14032 0.00000 0.00000 -0.00002 -0.00002 -3.14034 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 0.00003 0.00003 3.13183 D122 0.00074 0.00000 0.00000 0.00001 0.00001 0.00076 D123 -0.00872 0.00000 0.00000 0.00002 0.00002 -0.00871 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000496 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-6.752930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927109 6.676549 2 9 0 -2.008187 10.812086 2.835879 3 9 0 2.410475 9.471101 -0.001397 4 8 0 1.072969 8.393561 4.469720 5 7 0 1.117600 11.168614 5.085097 6 7 0 2.150462 10.905385 5.917396 7 7 0 2.702209 12.547750 4.464214 8 7 0 -0.511194 7.358215 6.485998 9 7 0 3.789636 4.282922 11.979409 10 6 0 3.071591 11.756937 5.506448 11 6 0 1.466795 12.143059 4.227439 12 6 0 -0.104959 10.395887 5.144862 13 6 0 -0.064647 9.168948 4.192736 14 6 0 -1.365117 8.319003 4.371642 15 6 0 -1.373243 7.103731 3.433105 16 6 0 -1.499134 7.858937 5.799870 17 6 0 -2.209236 7.235454 8.040085 18 6 0 -0.890824 7.007224 7.765095 19 6 0 2.997919 4.745262 11.269038 20 6 0 0.109855 6.429483 8.681369 21 6 0 -0.108368 6.399019 10.064140 22 6 0 0.832833 5.844405 10.916449 23 6 0 2.017681 5.317118 10.389989 24 6 0 2.251584 5.349935 9.010956 25 6 0 1.300943 5.903369 8.167547 26 6 0 0.061690 9.652672 2.750723 27 6 0 1.187120 9.326250 1.996167 28 6 0 1.311989 9.800838 0.700674 29 6 0 0.351293 10.601388 0.105444 30 6 0 -0.777154 10.933236 0.846851 31 6 0 -0.900392 10.457968 2.141152 32 1 0 4.041921 11.813910 5.979085 33 1 0 0.799032 12.522096 3.467265 34 1 0 0.906312 7.948003 5.319844 35 1 0 -2.219934 8.956346 4.135322 36 1 0 -2.757733 7.021718 8.945280 37 1 0 -1.011658 6.826116 10.485574 38 1 0 0.658207 5.826267 11.986003 39 1 0 3.170507 4.941664 8.606091 40 1 0 1.475928 5.925163 7.098424 41 1 0 1.960765 8.706511 2.428978 42 1 0 0.483579 10.955229 -0.909709 43 1 0 -1.560768 11.556438 0.432957 44 1 0 -0.945895 11.045309 4.899841 45 1 0 -0.211046 10.061013 6.177053 46 1 0 -0.493657 6.482411 3.614188 47 1 0 -2.269493 6.501841 3.599597 48 1 0 -1.364699 7.426107 2.389518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903420 0.000000 3 F 8.727859 5.419682 0.000000 4 O 4.649634 4.244080 4.789666 0.000000 5 N 5.471418 3.867381 5.515932 2.842815 0.000000 6 N 5.991727 5.176757 6.095645 3.092898 1.352337 7 N 7.660235 5.277483 5.430705 4.462257 2.190548 8 N 2.553214 5.243432 7.422044 2.765301 4.374315 9 N 9.348981 12.643135 13.128556 8.981818 10.103666 10 C 7.267392 5.816255 5.999873 4.047418 2.083685 11 C 6.607677 3.972835 5.090476 3.777900 1.344269 12 C 4.096490 3.021075 5.802294 2.419223 1.447525 13 C 4.035623 2.884147 4.879373 1.404320 2.488509 14 C 2.848843 2.997928 5.891171 2.441197 3.846191 15 C 3.717691 3.809426 5.631764 2.953335 5.045458 16 C 1.733379 4.214909 7.179054 2.944628 4.279270 17 C 1.718073 6.317948 9.539669 4.986140 5.938816 18 C 2.539669 6.326345 8.791341 4.078960 5.341659 19 C 8.191778 11.531938 12.235250 7.952750 9.112418 20 C 3.986149 7.606777 9.483392 4.745859 6.033911 21 C 4.704408 8.679414 10.821150 6.055682 7.003063 22 C 6.078715 9.901760 11.612116 6.936582 7.901453 23 C 6.760754 10.171866 11.197802 6.738440 7.949341 24 C 6.292542 9.279672 9.911194 5.592461 7.110226 25 C 4.975523 7.966964 8.982840 4.463961 6.103926 26 C 5.265007 2.374001 3.622696 2.358601 2.976967 27 C 6.429330 3.622542 2.346879 2.646017 3.597308 28 C 7.599616 4.074959 1.344731 4.030294 4.596930 29 C 7.843145 3.614805 2.351424 4.943908 5.070100 30 C 6.923278 2.342296 3.608095 4.795632 4.648465 31 C 5.599440 1.354715 4.065251 3.684856 3.639248 32 H 8.067380 6.891095 6.626955 4.774059 3.125264 33 H 6.767000 3.347127 4.892538 4.257318 2.133256 34 H 4.128568 4.781982 5.735673 0.974170 3.236060 35 H 2.848625 2.275337 6.230418 3.357344 4.115257 36 H 2.454015 7.228657 10.618516 6.048708 6.864107 37 H 4.432409 8.683251 11.343875 6.556909 7.249564 38 H 6.777503 10.756059 12.651206 7.953460 8.739234 39 H 7.115042 9.725023 9.756142 5.781421 7.442227 40 H 4.914911 7.361410 7.990902 3.628423 5.628114 41 H 6.571780 4.511274 2.587192 2.247387 3.718582 42 H 8.877321 4.500979 2.596266 5.987301 6.032016 43 H 7.362440 2.555050 4.506447 5.765051 5.382051 44 H 4.131605 2.332980 6.145363 3.360443 2.075460 45 H 3.541447 3.867463 6.737478 2.709995 2.045592 46 H 4.208504 4.652488 5.517129 2.615100 5.169160 47 H 3.467328 4.385175 6.609521 3.937991 5.954652 48 H 4.613104 3.475366 4.914307 3.347452 5.237778 6 7 8 9 10 6 N 0.000000 7 N 2.261310 0.000000 8 N 4.471033 6.429996 0.000000 9 N 9.126440 11.223548 7.624443 0.000000 10 C 1.320037 1.359441 5.757137 9.913411 0.000000 11 C 2.203450 1.321395 5.648740 11.281417 2.088139 12 C 2.437894 3.601942 3.345314 9.962292 3.474719 13 C 3.300966 4.375556 2.955877 9.968000 4.273115 14 C 4.630122 5.868050 2.474429 10.036909 5.726391 15 C 5.748111 6.878215 3.182459 10.375528 6.760742 16 C 4.755440 6.435854 1.302889 8.885138 6.014318 17 C 6.081215 8.070293 2.305126 7.760296 7.399342 18 C 5.278170 7.382624 1.379639 6.862140 6.584983 19 C 8.203985 10.357214 6.482196 1.159828 9.076148 20 C 5.642458 7.870063 2.463310 5.387539 6.872684 21 C 6.527261 8.778690 3.726315 4.831207 7.719584 22 C 7.234653 9.490034 4.871029 3.508674 8.320949 23 C 7.158942 9.373656 5.079610 2.595311 8.150520 24 C 6.359510 8.525519 4.247534 3.509392 7.348719 25 C 5.550228 7.734728 2.868453 4.832156 6.669401 26 C 3.995007 4.276666 4.420974 11.309308 4.591455 27 C 4.335635 4.331837 5.188065 11.483613 4.667070 28 C 5.397893 4.862352 6.539142 12.798281 5.478867 29 C 6.091651 5.321091 7.209267 13.882948 6.156798 30 C 5.855095 5.272375 6.682177 13.748312 6.099440 31 C 4.875235 4.768914 5.351414 12.526726 5.365556 32 H 2.099247 2.151322 6.390699 9.632409 1.080820 33 H 3.231603 2.148638 6.123325 12.218195 3.147739 34 H 3.263600 5.011489 1.927975 8.129955 4.385343 35 H 5.106360 6.101955 3.316548 10.930943 6.141949 36 H 6.952793 8.968163 3.347870 7.718483 8.260078 37 H 6.892583 9.098719 4.065735 5.634874 8.110340 38 H 8.053090 10.292404 5.827900 3.491103 9.109440 39 H 6.620842 8.673350 4.887682 3.492353 7.487692 40 H 5.162600 7.231977 2.525343 5.645725 6.252209 41 H 4.127965 4.409880 4.938410 10.682866 4.473238 42 H 7.027827 6.028058 8.283994 14.885531 6.964741 43 H 6.654034 5.950353 7.440833 14.657810 6.873082 44 H 3.262273 3.969353 4.037266 10.875450 4.124873 45 H 2.521330 4.195799 2.736906 9.113678 3.755206 46 H 5.644363 6.908288 3.002438 9.652009 6.641707 47 H 6.655780 7.875176 3.486589 10.576289 7.731707 48 H 6.075168 6.861146 4.185001 11.331937 6.939165 11 12 13 14 15 11 C 0.000000 12 C 2.522832 0.000000 13 C 3.345422 1.553559 0.000000 14 C 4.760664 2.549375 1.563853 0.000000 15 C 5.838802 3.921345 2.560192 1.535514 0.000000 16 C 5.442698 2.967974 2.521261 1.506471 2.487521 17 C 7.220392 4.774792 4.810380 3.917153 4.684069 18 C 6.667097 4.355026 4.256451 3.668956 4.359837 19 C 10.327432 8.891735 8.889452 8.909644 9.277460 20 C 7.370464 5.318402 5.261459 4.931488 5.495313 21 C 8.339197 6.338317 6.492134 6.137612 6.787279 22 C 9.209658 7.409903 7.554229 7.334106 7.902728 23 C 9.212707 7.603346 7.588059 7.528289 7.942833 24 C 8.345326 6.779500 6.570010 6.589319 6.879505 25 C 7.381442 5.594275 5.322402 5.229919 5.568400 26 C 3.218235 2.512378 1.526222 2.538076 3.003627 27 C 3.604331 3.567614 2.533097 3.629235 3.682369 28 C 4.236512 4.702407 3.806430 4.778990 4.685193 29 C 4.540037 5.064200 4.350959 5.133790 5.126495 30 C 4.234070 4.383318 3.849068 4.427648 4.659307 31 C 3.577108 3.107867 2.563014 3.125097 3.625415 32 H 3.131753 4.461315 5.201035 6.635835 7.615235 33 H 1.080481 2.855222 3.537774 4.813256 5.837690 34 H 4.371039 2.654322 1.924537 2.489200 3.077166 35 H 4.873971 2.750376 2.166508 1.092138 2.154571 36 H 8.144495 5.732836 5.869411 4.953836 5.683979 37 H 8.577696 6.487571 6.781261 6.303476 7.067187 38 H 10.037479 8.262268 8.510643 8.263538 8.883173 39 H 8.598565 7.242744 6.914757 7.064620 7.216646 40 H 6.848713 5.128644 4.619366 4.608399 4.789714 41 H 3.910030 3.807523 2.725250 3.871123 3.833116 42 H 5.363575 6.108769 5.433810 6.185470 6.094412 43 H 4.889617 5.066389 4.698343 5.102207 5.372398 44 H 2.734639 1.090392 2.190279 2.808467 4.227289 45 H 3.309238 1.090328 2.180533 2.761519 4.198270 46 H 6.021825 4.220111 2.781411 2.169388 1.092016 47 H 6.795393 4.715575 3.510929 2.171641 1.092362 48 H 5.800426 4.242459 2.824753 2.173955 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226559 1.365986 0.000000 19 C 7.735001 6.613747 5.702316 0.000000 20 C 3.596557 2.537522 1.474687 4.227711 0.000000 21 C 4.716947 3.034810 2.503549 3.719638 1.400216 22 C 5.972922 4.411652 3.775470 2.453574 2.420867 23 C 6.316489 5.202778 4.266841 1.435483 2.792229 24 C 5.538416 4.939301 3.764772 2.453890 2.420962 25 C 4.155787 3.756601 2.486826 3.720240 1.399821 26 C 3.866646 6.243188 5.748879 10.259912 6.750099 27 C 4.882327 7.241244 6.555629 10.500027 7.365031 28 C 6.138012 8.535056 7.909660 11.836026 8.746580 29 C 6.585712 8.991349 8.551674 12.881174 9.539894 30 C 5.874092 8.213833 7.955413 12.695045 9.080212 31 C 4.527656 6.847998 6.598217 11.452080 7.747499 32 H 6.810081 8.017914 7.115198 8.890406 7.194132 33 H 5.698040 7.609793 7.193106 11.233072 8.048713 34 H 2.454491 4.196913 3.177108 7.072854 3.773605 35 H 2.120042 4.267172 4.329072 9.790256 5.699078 36 H 3.489787 1.079773 2.208709 6.611326 2.939974 37 H 4.822880 2.753573 2.729177 4.584809 2.161079 38 H 6.859600 5.077234 4.648679 2.675231 3.403699 39 H 6.179879 5.875668 4.633382 2.675751 3.403949 40 H 3.778454 4.022938 2.686415 4.593761 2.150863 41 H 4.904303 7.144049 6.284368 9.742373 6.906744 42 H 7.650922 10.059164 9.629536 13.899908 10.611825 43 H 6.517597 8.772674 8.654735 13.586552 9.854591 44 H 3.356946 5.096288 4.951651 9.788305 6.059737 45 H 2.578871 3.930323 3.508505 8.030129 4.422961 46 H 2.771824 4.806126 4.202761 8.591013 5.103269 47 H 2.697474 4.501084 4.416731 9.468449 5.611679 48 H 3.440337 5.716512 5.412657 10.250134 6.538728 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407649 1.399662 0.000000 24 C 2.789113 2.426573 1.399115 0.000000 25 C 2.414310 2.789098 2.407624 1.386127 0.000000 26 C 8.006325 9.043044 8.998962 7.905675 6.703358 27 C 8.679813 9.582285 9.339123 8.133353 7.057974 28 C 10.063016 10.965629 10.699747 9.473867 8.422860 29 C 10.818818 11.821108 11.682133 10.511756 9.379271 30 C 10.293921 11.396713 11.420305 10.344037 9.121986 31 C 8.937344 10.064535 10.148242 9.122564 7.868144 32 H 7.951957 8.385153 8.109373 7.360742 6.872905 33 H 9.046226 10.004151 10.065830 9.180540 8.133395 34 H 5.092864 5.979340 5.819198 4.709992 3.527842 35 H 6.793343 8.061467 8.385835 7.534752 6.162473 36 H 2.942573 4.261894 5.272326 5.281329 4.281171 37 H 1.084413 2.133439 3.385721 3.873288 3.401887 38 H 2.146914 1.083868 2.157466 3.408320 3.872939 39 H 3.873088 3.408432 2.156911 1.083983 2.147666 40 H 3.395587 3.872649 3.390814 2.142501 1.083568 41 H 8.240238 9.027792 8.652683 7.394160 6.420603 42 H 11.896840 12.887999 12.721043 11.531034 10.420458 43 H 11.021258 12.176217 12.283196 11.253301 9.998523 44 H 6.997102 8.149408 8.469751 7.717669 6.493514 45 H 5.341366 6.428945 6.724626 6.024102 4.851204 46 H 6.461987 7.449137 7.319577 6.159866 4.928382 47 H 6.816990 7.974520 8.117442 7.144917 5.828580 48 H 7.844304 8.946479 8.938450 7.825052 6.542935 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405806 1.385326 0.000000 29 C 2.825143 2.428871 1.384961 0.000000 30 C 2.442996 2.785983 2.380801 1.390396 0.000000 31 C 1.394877 2.378973 2.720557 2.394033 1.384298 32 H 5.561970 5.495632 6.274282 7.042060 7.094991 33 H 3.048065 3.539515 3.914383 3.897618 3.446071 34 H 3.196821 3.609051 4.993426 5.876944 5.635010 35 H 2.758223 4.039905 4.998446 5.055422 4.099238 36 H 7.296822 8.316424 9.605190 10.031091 9.209083 37 H 8.304783 9.118954 10.487735 11.129125 10.479905 38 H 10.014370 10.598417 11.982625 12.807953 12.337832 39 H 8.132877 8.176156 9.463683 10.594407 10.568291 40 H 5.898889 6.138716 7.481907 8.487264 8.321018 41 H 2.145979 1.081633 2.146043 3.402906 3.867510 42 H 3.908120 3.404799 2.147607 1.083161 2.162276 43 H 3.410093 3.868882 3.377356 2.162258 1.083392 44 H 2.751976 3.992021 4.927448 4.986582 4.058048 45 H 3.461339 4.469290 5.690172 6.121492 5.430682 46 H 3.332347 3.678372 4.770836 5.476422 5.248653 47 H 4.010328 4.743042 5.666935 5.990318 5.426043 48 H 2.668828 3.205784 3.956792 4.271303 3.876207 31 32 33 34 35 31 C 0.000000 32 H 6.402716 0.000000 33 H 2.984500 4.162583 0.000000 34 H 4.434883 5.021143 4.936181 0.000000 35 H 2.823610 7.125726 4.719644 3.491885 0.000000 36 H 7.845616 8.831688 8.538934 5.237081 5.212265 37 H 9.101215 8.409827 9.218430 5.623345 6.806138 38 H 10.991041 9.131508 10.836183 7.000071 8.928285 39 H 9.423231 7.408663 9.460147 4.996406 8.072317 40 H 7.125150 6.520321 7.560624 2.753124 5.623828 41 H 3.366997 5.156588 4.121450 3.169276 4.522419 42 H 3.386797 7.800937 4.659665 6.930328 6.062743 43 H 2.135571 7.887709 3.963354 6.556596 4.571924 44 H 2.820887 5.160797 2.697767 3.633232 2.563480 45 H 4.113547 4.604299 3.797386 2.539312 3.069949 46 H 4.259145 7.388443 6.178221 2.648988 3.061366 47 H 4.433107 8.585685 6.758463 3.890549 2.512777 48 H 3.077247 7.833859 5.640246 3.743886 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336566 0.000000 38 H 4.726917 2.457526 0.000000 39 H 6.291717 4.957229 4.303252 0.000000 40 H 4.747336 4.297975 4.956499 2.472232 0.000000 41 H 8.219790 8.790900 10.066239 7.334458 5.456618 42 H 11.095018 12.212198 13.879342 11.572943 9.508760 43 H 9.718851 11.123515 13.085549 11.529975 9.239114 44 H 5.986453 7.000452 8.945682 8.242302 6.075762 45 H 4.835908 5.446916 7.241034 6.598702 4.560708 46 H 5.816995 6.899449 8.476119 6.381152 4.041001 47 H 5.393050 7.007424 8.908403 7.555974 5.157764 48 H 6.714320 8.125931 9.937010 8.086182 5.700508 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950493 2.518642 0.000000 44 H 4.474797 5.983509 4.537882 0.000000 45 H 4.538668 7.176651 6.087092 1.772036 0.000000 46 H 3.517887 6.436360 6.083149 4.762085 4.410729 47 H 4.911822 6.909841 6.006567 4.907713 4.852648 48 H 3.563664 5.172594 4.574517 4.424448 4.755951 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774569 1.771217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729774 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4891838345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4467282237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000016 -0.000035 0.000037 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2735 2592. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3665 3569. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003693 0.000000553 0.000000991 2 9 0.000002372 0.000001577 0.000000553 3 9 0.000000836 -0.000001018 -0.000001352 4 8 0.000003939 -0.000002905 0.000003710 5 7 0.000013259 0.000002602 0.000000704 6 7 0.000000415 -0.000004758 -0.000001809 7 7 0.000004478 0.000001897 -0.000002882 8 7 0.000002812 0.000001420 -0.000001287 9 7 0.000002748 -0.000004840 0.000001072 10 6 -0.000004475 -0.000001600 0.000001180 11 6 0.000001519 -0.000002622 0.000000558 12 6 -0.000006576 0.000000858 0.000004365 13 6 -0.000000791 0.000003299 -0.000003617 14 6 -0.000006311 0.000001048 0.000000661 15 6 -0.000001918 0.000003375 -0.000000457 16 6 -0.000003663 0.000003884 -0.000001833 17 6 -0.000001721 0.000003147 0.000001686 18 6 -0.000001772 0.000000642 -0.000001186 19 6 -0.000004983 0.000001691 -0.000006762 20 6 -0.000000823 -0.000000519 -0.000001053 21 6 -0.000001467 0.000000824 0.000003195 22 6 0.000002367 -0.000002980 0.000001080 23 6 -0.000001131 -0.000002850 -0.000002521 24 6 0.000002509 -0.000003821 0.000002310 25 6 0.000002004 -0.000000688 -0.000001737 26 6 -0.000003405 0.000002435 -0.000001418 27 6 -0.000002078 0.000001027 -0.000001176 28 6 -0.000001255 -0.000001217 0.000004069 29 6 -0.000003513 0.000001840 -0.000000613 30 6 -0.000000977 0.000000956 0.000001966 31 6 0.000000505 -0.000000299 0.000000813 32 1 0.000001811 -0.000002358 -0.000002062 33 1 0.000002147 0.000000562 0.000000611 34 1 0.000000981 -0.000000791 0.000001870 35 1 0.000000147 0.000000519 0.000002504 36 1 0.000000496 0.000001377 0.000000546 37 1 0.000002369 -0.000000870 0.000000095 38 1 0.000000678 -0.000000812 -0.000001174 39 1 -0.000002141 -0.000001936 -0.000001783 40 1 -0.000001025 -0.000001440 -0.000001304 41 1 -0.000000122 -0.000000711 -0.000000844 42 1 -0.000001222 0.000001547 0.000000316 43 1 0.000000748 0.000001630 0.000000919 44 1 0.000002382 -0.000000615 0.000001470 45 1 0.000000994 -0.000000338 -0.000001146 46 1 -0.000000857 -0.000001854 -0.000000764 47 1 -0.000001745 0.000002321 0.000000366 48 1 -0.000002238 0.000000812 0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013259 RMS 0.000002500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007600 RMS 0.000001400 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= 1.30D-09 DEPred=-6.75D-11 R=-1.92D+01 Trust test=-1.92D+01 RLast= 3.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 Eigenvalues --- 0.00000 0.00058 0.00229 0.00403 0.00443 Eigenvalues --- 0.00507 0.00732 0.00840 0.00913 0.01085 Eigenvalues --- 0.01458 0.01501 0.01706 0.01766 0.01863 Eigenvalues --- 0.01971 0.01989 0.02081 0.02130 0.02158 Eigenvalues --- 0.02173 0.02190 0.02221 0.02237 0.02251 Eigenvalues --- 0.02283 0.02295 0.02374 0.02426 0.02492 Eigenvalues --- 0.02692 0.02772 0.03556 0.04011 0.04267 Eigenvalues --- 0.04690 0.04776 0.05120 0.05402 0.05435 Eigenvalues --- 0.05564 0.05785 0.06109 0.06226 0.06731 Eigenvalues --- 0.07588 0.07806 0.08284 0.08433 0.10241 Eigenvalues --- 0.12371 0.12510 0.12917 0.13824 0.14207 Eigenvalues --- 0.14945 0.15039 0.15561 0.15624 0.15781 Eigenvalues --- 0.15874 0.16001 0.16019 0.16142 0.16533 Eigenvalues --- 0.16872 0.17808 0.19044 0.19528 0.19814 Eigenvalues --- 0.20792 0.21251 0.22040 0.22122 0.22686 Eigenvalues --- 0.22869 0.23149 0.23571 0.23924 0.24276 Eigenvalues --- 0.24527 0.24994 0.25045 0.26268 0.26510 Eigenvalues --- 0.26670 0.27941 0.28727 0.29746 0.30436 Eigenvalues --- 0.30676 0.31112 0.32019 0.32367 0.33234 Eigenvalues --- 0.34244 0.34487 0.34633 0.34810 0.34973 Eigenvalues --- 0.35364 0.35454 0.35490 0.35537 0.35587 Eigenvalues --- 0.35615 0.35729 0.35768 0.35994 0.36250 Eigenvalues --- 0.36869 0.37238 0.38553 0.39457 0.40585 Eigenvalues --- 0.41638 0.42811 0.43273 0.43530 0.45197 Eigenvalues --- 0.45592 0.46027 0.46313 0.46755 0.47276 Eigenvalues --- 0.47802 0.48507 0.48570 0.49326 0.50329 Eigenvalues --- 0.51987 0.52879 0.53924 0.54216 0.59447 Eigenvalues --- 0.62353 0.65180 1.27297 Eigenvalue 1 is 1.65D-10 Eigenvector: D58 D57 D59 D61 D60 1 -0.31264 -0.30570 -0.30543 -0.27785 -0.27092 D62 D55 D54 D56 D73 1 -0.27065 -0.26905 -0.26212 -0.26185 0.18701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 104 103 102 101 100 RFO step: Lambda=-9.03497790D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04168 0.05765 -0.48833 0.06479 1.32421 Iteration 1 RMS(Cart)= 0.00010509 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 3.27561 0.00000 -0.00002 0.00000 -0.00002 3.27560 R2 3.24669 0.00000 -0.00001 0.00000 -0.00001 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00001 0.00000 0.00000 2.54118 R5 2.65378 0.00001 0.00002 0.00000 0.00002 2.65380 R6 1.84091 0.00000 0.00000 0.00000 0.00000 1.84091 R7 2.55555 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73543 0.00001 0.00002 0.00000 0.00002 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46210 0.00000 0.00001 0.00000 0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00001 2.60715 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 -0.00001 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95525 0.00000 0.00001 0.00000 0.00001 2.95526 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84682 0.00000 -0.00001 0.00000 -0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06361 0.00000 0.00001 0.00000 0.00001 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78675 0.00000 0.00001 0.00000 0.00001 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64602 0.00000 0.00001 0.00000 0.00001 2.64603 R34 2.64528 0.00000 0.00001 0.00000 0.00001 2.64528 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 -0.00001 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 -0.00001 0.00000 -0.00001 2.64393 R40 2.61940 0.00000 0.00000 0.00000 0.00001 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 -0.00001 0.00000 -0.00001 2.63593 R45 2.61789 0.00000 -0.00001 0.00000 -0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00001 0.00000 0.00001 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04732 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00001 0.00000 0.00001 1.56328 A2 1.86092 0.00000 0.00001 0.00000 0.00001 1.86093 A3 1.91279 0.00000 0.00001 0.00000 0.00000 1.91279 A4 2.11267 0.00000 0.00000 0.00000 0.00001 2.11268 A5 2.25583 0.00000 -0.00001 0.00000 -0.00001 2.25582 A6 1.78830 0.00000 -0.00001 0.00000 0.00000 1.78830 A7 1.78570 0.00000 -0.00001 0.00000 -0.00001 1.78569 A8 1.95775 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00902 0.00000 0.00001 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A11 2.15141 0.00000 -0.00001 0.00000 -0.00001 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00001 0.00001 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95452 0.00000 -0.00001 0.00000 -0.00001 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86003 0.00000 0.00001 0.00000 0.00001 1.86004 A18 1.93121 0.00000 0.00001 0.00000 0.00000 1.93121 A19 1.91788 0.00000 -0.00001 -0.00001 -0.00001 1.91786 A20 1.89717 0.00000 0.00001 0.00000 0.00001 1.89718 A21 1.91368 0.00000 -0.00001 0.00000 -0.00001 1.91366 A22 1.92943 0.00000 0.00000 0.00000 0.00001 1.92944 A23 1.86951 0.00000 0.00001 0.00000 0.00001 1.86952 A24 1.91510 0.00000 0.00000 0.00000 -0.00001 1.91509 A25 1.90805 0.00000 0.00000 0.00001 0.00001 1.90805 A26 1.92749 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94402 0.00000 0.00001 0.00000 0.00001 1.94403 A28 1.92668 0.00000 -0.00002 0.00001 -0.00001 1.92667 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88489 A30 1.91485 0.00000 0.00002 0.00000 0.00001 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88992 0.00000 -0.00001 0.00000 -0.00001 1.88991 A33 1.92270 0.00000 0.00002 0.00000 0.00002 1.92272 A34 1.92545 0.00000 -0.00001 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 -0.00001 0.00000 -0.00001 1.89873 A37 1.89659 0.00000 0.00000 0.00000 -0.00001 1.89658 A38 1.89089 0.00000 -0.00001 0.00000 -0.00001 1.89088 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00001 0.00000 0.00000 2.14617 A41 2.15218 0.00000 -0.00001 0.00001 0.00000 2.15218 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09835 0.00000 0.00001 0.00000 0.00000 2.09835 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A61 2.09558 0.00000 0.00001 0.00000 0.00000 2.09558 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00001 0.00000 0.00001 2.08878 A71 2.10136 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06209 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10239 0.00000 0.00001 0.00000 0.00001 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00074 D123 -0.00871 0.00000 -0.00002 -0.00001 -0.00003 -0.00873 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000501 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-1.284527D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992852 7.927276 6.676617 2 9 0 -2.008236 10.811955 2.835784 3 9 0 2.410610 9.471194 -0.001306 4 8 0 1.072988 8.393606 4.469765 5 7 0 1.117569 11.168660 5.085059 6 7 0 2.150433 10.905456 5.917356 7 7 0 2.702117 12.547885 4.464219 8 7 0 -0.511175 7.358230 6.486009 9 7 0 3.789593 4.282708 11.979345 10 6 0 3.071520 11.757069 5.506444 11 6 0 1.466724 12.143136 4.227423 12 6 0 -0.104993 10.395922 5.144830 13 6 0 -0.064648 9.168963 4.192731 14 6 0 -1.365111 8.319002 4.371652 15 6 0 -1.373232 7.103714 3.433136 16 6 0 -1.499112 7.858978 5.799889 17 6 0 -2.209174 7.235653 8.040166 18 6 0 -0.890790 7.007310 7.765133 19 6 0 2.997879 4.745078 11.268988 20 6 0 0.109874 6.429495 8.681383 21 6 0 -0.108327 6.399023 10.064161 22 6 0 0.832849 5.844325 10.916443 23 6 0 2.017650 5.316966 10.389956 24 6 0 2.251535 5.349787 9.010924 25 6 0 1.300921 5.903306 8.167534 26 6 0 0.061696 9.652646 2.750708 27 6 0 1.187177 9.326285 1.996204 28 6 0 1.312061 9.800852 0.700709 29 6 0 0.351321 10.601312 0.105418 30 6 0 -0.777174 10.933096 0.846780 31 6 0 -0.900417 10.457860 2.141089 32 1 0 4.041849 11.814074 5.979077 33 1 0 0.798952 12.522173 3.467257 34 1 0 0.906349 7.948107 5.319923 35 1 0 -2.219938 8.956328 4.135331 36 1 0 -2.757659 7.021983 8.945383 37 1 0 -1.011577 6.826171 10.485621 38 1 0 0.658246 5.826192 11.986001 39 1 0 3.170421 4.941459 8.606037 40 1 0 1.475887 5.925094 7.098407 41 1 0 1.960863 8.706629 2.429064 42 1 0 0.483619 10.955153 -0.909733 43 1 0 -1.560811 11.556237 0.432842 44 1 0 -0.945930 11.045325 4.899781 45 1 0 -0.211088 10.061055 6.177021 46 1 0 -0.493629 6.482402 3.614192 47 1 0 -2.269465 6.501808 3.599663 48 1 0 -1.364733 7.426067 2.389543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903349 0.000000 3 F 8.727872 5.419679 0.000000 4 O 4.649593 4.244083 4.789666 0.000000 5 N 5.471306 3.867445 5.515837 2.842798 0.000000 6 N 5.991611 5.176808 6.095519 3.092862 1.352332 7 N 7.660118 5.277563 5.430646 4.462301 2.190547 8 N 2.553206 5.243428 7.422042 2.765288 4.374339 9 N 9.348976 12.643203 13.128519 8.981828 10.103822 10 C 7.267271 5.816320 5.999778 4.047433 2.083678 11 C 6.607559 3.972914 5.090417 3.777927 1.344266 12 C 4.096378 3.021110 5.802249 2.419219 1.447535 13 C 4.035574 2.884139 4.879364 1.404329 2.488509 14 C 2.848833 2.997885 5.891212 2.441213 3.846193 15 C 3.717740 3.809344 5.631857 2.953373 5.045465 16 C 1.733371 4.214878 7.179069 2.944615 4.279252 17 C 1.718068 6.317903 9.539671 4.986102 5.938722 18 C 2.539659 6.326333 8.791334 4.078933 5.341642 19 C 8.191771 11.532003 12.235219 7.952761 9.112570 20 C 3.986143 7.606797 9.483375 4.745845 6.033960 21 C 4.704412 8.679461 10.821133 6.055670 7.003122 22 C 6.078717 9.901826 11.612096 6.936582 7.901560 23 C 6.760749 10.171930 11.197783 6.738454 7.949490 24 C 6.292538 9.279723 9.911185 5.592489 7.110385 25 C 4.975518 7.966989 8.982828 4.463973 6.104034 26 C 5.264971 2.373995 3.622693 2.358611 2.976972 27 C 6.429318 3.622537 2.346878 2.646021 3.597251 28 C 7.599608 4.074954 1.344734 4.030295 4.596875 29 C 7.843126 3.614800 2.351431 4.943914 5.070093 30 C 6.923235 2.342291 3.608098 4.795636 4.648500 31 C 5.599388 1.354713 4.065251 3.684861 3.639295 32 H 8.067266 6.891158 6.626840 4.774072 3.125259 33 H 6.766893 3.347224 4.892529 4.257367 2.133260 34 H 4.128538 4.781984 5.735684 0.974170 3.236006 35 H 2.848593 2.275300 6.230475 3.357359 4.115258 36 H 2.454011 7.228604 10.618516 6.048667 6.863994 37 H 4.432425 8.683306 11.343860 6.556889 7.249589 38 H 6.777509 10.756134 12.651180 7.953454 8.739333 39 H 7.115033 9.725071 9.756135 5.781461 7.442413 40 H 4.914902 7.361417 7.990898 3.628449 5.628227 41 H 6.571788 4.511271 2.587186 2.247391 3.718475 42 H 8.877308 4.500972 2.596279 5.987309 6.031999 43 H 7.362392 2.555049 4.506448 5.765056 5.382105 44 H 4.131497 2.333032 6.145316 3.360441 2.075469 45 H 3.541302 3.867487 6.737430 2.709974 2.045604 46 H 4.208590 4.652416 5.517183 2.615147 5.169180 47 H 3.467404 4.385101 6.609640 3.938016 5.954654 48 H 4.613132 3.475264 4.914461 3.347527 5.237808 6 7 8 9 10 6 N 0.000000 7 N 2.261313 0.000000 8 N 4.471055 6.430039 0.000000 9 N 9.126629 11.223765 7.624447 0.000000 10 C 1.320036 1.359442 5.757173 9.913635 0.000000 11 C 2.203448 1.321397 5.648772 11.281593 2.088136 12 C 2.437903 3.601950 3.345343 9.962419 3.474727 13 C 3.300957 4.375592 2.955887 9.968050 4.273135 14 C 4.630118 5.868080 2.474428 10.036914 5.726408 15 C 5.748112 6.878270 3.182444 10.375477 6.760779 16 C 4.755418 6.435852 1.302892 8.885144 6.014307 17 C 6.081114 8.070191 2.305132 7.760298 7.399235 18 C 5.278149 7.382614 1.379642 6.862144 6.584967 19 C 8.204169 10.357421 6.482200 1.159830 9.076362 20 C 5.642512 7.870126 2.463314 5.387540 6.872745 21 C 6.527321 8.778750 3.726330 4.831200 7.719642 22 C 7.234773 9.490157 4.871043 3.508666 8.321074 23 C 7.159120 9.373849 5.079618 2.595310 8.150721 24 C 6.359704 8.525736 4.247541 3.509388 7.348946 25 C 5.550358 7.734878 2.868454 4.832156 6.669555 26 C 3.994998 4.276722 4.420972 11.309341 4.591483 27 C 4.335558 4.331841 5.188062 11.483612 4.667037 28 C 5.397817 4.862351 6.539135 12.798270 5.478829 29 C 6.091627 5.321140 7.209259 13.882962 6.156812 30 C 5.855116 5.272463 6.682164 13.748346 6.099495 31 C 4.875266 4.769003 5.351406 12.526771 5.365617 32 H 2.099251 2.151316 6.390740 9.632670 1.080820 33 H 3.231603 2.148634 6.123365 12.218361 3.147734 34 H 3.263523 5.011484 1.927975 8.129954 4.385310 35 H 5.106354 6.101973 3.316545 10.930954 6.141956 36 H 6.952673 8.968031 3.347876 7.718488 8.259943 37 H 6.892598 9.098726 4.065758 5.634860 8.110341 38 H 8.053198 10.292511 5.827915 3.491091 9.109547 39 H 6.621075 8.673620 4.887683 3.492354 7.487976 40 H 5.162741 7.232147 2.525337 5.645727 6.252385 41 H 4.127827 4.409826 4.938416 10.682846 4.473143 42 H 7.027793 6.028092 8.283989 14.885541 6.964742 43 H 6.654076 5.950455 7.440822 14.657857 6.873155 44 H 3.262282 3.969339 4.037302 10.875587 4.124867 45 H 2.521352 4.195805 2.736931 9.113820 3.755216 46 H 5.644380 6.908359 3.002451 9.651965 6.641762 47 H 6.655772 7.875223 3.486550 10.576183 7.731733 48 H 6.075195 6.861237 4.184996 11.331906 6.939235 11 12 13 14 15 11 C 0.000000 12 C 2.522833 0.000000 13 C 3.345446 1.553560 0.000000 14 C 4.760682 2.549372 1.563858 0.000000 15 C 5.838837 3.921346 2.560201 1.535514 0.000000 16 C 5.442687 2.967954 2.521251 1.506466 2.487527 17 C 7.220292 4.774709 4.810347 3.917152 4.684115 18 C 6.667081 4.355015 4.256444 3.668955 4.359844 19 C 10.327600 8.891859 8.889502 8.909649 9.277410 20 C 7.370514 5.318450 5.261477 4.931490 5.495295 21 C 8.339252 6.338378 6.492162 6.137628 6.787272 22 C 9.209767 7.410001 7.554273 7.334122 7.902705 23 C 9.212867 7.603470 7.588112 7.528298 7.942788 24 C 8.345501 6.779630 6.570068 6.589325 6.879456 25 C 7.381561 5.594367 5.322439 5.229917 5.568357 26 C 3.218281 2.512381 1.526217 2.538078 3.003627 27 C 3.604321 3.567586 2.533090 3.629263 3.682430 28 C 4.236500 4.702378 3.806419 4.779012 4.685244 29 C 4.540074 5.064196 4.350951 5.133793 5.126498 30 C 4.234150 4.383333 3.849057 4.427627 4.659258 31 C 3.577192 3.107892 2.563006 3.125070 3.625359 32 H 3.131748 4.461326 5.201054 6.635855 7.615275 33 H 1.080481 2.855225 3.537814 4.813289 5.837743 34 H 4.371023 2.654293 1.924549 2.489239 3.077248 35 H 4.873982 2.750365 2.166514 1.092136 2.154569 36 H 8.144370 5.732739 5.869373 4.953833 5.684029 37 H 8.577711 6.487609 6.781285 6.303503 7.067204 38 H 10.037577 8.262360 8.510685 8.263557 8.883156 39 H 8.598778 7.242890 6.914819 7.064620 7.216580 40 H 6.848845 5.128737 4.619403 4.608390 4.789659 41 H 3.909969 3.807474 2.725246 3.871177 3.833234 42 H 5.363597 6.108759 5.433802 6.185477 6.094423 43 H 4.889710 5.066415 4.698334 5.102177 5.372328 44 H 2.734622 1.090389 2.190278 2.808465 4.227284 45 H 3.309236 1.090326 2.180523 2.761499 4.198255 46 H 6.021872 4.220133 2.781428 2.169407 1.092022 47 H 6.795423 4.715569 3.510935 2.171639 1.092363 48 H 5.800491 4.242474 2.824782 2.173957 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431371 0.000000 18 C 2.226562 1.365987 0.000000 19 C 7.735008 6.613747 5.702318 0.000000 20 C 3.596562 2.537525 1.474690 4.227710 0.000000 21 C 4.716966 3.034809 2.503555 3.719631 1.400220 22 C 5.972939 4.411652 3.775476 2.453565 2.420871 23 C 6.316498 5.202779 4.266846 1.435480 2.792230 24 C 5.538424 4.939311 3.764782 2.453886 2.420967 25 C 4.155789 3.756613 2.486835 3.720238 1.399824 26 C 3.866635 6.243162 5.748868 10.259945 6.750105 27 C 4.882331 7.241231 6.555619 10.500029 7.365024 28 C 6.138014 8.535044 7.909647 11.836019 8.746568 29 C 6.585704 8.991331 8.551662 12.881189 9.539891 30 C 5.874069 8.213800 7.955395 12.695078 9.080213 31 C 4.527631 6.847961 6.598201 11.452123 7.747506 32 H 6.810077 8.017813 7.115188 8.890654 7.194204 33 H 5.698039 7.609705 7.193099 11.233231 8.048767 34 H 2.454497 4.196880 3.177084 7.072854 3.773588 35 H 2.120029 4.267151 4.329061 9.790266 5.699078 36 H 3.489790 1.079772 2.208711 6.611327 2.939980 37 H 4.822910 2.753573 2.729186 4.584795 2.161083 38 H 6.859620 5.077232 4.648685 2.675219 3.403702 39 H 6.179880 5.875677 4.633389 2.675751 3.403950 40 H 3.778449 4.022953 2.686424 4.593762 2.150866 41 H 4.904325 7.144050 6.284365 9.742358 6.906735 42 H 7.650918 10.059151 9.629526 13.899920 10.611822 43 H 6.517570 8.772639 8.654719 13.586596 9.854597 44 H 3.356935 5.096215 4.951651 9.788439 6.059795 45 H 2.578832 3.930211 3.508483 8.030268 4.423016 46 H 2.771864 4.806218 4.202806 8.590973 5.103277 47 H 2.697471 4.501136 4.416720 9.468345 5.611627 48 H 3.440339 5.716544 5.412666 10.250104 6.538721 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399660 0.000000 24 C 2.789114 2.426570 1.399110 0.000000 25 C 2.414313 2.789099 2.407623 1.386130 0.000000 26 C 8.006345 9.043075 8.998998 7.905712 6.703375 27 C 8.679811 9.582289 9.339132 8.133368 7.057977 28 C 10.063011 10.965627 10.699747 9.473873 8.422854 29 C 10.818829 11.821128 11.682152 10.511772 9.379271 30 C 10.293944 11.396749 11.420339 10.344064 9.121991 31 C 8.937373 10.064580 10.148286 9.122600 7.868157 32 H 7.952022 8.385295 8.109602 7.361000 6.873079 33 H 9.046284 10.004258 10.065981 9.180705 8.133510 34 H 5.092840 5.979326 5.819203 4.710019 3.527859 35 H 6.793360 8.061486 8.385847 7.534760 6.162472 36 H 2.942567 4.261890 5.272328 5.281341 4.281186 37 H 1.084410 2.133433 3.385715 3.873286 3.401890 38 H 2.146913 1.083867 2.157464 3.408316 3.872940 39 H 3.873087 3.408429 2.156908 1.083981 2.147665 40 H 3.395591 3.872651 3.390814 2.142505 1.083569 41 H 8.240225 9.027780 8.652678 7.394170 6.420607 42 H 11.896851 12.888017 12.721060 11.531049 10.420457 43 H 11.021292 12.176266 12.283240 11.253332 9.998530 44 H 6.997180 8.149521 8.469883 7.717800 6.493606 45 H 5.341432 6.429055 6.724765 6.024248 4.851308 46 H 6.462005 7.449132 7.319545 6.159826 4.928356 47 H 6.816950 7.974453 8.117344 7.144812 5.828491 48 H 7.844306 8.946469 8.938424 7.825025 6.542912 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405801 1.385323 0.000000 29 C 2.825139 2.428873 1.384965 0.000000 30 C 2.442990 2.785981 2.380802 1.390395 0.000000 31 C 1.394872 2.378971 2.720554 2.394031 1.384296 32 H 5.561993 5.495591 6.274232 7.042064 7.095039 33 H 3.048143 3.539550 3.914417 3.897697 3.446192 34 H 3.196835 3.609064 4.993436 5.876956 5.635017 35 H 2.758240 4.039946 4.998486 5.055447 4.099237 36 H 7.296790 8.316407 9.605175 10.031068 9.209044 37 H 8.304803 9.118952 10.487732 11.129142 10.479935 38 H 10.014402 10.598417 11.982621 12.807975 12.337874 39 H 8.132916 8.176175 9.463689 10.594422 10.568315 40 H 5.898903 6.138723 7.481903 8.487258 8.321010 41 H 2.145983 1.081634 2.146038 3.402908 3.867509 42 H 3.908117 3.404802 2.147615 1.083161 2.162273 43 H 3.410087 3.868879 3.377355 2.162253 1.083392 44 H 2.751978 3.991993 4.927418 4.986575 4.058065 45 H 3.461333 4.469257 5.690139 6.121482 5.430688 46 H 3.332331 3.678405 4.770850 5.476391 5.248585 47 H 4.010338 4.743114 5.667006 5.990343 5.426012 48 H 2.668856 3.205900 3.956892 4.271329 3.876157 31 32 33 34 35 31 C 0.000000 32 H 6.402771 0.000000 33 H 2.984622 4.162574 0.000000 34 H 4.434890 5.021110 4.936191 0.000000 35 H 2.823603 7.125734 4.719668 3.491911 0.000000 36 H 7.845573 8.831558 8.538819 5.237043 5.212239 37 H 9.101249 8.409829 9.218453 5.623310 6.806166 38 H 10.991090 9.131628 10.836279 7.000048 8.928310 39 H 9.423266 7.408990 9.460345 4.996448 8.072320 40 H 7.125151 6.520517 7.560749 2.753172 5.623817 41 H 3.366997 5.156483 4.121439 3.169294 4.522477 42 H 3.386794 7.800927 4.659725 6.930342 6.062771 43 H 2.135570 7.887776 3.963482 6.556603 4.571914 44 H 2.820917 5.160795 2.697743 3.633211 2.563472 45 H 4.113560 4.604316 3.797381 2.539258 3.069919 46 H 4.259081 7.388503 6.178283 2.649103 3.061378 47 H 4.433066 8.585713 6.758513 3.890613 2.512779 48 H 3.077188 7.833932 5.640328 3.743991 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336553 0.000000 38 H 4.726910 2.457520 0.000000 39 H 6.291730 4.957225 4.303246 0.000000 40 H 4.747357 4.297981 4.956500 2.472232 0.000000 41 H 8.219787 8.790884 10.066219 7.334475 5.456638 42 H 11.095000 12.212215 13.879362 11.572955 9.508753 43 H 9.718809 11.123558 13.085607 11.530002 9.239105 44 H 5.986362 7.000513 8.945795 8.242443 6.075847 45 H 4.835784 5.446953 7.241136 6.598862 4.560812 46 H 5.817094 6.899492 8.476120 6.381088 4.040958 47 H 5.393110 7.007418 8.908344 7.555847 5.157661 48 H 6.714355 8.125951 9.937004 8.086142 5.700477 41 42 43 44 45 41 H 0.000000 42 H 4.287852 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474751 5.983494 4.537913 0.000000 45 H 4.538615 7.176636 6.087110 1.772039 0.000000 46 H 3.517989 6.436335 6.083064 4.762099 4.410746 47 H 4.911946 6.909877 6.006513 4.907708 4.852621 48 H 3.563845 5.172627 4.574432 4.424446 4.755949 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774568 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729766 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4879867745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4455312494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000048 0.000038 -0.000040 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2540 537. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2954 903. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001733 0.000003298 0.000001193 2 9 0.000000075 0.000001289 0.000001238 3 9 -0.000001021 -0.000000738 -0.000000845 4 8 -0.000000744 0.000000359 -0.000000152 5 7 0.000002599 0.000000369 -0.000001063 6 7 0.000001568 -0.000003145 0.000002314 7 7 0.000002645 -0.000000555 -0.000001230 8 7 0.000000147 0.000000705 0.000001000 9 7 0.000000513 -0.000003193 -0.000000734 10 6 -0.000000022 -0.000001817 -0.000002079 11 6 0.000002388 0.000001465 -0.000000173 12 6 0.000001392 -0.000000350 0.000000385 13 6 0.000000454 0.000000069 0.000000895 14 6 -0.000001954 0.000000077 0.000000109 15 6 -0.000000627 -0.000000174 0.000000268 16 6 0.000000688 0.000001118 0.000001838 17 6 0.000000388 0.000000290 -0.000000515 18 6 0.000001423 0.000000668 -0.000001564 19 6 -0.000001367 -0.000002787 -0.000004199 20 6 -0.000000079 -0.000000168 0.000000909 21 6 0.000000663 -0.000000738 0.000000067 22 6 0.000000447 -0.000000610 0.000000440 23 6 0.000000116 -0.000000813 -0.000000100 24 6 0.000000303 -0.000001943 -0.000002558 25 6 -0.000000215 -0.000001772 -0.000000623 26 6 0.000000301 0.000000398 0.000001376 27 6 -0.000000614 0.000000431 -0.000000174 28 6 -0.000001795 0.000001228 -0.000000999 29 6 -0.000000327 -0.000000054 0.000001449 30 6 -0.000000274 0.000002043 -0.000000773 31 6 0.000000031 0.000002170 0.000001263 32 1 0.000001625 -0.000002861 -0.000000830 33 1 0.000001422 -0.000000760 0.000000630 34 1 -0.000000593 -0.000001975 0.000000377 35 1 -0.000000253 0.000001418 0.000001140 36 1 0.000000205 0.000001321 0.000001160 37 1 0.000000386 0.000000141 0.000000424 38 1 0.000000332 -0.000001124 -0.000000762 39 1 -0.000000958 -0.000002263 -0.000001914 40 1 -0.000000846 -0.000000961 -0.000000466 41 1 -0.000001294 -0.000000902 -0.000000978 42 1 -0.000001013 0.000000711 0.000000027 43 1 -0.000000013 0.000002016 0.000001110 44 1 0.000001235 0.000001226 0.000001575 45 1 0.000001116 0.000001027 0.000000536 46 1 -0.000003098 0.000001531 0.000000222 47 1 -0.000001761 0.000002321 0.000000604 48 1 -0.000001861 0.000002014 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004199 RMS 0.000001330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002276 RMS 0.000000615 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= -8.72D-10 DEPred=-1.28D-09 R= 6.79D-01 Trust test= 6.79D-01 RLast= 3.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 Eigenvalues --- 0.00000 0.00221 0.00265 0.00407 0.00420 Eigenvalues --- 0.00649 0.00725 0.00911 0.00992 0.01202 Eigenvalues --- 0.01354 0.01637 0.01792 0.01820 0.01865 Eigenvalues --- 0.01985 0.02041 0.02091 0.02151 0.02160 Eigenvalues --- 0.02167 0.02208 0.02231 0.02240 0.02248 Eigenvalues --- 0.02264 0.02338 0.02410 0.02458 0.02533 Eigenvalues --- 0.02608 0.02780 0.03209 0.03583 0.04328 Eigenvalues --- 0.04404 0.05031 0.05224 0.05447 0.05509 Eigenvalues --- 0.05612 0.05888 0.06229 0.06631 0.06933 Eigenvalues --- 0.07550 0.07693 0.08318 0.08660 0.10893 Eigenvalues --- 0.12355 0.12696 0.13287 0.14038 0.14571 Eigenvalues --- 0.15041 0.15318 0.15591 0.15769 0.15825 Eigenvalues --- 0.15984 0.16035 0.16084 0.16395 0.16515 Eigenvalues --- 0.16922 0.18191 0.18906 0.19862 0.20528 Eigenvalues --- 0.21224 0.21755 0.21951 0.22037 0.22742 Eigenvalues --- 0.22865 0.23138 0.23425 0.24227 0.24491 Eigenvalues --- 0.24661 0.25023 0.25190 0.26051 0.26622 Eigenvalues --- 0.27633 0.29215 0.29367 0.29462 0.30506 Eigenvalues --- 0.31027 0.31628 0.31995 0.33136 0.33385 Eigenvalues --- 0.34179 0.34479 0.34641 0.34773 0.35101 Eigenvalues --- 0.35450 0.35481 0.35512 0.35562 0.35602 Eigenvalues --- 0.35674 0.35760 0.35874 0.36368 0.36560 Eigenvalues --- 0.37037 0.37412 0.38403 0.39710 0.40818 Eigenvalues --- 0.41400 0.42699 0.43260 0.43517 0.45238 Eigenvalues --- 0.45589 0.46332 0.46703 0.47003 0.47536 Eigenvalues --- 0.48111 0.48546 0.49033 0.49590 0.50110 Eigenvalues --- 0.52169 0.53021 0.53908 0.54262 0.59582 Eigenvalues --- 0.62174 0.63423 1.27498 Eigenvalue 1 is 7.13D-10 Eigenvector: D59 D58 D57 D56 D19 1 0.26082 0.24469 0.24375 0.22273 -0.22248 D62 D55 D54 D18 D61 1 0.21576 0.20660 0.20566 -0.20154 0.19964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 105 104 103 102 101 RFO step: Lambda=-2.10998046D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01579 0.01650 0.35638 0.52366 0.08767 Iteration 1 RMS(Cart)= 0.00004316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84091 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.724904D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992877 7.927241 6.676620 2 9 0 -2.008213 10.811968 2.835788 3 9 0 2.410651 9.471182 -0.001264 4 8 0 1.072968 8.393575 4.469788 5 7 0 1.117564 11.168661 5.085041 6 7 0 2.150460 10.905443 5.917292 7 7 0 2.702076 12.547911 4.464161 8 7 0 -0.511190 7.358228 6.486012 9 7 0 3.789615 4.282763 11.979350 10 6 0 3.071524 11.757069 5.506353 11 6 0 1.466674 12.143160 4.227412 12 6 0 -0.104989 10.395912 5.144844 13 6 0 -0.064654 9.168948 4.192749 14 6 0 -1.365131 8.319002 4.371662 15 6 0 -1.373267 7.103724 3.433133 16 6 0 -1.499133 7.858971 5.799897 17 6 0 -2.209195 7.235594 8.040156 18 6 0 -0.890803 7.007283 7.765130 19 6 0 2.997902 4.745112 11.268977 20 6 0 0.109868 6.429482 8.681381 21 6 0 -0.108324 6.399026 10.064161 22 6 0 0.832864 5.844349 10.916444 23 6 0 2.017666 5.316993 10.389951 24 6 0 2.251542 5.349795 9.010914 25 6 0 1.300914 5.903292 8.167528 26 6 0 0.061708 9.652639 2.750731 27 6 0 1.187193 9.326271 1.996233 28 6 0 1.312099 9.800851 0.700743 29 6 0 0.351379 10.601333 0.105452 30 6 0 -0.777119 10.933127 0.846804 31 6 0 -0.900385 10.457875 2.141107 32 1 0 4.041871 11.814068 5.978951 33 1 0 0.798863 12.522203 3.467284 34 1 0 0.906304 7.948045 5.319927 35 1 0 -2.219952 8.956337 4.135347 36 1 0 -2.757679 7.021902 8.945368 37 1 0 -1.011577 6.826171 10.485620 38 1 0 0.658264 5.826226 11.986002 39 1 0 3.170426 4.941467 8.606023 40 1 0 1.475871 5.925068 7.098399 41 1 0 1.960860 8.706587 2.429088 42 1 0 0.483692 10.955179 -0.909695 43 1 0 -1.560743 11.556284 0.432863 44 1 0 -0.945933 11.045311 4.899812 45 1 0 -0.211063 10.061056 6.177041 46 1 0 -0.493691 6.482382 3.614201 47 1 0 -2.269525 6.501848 3.599634 48 1 0 -1.364737 7.426092 2.389544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903387 0.000000 3 F 8.727886 5.419680 0.000000 4 O 4.649588 4.244085 4.789670 0.000000 5 N 5.471349 3.867409 5.515796 2.842821 0.000000 6 N 5.991676 5.176771 6.095416 3.092853 1.352331 7 N 7.660160 5.277491 5.430581 4.462346 2.190547 8 N 2.553209 5.243428 7.422026 2.765259 4.374353 9 N 9.348977 12.643182 13.128455 8.981785 10.103809 10 C 7.267328 5.816258 5.999657 4.047442 2.083671 11 C 6.607586 3.972849 5.090409 3.777981 1.344267 12 C 4.096409 3.021110 5.802240 2.419222 1.447534 13 C 4.035584 2.884143 4.879367 1.404328 2.488510 14 C 2.848836 2.997889 5.891224 2.441212 3.846199 15 C 3.717732 3.809337 5.631871 2.953377 5.045469 16 C 1.733371 4.214890 7.179073 2.944604 4.279273 17 C 1.718069 6.317933 9.539667 4.986084 5.938775 18 C 2.539663 6.326345 8.791318 4.078907 5.341675 19 C 8.191771 11.531981 12.235151 7.952711 9.112558 20 C 3.986148 7.606800 9.483346 4.745812 6.033982 21 C 4.704415 8.679459 10.821097 6.055632 7.003132 22 C 6.078721 9.901816 11.612049 6.936539 7.901558 23 C 6.760751 10.171913 11.197726 6.738408 7.949483 24 C 6.292542 9.279711 9.911130 5.592447 7.110387 25 C 4.975522 7.966986 8.982790 4.463939 6.104053 26 C 5.264988 2.373995 3.622697 2.358612 2.976938 27 C 6.429331 3.622536 2.346879 2.646024 3.597219 28 C 7.599628 4.074954 1.344735 4.030299 4.596826 29 C 7.843154 3.614799 2.351432 4.943917 5.070030 30 C 6.923271 2.342291 3.608099 4.795640 4.648436 31 C 5.599421 1.354713 4.065252 3.684863 3.639242 32 H 8.067332 6.891095 6.626685 4.774068 3.125251 33 H 6.766890 3.347143 4.892588 4.257431 2.133256 34 H 4.128518 4.781988 5.735684 0.974172 3.236074 35 H 2.848600 2.275313 6.230497 3.357361 4.115253 36 H 2.454012 7.228642 10.618513 6.048649 6.864055 37 H 4.432424 8.683305 11.343829 6.556852 7.249601 38 H 6.777509 10.756121 12.651130 7.953410 8.739327 39 H 7.115036 9.725055 9.756073 5.781420 7.442413 40 H 4.914906 7.361419 7.990866 3.628423 5.628256 41 H 6.571790 4.511272 2.587185 2.247396 3.718474 42 H 8.877338 4.500971 2.596280 5.987312 6.031934 43 H 7.362436 2.555051 4.506449 5.765061 5.382038 44 H 4.131511 2.333042 6.145330 3.360444 2.075463 45 H 3.541360 3.867504 6.737417 2.709971 2.045606 46 H 4.208558 4.652421 5.517219 2.615169 5.169210 47 H 3.467395 4.385074 6.609648 3.938027 5.954658 48 H 4.613135 3.475248 4.914459 3.347514 5.237781 6 7 8 9 10 6 N 0.000000 7 N 2.261320 0.000000 8 N 4.471080 6.430068 0.000000 9 N 9.126624 11.223791 7.624445 0.000000 10 C 1.320036 1.359444 5.757202 9.913657 0.000000 11 C 2.203452 1.321397 5.648787 11.281597 2.088133 12 C 2.437898 3.601950 3.345333 9.962379 3.474719 13 C 3.300939 4.375597 2.955868 9.968016 4.273119 14 C 4.630123 5.868083 2.474425 10.036910 5.726407 15 C 5.748110 6.878271 3.182456 10.375500 6.760772 16 C 4.755451 6.435877 1.302893 8.885143 6.014337 17 C 6.081195 8.070256 2.305129 7.760295 7.399316 18 C 5.278205 7.382665 1.379641 6.862141 6.585027 19 C 8.204168 10.357446 6.482195 1.159830 9.076387 20 C 5.642556 7.870175 2.463316 5.387536 6.872801 21 C 6.527360 8.778789 3.726327 4.831196 7.719694 22 C 7.234795 9.490188 4.871041 3.508660 8.321115 23 C 7.159126 9.373877 5.079615 2.595309 8.150750 24 C 6.359713 8.525774 4.247543 3.509392 7.348979 25 C 5.550388 7.734930 2.868458 4.832156 6.669604 26 C 3.994936 4.276679 4.420957 11.309300 4.591413 27 C 4.335478 4.331801 5.188046 11.483562 4.666950 28 C 5.397717 4.862271 6.539123 12.798217 5.478709 29 C 6.091523 5.321023 7.209251 13.882912 6.156675 30 C 5.855026 5.272343 6.682162 13.748308 6.099372 31 C 4.875197 4.768915 5.351401 12.526737 5.365524 32 H 2.099246 2.151317 6.390773 9.632704 1.080820 33 H 3.231604 2.148637 6.123365 12.218356 3.147732 34 H 3.263583 5.011577 1.927933 8.129925 4.385385 35 H 5.106353 6.101957 3.316542 10.930946 6.141944 36 H 6.952767 8.968105 3.347873 7.718483 8.260038 37 H 6.892646 9.098763 4.065751 5.634856 8.110399 38 H 8.053220 10.292537 5.827910 3.491086 9.109587 39 H 6.621074 8.673659 4.887686 3.492366 7.488002 40 H 5.162772 7.232208 2.525347 5.645729 6.252436 41 H 4.127770 4.409841 4.938394 10.682793 4.473095 42 H 7.027684 6.027964 8.283981 14.885488 6.964595 43 H 6.653990 5.950320 7.440823 14.657824 6.873028 44 H 3.262281 3.969329 4.037278 10.875538 4.124858 45 H 2.521359 4.195806 2.736936 9.113775 3.755218 46 H 5.644398 6.908400 3.002451 9.651981 6.641786 47 H 6.655783 7.875220 3.486590 10.576254 7.731735 48 H 6.075155 6.861198 4.184997 11.331913 6.939184 11 12 13 14 15 11 C 0.000000 12 C 2.522833 0.000000 13 C 3.345461 1.553561 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838841 3.921350 2.560202 1.535514 0.000000 16 C 5.442702 2.967963 2.521248 1.506466 2.487531 17 C 7.220334 4.774737 4.810348 3.917150 4.684104 18 C 6.667112 4.355021 4.256433 3.668954 4.359848 19 C 10.327604 8.891820 8.889464 8.909641 9.277426 20 C 7.370541 5.318442 5.261458 4.931490 5.495308 21 C 8.339265 6.338358 6.492137 6.137623 6.787284 22 C 9.209772 7.409970 7.554242 7.334117 7.902721 23 C 9.212873 7.603435 7.588077 7.528292 7.942805 24 C 8.345522 6.779604 6.570039 6.589323 6.879474 25 C 7.381595 5.594355 5.322419 5.229919 5.568374 26 C 3.218263 2.512374 1.526219 2.538085 3.003630 27 C 3.604322 3.567579 2.533092 3.629272 3.682438 28 C 4.236472 4.702368 3.806423 4.779025 4.685258 29 C 4.540008 5.064182 4.350955 5.133808 5.126512 30 C 4.234065 4.383322 3.849063 4.427644 4.659271 31 C 3.577125 3.107882 2.563009 3.125083 3.625366 32 H 3.131745 4.461317 5.201031 6.635853 7.615264 33 H 1.080481 2.855218 3.537836 4.813281 5.837742 34 H 4.371110 2.654321 1.924550 2.489224 3.077225 35 H 4.873964 2.750369 2.166519 1.092135 2.154566 36 H 8.144418 5.732773 5.869375 4.953831 5.684015 37 H 8.577719 6.487591 6.781260 6.303493 7.067209 38 H 10.037575 8.262326 8.510651 8.263549 8.883169 39 H 8.598802 7.242863 6.914790 7.064619 7.216599 40 H 6.848892 5.128736 4.619391 4.608396 4.789677 41 H 3.910017 3.807477 2.725250 3.871180 3.833234 42 H 5.363528 6.108746 5.433806 6.185492 6.094437 43 H 4.889609 5.066404 4.698340 5.102195 5.372341 44 H 2.734606 1.090389 2.190281 2.808457 4.227277 45 H 3.309231 1.090326 2.180529 2.761525 4.198281 46 H 6.021916 4.220151 2.781443 2.169407 1.092020 47 H 6.795417 4.715572 3.510934 2.171636 1.092362 48 H 5.800464 4.242461 2.824767 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226562 1.365987 0.000000 19 C 7.735004 6.613747 5.702314 0.000000 20 C 3.596564 2.537526 1.474691 4.227706 0.000000 21 C 4.716963 3.034815 2.503556 3.719631 1.400220 22 C 5.972937 4.411658 3.775477 2.453567 2.420870 23 C 6.316496 5.202780 4.266844 1.435478 2.792227 24 C 5.538426 4.939310 3.764781 2.453883 2.420967 25 C 4.155794 3.756610 2.486834 3.720233 1.399825 26 C 3.866638 6.243166 5.748860 10.259901 6.750087 27 C 4.882333 7.241228 6.555604 10.499974 7.365000 28 C 6.138020 8.535047 7.909637 11.835961 8.746546 29 C 6.585715 8.991343 8.551659 12.881137 9.539875 30 C 5.874084 8.213823 7.955401 12.695038 9.080207 31 C 4.527643 6.847982 6.598206 11.452088 7.747500 32 H 6.810109 8.017905 7.115258 8.890691 7.194271 33 H 5.698035 7.609717 7.193108 11.233224 8.048775 34 H 2.454472 4.196851 3.177049 7.072818 3.773555 35 H 2.120028 4.267154 4.329062 9.790255 5.699078 36 H 3.489787 1.079772 2.208710 6.611327 2.939979 37 H 4.822903 2.753582 2.729186 4.584799 2.161083 38 H 6.859615 5.077238 4.648684 2.675227 3.403700 39 H 6.179883 5.875674 4.633387 2.675751 3.403951 40 H 3.778457 4.022946 2.686422 4.593755 2.150867 41 H 4.904320 7.144036 6.284343 9.742298 6.906703 42 H 7.650930 10.059164 9.629523 13.899865 10.611806 43 H 6.517589 8.772671 8.654731 13.586562 9.854597 44 H 3.356925 5.096227 4.951642 9.788391 6.059773 45 H 2.578865 3.930262 3.508505 8.030226 4.423013 46 H 2.771854 4.806179 4.202788 8.590979 5.103273 47 H 2.697488 4.501139 4.416751 9.468407 5.611675 48 H 3.440342 5.716538 5.412665 10.250103 6.538724 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407648 1.399661 0.000000 24 C 2.789119 2.426576 1.399113 0.000000 25 C 2.414316 2.789101 2.407622 1.386129 0.000000 26 C 8.006321 9.043044 8.998960 7.905678 6.703352 27 C 8.679780 9.582249 9.339084 8.133324 7.057946 28 C 10.062982 10.965588 10.699699 9.473827 8.422824 29 C 10.818807 11.821095 11.682109 10.511733 9.379247 30 C 10.293931 11.396726 11.420308 10.344036 9.121977 31 C 8.937360 10.064558 10.148257 9.122576 7.868145 32 H 7.952090 8.385351 8.109643 7.361040 6.873135 33 H 9.046274 10.004243 10.065975 9.180717 8.133531 34 H 5.092807 5.979292 5.819167 4.709985 3.527827 35 H 6.793353 8.061479 8.385839 7.534757 6.162472 36 H 2.942575 4.261898 5.272328 5.281338 4.281179 37 H 1.084411 2.133436 3.385717 3.873292 3.401892 38 H 2.146912 1.083867 2.157468 3.408323 3.872942 39 H 3.873093 3.408436 2.156913 1.083982 2.147664 40 H 3.395593 3.872653 3.390812 2.142503 1.083568 41 H 8.240188 9.027735 8.652625 7.394119 6.420567 42 H 11.896829 12.887982 12.721015 11.531007 10.420432 43 H 11.021285 12.176249 12.283214 11.253310 9.998522 44 H 6.997146 8.149478 8.469838 7.717766 6.493585 45 H 5.341416 6.429024 6.724729 6.024222 4.851300 46 H 6.461999 7.449133 7.319551 6.159835 4.928360 47 H 6.816998 7.974512 8.117406 7.144874 5.828547 48 H 7.844309 8.946474 8.938426 7.825026 6.542914 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405804 1.385324 0.000000 29 C 2.825142 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561913 5.495485 6.274087 7.041906 7.094904 33 H 3.048154 3.539601 3.914450 3.897679 3.446129 34 H 3.196835 3.609065 4.993438 5.876958 5.635021 35 H 2.758255 4.039962 4.998509 5.055473 4.099265 36 H 7.296797 8.316406 9.605180 10.031085 9.209073 37 H 8.304780 9.118924 10.487707 11.129123 10.479925 38 H 10.014367 10.598376 11.982579 12.807939 12.337848 39 H 8.132879 8.176126 9.463638 10.594377 10.568282 40 H 5.898887 6.138698 7.481879 8.487240 8.321001 41 H 2.145984 1.081634 2.146038 3.402907 3.867510 42 H 3.908120 3.404802 2.147614 1.083161 2.162272 43 H 3.410091 3.868880 3.377355 2.162253 1.083392 44 H 2.751986 3.992005 4.927431 4.986585 4.058074 45 H 3.461331 4.469249 5.690129 6.121473 5.430686 46 H 3.332353 3.678437 4.770886 5.476424 5.248614 47 H 4.010333 4.743117 5.667012 5.990344 5.426009 48 H 2.668841 3.205889 3.956891 4.271333 3.876162 31 32 33 34 35 31 C 0.000000 32 H 6.402671 0.000000 33 H 2.984567 4.162574 0.000000 34 H 4.434893 5.021178 4.936269 0.000000 35 H 2.823627 7.125723 4.719635 3.491899 0.000000 36 H 7.845599 8.831668 8.538835 5.237015 5.212244 37 H 9.101238 8.409906 9.218433 5.623277 6.806155 38 H 10.991066 9.131688 10.836256 7.000014 8.928298 39 H 9.423237 7.409019 9.460365 4.996417 8.072317 40 H 7.125144 6.520570 7.560789 2.753144 5.623823 41 H 3.366997 5.156411 4.121531 3.169294 4.522486 42 H 3.386794 7.800755 4.659705 6.930343 6.062797 43 H 2.135573 7.887637 3.963389 6.556608 4.571943 44 H 2.820924 5.160786 2.697714 3.633227 2.563463 45 H 4.113562 4.604317 3.797365 2.539285 3.069943 46 H 4.259103 7.388521 6.178327 2.649085 3.061376 47 H 4.433057 8.585717 6.758491 3.890601 2.512760 48 H 3.077183 7.833874 5.640305 3.743956 2.474039 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726919 2.457520 0.000000 39 H 6.291724 4.957231 4.303256 0.000000 40 H 4.747345 4.297982 4.956502 2.472229 0.000000 41 H 8.219773 8.790851 10.066173 7.334419 5.456604 42 H 11.095018 12.212197 13.879325 11.572907 9.508734 43 H 9.718848 11.123555 13.085587 11.529974 9.239101 44 H 5.986381 7.000478 8.945746 8.242410 6.075838 45 H 4.835839 5.446940 7.241101 6.598834 4.560816 46 H 5.817049 6.899478 8.476119 6.381101 4.040966 47 H 5.393109 7.007455 8.908399 7.555911 5.157715 48 H 6.714349 8.125951 9.937007 8.086141 5.700478 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474769 5.983505 4.537920 0.000000 45 H 4.538611 7.176627 6.087111 1.772034 0.000000 46 H 3.518011 6.436368 6.083091 4.762104 4.410775 47 H 4.911945 6.909878 6.006507 4.907689 4.852654 48 H 3.563822 5.172632 4.574440 4.424431 4.755958 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729769 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4894098451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4469542057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000065 -0.000012 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3662 3557. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3661 3473. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 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 -0.000000568 0.000001600 0.000001043 2 9 0.000000249 0.000001758 0.000001605 3 9 -0.000001659 -0.000000510 -0.000000565 4 8 -0.000000403 -0.000000215 -0.000000817 5 7 0.000000048 -0.000001012 -0.000000083 6 7 0.000002436 -0.000000675 -0.000000711 7 7 0.000001659 -0.000002425 0.000000632 8 7 -0.000001377 -0.000000128 0.000001023 9 7 -0.000000143 -0.000003357 -0.000002337 10 6 0.000003230 -0.000000808 -0.000000407 11 6 0.000002625 0.000000117 -0.000000034 12 6 0.000000565 -0.000000347 0.000000589 13 6 -0.000000196 0.000001149 0.000000397 14 6 -0.000000589 0.000001118 0.000000319 15 6 -0.000001756 0.000001220 0.000000584 16 6 0.000001444 0.000001124 0.000001198 17 6 0.000000222 0.000001573 0.000001179 18 6 0.000000718 0.000000460 -0.000001592 19 6 -0.000000232 -0.000002004 -0.000000592 20 6 -0.000000347 -0.000000335 -0.000000050 21 6 0.000001075 -0.000000731 -0.000000311 22 6 0.000000611 -0.000001115 -0.000001012 23 6 -0.000000196 -0.000001727 -0.000002416 24 6 -0.000000923 -0.000001798 -0.000000506 25 6 -0.000000560 -0.000000767 -0.000000368 26 6 0.000000233 0.000000480 -0.000000455 27 6 -0.000000983 0.000000103 -0.000000435 28 6 -0.000001290 0.000000124 0.000000255 29 6 -0.000000503 0.000000735 0.000000442 30 6 -0.000000057 0.000001256 0.000000553 31 6 -0.000000374 0.000001358 0.000000842 32 1 0.000001958 -0.000002456 -0.000001190 33 1 0.000001681 -0.000000228 0.000000329 34 1 -0.000000349 -0.000000735 0.000000381 35 1 -0.000000331 0.000002202 0.000000798 36 1 0.000000264 0.000001420 0.000001058 37 1 0.000000920 0.000000069 0.000000359 38 1 0.000001002 -0.000001294 -0.000000607 39 1 -0.000001177 -0.000002241 -0.000001369 40 1 -0.000001006 -0.000000919 -0.000000983 41 1 -0.000001158 -0.000000311 -0.000000644 42 1 -0.000000922 0.000000808 0.000000229 43 1 -0.000000064 0.000001839 0.000001247 44 1 0.000000560 0.000001202 0.000000710 45 1 0.000001462 0.000000223 0.000000550 46 1 -0.000001990 0.000000858 0.000000112 47 1 -0.000002042 0.000001739 0.000000593 48 1 -0.000001768 0.000001603 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003357 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001320 RMS 0.000000275 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= -2.65D-10 DEPred=-3.72D-10 R= 7.11D-01 Trust test= 7.11D-01 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 Eigenvalues --- 0.00000 0.00191 0.00367 0.00384 0.00572 Eigenvalues --- 0.00648 0.00792 0.00809 0.00966 0.01144 Eigenvalues --- 0.01491 0.01661 0.01811 0.01833 0.01940 Eigenvalues --- 0.01995 0.02080 0.02112 0.02159 0.02162 Eigenvalues --- 0.02195 0.02216 0.02232 0.02241 0.02256 Eigenvalues --- 0.02286 0.02390 0.02429 0.02450 0.02651 Eigenvalues --- 0.02692 0.02894 0.03783 0.04359 0.04608 Eigenvalues --- 0.04811 0.04922 0.05178 0.05476 0.05623 Eigenvalues --- 0.05680 0.05862 0.06234 0.06673 0.07269 Eigenvalues --- 0.07466 0.08010 0.08422 0.08723 0.12218 Eigenvalues --- 0.13004 0.13024 0.13430 0.14464 0.14992 Eigenvalues --- 0.15226 0.15565 0.15794 0.15799 0.15881 Eigenvalues --- 0.15991 0.16060 0.16115 0.16824 0.17221 Eigenvalues --- 0.17381 0.18739 0.19708 0.20123 0.21202 Eigenvalues --- 0.21423 0.21841 0.22056 0.22721 0.22969 Eigenvalues --- 0.23078 0.23314 0.24010 0.24201 0.24330 Eigenvalues --- 0.24842 0.25292 0.25353 0.26017 0.27564 Eigenvalues --- 0.27795 0.28755 0.29965 0.30202 0.30685 Eigenvalues --- 0.31411 0.31864 0.32928 0.33409 0.33709 Eigenvalues --- 0.34465 0.34507 0.34707 0.34941 0.35237 Eigenvalues --- 0.35429 0.35474 0.35524 0.35603 0.35612 Eigenvalues --- 0.35720 0.35868 0.36024 0.36529 0.36823 Eigenvalues --- 0.37342 0.37944 0.38558 0.40111 0.41215 Eigenvalues --- 0.42072 0.42981 0.43258 0.44242 0.44971 Eigenvalues --- 0.45652 0.46183 0.46838 0.47210 0.47431 Eigenvalues --- 0.48334 0.49056 0.49427 0.50159 0.50765 Eigenvalues --- 0.51780 0.53242 0.53863 0.54793 0.59951 Eigenvalues --- 0.62513 0.64509 1.27444 Eigenvalue 1 is 3.59D-10 Eigenvector: D5 D7 D6 D107 D17 1 0.21733 0.19656 0.19446 -0.18538 -0.18357 D27 A84 D47 D41 D46 1 -0.17634 -0.16237 0.16067 0.15687 0.14660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 106 105 104 103 102 RFO step: Lambda=-3.69468532D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09325 0.06231 0.02856 0.33333 0.48256 Iteration 1 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.976670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927246 6.676611 2 9 0 -2.008226 10.811957 2.835799 3 9 0 2.410638 9.471209 -0.001273 4 8 0 1.072970 8.393572 4.469777 5 7 0 1.117566 11.168646 5.085054 6 7 0 2.150457 10.905424 5.917312 7 7 0 2.702094 12.547881 4.464181 8 7 0 -0.511191 7.358213 6.486000 9 7 0 3.789612 4.282787 11.979363 10 6 0 3.071530 11.757042 5.506378 11 6 0 1.466691 12.143138 4.227422 12 6 0 -0.104991 10.395900 5.144851 13 6 0 -0.064654 9.168945 4.192745 14 6 0 -1.365129 8.318994 4.371650 15 6 0 -1.373255 7.103718 3.433120 16 6 0 -1.499131 7.858963 5.799885 17 6 0 -2.209192 7.235606 8.040150 18 6 0 -0.890803 7.007281 7.765121 19 6 0 2.997901 4.745135 11.268987 20 6 0 0.109868 6.429485 8.681376 21 6 0 -0.108321 6.399044 10.064157 22 6 0 0.832869 5.844374 10.916443 23 6 0 2.017666 5.317008 10.389954 24 6 0 2.251538 5.349792 9.010917 25 6 0 1.300912 5.903287 8.167527 26 6 0 0.061705 9.652647 2.750729 27 6 0 1.187188 9.326287 1.996227 28 6 0 1.312087 9.800871 0.700739 29 6 0 0.351360 10.601348 0.105453 30 6 0 -0.777139 10.933132 0.846809 31 6 0 -0.900397 10.457877 2.141112 32 1 0 4.041874 11.814034 5.978981 33 1 0 0.798890 12.522179 3.467285 34 1 0 0.906308 7.948032 5.319912 35 1 0 -2.219949 8.956330 4.135332 36 1 0 -2.757676 7.021924 8.945365 37 1 0 -1.011570 6.826196 10.485615 38 1 0 0.658272 5.826263 11.986002 39 1 0 3.170419 4.941454 8.606029 40 1 0 1.475866 5.925050 7.098397 41 1 0 1.960860 8.706607 2.429078 42 1 0 0.483667 10.955197 -0.909694 43 1 0 -1.560768 11.556284 0.432872 44 1 0 -0.945936 11.045303 4.899824 45 1 0 -0.211064 10.061036 6.177045 46 1 0 -0.493684 6.482372 3.614203 47 1 0 -2.269518 6.501846 3.599606 48 1 0 -1.364706 7.426089 2.389532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903359 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649587 4.244082 4.789670 0.000000 5 N 5.471329 3.867421 5.515799 2.842813 0.000000 6 N 5.991655 5.176784 6.095433 3.092852 1.352332 7 N 7.660141 5.277515 5.430574 4.462326 2.190548 8 N 2.553209 5.243417 7.422031 2.765266 4.374345 9 N 9.348976 12.643170 13.128477 8.981792 10.103781 10 C 7.267308 5.816279 5.999669 4.047433 2.083675 11 C 6.607571 3.972872 5.090393 3.777962 1.344267 12 C 4.096390 3.021113 5.802243 2.419222 1.447535 13 C 4.035576 2.884139 4.879366 1.404329 2.488506 14 C 2.848836 2.997878 5.891219 2.441212 3.846197 15 C 3.717740 3.809333 5.631866 2.953371 5.045464 16 C 1.733372 4.214873 7.179071 2.944605 4.279262 17 C 1.718069 6.317907 9.539666 4.986085 5.938747 18 C 2.539663 6.326326 8.791320 4.078909 5.341653 19 C 8.191771 11.531968 12.235171 7.952717 9.112529 20 C 3.986147 7.606783 9.483354 4.745816 6.033956 21 C 4.704414 8.679435 10.821100 6.055632 7.003097 22 C 6.078720 9.901793 11.612054 6.936539 7.901520 23 C 6.760751 10.171899 11.197740 6.738412 7.949453 24 C 6.292543 9.279705 9.911153 5.592457 7.110370 25 C 4.975523 7.966979 8.982808 4.463949 6.104037 26 C 5.264979 2.373994 3.622695 2.358612 2.976939 27 C 6.429325 3.622536 2.346878 2.646025 3.597219 28 C 7.599619 4.074954 1.344734 4.030299 4.596832 29 C 7.843139 3.614801 2.351432 4.943917 5.070041 30 C 6.923252 2.342293 3.608099 4.795640 4.648450 31 C 5.599403 1.354713 4.065252 3.684863 3.639253 32 H 8.067309 6.891115 6.626703 4.774060 3.125254 33 H 6.766880 3.347168 4.892549 4.257406 2.133256 34 H 4.128521 4.781986 5.735685 0.974173 3.236069 35 H 2.848601 2.275294 6.230484 3.357360 4.115254 36 H 2.454011 7.228612 10.618512 6.048650 6.864022 37 H 4.432424 8.683277 11.343827 6.556851 7.249562 38 H 6.777508 10.756094 12.651133 7.953407 8.739284 39 H 7.115038 9.725056 9.756105 5.781435 7.442405 40 H 4.914908 7.361420 7.990892 3.628440 5.628252 41 H 6.571790 4.511271 2.587184 2.247396 3.718466 42 H 8.877322 4.500974 2.596280 5.987312 6.031947 43 H 7.362413 2.555053 4.506449 5.765060 5.382056 44 H 4.131489 2.333048 6.145332 3.360446 2.075467 45 H 3.541340 3.867505 6.737420 2.709972 2.045605 46 H 4.208557 4.652424 5.517236 2.615167 5.169205 47 H 3.467415 4.385058 6.609637 3.938027 5.954655 48 H 4.613148 3.475252 4.914436 3.347492 5.237770 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471072 6.430054 0.000000 9 N 9.126589 11.223744 7.624447 0.000000 10 C 1.320036 1.359442 5.757191 9.913610 0.000000 11 C 2.203451 1.321397 5.648778 11.281563 2.088134 12 C 2.437900 3.601952 3.345328 9.962362 3.474722 13 C 3.300940 4.375589 2.955869 9.968016 4.273117 14 C 4.630122 5.868078 2.474426 10.036913 5.726405 15 C 5.748106 6.878260 3.182452 10.375505 6.760765 16 C 4.755439 6.435864 1.302892 8.885144 6.014325 17 C 6.081163 8.070226 2.305129 7.760295 7.399284 18 C 5.278179 7.382638 1.379640 6.862142 6.585000 19 C 8.204130 10.357399 6.482196 1.159830 9.076339 20 C 5.642524 7.870141 2.463316 5.387536 6.872766 21 C 6.527317 8.778744 3.726327 4.831194 7.719646 22 C 7.234748 9.490136 4.871040 3.508658 8.321061 23 C 7.159089 9.373833 5.079615 2.595309 8.150704 24 C 6.359690 8.525743 4.247545 3.509393 7.348948 25 C 5.550367 7.734902 2.868460 4.832157 6.669577 26 C 3.994945 4.276675 4.420960 11.309305 4.591420 27 C 4.335489 4.331790 5.188051 11.483575 4.666956 28 C 5.397734 4.862271 6.539126 12.798232 5.478724 29 C 6.091544 5.321038 7.209251 13.882922 6.156699 30 C 5.855047 5.272366 6.682159 13.748311 6.099398 31 C 4.875212 4.768931 5.351397 12.526736 5.365543 32 H 2.099246 2.151316 6.390760 9.632648 1.080819 33 H 3.231603 2.148638 6.123357 12.218325 3.147734 34 H 3.263581 5.011559 1.927940 8.129929 4.385375 35 H 5.106355 6.101957 3.316545 10.930949 6.141946 36 H 6.952729 8.968070 3.347874 7.718484 8.260001 37 H 6.892598 9.098716 4.065752 5.634852 8.110348 38 H 8.053166 10.292479 5.827910 3.491082 9.109526 39 H 6.621062 8.673636 4.887689 3.492366 7.487981 40 H 5.162767 7.232193 2.525348 5.645731 6.252424 41 H 4.127774 4.409814 4.938403 10.682811 4.473089 42 H 7.027708 6.027984 8.283980 14.885501 6.964623 43 H 6.654012 5.950353 7.440817 14.657823 6.873060 44 H 3.262283 3.969338 4.037274 10.875519 4.124865 45 H 2.521356 4.195806 2.736929 9.113752 3.755217 46 H 5.644393 6.908390 3.002436 9.651979 6.641778 47 H 6.655782 7.875211 3.486596 10.576276 7.731731 48 H 6.075143 6.861179 4.184990 11.331910 6.939169 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345452 1.553561 0.000000 14 C 4.760680 2.549377 1.563859 0.000000 15 C 5.838832 3.921349 2.560201 1.535513 0.000000 16 C 5.442692 2.967953 2.521245 1.506466 2.487532 17 C 7.220310 4.774713 4.810340 3.917151 4.684113 18 C 6.667092 4.355003 4.256428 3.668953 4.359850 19 C 10.327569 8.891801 8.889462 8.909644 9.277431 20 C 7.370515 5.318423 5.261455 4.931490 5.495310 21 C 8.339229 6.338331 6.492129 6.137622 6.787287 22 C 9.209732 7.409943 7.554233 7.334116 7.902725 23 C 9.212839 7.603415 7.588074 7.528293 7.942809 24 C 8.345499 6.779595 6.570043 6.589328 6.879477 25 C 7.381575 5.594346 5.322423 5.229923 5.568376 26 C 3.218254 2.512376 1.526219 2.538083 3.003632 27 C 3.604304 3.567581 2.533092 3.629269 3.682437 28 C 4.236462 4.702372 3.806423 4.779020 4.685254 29 C 4.540012 5.064187 4.350954 5.133801 5.126508 30 C 4.234080 4.383327 3.849062 4.427635 4.659267 31 C 3.577136 3.107887 2.563008 3.125076 3.625364 32 H 3.131746 4.461319 5.201030 6.635849 7.615255 33 H 1.080481 2.855222 3.537821 4.813275 5.837731 34 H 4.371095 2.654323 1.924553 2.489225 3.077216 35 H 4.873966 2.750370 2.166517 1.092135 2.154567 36 H 8.144390 5.732745 5.869367 4.953832 5.684027 37 H 8.577682 6.487560 6.781249 6.303492 7.067214 38 H 10.037529 8.262294 8.510640 8.263547 8.883174 39 H 8.598787 7.242862 6.914800 7.064626 7.216602 40 H 6.848883 5.128738 4.619402 4.608402 4.789677 41 H 3.909986 3.807476 2.725250 3.871180 3.833234 42 H 5.363535 6.108752 5.433805 6.185484 6.094431 43 H 4.889634 5.066410 4.698339 5.102185 5.372336 44 H 2.734618 1.090390 2.190283 2.808460 4.227282 45 H 3.309235 1.090326 2.180530 2.761526 4.198278 46 H 6.021908 4.220150 2.781447 2.169406 1.092020 47 H 6.795409 4.715572 3.510934 2.171636 1.092362 48 H 5.800448 4.242457 2.824758 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613746 5.702315 0.000000 20 C 3.596564 2.537526 1.474691 4.227706 0.000000 21 C 4.716962 3.034814 2.503557 3.719629 1.400220 22 C 5.972936 4.411657 3.775478 2.453564 2.420870 23 C 6.316496 5.202780 4.266844 1.435478 2.792228 24 C 5.538428 4.939311 3.764782 2.453884 2.420968 25 C 4.155795 3.756611 2.486835 3.720234 1.399825 26 C 3.866634 6.243159 5.748857 10.259904 6.750086 27 C 4.882332 7.241226 6.555606 10.499986 7.365004 28 C 6.138016 8.535043 7.909637 11.835975 8.746550 29 C 6.585708 8.991333 8.551654 12.881145 9.539875 30 C 5.874074 8.213808 7.955392 12.695039 9.080201 31 C 4.527633 6.847966 6.598195 11.452085 7.747492 32 H 6.810095 8.017870 7.115228 8.890634 7.194232 33 H 5.698027 7.609699 7.193091 11.233193 8.048752 34 H 2.454474 4.196855 3.177053 7.072821 3.773558 35 H 2.120031 4.267155 4.329063 9.790258 5.699079 36 H 3.489788 1.079773 2.208712 6.611327 2.939980 37 H 4.822903 2.753581 2.729188 4.584795 2.161084 38 H 6.859613 5.077237 4.648685 2.675221 3.403700 39 H 6.179886 5.875675 4.633388 2.675752 3.403951 40 H 3.778460 4.022948 2.686422 4.593757 2.150866 41 H 4.904322 7.144040 6.284349 9.742315 6.906713 42 H 7.650922 10.059154 9.629518 13.899875 10.611806 43 H 6.517577 8.772650 8.654718 13.586559 9.854588 44 H 3.356918 5.096200 4.951624 9.788370 6.059755 45 H 2.578855 3.930233 3.508482 8.030202 4.422989 46 H 2.771846 4.806177 4.202779 8.590977 5.103265 47 H 2.697497 4.501164 4.416767 9.468429 5.611693 48 H 3.440342 5.716548 5.412664 10.250100 6.538721 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006314 9.043037 8.998961 7.905687 6.703360 27 C 8.679780 9.582250 9.339093 8.133341 7.057960 28 C 10.062981 10.965589 10.699708 9.473845 8.422839 29 C 10.818801 11.821090 11.682114 10.511746 9.379257 30 C 10.293919 11.396715 11.420306 10.344043 9.121982 31 C 8.937346 10.064545 10.148252 9.122580 7.868147 32 H 7.952037 8.385290 8.109589 7.361003 6.873103 33 H 9.046244 10.004209 10.065945 9.180696 8.133513 34 H 5.092808 5.979292 5.819169 4.709991 3.527833 35 H 6.793353 8.061479 8.385841 7.534762 6.162477 36 H 2.942576 4.261899 5.272330 5.281339 4.281181 37 H 1.084410 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240193 9.027741 8.652638 7.394140 6.420587 42 H 11.896823 12.887978 12.721021 11.531022 10.420443 43 H 11.021269 12.176234 12.283209 11.253314 9.998524 44 H 6.997117 8.149448 8.469818 7.717757 6.493576 45 H 5.341384 6.428992 6.724704 6.024207 4.851286 46 H 6.461993 7.449128 7.319546 6.159830 4.928354 47 H 6.817020 7.974534 8.117426 7.144891 5.828563 48 H 7.844309 8.946472 8.938423 7.825022 6.542909 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380802 1.390395 0.000000 31 C 1.394872 2.378970 2.720554 2.394031 1.384297 32 H 5.561920 5.495493 6.274106 7.041934 7.094932 33 H 3.048132 3.539564 3.914417 3.897664 3.446132 34 H 3.196837 3.609066 4.993439 5.876958 5.635021 35 H 2.758247 4.039953 4.998495 5.055456 4.099247 36 H 7.296789 8.316403 9.605175 10.031073 9.209055 37 H 8.304770 9.118920 10.487701 11.129111 10.479907 38 H 10.014358 10.598373 11.982576 12.807930 12.337833 39 H 8.132895 8.176151 9.463665 10.594399 10.568297 40 H 5.898902 6.138720 7.481901 8.487258 8.321014 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908118 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377355 2.162253 1.083391 44 H 2.751989 3.992006 4.927433 4.986589 4.058079 45 H 3.461333 4.469251 5.690132 6.121477 5.430691 46 H 3.332369 3.678454 4.770903 5.476439 5.248626 47 H 4.010329 4.743112 5.667000 5.990328 5.425991 48 H 2.668833 3.205870 3.956872 4.271320 3.876156 31 32 33 34 35 31 C 0.000000 32 H 6.402690 0.000000 33 H 2.984569 4.162575 0.000000 34 H 4.434893 5.021167 4.936252 0.000000 35 H 2.823611 7.125724 4.719635 3.491902 0.000000 36 H 7.845580 8.831627 8.538813 5.237019 5.212245 37 H 9.101220 8.409850 9.218403 5.623279 6.806155 38 H 10.991049 9.131618 10.836217 7.000013 8.928297 39 H 9.423249 7.408992 9.460350 4.996426 8.072324 40 H 7.125155 6.520554 7.560779 2.753155 5.623830 41 H 3.366997 5.156407 4.121485 3.169296 4.522480 42 H 3.386794 7.800788 4.659693 6.930343 6.062780 43 H 2.135572 7.887671 3.963407 6.556608 4.571924 44 H 2.820929 5.160792 2.697731 3.633231 2.563468 45 H 4.113565 4.604315 3.797372 2.539288 3.069949 46 H 4.259114 7.388510 6.178317 2.649072 3.061377 47 H 4.433045 8.585711 6.758480 3.890601 2.512757 48 H 3.077180 7.833856 5.640286 3.743935 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726920 2.457519 0.000000 39 H 6.291725 4.957229 4.303252 0.000000 40 H 4.747347 4.297982 4.956500 2.472230 0.000000 41 H 8.219777 8.790852 10.066176 7.334448 5.456631 42 H 11.095005 12.212185 13.879316 11.572931 9.508752 43 H 9.718824 11.123533 13.085567 11.529987 9.239111 44 H 5.986349 7.000445 8.945712 8.242408 6.075840 45 H 4.835807 5.446905 7.241065 6.598827 4.560812 46 H 5.817050 6.899473 8.476113 6.381098 4.040959 47 H 5.393137 7.007479 8.908423 7.555926 5.157726 48 H 6.714362 8.125954 9.937007 8.086136 5.700471 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474768 5.983510 4.537927 0.000000 45 H 4.538611 7.176632 6.087116 1.772035 0.000000 46 H 3.518029 6.436383 6.083101 4.762110 4.410767 47 H 4.911945 6.909859 6.006486 4.907692 4.852655 48 H 3.563801 5.172619 4.574437 4.424437 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729771 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 3126.4907965658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4483408917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000006 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3004 2533. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000206 0.000002002 0.000001052 2 9 0.000000466 0.000002162 0.000001177 3 9 -0.000001633 -0.000000448 -0.000000662 4 8 -0.000000656 -0.000000510 0.000000051 5 7 0.000002259 -0.000000033 0.000000008 6 7 0.000001348 -0.000001592 -0.000000059 7 7 0.000002000 -0.000001073 -0.000000959 8 7 -0.000000029 0.000000580 0.000000512 9 7 -0.000000239 -0.000003046 -0.000002300 10 6 0.000001373 -0.000001812 -0.000000576 11 6 0.000001790 -0.000000456 0.000000724 12 6 0.000001180 0.000000196 0.000000282 13 6 -0.000000061 0.000000552 0.000000264 14 6 -0.000000379 0.000001026 0.000000812 15 6 -0.000001686 0.000001307 0.000000442 16 6 -0.000000497 0.000000921 0.000000839 17 6 0.000000336 0.000001066 0.000000573 18 6 0.000000015 0.000000329 -0.000000009 19 6 -0.000000081 -0.000002560 -0.000001205 20 6 0.000000019 -0.000000417 -0.000000149 21 6 0.000000587 -0.000000328 -0.000000207 22 6 0.000000380 -0.000001277 -0.000000729 23 6 -0.000000057 -0.000001763 -0.000001227 24 6 -0.000000680 -0.000001516 -0.000001228 25 6 -0.000000644 -0.000001233 -0.000000786 26 6 -0.000000301 0.000000255 0.000000301 27 6 -0.000000631 0.000000000 -0.000000178 28 6 -0.000001100 0.000000207 -0.000000055 29 6 -0.000000664 0.000000735 0.000000140 30 6 -0.000000206 0.000001409 0.000000782 31 6 -0.000000213 0.000001253 0.000000723 32 1 0.000002367 -0.000002313 -0.000000920 33 1 0.000001830 0.000000071 0.000000505 34 1 -0.000000349 -0.000000025 -0.000000490 35 1 -0.000000327 0.000001648 0.000001195 36 1 0.000000500 0.000001379 0.000000983 37 1 0.000000740 0.000000111 0.000000266 38 1 0.000000803 -0.000001220 -0.000000498 39 1 -0.000000919 -0.000002192 -0.000001678 40 1 -0.000000902 -0.000000857 -0.000000774 41 1 -0.000001129 -0.000000477 -0.000000606 42 1 -0.000001005 0.000000857 0.000000372 43 1 -0.000000094 0.000001969 0.000001135 44 1 0.000001273 0.000000877 0.000000792 45 1 0.000001388 0.000000253 0.000000321 46 1 -0.000002059 0.000000842 -0.000000024 47 1 -0.000002029 0.000001756 0.000000653 48 1 -0.000001876 0.000001385 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003046 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000569 RMS 0.000000157 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= -4.82D-11 DEPred=-5.98D-11 R= 8.07D-01 Trust test= 8.07D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 Eigenvalues --- 0.00000 0.00174 0.00223 0.00365 0.00404 Eigenvalues --- 0.00508 0.00631 0.00842 0.00978 0.01144 Eigenvalues --- 0.01341 0.01638 0.01725 0.01802 0.01864 Eigenvalues --- 0.01895 0.02020 0.02079 0.02116 0.02158 Eigenvalues --- 0.02163 0.02181 0.02197 0.02234 0.02242 Eigenvalues --- 0.02298 0.02315 0.02382 0.02442 0.02604 Eigenvalues --- 0.02760 0.03034 0.03342 0.03534 0.04126 Eigenvalues --- 0.04401 0.04753 0.04798 0.05262 0.05298 Eigenvalues --- 0.05503 0.05598 0.05870 0.06445 0.06526 Eigenvalues --- 0.07331 0.08066 0.08393 0.09415 0.12089 Eigenvalues --- 0.12666 0.12745 0.13339 0.14416 0.14788 Eigenvalues --- 0.15091 0.15334 0.15587 0.15718 0.15799 Eigenvalues --- 0.15962 0.16007 0.16023 0.16166 0.17231 Eigenvalues --- 0.17780 0.18093 0.19598 0.20150 0.20692 Eigenvalues --- 0.21713 0.21833 0.22397 0.22437 0.22891 Eigenvalues --- 0.23026 0.23490 0.23883 0.24275 0.24526 Eigenvalues --- 0.24740 0.24964 0.25069 0.25479 0.26229 Eigenvalues --- 0.27101 0.28760 0.29406 0.29897 0.30084 Eigenvalues --- 0.30762 0.32222 0.33013 0.33500 0.33819 Eigenvalues --- 0.34342 0.34493 0.34582 0.34954 0.35120 Eigenvalues --- 0.35275 0.35460 0.35486 0.35532 0.35571 Eigenvalues --- 0.35638 0.35794 0.35909 0.36265 0.36509 Eigenvalues --- 0.36584 0.37987 0.38771 0.39965 0.40748 Eigenvalues --- 0.41729 0.42912 0.43374 0.43994 0.44754 Eigenvalues --- 0.45506 0.45882 0.46462 0.47000 0.47343 Eigenvalues --- 0.48024 0.48700 0.49374 0.50207 0.50871 Eigenvalues --- 0.52582 0.53608 0.53784 0.55064 0.60364 Eigenvalues --- 0.62115 0.65352 1.27486 Eigenvalue 1 is 1.99D-11 Eigenvector: A85 D34 D33 D31 D30 1 -0.24757 0.20323 0.20062 0.18995 0.18735 D35 D73 D32 D52 D45 1 0.18610 0.17875 0.17283 -0.17255 0.16456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 105 104 103 RFO step: Lambda=-1.42745020D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.42977 0.30497 0.06023 0.02588 0.17915 Iteration 1 RMS(Cart)= 0.00005010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27559 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86003 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00001 0.00001 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 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3.07342 D32 -1.09345 0.00000 0.00000 -0.00003 -0.00003 -1.09348 D33 3.07556 0.00000 0.00000 -0.00003 -0.00003 3.07553 D34 -1.08537 0.00000 0.00000 -0.00003 -0.00003 -1.08540 D35 1.03091 0.00000 0.00000 -0.00003 -0.00003 1.03088 D36 -1.11244 0.00000 0.00000 -0.00002 -0.00002 -1.11247 D37 1.00982 0.00000 0.00000 -0.00002 -0.00002 1.00979 D38 3.12610 0.00000 0.00000 -0.00002 -0.00002 3.12607 D39 -1.04169 0.00000 0.00000 -0.00002 -0.00002 -1.04171 D40 1.09009 0.00000 0.00000 -0.00002 -0.00002 1.09007 D41 -3.13000 0.00000 0.00000 -0.00002 -0.00002 -3.13002 D42 3.12872 0.00000 0.00000 -0.00002 -0.00002 3.12869 D43 -1.02269 0.00000 0.00000 -0.00002 -0.00002 -1.02271 D44 1.04041 0.00000 0.00000 -0.00002 -0.00002 1.04039 D45 1.02418 0.00000 0.00000 -0.00002 -0.00003 1.02415 D46 -3.12723 0.00000 0.00000 -0.00002 -0.00002 -3.12725 D47 -1.06413 0.00000 0.00000 -0.00002 -0.00002 -1.06415 D48 -0.02907 0.00000 0.00000 0.00002 0.00002 -0.02905 D49 -3.13862 0.00000 0.00000 0.00000 0.00001 -3.13861 D50 2.04323 0.00000 0.00000 0.00002 0.00003 2.04325 D51 -1.06631 0.00000 0.00000 0.00000 0.00001 -1.06631 D52 -2.13121 0.00000 0.00000 0.00003 0.00003 -2.13118 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00678 0.00000 -0.00001 0.00001 0.00000 1.00678 D55 3.10332 0.00000 -0.00001 0.00001 0.00000 3.10332 D56 -1.08921 0.00000 -0.00001 0.00000 0.00000 -1.08922 D57 -1.13180 0.00000 -0.00001 0.00000 0.00000 -1.13181 D58 0.96475 0.00000 -0.00001 0.00000 -0.00001 0.96474 D59 3.05539 0.00000 -0.00001 0.00000 -0.00001 3.05539 D60 3.08473 0.00000 -0.00001 0.00000 0.00000 3.08473 D61 -1.10191 0.00000 -0.00001 0.00000 0.00000 -1.10191 D62 0.98874 0.00000 -0.00001 0.00000 0.00000 0.98874 D63 2.36960 0.00000 0.00000 0.00001 0.00001 2.36961 D64 -0.78747 0.00000 0.00000 0.00002 0.00002 -0.78745 D65 -1.76473 0.00000 0.00000 0.00001 0.00002 -1.76471 D66 1.36139 0.00000 0.00000 0.00002 0.00003 1.36141 D67 0.30958 0.00000 0.00000 0.00001 0.00001 0.30959 D68 -2.84749 0.00000 0.00000 0.00002 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0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00001 0.00001 0.01597 D89 3.13809 0.00000 0.00000 -0.00001 -0.00001 3.13808 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 -0.00001 -0.00001 0.00615 D92 -3.13144 0.00000 0.00000 -0.00001 0.00000 -3.13145 D93 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 -0.00001 -0.00001 -3.13517 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 -0.00003 -0.00003 -3.10958 D102 0.02705 0.00000 0.00000 -0.00002 -0.00002 0.02703 D103 0.00171 0.00000 0.00000 -0.00001 -0.00001 0.00170 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00002 0.00002 -0.02228 D106 3.10857 0.00000 0.00000 0.00003 0.00002 3.10859 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13924 0.00000 0.00000 0.00001 0.00001 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00001 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 -0.00001 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00001 0.00001 3.14015 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00001 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 -0.00001 -0.00001 -3.14033 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 -0.00001 -0.00001 -0.00873 D124 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.912054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992886 7.927208 6.676596 2 9 0 -2.008206 10.812016 2.835797 3 9 0 2.410607 9.471119 -0.001284 4 8 0 1.072951 8.393581 4.469781 5 7 0 1.117570 11.168629 5.085097 6 7 0 2.150427 10.905382 5.917386 7 7 0 2.702143 12.547833 4.464276 8 7 0 -0.511199 7.358202 6.485979 9 7 0 3.789656 4.282885 11.979359 10 6 0 3.071532 11.756978 5.506478 11 6 0 1.466738 12.143120 4.227482 12 6 0 -0.105006 10.395911 5.144857 13 6 0 -0.064669 9.168958 4.192748 14 6 0 -1.365146 8.319009 4.371645 15 6 0 -1.373290 7.103751 3.433092 16 6 0 -1.499145 7.858949 5.799870 17 6 0 -2.209200 7.235561 8.040128 18 6 0 -0.890809 7.007254 7.765095 19 6 0 2.997950 4.745228 11.268975 20 6 0 0.109872 6.429475 8.681351 21 6 0 -0.108317 6.399039 10.064132 22 6 0 0.832887 5.844401 10.916421 23 6 0 2.017698 5.317062 10.389936 24 6 0 2.251568 5.349839 9.010900 25 6 0 1.300927 5.903303 8.167505 26 6 0 0.061699 9.652658 2.750734 27 6 0 1.187173 9.326266 1.996231 28 6 0 1.312071 9.800822 0.700732 29 6 0 0.351355 10.601306 0.105438 30 6 0 -0.777131 10.933127 0.846797 31 6 0 -0.900389 10.457899 2.141109 32 1 0 4.041864 11.813946 5.979109 33 1 0 0.798967 12.522176 3.467326 34 1 0 0.906291 7.948051 5.319921 35 1 0 -2.219964 8.956356 4.135345 36 1 0 -2.757682 7.021872 8.945343 37 1 0 -1.011577 6.826173 10.485586 38 1 0 0.658290 5.826292 11.985980 39 1 0 3.170460 4.941525 8.606014 40 1 0 1.475883 5.925066 7.098375 41 1 0 1.960834 8.706575 2.429085 42 1 0 0.483657 10.955127 -0.909720 43 1 0 -1.560751 11.556283 0.432850 44 1 0 -0.945929 11.045336 4.899812 45 1 0 -0.211109 10.061043 6.177047 46 1 0 -0.493722 6.482397 3.614155 47 1 0 -2.269556 6.501880 3.599576 48 1 0 -1.364750 7.426140 2.389509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903411 0.000000 3 F 8.727856 5.419681 0.000000 4 O 4.649577 4.244085 4.789659 0.000000 5 N 5.471337 3.867427 5.515864 2.842797 0.000000 6 N 5.991627 5.176788 6.095528 3.092840 1.352331 7 N 7.660150 5.277537 5.430690 4.462298 2.190546 8 N 2.553209 5.243442 7.421991 2.765248 4.374325 9 N 9.348972 12.643159 13.128418 8.981763 10.103681 10 C 7.267289 5.816290 5.999785 4.047408 2.083671 11 C 6.607596 3.972891 5.090476 3.777939 1.344267 12 C 4.096409 3.021104 5.802269 2.419223 1.447535 13 C 4.035579 2.884145 4.879364 1.404327 2.488506 14 C 2.848832 2.997905 5.891195 2.441211 3.846197 15 C 3.717727 3.809345 5.631807 2.953385 5.045468 16 C 1.733370 4.214911 7.179042 2.944596 4.279261 17 C 1.718069 6.317949 9.539636 4.986071 5.938740 18 C 2.539661 6.326355 8.791281 4.078891 5.341631 19 C 8.191768 11.531955 12.235103 7.952681 9.112423 20 C 3.986145 7.606800 9.483308 4.745794 6.033911 21 C 4.704407 8.679445 10.821056 6.055605 7.003041 22 C 6.078713 9.901792 11.612001 6.936507 7.901443 23 C 6.760748 10.171894 11.197679 6.738379 7.949364 24 C 6.292544 9.279706 9.911090 5.592429 7.110289 25 C 4.975524 7.966990 8.982751 4.463925 6.103976 26 C 5.264985 2.373995 3.622696 2.358607 2.976959 27 C 6.429313 3.622536 2.346879 2.646015 3.597254 28 C 7.599608 4.074955 1.344734 4.030290 4.596889 29 C 7.843141 3.614801 2.351431 4.943909 5.070102 30 C 6.923270 2.342293 3.608099 4.795634 4.648498 31 C 5.599427 1.354713 4.065253 3.684860 3.639280 32 H 8.067276 6.891126 6.626835 4.774035 3.125250 33 H 6.766927 3.347192 4.892605 4.257379 2.133255 34 H 4.128509 4.781993 5.735671 0.974172 3.236033 35 H 2.848598 2.275333 6.230478 3.357358 4.115254 36 H 2.454011 7.228655 10.618482 6.048636 6.864013 37 H 4.432411 8.683287 11.343788 6.556824 7.249516 38 H 6.777499 10.756090 12.651082 7.953374 8.739204 39 H 7.115040 9.725052 9.756033 5.781406 7.442314 40 H 4.914913 7.361435 7.990830 3.628420 5.628200 41 H 6.571766 4.511272 2.587183 2.247385 3.718494 42 H 8.877321 4.500973 2.596280 5.987304 6.032019 43 H 7.362442 2.555055 4.506447 5.765057 5.382107 44 H 4.131551 2.333029 6.145343 3.360448 2.075466 45 H 3.541339 3.867488 6.737446 2.709981 2.045603 46 H 4.208544 4.652429 5.517153 2.615184 5.169208 47 H 3.467393 4.385080 6.609576 3.938037 5.954657 48 H 4.613134 3.475250 4.914382 3.347515 5.237779 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471022 6.430017 0.000000 9 N 9.126448 11.223569 7.624445 0.000000 10 C 1.320037 1.359442 5.757136 9.913423 0.000000 11 C 2.203452 1.321397 5.648760 11.281438 2.088133 12 C 2.437897 3.601950 3.345336 9.962324 3.474719 13 C 3.300939 4.375589 2.955864 9.967991 4.273113 14 C 4.630108 5.868081 2.474426 10.036912 5.726395 15 C 5.748104 6.878265 3.182462 10.375547 6.760762 16 C 4.755411 6.435857 1.302893 8.885141 6.014299 17 C 6.081116 8.070207 2.305132 7.760291 7.399238 18 C 5.278120 7.382596 1.379641 6.862139 6.584936 19 C 8.203980 10.357222 6.482192 1.159830 9.076146 20 C 5.642438 7.870063 2.463315 5.387534 6.872666 21 C 6.527216 8.778652 3.726324 4.831190 7.719531 22 C 7.234625 9.490010 4.871035 3.508654 8.320912 23 C 7.158955 9.373684 5.079611 2.595308 8.150536 24 C 6.359569 8.525604 4.247544 3.509395 7.348792 25 C 5.550268 7.734797 2.868460 4.832158 6.669454 26 C 3.994971 4.276706 4.420950 11.309273 4.591447 27 C 4.335542 4.331844 5.188022 11.483529 4.667013 28 C 5.397812 4.862370 6.539097 12.798183 5.478819 29 C 6.091622 5.321150 7.209232 13.882880 6.156799 30 C 5.855103 5.272455 6.682154 13.748280 6.099473 31 C 4.875243 4.768980 5.351400 12.526711 5.365583 32 H 2.099246 2.151316 6.390693 9.632418 1.080819 33 H 3.231603 2.148639 6.123351 12.218218 3.147733 34 H 3.263533 5.011507 1.927924 8.129904 4.385316 35 H 5.106338 6.101970 3.316542 10.930939 6.141940 36 H 6.952676 8.968048 3.347877 7.718481 8.259949 37 H 6.892508 9.098641 4.065746 5.634848 8.110249 38 H 8.053040 10.292350 5.827904 3.491075 9.109375 39 H 6.620935 8.673478 4.887687 3.492372 7.487811 40 H 5.162682 7.232097 2.525352 5.645733 6.252314 41 H 4.127825 4.409852 4.938364 10.682759 4.473137 42 H 7.027800 6.028120 8.283958 14.885456 6.964744 43 H 6.654070 5.950449 7.440821 14.657798 6.873139 44 H 3.262279 3.969335 4.037310 10.875500 4.124861 45 H 2.521346 4.195801 2.736940 9.113729 3.755209 46 H 5.644395 6.908384 3.002451 9.652037 6.641772 47 H 6.655773 7.875217 3.486606 10.576330 7.731724 48 H 6.075155 6.861196 4.185000 11.331954 6.939183 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345453 1.553562 0.000000 14 C 4.760691 2.549379 1.563860 0.000000 15 C 5.838841 3.921353 2.560205 1.535514 0.000000 16 C 5.442700 2.967969 2.521247 1.506465 2.487530 17 C 7.220314 4.774729 4.810340 3.917149 4.684112 18 C 6.667073 4.355012 4.256423 3.668951 4.359857 19 C 10.327441 8.891758 8.889432 8.909639 9.277469 20 C 7.370466 5.318418 5.261443 4.931489 5.495329 21 C 8.339169 6.338317 6.492111 6.137614 6.787302 22 C 9.209644 7.409915 7.554209 7.334107 7.902747 23 C 9.212733 7.603382 7.588049 7.528289 7.942842 24 C 8.345401 6.779570 6.570023 6.589330 6.879516 25 C 7.381503 5.594334 5.322410 5.229927 5.568410 26 C 3.218280 2.512378 1.526218 2.538082 3.003620 27 C 3.604346 3.567592 2.533089 3.629255 3.682406 28 C 4.236538 4.702392 3.806422 4.779003 4.685205 29 C 4.540101 5.064208 4.350954 5.133788 5.126458 30 C 4.234154 4.383340 3.849063 4.427632 4.659233 31 C 3.577180 3.107890 2.563010 3.125083 3.625351 32 H 3.131745 4.461315 5.201025 6.635834 7.615251 33 H 1.080481 2.855220 3.537821 4.813293 5.837740 34 H 4.371056 2.654315 1.924551 2.489230 3.077249 35 H 4.873985 2.750360 2.166516 1.092136 2.154568 36 H 8.144392 5.732758 5.869366 4.953830 5.684027 37 H 8.577636 6.487548 6.781230 6.303479 7.067217 38 H 10.037440 8.262263 8.510614 8.263536 8.883193 39 H 8.598673 7.242832 6.914779 7.064630 7.216648 40 H 6.848818 5.128733 4.619394 4.608413 4.789717 41 H 3.910013 3.807489 2.725246 3.871162 3.833205 42 H 5.363639 6.108777 5.433806 6.185468 6.094372 43 H 4.889714 5.066426 4.698342 5.102187 5.372303 44 H 2.734616 1.090390 2.190286 2.808480 4.227292 45 H 3.309233 1.090326 2.180528 2.761514 4.198277 46 H 6.021907 4.220159 2.781450 2.169404 1.092018 47 H 6.795421 4.715574 3.510937 2.171636 1.092363 48 H 5.800463 4.242456 2.824764 2.173954 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735000 6.613745 5.702313 0.000000 20 C 3.596562 2.537526 1.474691 4.227704 0.000000 21 C 4.716955 3.034810 2.503555 3.719628 1.400220 22 C 5.972928 4.411653 3.775475 2.453563 2.420868 23 C 6.316492 5.202778 4.266842 1.435479 2.792226 24 C 5.538429 4.939312 3.764782 2.453883 2.420967 25 C 4.155797 3.756612 2.486835 3.720233 1.399824 26 C 3.866634 6.243159 5.748849 10.259867 6.750070 27 C 4.882314 7.241208 6.555579 10.499933 7.364971 28 C 6.137998 8.535025 7.909611 11.835919 8.746516 29 C 6.585699 8.991329 8.551639 12.881097 9.539852 30 C 5.874079 8.213819 7.955392 12.695003 9.080192 31 C 4.527647 6.847983 6.598202 11.452056 7.747490 32 H 6.810059 8.017806 7.115146 8.890399 7.194109 33 H 5.698049 7.609723 7.193089 11.233084 8.048721 34 H 2.454468 4.196839 3.177034 7.072789 3.773535 35 H 2.120030 4.267152 4.329058 9.790245 5.699073 36 H 3.489787 1.079773 2.208714 6.611330 2.939982 37 H 4.822891 2.753573 2.729184 4.584795 2.161083 38 H 6.859604 5.077232 4.648682 2.675221 3.403698 39 H 6.179888 5.875677 4.633388 2.675752 3.403950 40 H 3.778467 4.022952 2.686424 4.593757 2.150867 41 H 4.904296 7.144010 6.284311 9.742255 6.906669 42 H 7.650910 10.059147 9.629501 13.899824 10.611780 43 H 6.517590 8.772674 8.654728 13.586531 9.854588 44 H 3.356964 5.096255 4.951666 9.788349 6.059779 45 H 2.578859 3.930240 3.508492 8.030173 4.422991 46 H 2.771845 4.806180 4.202792 8.591030 5.103294 47 H 2.697492 4.501159 4.416775 9.468480 5.611716 48 H 3.440341 5.716547 5.412672 10.250139 6.538740 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407646 1.399661 0.000000 24 C 2.789117 2.426574 1.399110 0.000000 25 C 2.414315 2.789099 2.407620 1.386129 0.000000 26 C 8.006294 9.043009 8.998929 7.905660 6.703340 27 C 8.679745 9.582207 9.339045 8.133295 7.057920 28 C 10.062947 10.965546 10.699658 9.473795 8.422795 29 C 10.818777 11.821056 11.682073 10.511706 9.379224 30 C 10.293907 11.396693 11.420278 10.344017 9.121964 31 C 8.937338 10.064528 10.148230 9.122562 7.868138 32 H 7.951895 8.385109 8.109386 7.360815 6.872955 33 H 9.046205 10.004142 10.065858 9.180614 8.133457 34 H 5.092780 5.979260 5.819139 4.709968 3.527813 35 H 6.793338 8.061461 8.385830 7.534759 6.162477 36 H 2.942575 4.261898 5.272332 5.281343 4.281185 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146910 1.083867 2.157467 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395593 3.872651 3.390811 2.142504 1.083569 41 H 8.240149 9.027690 8.652582 7.394085 6.420535 42 H 11.896798 12.887944 12.720978 11.530978 10.420407 43 H 11.021267 12.176222 12.283189 11.253296 9.998514 44 H 6.997133 8.149448 8.469809 7.717753 6.493588 45 H 5.341373 6.428971 6.724683 6.024196 4.851286 46 H 6.462019 7.449163 7.319593 6.159883 4.928399 47 H 6.817038 7.974563 8.117470 7.144941 5.828604 48 H 7.844323 8.946493 8.938455 7.825062 6.542943 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405804 1.385324 0.000000 29 C 2.825141 2.428871 1.384964 0.000000 30 C 2.442992 2.785981 2.380802 1.390396 0.000000 31 C 1.394873 2.378970 2.720555 2.394031 1.384296 32 H 5.561950 5.495556 6.274210 7.042043 7.095011 33 H 3.048147 3.539585 3.914472 3.897741 3.446205 34 H 3.196834 3.609056 4.993428 5.876951 5.635018 35 H 2.758255 4.039953 4.998496 5.055461 4.099260 36 H 7.296789 8.316385 9.605159 10.031071 9.209068 37 H 8.304750 9.118887 10.487671 11.129092 10.479899 38 H 10.014328 10.598331 11.982535 12.807897 12.337811 39 H 8.132864 8.176100 9.463607 10.594350 10.568264 40 H 5.898885 6.138680 7.481855 8.487223 8.320996 41 H 2.145983 1.081634 2.146037 3.402905 3.867509 42 H 3.908119 3.404802 2.147614 1.083162 2.162273 43 H 3.410091 3.868879 3.377354 2.162252 1.083391 44 H 2.751982 3.992005 4.927439 4.986595 4.058080 45 H 3.461333 4.469263 5.690151 6.121494 5.430697 46 H 3.332348 3.678406 4.770835 5.476373 5.248579 47 H 4.010322 4.743083 5.666954 5.990281 5.425963 48 H 2.668824 3.205847 3.956824 4.271262 3.876108 31 32 33 34 35 31 C 0.000000 32 H 6.402732 0.000000 33 H 2.984611 4.162575 0.000000 34 H 4.434894 5.021105 4.936218 0.000000 35 H 2.823630 7.125713 4.719668 3.491901 0.000000 36 H 7.845599 8.831554 8.538839 5.237003 5.212241 37 H 9.101214 8.409725 9.218378 5.623249 6.806132 38 H 10.991030 9.131433 10.836149 6.999979 8.928276 39 H 9.423226 7.408788 9.460252 4.996405 8.072324 40 H 7.125148 6.520423 7.560727 2.753144 5.623838 41 H 3.366997 5.156462 4.121491 3.169282 4.522476 42 H 3.386795 7.800922 4.659785 6.930336 6.062782 43 H 2.135573 7.887755 3.963491 6.556608 4.571942 44 H 2.820921 5.160788 2.697728 3.633234 2.563476 45 H 4.113563 4.604306 3.797370 2.539288 3.069915 46 H 4.259092 7.388503 6.178312 2.649116 3.061376 47 H 4.433038 8.585700 6.758497 3.890630 2.512759 48 H 3.077157 7.833872 5.640296 3.743973 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336564 0.000000 38 H 4.726917 2.457519 0.000000 39 H 6.291730 4.957230 4.303252 0.000000 40 H 4.747352 4.297982 4.956500 2.472229 0.000000 41 H 8.219747 8.790810 10.066126 7.334388 5.456578 42 H 11.095001 12.212165 13.879284 11.572878 9.508713 43 H 9.718851 11.123535 13.085555 11.529961 9.239101 44 H 5.986404 7.000465 8.945709 8.242396 6.075855 45 H 4.835810 5.446893 7.241041 6.598814 4.560821 46 H 5.817054 6.899487 8.476147 6.381158 4.041010 47 H 5.393133 7.007482 8.908449 7.555984 5.157773 48 H 6.714362 8.125955 9.937024 8.086184 5.700513 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518628 0.000000 44 H 4.474770 5.983520 4.537931 0.000000 45 H 4.538627 7.176653 6.087124 1.772039 0.000000 46 H 3.517984 6.436305 6.083056 4.762123 4.410781 47 H 4.911917 6.909800 6.006459 4.907707 4.852648 48 H 3.563789 5.172550 4.574386 4.424433 4.755948 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774570 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319475 0.0729777 0.0655442 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4918494511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4493938529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000029 -0.000015 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2370 82. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3644 3508. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 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 -0.000001086 0.000002096 0.000001157 2 9 0.000000474 0.000001232 0.000001270 3 9 -0.000001238 -0.000000362 -0.000000604 4 8 0.000000318 -0.000000230 -0.000000096 5 7 -0.000000304 -0.000000165 0.000000312 6 7 0.000002892 -0.000001326 -0.000001621 7 7 0.000002456 -0.000001598 -0.000000672 8 7 -0.000001644 0.000000487 0.000001549 9 7 0.000001316 -0.000002422 -0.000001653 10 6 0.000002135 -0.000000897 0.000000840 11 6 0.000001845 -0.000001463 0.000000013 12 6 0.000001065 0.000000266 0.000000083 13 6 -0.000000289 0.000000970 0.000000440 14 6 -0.000001218 0.000001730 -0.000000348 15 6 -0.000002478 0.000001732 0.000000111 16 6 0.000000826 0.000001644 0.000000658 17 6 0.000000987 0.000001240 0.000000411 18 6 0.000000238 0.000000375 0.000000407 19 6 -0.000002415 -0.000004316 -0.000001756 20 6 -0.000000419 0.000000283 -0.000000254 21 6 0.000000201 -0.000000287 -0.000000826 22 6 0.000000465 -0.000001727 0.000000212 23 6 0.000000878 -0.000000989 -0.000000728 24 6 -0.000000535 -0.000001060 -0.000001717 25 6 -0.000000460 -0.000001474 -0.000001160 26 6 -0.000000533 0.000000415 -0.000000380 27 6 -0.000000481 -0.000000030 -0.000001564 28 6 -0.000001437 0.000000254 0.000000649 29 6 -0.000001245 0.000000594 0.000000095 30 6 0.000000276 0.000001304 -0.000000004 31 6 -0.000000271 0.000001625 0.000001291 32 1 0.000002354 -0.000002297 -0.000000978 33 1 0.000001812 0.000000259 0.000000621 34 1 -0.000000520 -0.000000868 -0.000000017 35 1 -0.000000266 0.000001593 0.000001071 36 1 0.000000700 0.000001182 0.000000778 37 1 0.000000969 -0.000000011 0.000000339 38 1 0.000001095 -0.000001003 -0.000000507 39 1 -0.000000864 -0.000002428 -0.000001610 40 1 -0.000001110 -0.000000991 -0.000000566 41 1 -0.000001103 -0.000000535 -0.000000515 42 1 -0.000000834 0.000000975 0.000000574 43 1 -0.000000199 0.000002139 0.000001470 44 1 0.000001495 0.000000017 0.000001192 45 1 0.000000913 0.000000460 0.000000656 46 1 -0.000001276 0.000000337 0.000000041 47 1 -0.000001648 0.000002061 0.000000553 48 1 -0.000001840 0.000001210 0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004316 RMS 0.000001205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002250 RMS 0.000000377 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 DE= 1.27D-10 DEPred=-2.91D-11 R=-4.36D+00 Trust test=-4.36D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 Eigenvalues --- 0.00000 0.00185 0.00289 0.00340 0.00469 Eigenvalues --- 0.00642 0.00821 0.00931 0.01024 0.01229 Eigenvalues --- 0.01463 0.01628 0.01719 0.01815 0.01862 Eigenvalues --- 0.01940 0.02024 0.02090 0.02119 0.02149 Eigenvalues --- 0.02175 0.02196 0.02217 0.02234 0.02241 Eigenvalues --- 0.02257 0.02349 0.02391 0.02468 0.02645 Eigenvalues --- 0.02660 0.02731 0.03341 0.03702 0.04265 Eigenvalues --- 0.04367 0.04811 0.05150 0.05304 0.05518 Eigenvalues --- 0.05617 0.05640 0.05884 0.06096 0.07038 Eigenvalues --- 0.07517 0.08006 0.08359 0.08705 0.12275 Eigenvalues --- 0.12471 0.13070 0.13461 0.14647 0.14824 Eigenvalues --- 0.15075 0.15543 0.15682 0.15750 0.15891 Eigenvalues --- 0.15981 0.16039 0.16071 0.16612 0.17153 Eigenvalues --- 0.17370 0.18164 0.19265 0.20160 0.20307 Eigenvalues --- 0.21188 0.21868 0.21960 0.22554 0.22614 Eigenvalues --- 0.22754 0.23337 0.23891 0.24249 0.24576 Eigenvalues --- 0.24706 0.25111 0.25300 0.26106 0.27085 Eigenvalues --- 0.27572 0.28169 0.29625 0.29745 0.30616 Eigenvalues --- 0.31526 0.32290 0.32780 0.33625 0.33908 Eigenvalues --- 0.34373 0.34468 0.34612 0.34875 0.35195 Eigenvalues --- 0.35408 0.35483 0.35520 0.35556 0.35609 Eigenvalues --- 0.35656 0.35743 0.35789 0.36391 0.36715 Eigenvalues --- 0.37033 0.37818 0.38252 0.39290 0.40456 Eigenvalues --- 0.41892 0.42623 0.43349 0.43543 0.44832 Eigenvalues --- 0.45518 0.46000 0.46628 0.47177 0.47326 Eigenvalues --- 0.48263 0.48912 0.49102 0.49865 0.50211 Eigenvalues --- 0.51397 0.53086 0.53999 0.54631 0.59953 Eigenvalues --- 0.62589 0.65819 1.27436 Eigenvalue 1 is 2.27D-10 Eigenvector: A85 D52 D50 D48 D101 1 0.31382 -0.25248 -0.23907 -0.23071 0.21224 D6 D67 D106 D63 D5 1 0.18800 0.18274 -0.18199 0.17720 0.16459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 105 104 RFO step: Lambda=-9.05212962D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06394 0.50926 0.28090 0.11877 0.02713 Iteration 1 RMS(Cart)= 0.00006374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 -0.00001 -0.00001 2.60713 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00001 0.00001 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 -0.00001 2.95526 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 -0.00001 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 -0.00001 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00001 0.00001 1.90091 A17 1.86003 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92943 A23 1.86952 0.00000 0.00000 0.00000 0.00001 1.86953 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 -0.00001 -0.00001 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00001 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 -0.00001 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 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0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00001 0.00000 0.00001 3.14140 A85 3.14203 0.00000 -0.00003 0.00003 0.00000 3.14203 D1 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D2 3.12770 0.00000 -0.00001 0.00000 -0.00001 3.12768 D3 0.00809 0.00000 0.00000 -0.00001 -0.00001 0.00808 D4 -3.11300 0.00000 0.00001 0.00000 0.00001 -3.11298 D5 1.26201 0.00000 0.00001 0.00002 0.00003 1.26204 D6 -0.85162 0.00000 0.00001 0.00002 0.00003 -0.85158 D7 -2.95252 0.00000 0.00001 0.00002 0.00002 -2.95249 D8 0.00514 0.00000 0.00001 0.00000 0.00001 0.00515 D9 3.08652 0.00000 0.00000 0.00000 0.00000 3.08652 D10 -0.00620 0.00000 -0.00001 0.00000 0.00000 -0.00620 D11 -3.14044 0.00000 0.00000 0.00000 0.00001 -3.14044 D12 -3.08116 0.00000 0.00000 0.00000 0.00001 -3.08115 D13 0.06778 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 -0.00001 -0.00001 -0.00001 0.01596 D89 3.13808 0.00000 0.00000 -0.00001 -0.00001 3.13808 D90 0.00048 0.00000 0.00000 -0.00001 -0.00001 0.00048 D91 0.00615 0.00000 0.00001 -0.00001 0.00000 0.00615 D92 -3.13145 0.00000 0.00001 -0.00001 0.00000 -3.13145 D93 3.14150 0.00000 -0.00001 0.00000 0.00000 3.14150 D94 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14060 0.00000 0.00000 0.00001 0.00001 3.14062 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13517 0.00000 0.00001 0.00000 0.00001 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 -0.00001 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10958 0.00000 0.00003 0.00002 0.00005 -3.10953 D102 0.02703 0.00000 0.00001 0.00002 0.00003 0.02706 D103 0.00170 0.00000 0.00001 0.00000 0.00001 0.00171 D104 3.13831 0.00000 0.00000 -0.00001 -0.00001 3.13830 D105 -0.02228 0.00000 -0.00002 -0.00001 -0.00003 -0.02231 D106 3.10859 0.00000 -0.00002 -0.00002 -0.00004 3.10854 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 -0.00001 0.00001 0.00000 -0.00193 D109 3.13925 0.00000 -0.00001 0.00000 -0.00001 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 -0.00001 -0.00037 D111 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D112 -3.13694 0.00000 0.00001 0.00001 0.00001 -3.13693 D113 -3.14047 0.00000 0.00001 0.00000 0.00001 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14015 0.00000 -0.00001 0.00000 -0.00001 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00001 0.00067 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14033 0.00000 0.00001 0.00001 0.00002 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 -0.00002 -0.00002 3.13178 D122 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00074 D123 -0.00873 0.00000 0.00001 -0.00001 0.00000 -0.00873 D124 -3.13978 0.00000 0.00001 0.00000 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.174693D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992887 7.927217 6.676612 2 9 0 -2.008232 10.811947 2.835791 3 9 0 2.410665 9.471244 -0.001249 4 8 0 1.072956 8.393556 4.469778 5 7 0 1.117573 11.168643 5.085032 6 7 0 2.150466 10.905423 5.917282 7 7 0 2.702104 12.547867 4.464139 8 7 0 -0.511190 7.358241 6.486020 9 7 0 3.789607 4.282763 11.979351 10 6 0 3.071542 11.757034 5.506338 11 6 0 1.466697 12.143130 4.227393 12 6 0 -0.104987 10.395901 5.144840 13 6 0 -0.064662 9.168935 4.192742 14 6 0 -1.365139 8.318995 4.371660 15 6 0 -1.373275 7.103709 3.433141 16 6 0 -1.499136 7.858971 5.799900 17 6 0 -2.209194 7.235603 8.040159 18 6 0 -0.890801 7.007300 7.765133 19 6 0 2.997906 4.745138 11.268981 20 6 0 0.109870 6.429502 8.681386 21 6 0 -0.108337 6.399015 10.064163 22 6 0 0.832849 5.844334 10.916444 23 6 0 2.017666 5.317011 10.389954 24 6 0 2.251554 5.349839 9.010922 25 6 0 1.300926 5.903336 8.167536 26 6 0 0.061697 9.652631 2.750723 27 6 0 1.187191 9.326288 1.996230 28 6 0 1.312103 9.800891 0.700751 29 6 0 0.351380 10.601369 0.105463 30 6 0 -0.777131 10.933136 0.846809 31 6 0 -0.900401 10.457868 2.141106 32 1 0 4.041892 11.814020 5.978929 33 1 0 0.798892 12.522174 3.467260 34 1 0 0.906281 7.948016 5.319913 35 1 0 -2.219955 8.956335 4.135341 36 1 0 -2.757682 7.021907 8.945369 37 1 0 -1.011603 6.826133 10.485622 38 1 0 0.658239 5.826184 11.986000 39 1 0 3.170445 4.941525 8.606034 40 1 0 1.475892 5.925129 7.098409 41 1 0 1.960864 8.706613 2.429085 42 1 0 0.483699 10.955233 -0.909677 43 1 0 -1.560757 11.556292 0.432871 44 1 0 -0.945936 11.045303 4.899821 45 1 0 -0.211048 10.061037 6.177036 46 1 0 -0.493696 6.482372 3.614221 47 1 0 -2.269531 6.501832 3.599646 48 1 0 -1.364742 7.426066 2.389549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903379 0.000000 3 F 8.727899 5.419680 0.000000 4 O 4.649588 4.244084 4.789672 0.000000 5 N 5.471367 3.867424 5.515750 2.842821 0.000000 6 N 5.991692 5.176784 6.095374 3.092858 1.352329 7 N 7.660180 5.277518 5.430491 4.462337 2.190549 8 N 2.553210 5.243414 7.422039 2.765253 4.374334 9 N 9.348973 12.643175 13.128465 8.981787 10.103799 10 C 7.267347 5.816280 5.999592 4.047442 2.083674 11 C 6.607608 3.972875 5.090330 3.777973 1.344268 12 C 4.096425 3.021116 5.802217 2.419224 1.447536 13 C 4.035589 2.884141 4.879363 1.404328 2.488512 14 C 2.848835 2.997878 5.891239 2.441207 3.846199 15 C 3.717716 3.809335 5.631914 2.953366 5.045469 16 C 1.733371 4.214877 7.179087 2.944599 4.279268 17 C 1.718070 6.317917 9.539677 4.986079 5.938768 18 C 2.539663 6.326326 8.791324 4.078898 5.341655 19 C 8.191769 11.531968 12.235155 7.952707 9.112535 20 C 3.986147 7.606784 9.483354 4.745807 6.033961 21 C 4.704416 8.679455 10.821113 6.055641 7.003139 22 C 6.078720 9.901812 11.612063 6.936547 7.901563 23 C 6.760749 10.171900 11.197732 6.738404 7.949463 24 C 6.292538 9.279690 9.911131 5.592432 7.110345 25 C 4.975518 7.966963 8.982791 4.463920 6.104008 26 C 5.264993 2.373996 3.622692 2.358615 2.976939 27 C 6.429341 3.622537 2.346875 2.646030 3.597195 28 C 7.599639 4.074955 1.344733 4.030304 4.596793 29 C 7.843163 3.614803 2.351430 4.943921 5.070005 30 C 6.923275 2.342295 3.608098 4.795643 4.648430 31 C 5.599421 1.354714 4.065251 3.684866 3.639248 32 H 8.067348 6.891115 6.626615 4.774064 3.125253 33 H 6.766916 3.347174 4.892498 4.257421 2.133258 34 H 4.128508 4.781982 5.735691 0.974174 3.236086 35 H 2.848608 2.275292 6.230502 3.357355 4.115254 36 H 2.454010 7.228625 10.618523 6.048646 6.864053 37 H 4.432429 8.683311 11.343852 6.556873 7.249631 38 H 6.777511 10.756125 12.651149 7.953425 8.739348 39 H 7.115032 9.725032 9.756071 5.781400 7.442361 40 H 4.914901 7.361387 7.990862 3.628387 5.628189 41 H 6.571803 4.511271 2.587180 2.247402 3.718439 42 H 8.877349 4.500975 2.596279 5.987316 6.031905 43 H 7.362438 2.555056 4.506448 5.765064 5.382037 44 H 4.131520 2.333055 6.145316 3.360450 2.075472 45 H 3.541383 3.867512 6.737391 2.709961 2.045604 46 H 4.208536 4.652418 5.517272 2.615149 5.169198 47 H 3.467375 4.385071 6.609697 3.938016 5.954660 48 H 4.613125 3.475256 4.914505 3.347501 5.237785 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471060 6.430045 0.000000 9 N 9.126614 11.223771 7.624441 0.000000 10 C 1.320037 1.359441 5.757180 9.913639 0.000000 11 C 2.203448 1.321397 5.648768 11.281583 2.088132 12 C 2.437899 3.601953 3.345317 9.962373 3.474723 13 C 3.300943 4.375594 2.955863 9.968017 4.273121 14 C 4.630122 5.868080 2.474428 10.036908 5.726407 15 C 5.748108 6.878265 3.182459 10.375490 6.760768 16 C 4.755444 6.435870 1.302892 8.885138 6.014331 17 C 6.081186 8.070249 2.305127 7.760291 7.399308 18 C 5.278183 7.382642 1.379636 6.862139 6.585005 19 C 8.204142 10.357411 6.482190 1.159830 9.076352 20 C 5.642532 7.870149 2.463311 5.387535 6.872774 21 C 6.527367 8.778794 3.726327 4.831194 7.719700 22 C 7.234802 9.490190 4.871038 3.508659 8.321119 23 C 7.159105 9.373848 5.079610 2.595309 8.150721 24 C 6.359665 8.525717 4.247536 3.509391 7.348921 25 C 5.550336 7.734872 2.868451 4.832155 6.669545 26 C 3.994940 4.276673 4.420958 11.309305 4.591415 27 C 4.335460 4.331755 5.188055 11.483572 4.666922 28 C 5.397689 4.862208 6.539134 12.798226 5.478667 29 C 6.091502 5.320978 7.209258 13.882917 6.156646 30 C 5.855023 5.272334 6.682163 13.748311 6.099369 31 C 4.875204 4.768922 5.351397 12.526738 5.365534 32 H 2.099247 2.151315 6.390748 9.632681 1.080819 33 H 3.231601 2.148637 6.123351 12.218345 3.147732 34 H 3.263603 5.011583 1.927917 8.129930 4.385400 35 H 5.106354 6.101957 3.316546 10.930947 6.141946 36 H 6.952764 8.968106 3.347872 7.718481 8.260037 37 H 6.892678 9.098798 4.065756 5.634854 8.110433 38 H 8.053244 10.292560 5.827911 3.491082 9.109612 39 H 6.621013 8.673585 4.887679 3.492363 7.487927 40 H 5.162696 7.232125 2.525336 5.645727 6.252352 41 H 4.127740 4.409774 4.938409 10.682806 4.473048 42 H 7.027657 6.027910 8.283990 14.885494 6.964558 43 H 6.653990 5.950321 7.440822 14.657825 6.873032 44 H 3.262285 3.969346 4.037259 10.875526 4.124870 45 H 2.521351 4.195807 2.736908 9.113757 3.755215 46 H 5.644384 6.908381 3.002446 9.651962 6.641769 47 H 6.655782 7.875217 3.486596 10.576241 7.731733 48 H 6.075156 6.861195 4.185000 11.331900 6.939184 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345458 1.553565 0.000000 14 C 4.760684 2.549378 1.563857 0.000000 15 C 5.838839 3.921352 2.560200 1.535515 0.000000 16 C 5.442698 2.967958 2.521246 1.506468 2.487530 17 C 7.220330 4.774730 4.810345 3.917149 4.684098 18 C 6.667094 4.355004 4.256425 3.668950 4.359843 19 C 10.327577 8.891804 8.889459 8.909638 9.277417 20 C 7.370520 5.318425 5.261453 4.931487 5.495302 21 C 8.339272 6.338364 6.492146 6.137627 6.787276 22 C 9.209777 7.409974 7.554249 7.334119 7.902710 23 C 9.212851 7.603421 7.588073 7.528289 7.942796 24 C 8.345475 6.779574 6.570024 6.589318 6.879468 25 C 7.381546 5.594321 5.322402 5.229912 5.568370 26 C 3.218254 2.512375 1.526220 2.538087 3.003639 27 C 3.604276 3.567567 2.533092 3.629283 3.682467 28 C 4.236412 4.702352 3.806422 4.779039 4.685297 29 C 4.539963 5.064169 4.350954 5.133819 5.126549 30 C 4.234052 4.383317 3.849063 4.427648 4.659294 31 C 3.577130 3.107884 2.563009 3.125081 3.625376 32 H 3.131744 4.461319 5.201031 6.635849 7.615255 33 H 1.080481 2.855224 3.537832 4.813281 5.837743 34 H 4.371115 2.654328 1.924549 2.489208 3.077196 35 H 4.873965 2.750369 2.166514 1.092136 2.154571 36 H 8.144421 5.732770 5.869374 4.953829 5.684006 37 H 8.577753 6.487615 6.781280 6.303503 7.067202 38 H 10.037598 8.262342 8.510666 8.263554 8.883159 39 H 8.598741 7.242827 6.914771 7.064612 7.216595 40 H 6.848820 5.128685 4.619360 4.608385 4.789676 41 H 3.909957 3.807461 2.725249 3.871194 3.833265 42 H 5.363476 6.108730 5.433805 6.185505 6.094478 43 H 4.889607 5.066402 4.698340 5.102197 5.372361 44 H 2.734626 1.090391 2.190288 2.808459 4.227285 45 H 3.309236 1.090326 2.180527 2.761524 4.198276 46 H 6.021902 4.220143 2.781435 2.169404 1.092020 47 H 6.795418 4.715576 3.510933 2.171639 1.092362 48 H 5.800466 4.242468 2.824766 2.173957 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431364 0.000000 18 C 2.226557 1.365988 0.000000 19 C 7.734998 6.613743 5.702313 0.000000 20 C 3.596560 2.537524 1.474690 4.227705 0.000000 21 C 4.716963 3.034810 2.503558 3.719629 1.400220 22 C 5.972934 4.411652 3.775477 2.453566 2.420869 23 C 6.316491 5.202776 4.266842 1.435478 2.792226 24 C 5.538419 4.939308 3.764779 2.453882 2.420967 25 C 4.155786 3.756608 2.486832 3.720232 1.399824 26 C 3.866639 6.243165 5.748855 10.259900 6.750085 27 C 4.882343 7.241234 6.555608 10.499978 7.365005 28 C 6.138032 8.535054 7.909642 11.835965 8.746552 29 C 6.585724 8.991347 8.551660 12.881136 9.539877 30 C 5.874087 8.213821 7.955395 12.695035 9.080203 31 C 4.527640 6.847975 6.598196 11.452083 7.747493 32 H 6.810100 8.017895 7.115233 8.890649 7.194241 33 H 5.698035 7.609719 7.193094 11.233201 8.048758 34 H 2.454455 4.196839 3.177035 7.072817 3.773547 35 H 2.120034 4.267158 4.329062 9.790255 5.699078 36 H 3.489784 1.079773 2.208713 6.611327 2.939980 37 H 4.822907 2.753575 2.729189 4.584796 2.161084 38 H 6.859615 5.077233 4.648686 2.675223 3.403700 39 H 6.179876 5.875672 4.633385 2.675748 3.403950 40 H 3.778447 4.022946 2.686420 4.593754 2.150866 41 H 4.904334 7.144048 6.284351 9.742305 6.906713 42 H 7.650941 10.059170 9.629525 13.899865 10.611809 43 H 6.517590 8.772665 8.654723 13.586556 9.854591 44 H 3.356916 5.096210 4.951618 9.788369 6.059751 45 H 2.578856 3.930254 3.508479 8.030198 4.422986 46 H 2.771845 4.806165 4.202774 8.590962 5.103259 47 H 2.697490 4.501135 4.416749 9.468398 5.611672 48 H 3.440343 5.716535 5.412660 10.250092 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399110 0.000000 25 C 2.414314 2.789099 2.407620 1.386129 0.000000 26 C 8.006331 9.043053 8.998960 7.905668 6.703340 27 C 8.679796 9.582264 9.339089 8.133321 7.057943 28 C 10.062997 10.965601 10.699704 9.473826 8.422823 29 C 10.818818 11.821104 11.682110 10.511728 9.379241 30 C 10.293938 11.396732 11.420305 10.344027 9.121966 31 C 8.937365 10.064562 10.148252 9.122563 7.868130 32 H 7.952095 8.385354 8.109609 7.360973 6.873069 33 H 9.046285 10.004251 10.065956 9.180675 8.133489 34 H 5.092815 5.979300 5.819165 4.709972 3.527807 35 H 6.793361 8.061484 8.385839 7.534753 6.162468 36 H 2.942571 4.261893 5.272328 5.281340 4.281182 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156910 1.083981 2.147664 40 H 3.395592 3.872651 3.390810 2.142502 1.083569 41 H 8.240208 9.027753 8.652634 7.394120 6.420569 42 H 11.896840 12.887992 12.721017 11.531004 10.420428 43 H 11.021289 12.176252 12.283210 11.253299 9.998509 44 H 6.997142 8.149473 8.469819 7.717733 6.493549 45 H 5.341415 6.429020 6.724703 6.024177 4.851251 46 H 6.461982 7.449113 7.319533 6.159823 4.928350 47 H 6.816987 7.974497 8.117397 7.144873 5.828549 48 H 7.844303 8.946464 8.938416 7.825017 6.542907 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405802 1.385322 0.000000 29 C 2.825140 2.428870 1.384963 0.000000 30 C 2.442993 2.785981 2.380801 1.390396 0.000000 31 C 1.394873 2.378971 2.720555 2.394032 1.384298 32 H 5.561912 5.495454 6.274042 7.041875 7.094899 33 H 3.048140 3.539546 3.914376 3.897619 3.446107 34 H 3.196838 3.609073 4.993445 5.876962 5.635023 35 H 2.758249 4.039964 4.998512 5.055474 4.099260 36 H 7.296797 8.316413 9.605188 10.031089 9.209070 37 H 8.304801 9.118949 10.487731 11.129143 10.479941 38 H 10.014385 10.598396 11.982599 12.807954 12.337861 39 H 8.132865 8.176120 9.463634 10.594369 10.568270 40 H 5.898864 6.138685 7.481870 8.487228 8.320983 41 H 2.145982 1.081633 2.146036 3.402904 3.867508 42 H 3.908118 3.404800 2.147612 1.083161 2.162272 43 H 3.410091 3.868879 3.377354 2.162254 1.083392 44 H 2.751996 3.992002 4.927423 4.986579 4.058076 45 H 3.461330 4.469235 5.690111 6.121460 5.430683 46 H 3.332362 3.678469 4.770931 5.476465 5.248639 47 H 4.010341 4.743145 5.667053 5.990384 5.426033 48 H 2.668851 3.205917 3.956934 4.271378 3.876193 31 32 33 34 35 31 C 0.000000 32 H 6.402679 0.000000 33 H 2.984567 4.162573 0.000000 34 H 4.434893 5.021190 4.936271 0.000000 35 H 2.823614 7.125722 4.719638 3.491887 0.000000 36 H 7.845592 8.831665 8.538842 5.237006 5.212248 37 H 9.101253 8.409941 9.218469 5.623295 6.806169 38 H 10.991078 9.131713 10.836281 7.000029 8.928308 39 H 9.423222 7.408932 9.460311 4.996400 8.072311 40 H 7.125121 6.520477 7.560725 2.753103 5.623813 41 H 3.366996 5.156360 4.121467 3.169306 4.522491 42 H 3.386795 7.800715 4.659638 6.930348 6.062800 43 H 2.135573 7.887640 3.963381 6.556608 4.571936 44 H 2.820933 5.160797 2.697740 3.633232 2.563464 45 H 4.113564 4.604312 3.797375 2.539280 3.069950 46 H 4.259113 7.388496 6.178316 2.649044 3.061377 47 H 4.433066 8.585709 6.758496 3.890572 2.512770 48 H 3.077199 7.833867 5.640309 3.743929 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336556 0.000000 38 H 4.726913 2.457520 0.000000 39 H 6.291726 4.957230 4.303251 0.000000 40 H 4.747349 4.297982 4.956499 2.472230 0.000000 41 H 8.219785 8.790879 10.066197 7.334417 5.456596 42 H 11.095023 12.212216 13.879340 11.572901 9.508724 43 H 9.718842 11.123568 13.085598 11.529961 9.239082 44 H 5.986368 7.000491 8.945754 8.242373 6.075790 45 H 4.835838 5.446963 7.241112 6.598782 4.560749 46 H 5.817033 6.899460 8.476097 6.381092 4.040961 47 H 5.393099 7.007440 8.908382 7.555912 5.157724 48 H 6.714343 8.125947 9.936999 8.086133 5.700471 41 42 43 44 45 41 H 0.000000 42 H 4.287848 0.000000 43 H 4.950490 2.518632 0.000000 44 H 4.474762 5.983497 4.537925 0.000000 45 H 4.538590 7.176612 6.087112 1.772037 0.000000 46 H 3.518048 6.436415 6.083113 4.762104 4.410755 47 H 4.911977 6.909925 6.006529 4.907697 4.852652 48 H 3.563849 5.172683 4.574470 4.424448 4.755958 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319501 0.0729772 0.0655436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4913382284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4488825175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000020 0.000012 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3675 3585. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000787 0.000002841 0.000001990 2 9 0.000000751 0.000001523 0.000000586 3 9 -0.000000735 -0.000000578 -0.000001354 4 8 -0.000000161 -0.000001221 0.000000706 5 7 0.000000050 0.000000514 -0.000001631 6 7 0.000003561 -0.000002098 0.000001544 7 7 0.000000934 -0.000001273 -0.000000645 8 7 -0.000000622 0.000001256 -0.000002252 9 7 0.000000677 -0.000002072 -0.000001923 10 6 0.000001632 -0.000002524 -0.000000628 11 6 0.000001976 0.000000297 -0.000000454 12 6 0.000001019 -0.000001202 0.000000678 13 6 -0.000000261 0.000002393 0.000000147 14 6 -0.000001245 0.000000764 0.000000697 15 6 -0.000001051 0.000001586 0.000000672 16 6 -0.000000608 0.000001222 -0.000001385 17 6 -0.000001135 0.000000334 0.000000164 18 6 -0.000000310 -0.000000692 0.000003194 19 6 -0.000001866 -0.000004705 -0.000001405 20 6 -0.000000292 -0.000000417 0.000000226 21 6 -0.000000270 -0.000000672 -0.000000740 22 6 0.000001559 -0.000000802 0.000000063 23 6 0.000000533 -0.000000752 -0.000000886 24 6 -0.000000604 -0.000002288 -0.000001290 25 6 -0.000000158 -0.000000889 -0.000001232 26 6 -0.000000866 0.000001389 0.000001423 27 6 -0.000000811 -0.000000204 0.000000343 28 6 -0.000000917 -0.000000340 0.000000043 29 6 -0.000001929 0.000001273 -0.000000062 30 6 -0.000000267 0.000001516 0.000001437 31 6 0.000000211 0.000001372 0.000000616 32 1 0.000002316 -0.000002288 -0.000000517 33 1 0.000001684 -0.000000291 0.000000453 34 1 0.000000687 0.000000720 -0.000001316 35 1 -0.000000392 0.000001184 0.000001426 36 1 0.000000761 0.000001425 0.000001074 37 1 0.000001166 0.000000194 0.000000261 38 1 0.000000784 -0.000001032 -0.000000562 39 1 -0.000000792 -0.000001905 -0.000001708 40 1 -0.000000987 -0.000000939 -0.000000713 41 1 -0.000000854 -0.000000932 -0.000000443 42 1 -0.000001015 0.000000769 0.000000170 43 1 0.000000022 0.000001882 0.000001177 44 1 0.000002224 0.000000639 0.000000741 45 1 0.000001116 0.000000739 0.000000304 46 1 -0.000002408 0.000000733 -0.000000322 47 1 -0.000002120 0.000001930 0.000000692 48 1 -0.000001774 0.000001624 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004705 RMS 0.000001299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002997 RMS 0.000000478 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= 5.59D-11 DEPred=-2.17D-10 R=-2.57D-01 Trust test=-2.57D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00199 0.00316 0.00404 0.00616 Eigenvalues --- 0.00654 0.00825 0.00946 0.01120 0.01262 Eigenvalues --- 0.01484 0.01587 0.01720 0.01829 0.01891 Eigenvalues --- 0.01989 0.02075 0.02109 0.02126 0.02152 Eigenvalues --- 0.02164 0.02197 0.02207 0.02234 0.02254 Eigenvalues --- 0.02273 0.02348 0.02379 0.02462 0.02518 Eigenvalues --- 0.02588 0.02646 0.03216 0.03533 0.04265 Eigenvalues --- 0.04502 0.04945 0.05204 0.05250 0.05563 Eigenvalues --- 0.05585 0.05725 0.05924 0.06245 0.07330 Eigenvalues --- 0.07512 0.07914 0.08518 0.08675 0.12347 Eigenvalues --- 0.12658 0.13186 0.13754 0.14686 0.14912 Eigenvalues --- 0.15228 0.15566 0.15760 0.15830 0.15879 Eigenvalues --- 0.16009 0.16052 0.16097 0.16503 0.17175 Eigenvalues --- 0.17548 0.18350 0.19511 0.20284 0.20534 Eigenvalues --- 0.21329 0.21786 0.21966 0.22589 0.22712 Eigenvalues --- 0.23066 0.23419 0.23941 0.24256 0.24477 Eigenvalues --- 0.24830 0.25139 0.25502 0.26077 0.27085 Eigenvalues --- 0.27880 0.28746 0.28978 0.29952 0.30200 Eigenvalues --- 0.31211 0.31848 0.32893 0.33942 0.34093 Eigenvalues --- 0.34437 0.34488 0.34659 0.35001 0.35228 Eigenvalues --- 0.35424 0.35443 0.35534 0.35550 0.35596 Eigenvalues --- 0.35639 0.35800 0.35878 0.36444 0.36890 Eigenvalues --- 0.36965 0.38190 0.38486 0.39212 0.40298 Eigenvalues --- 0.42021 0.42860 0.43598 0.43793 0.45047 Eigenvalues --- 0.45522 0.46151 0.46673 0.47150 0.47526 Eigenvalues --- 0.48236 0.49021 0.49335 0.49767 0.50243 Eigenvalues --- 0.51651 0.53359 0.54085 0.54631 0.59930 Eigenvalues --- 0.62502 0.65661 1.27469 Eigenvalue 1 is 4.47D-09 Eigenvector: A85 D19 D18 D31 D17 1 0.30515 -0.23905 -0.22525 -0.18691 -0.17691 D53 D34 D56 D55 D37 1 0.16818 -0.15669 -0.15477 -0.15314 -0.14980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 105 RFO step: Lambda=-1.66252790D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07610 0.06938 0.40351 0.38816 0.06286 Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60713 0.00000 0.00001 0.00000 0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 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0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.849438D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927240 6.676613 2 9 0 -2.008216 10.811971 2.835798 3 9 0 2.410631 9.471180 -0.001278 4 8 0 1.072973 8.393580 4.469783 5 7 0 1.117568 11.168660 5.085047 6 7 0 2.150463 10.905439 5.917300 7 7 0 2.702090 12.547900 4.464170 8 7 0 -0.511187 7.358225 6.486009 9 7 0 3.789607 4.282765 11.979358 10 6 0 3.071532 11.757060 5.506364 11 6 0 1.466687 12.143156 4.227418 12 6 0 -0.104987 10.395912 5.144848 13 6 0 -0.064651 9.168952 4.192748 14 6 0 -1.365126 8.319003 4.371658 15 6 0 -1.373257 7.103725 3.433129 16 6 0 -1.499127 7.858971 5.799893 17 6 0 -2.209192 7.235596 8.040151 18 6 0 -0.890801 7.007282 7.765125 19 6 0 2.997894 4.745117 11.268987 20 6 0 0.109869 6.429483 8.681379 21 6 0 -0.108330 6.399023 10.064158 22 6 0 0.832857 5.844347 10.916444 23 6 0 2.017662 5.316997 10.389956 24 6 0 2.251544 5.349802 9.010921 25 6 0 1.300919 5.903299 8.167532 26 6 0 0.061707 9.652647 2.750729 27 6 0 1.187188 9.326279 1.996227 28 6 0 1.312084 9.800853 0.700735 29 6 0 0.351359 10.601329 0.105446 30 6 0 -0.777136 10.933124 0.846803 31 6 0 -0.900392 10.457879 2.141109 32 1 0 4.041879 11.814052 5.978962 33 1 0 0.798882 12.522199 3.467285 34 1 0 0.906313 7.948049 5.319922 35 1 0 -2.219947 8.956338 4.135341 36 1 0 -2.757677 7.021905 8.945363 37 1 0 -1.011586 6.826163 10.485615 38 1 0 0.658252 5.826219 11.986000 39 1 0 3.170431 4.941476 8.606035 40 1 0 1.475882 5.925078 7.098404 41 1 0 1.960859 8.706599 2.429080 42 1 0 0.483664 10.955169 -0.909705 43 1 0 -1.560764 11.556276 0.432864 44 1 0 -0.945934 11.045312 4.899821 45 1 0 -0.211056 10.061051 6.177044 46 1 0 -0.493685 6.482380 3.614209 47 1 0 -2.269519 6.501852 3.599619 48 1 0 -1.364713 7.426092 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903375 0.000000 3 F 8.727877 5.419680 0.000000 4 O 4.649590 4.244083 4.789669 0.000000 5 N 5.471346 3.867412 5.515809 2.842817 0.000000 6 N 5.991672 5.176776 6.095437 3.092851 1.352332 7 N 7.660157 5.277503 5.430597 4.462334 2.190548 8 N 2.553210 5.243424 7.422027 2.765265 4.374351 9 N 9.348976 12.643179 13.128475 8.981794 10.103804 10 C 7.267325 5.816267 5.999680 4.047436 2.083674 11 C 6.607586 3.972860 5.090418 3.777972 1.344267 12 C 4.096405 3.021109 5.802248 2.419222 1.447535 13 C 4.035582 2.884140 4.879366 1.404329 2.488508 14 C 2.848835 2.997886 5.891215 2.441212 3.846199 15 C 3.717731 3.809339 5.631856 2.953375 5.045468 16 C 1.733372 4.214883 7.179067 2.944605 4.279269 17 C 1.718069 6.317922 9.539663 4.986087 5.938768 18 C 2.539664 6.326336 8.791317 4.078910 5.341669 19 C 8.191770 11.531978 12.235172 7.952722 9.112554 20 C 3.986148 7.606793 9.483352 4.745818 6.033976 21 C 4.704413 8.679451 10.821105 6.055640 7.003129 22 C 6.078719 9.901809 11.612060 6.936547 7.901554 23 C 6.760750 10.171909 11.197741 6.738416 7.949477 24 C 6.292543 9.279709 9.911146 5.592456 7.110380 25 C 4.975523 7.966983 8.982799 4.463945 6.104044 26 C 5.264984 2.373995 3.622695 2.358612 2.976941 27 C 6.429327 3.622536 2.346878 2.646025 3.597225 28 C 7.599619 4.074954 1.344735 4.030299 4.596839 29 C 7.843143 3.614801 2.351431 4.943917 5.070047 30 C 6.923259 2.342293 3.608099 4.795640 4.648451 31 C 5.599411 1.354713 4.065252 3.684863 3.639251 32 H 8.067327 6.891103 6.626711 4.774061 3.125253 33 H 6.766893 3.347157 4.892585 4.257420 2.133256 34 H 4.128522 4.781987 5.735685 0.974172 3.236068 35 H 2.848600 2.275305 6.230484 3.357360 4.115254 36 H 2.454012 7.228629 10.618509 6.048652 6.864047 37 H 4.432422 8.683296 11.343836 6.556861 7.249601 38 H 6.777507 10.756113 12.651143 7.953419 8.739325 39 H 7.115039 9.725056 9.756093 5.781430 7.442407 40 H 4.914909 7.361417 7.990874 3.628427 5.628245 41 H 6.571789 4.511271 2.587184 2.247396 3.718474 42 H 8.877325 4.500974 2.596279 5.987312 6.031954 43 H 7.362421 2.555053 4.506449 5.765061 5.382055 44 H 4.131504 2.333042 6.145339 3.360446 2.075468 45 H 3.541360 3.867504 6.737422 2.709969 2.045605 46 H 4.208549 4.652428 5.517221 2.615170 5.169210 47 H 3.467401 4.385068 6.609627 3.938029 5.954659 48 H 4.613140 3.475257 4.914429 3.347500 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471077 6.430062 0.000000 9 N 9.126617 11.223778 7.624445 0.000000 10 C 1.320036 1.359442 5.757197 9.913645 0.000000 11 C 2.203451 1.321397 5.648786 11.281590 2.088133 12 C 2.437900 3.601952 3.345333 9.962377 3.474722 13 C 3.300939 4.375593 2.955871 9.968020 4.273118 14 C 4.630122 5.868081 2.474427 10.036911 5.726407 15 C 5.748108 6.878266 3.182454 10.375501 6.760768 16 C 4.755445 6.435871 1.302892 8.885142 6.014332 17 C 6.081187 8.070248 2.305129 7.760294 7.399308 18 C 5.278197 7.382656 1.379640 6.862140 6.585018 19 C 8.204161 10.357435 6.482196 1.159830 9.076375 20 C 5.642547 7.870164 2.463315 5.387535 6.872790 21 C 6.527354 8.778782 3.726327 4.831195 7.719687 22 C 7.234789 9.490178 4.871040 3.508660 8.321106 23 C 7.159117 9.373864 5.079615 2.595308 8.150737 24 C 6.359702 8.525758 4.247544 3.509390 7.348963 25 C 5.550375 7.734913 2.868459 4.832155 6.669587 26 C 3.994942 4.276680 4.420960 11.309308 4.591419 27 C 4.335489 4.331803 5.188049 11.483576 4.666960 28 C 5.397735 4.862286 6.539124 12.798232 5.478729 29 C 6.091544 5.321048 7.209250 13.882924 6.156702 30 C 5.855044 5.272368 6.682160 13.748316 6.099396 31 C 4.875207 4.768929 5.351400 12.526742 5.365538 32 H 2.099246 2.151316 6.390767 9.632688 1.080819 33 H 3.231603 2.148637 6.123365 12.218351 3.147733 34 H 3.263576 5.011563 1.927940 8.129930 4.385374 35 H 5.106354 6.101958 3.316544 10.930948 6.141946 36 H 6.952757 8.968097 3.347873 7.718481 8.260029 37 H 6.892644 9.098761 4.065752 5.634855 8.110397 38 H 8.053216 10.292531 5.827910 3.491086 9.109582 39 H 6.621063 8.673642 4.887688 3.492361 7.487985 40 H 5.162756 7.232188 2.525347 5.645727 6.252415 41 H 4.127775 4.409831 4.938400 10.682810 4.473096 42 H 7.027709 6.027997 8.283979 14.885502 6.964628 43 H 6.654009 5.950350 7.440820 14.657829 6.873055 44 H 3.262285 3.969338 4.037277 10.875533 4.124865 45 H 2.521355 4.195804 2.736934 9.113767 3.755215 46 H 5.644396 6.908397 3.002440 9.651975 6.641783 47 H 6.655784 7.875217 3.486596 10.576265 7.731734 48 H 6.075147 6.861187 4.184994 11.331907 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345458 1.553561 0.000000 14 C 4.760685 2.549378 1.563860 0.000000 15 C 5.838840 3.921351 2.560202 1.535514 0.000000 16 C 5.442700 2.967959 2.521247 1.506466 2.487531 17 C 7.220330 4.774731 4.810346 3.917149 4.684104 18 C 6.667107 4.355016 4.256432 3.668953 4.359846 19 C 10.327597 8.891818 8.889469 8.909644 9.277428 20 C 7.370535 5.318437 5.261460 4.931490 5.495307 21 C 8.339261 6.338355 6.492140 6.137623 6.787282 22 C 9.209767 7.409967 7.554244 7.334117 7.902720 23 C 9.212866 7.603431 7.588081 7.528293 7.942806 24 C 8.345512 6.779601 6.570043 6.589327 6.879477 25 C 7.381585 5.594351 5.322422 5.229922 5.568376 26 C 3.218263 2.512376 1.526219 2.538083 3.003630 27 C 3.604321 3.567583 2.533092 3.629267 3.682433 28 C 4.236482 4.702375 3.806423 4.779018 4.685247 29 C 4.540027 5.064190 4.350955 5.133800 5.126501 30 C 4.234085 4.383329 3.849062 4.427636 4.659264 31 C 3.577137 3.107886 2.563009 3.125078 3.625364 32 H 3.131745 4.461319 5.201029 6.635850 7.615258 33 H 1.080481 2.855222 3.537831 4.813282 5.837741 34 H 4.371100 2.654320 1.924552 2.489226 3.077225 35 H 4.873968 2.750369 2.166518 1.092136 2.154568 36 H 8.144414 5.732766 5.869374 4.953831 5.684016 37 H 8.577720 6.487590 6.781263 6.303494 7.067207 38 H 10.037573 8.262324 8.510655 8.263549 8.883168 39 H 8.598792 7.242862 6.914797 7.064624 7.216604 40 H 6.848878 5.128731 4.619393 4.608399 4.789681 41 H 3.910007 3.807479 2.725250 3.871178 3.833230 42 H 5.363551 6.108755 5.433806 6.185482 6.094422 43 H 4.889635 5.066411 4.698339 5.102187 5.372333 44 H 2.734617 1.090390 2.190282 2.808459 4.227281 45 H 3.309233 1.090326 2.180529 2.761527 4.198281 46 H 6.021916 4.220152 2.781448 2.169406 1.092019 47 H 6.795416 4.715574 3.510936 2.171637 1.092362 48 H 5.800458 4.242459 2.824762 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716961 3.034812 2.503556 3.719629 1.400220 22 C 5.972935 4.411655 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435478 2.792227 24 C 5.538427 4.939310 3.764782 2.453883 2.420967 25 C 4.155794 3.756611 2.486834 3.720233 1.399825 26 C 3.866636 6.243164 5.748859 10.259910 6.750090 27 C 4.882331 7.241227 6.555605 10.499989 7.365005 28 C 6.138015 8.535043 7.909636 11.835978 8.746550 29 C 6.585708 8.991336 8.551656 12.881150 9.539877 30 C 5.874077 8.213814 7.955396 12.695046 9.080206 31 C 4.527638 6.847974 6.598201 11.452093 7.747498 32 H 6.810102 8.017896 7.115247 8.890676 7.194258 33 H 5.698035 7.609716 7.193105 11.233219 8.048770 34 H 2.454475 4.196856 3.177054 7.072825 3.773560 35 H 2.120030 4.267154 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822902 2.753578 2.729187 4.584795 2.161084 38 H 6.859613 5.077234 4.648684 2.675222 3.403700 39 H 6.179885 5.875675 4.633388 2.675751 3.403951 40 H 3.778458 4.022948 2.686423 4.593756 2.150867 41 H 4.904320 7.144039 6.284347 9.742317 6.906712 42 H 7.650922 10.059156 9.629519 13.899879 10.611807 43 H 6.517581 8.772659 8.654724 13.586567 9.854594 44 H 3.356922 5.096217 4.951635 9.788386 6.059767 45 H 2.578862 3.930256 3.508498 8.030218 4.423005 46 H 2.771846 4.806169 4.202776 8.590975 5.103263 47 H 2.697495 4.501149 4.416759 9.468419 5.611685 48 H 3.440343 5.716541 5.412662 10.250100 6.538720 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006324 9.043048 8.998966 7.905686 6.703357 27 C 8.679787 9.582258 9.339096 8.133336 7.057955 28 C 10.062987 10.965596 10.699710 9.473840 8.422832 29 C 10.818810 11.821100 11.682118 10.511743 9.379253 30 C 10.293930 11.396727 11.420312 10.344042 9.121980 31 C 8.937358 10.064558 10.148259 9.122580 7.868147 32 H 7.952082 8.385340 8.109627 7.361020 6.873114 33 H 9.046273 10.004240 10.065969 9.180709 8.133523 34 H 5.092814 5.979298 5.819172 4.709990 3.527831 35 H 6.793354 8.061479 8.385841 7.534761 6.162475 36 H 2.942571 4.261893 5.272326 5.281337 4.281180 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240198 9.027747 8.652639 7.394134 6.420579 42 H 11.896831 12.887988 12.721025 11.531018 10.420438 43 H 11.021282 12.176247 12.283216 11.253314 9.998523 44 H 6.997139 8.149471 8.469833 7.717762 6.493580 45 H 5.341410 6.429017 6.724720 6.024213 4.851290 46 H 6.461989 7.449123 7.319544 6.159832 4.928356 47 H 6.817006 7.974520 8.117418 7.144888 5.828561 48 H 7.844306 8.946470 8.938422 7.825023 6.542911 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561918 5.495494 6.274108 7.041934 7.094927 33 H 3.048149 3.539591 3.914448 3.897690 3.446146 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758250 4.039955 4.998497 5.055459 4.099252 36 H 7.296795 8.316405 9.605176 10.031078 9.209063 37 H 8.304783 9.118931 10.487712 11.129125 10.479923 38 H 10.014372 10.598385 11.982589 12.807944 12.337849 39 H 8.132889 8.176142 9.463655 10.594391 10.568292 40 H 5.898892 6.138706 7.481886 8.487245 8.321004 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751991 3.992010 4.927439 4.986595 4.058083 45 H 3.461333 4.469251 5.690133 6.121480 5.430692 46 H 3.332364 3.678445 4.770891 5.476428 5.248619 47 H 4.010329 4.743108 5.666994 5.990322 5.425991 48 H 2.668834 3.205870 3.956867 4.271313 3.876152 31 32 33 34 35 31 C 0.000000 32 H 6.402684 0.000000 33 H 2.984576 4.162574 0.000000 34 H 4.434894 5.021164 4.936260 0.000000 35 H 2.823616 7.125723 4.719639 3.491902 0.000000 36 H 7.845590 8.831658 8.538834 5.237020 5.212245 37 H 9.101236 8.409903 9.218437 5.623286 6.806156 38 H 10.991066 9.131681 10.836256 7.000021 8.928299 39 H 9.423246 7.408997 9.460357 4.996423 8.072322 40 H 7.125147 6.520545 7.560777 2.753146 5.623826 41 H 3.366997 5.156411 4.121513 3.169296 4.522481 42 H 3.386795 7.800789 4.659720 6.930344 6.062782 43 H 2.135572 7.887665 3.963414 6.556608 4.571929 44 H 2.820930 5.160793 2.697728 3.633228 2.563465 45 H 4.113565 4.604314 3.797369 2.539282 3.069948 46 H 4.259111 7.388514 6.178328 2.649083 3.061377 47 H 4.433047 8.585714 6.758489 3.890609 2.512759 48 H 3.077181 7.833861 5.640300 3.743947 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726913 2.457519 0.000000 39 H 6.291724 4.957230 4.303252 0.000000 40 H 4.747347 4.297982 4.956500 2.472230 0.000000 41 H 8.219776 8.790860 10.066186 7.334438 5.456615 42 H 11.095009 12.212198 13.879331 11.572922 9.508739 43 H 9.718835 11.123550 13.085585 11.529983 9.239103 44 H 5.986370 7.000473 8.945741 8.242408 6.075833 45 H 4.835833 5.446939 7.241097 6.598826 4.560804 46 H 5.817040 6.899466 8.476108 6.381102 4.040964 47 H 5.393119 7.007461 8.908407 7.555926 5.157731 48 H 6.714353 8.125949 9.937003 8.086139 5.700475 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474772 5.983517 4.537930 0.000000 45 H 4.538611 7.176635 6.087118 1.772036 0.000000 46 H 3.518021 6.436369 6.083094 4.762109 4.410770 47 H 4.911942 6.909852 6.006486 4.907691 4.852658 48 H 3.563802 5.172610 4.574433 4.424437 4.755956 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729769 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4894463884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4469907592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000026 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2271 265. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2929 902. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 0.000001764 0.000001232 2 9 0.000000373 0.000001858 0.000001198 3 9 -0.000001548 -0.000000383 -0.000000600 4 8 -0.000000623 -0.000000316 -0.000000053 5 7 0.000001448 -0.000000409 0.000000103 6 7 0.000001611 -0.000001274 -0.000000289 7 7 0.000002023 -0.000001303 -0.000000375 8 7 -0.000000206 0.000000455 0.000000044 9 7 -0.000000184 -0.000003288 -0.000001890 10 6 0.000001972 -0.000001686 -0.000000581 11 6 0.000001908 -0.000000468 0.000000092 12 6 0.000001085 0.000000273 0.000000531 13 6 -0.000000076 0.000000421 0.000000136 14 6 -0.000000649 0.000001242 0.000000613 15 6 -0.000001560 0.000001366 0.000000491 16 6 -0.000000208 0.000001146 0.000000386 17 6 0.000000215 0.000001233 0.000000802 18 6 -0.000000113 0.000000268 0.000000310 19 6 0.000000084 -0.000002262 -0.000001652 20 6 -0.000000054 -0.000000344 -0.000000277 21 6 0.000000433 -0.000000479 -0.000000218 22 6 0.000000480 -0.000001165 -0.000000536 23 6 -0.000000169 -0.000001838 -0.000001111 24 6 -0.000000562 -0.000001796 -0.000001157 25 6 -0.000000677 -0.000000908 -0.000000758 26 6 -0.000000387 0.000000613 0.000000268 27 6 -0.000000941 0.000000025 -0.000000130 28 6 -0.000000885 0.000000047 -0.000000321 29 6 -0.000000855 0.000000819 0.000000386 30 6 -0.000000339 0.000001348 0.000000851 31 6 0.000000050 0.000001237 0.000000698 32 1 0.000002212 -0.000002360 -0.000000913 33 1 0.000001672 -0.000000031 0.000000392 34 1 -0.000000361 -0.000000291 -0.000000445 35 1 -0.000000201 0.000001744 0.000001072 36 1 0.000000401 0.000001451 0.000000940 37 1 0.000000888 0.000000100 0.000000261 38 1 0.000000864 -0.000001165 -0.000000543 39 1 -0.000000983 -0.000002204 -0.000001623 40 1 -0.000000979 -0.000000945 -0.000000824 41 1 -0.000001027 -0.000000575 -0.000000599 42 1 -0.000000930 0.000000893 0.000000303 43 1 -0.000000039 0.000001938 0.000001181 44 1 0.000001397 0.000000859 0.000000848 45 1 0.000001174 0.000000181 0.000000492 46 1 -0.000002003 0.000000776 0.000000000 47 1 -0.000001967 0.000001904 0.000000703 48 1 -0.000001860 0.000001531 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000326 RMS 0.000000058 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= -1.55D-10 DEPred=-2.85D-10 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00000 0.00006 0.00069 0.00135 0.00145 Eigenvalues --- 0.00316 0.00687 0.00851 0.00940 0.01063 Eigenvalues --- 0.01387 0.01477 0.01566 0.01789 0.01857 Eigenvalues --- 0.01944 0.01989 0.02020 0.02103 0.02123 Eigenvalues --- 0.02156 0.02180 0.02212 0.02234 0.02249 Eigenvalues --- 0.02272 0.02332 0.02365 0.02378 0.02490 Eigenvalues --- 0.02642 0.02854 0.03023 0.03310 0.04020 Eigenvalues --- 0.04125 0.04282 0.04566 0.04879 0.05204 Eigenvalues --- 0.05307 0.05502 0.05626 0.05998 0.06313 Eigenvalues --- 0.07396 0.07627 0.08347 0.09634 0.11368 Eigenvalues --- 0.12099 0.12393 0.12754 0.13696 0.14549 Eigenvalues --- 0.14609 0.14857 0.15367 0.15686 0.15801 Eigenvalues --- 0.15913 0.15986 0.16019 0.16095 0.16983 Eigenvalues --- 0.17223 0.17608 0.19071 0.19350 0.19941 Eigenvalues --- 0.20874 0.21251 0.21693 0.22064 0.22321 Eigenvalues --- 0.22574 0.22706 0.23303 0.23800 0.24122 Eigenvalues --- 0.24385 0.24656 0.25134 0.26002 0.26143 Eigenvalues --- 0.27191 0.27960 0.28707 0.29354 0.30223 Eigenvalues --- 0.31039 0.31336 0.31843 0.33369 0.33740 Eigenvalues --- 0.34080 0.34551 0.34673 0.34757 0.34911 Eigenvalues --- 0.35099 0.35250 0.35465 0.35502 0.35566 Eigenvalues --- 0.35615 0.35753 0.35786 0.35929 0.36367 Eigenvalues --- 0.36475 0.36599 0.38524 0.39394 0.40702 Eigenvalues --- 0.41011 0.42631 0.42814 0.43244 0.43676 Eigenvalues --- 0.45557 0.45868 0.46503 0.46804 0.46917 Eigenvalues --- 0.47219 0.48073 0.48469 0.49318 0.50136 Eigenvalues --- 0.51812 0.53248 0.53768 0.54792 0.60239 Eigenvalues --- 0.62267 0.63904 1.26791 Eigenvalue 1 is 2.07D-08 Eigenvector: D48 D50 D49 D52 D70 1 -0.27850 -0.24943 -0.23391 -0.22562 -0.20776 D51 D69 D3 D53 D6 1 -0.20483 -0.19086 0.18550 -0.18103 -0.17594 Eigenvalue 2 is 6.14D-05 Eigenvector: D74 D76 D73 D75 D14 1 0.29445 0.29408 0.27885 0.27847 -0.24431 D16 D15 D13 D68 D64 1 -0.23208 -0.20878 -0.17308 -0.16317 -0.14929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-2.20307282D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.70934 0.04190 0.01932 0.31145 -0.08201 Iteration 1 RMS(Cart)= 0.00017013 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 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 -0.00001 -0.00001 2.54117 R5 2.65380 0.00000 0.00000 0.00001 0.00001 2.65381 R6 1.84092 0.00000 0.00000 -0.00001 -0.00001 1.84091 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54029 R9 2.73545 0.00000 0.00000 -0.00001 -0.00001 2.73543 R10 2.49451 0.00000 0.00000 -0.00001 -0.00001 2.49450 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49708 0.00000 0.00000 -0.00003 -0.00003 2.49705 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60714 0.00000 0.00000 0.00001 0.00001 2.60715 R15 2.19176 0.00000 0.00000 -0.00001 -0.00001 2.19175 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04246 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93580 0.00000 0.00000 -0.00002 -0.00002 2.93579 R19 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00003 0.00003 2.95529 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90170 0.00000 0.00000 0.00003 0.00003 2.90173 R24 2.84681 0.00000 0.00000 -0.00001 -0.00001 2.84680 R25 2.06384 0.00000 0.00000 0.00002 0.00002 2.06385 R26 2.06362 0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00001 0.00001 2.06412 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 -0.00002 -0.00002 2.71264 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64604 R34 2.64529 0.00000 0.00000 0.00003 0.00003 2.64532 R35 2.61841 0.00000 0.00000 -0.00002 -0.00002 2.61839 R36 2.04924 0.00000 0.00000 0.00001 0.00001 2.04925 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00001 0.00001 2.04822 R39 2.64394 0.00000 0.00000 -0.00001 -0.00001 2.64393 R40 2.61940 0.00000 0.00000 -0.00002 -0.00002 2.61939 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63378 0.00000 0.00000 0.00001 0.00001 2.63379 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 -0.00001 -0.00001 2.61787 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61720 0.00000 0.00000 0.00001 0.00001 2.61721 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00001 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 -0.00001 -0.00001 1.86092 A3 1.91280 0.00000 0.00000 0.00003 0.00003 1.91283 A4 2.11267 0.00000 0.00000 -0.00001 -0.00001 2.11266 A5 2.25582 0.00000 0.00000 -0.00001 -0.00001 2.25581 A6 1.78829 0.00000 0.00000 -0.00003 -0.00003 1.78826 A7 1.78569 0.00000 0.00000 0.00001 0.00001 1.78570 A8 1.95774 0.00000 0.00000 0.00002 0.00002 1.95776 A9 2.00903 0.00000 0.00000 0.00001 0.00001 2.00905 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 -0.00001 -0.00001 2.15138 A12 1.92895 0.00000 0.00000 -0.00002 -0.00002 1.92893 A13 2.14436 0.00000 0.00000 0.00002 0.00002 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 -0.00001 -0.00001 1.95449 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86003 A18 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93121 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89718 0.00000 0.00000 0.00001 0.00001 1.89719 A21 1.91367 0.00000 0.00000 -0.00002 -0.00002 1.91365 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86952 0.00000 0.00000 0.00002 0.00002 1.86954 A24 1.91509 0.00000 0.00000 -0.00002 -0.00002 1.91507 A25 1.90805 0.00000 0.00000 -0.00002 -0.00002 1.90803 A26 1.92750 0.00000 0.00000 0.00003 0.00003 1.92752 A27 1.94403 0.00000 0.00000 0.00001 0.00001 1.94404 A28 1.92666 0.00000 0.00000 -0.00001 -0.00001 1.92665 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A31 1.90230 0.00000 0.00000 -0.00001 -0.00001 1.90229 A32 1.88991 0.00000 0.00000 -0.00002 -0.00002 1.88989 A33 1.92272 0.00000 0.00000 -0.00003 -0.00003 1.92269 A34 1.92545 0.00000 0.00000 0.00002 0.00002 1.92546 A35 1.92874 0.00000 0.00000 0.00006 0.00006 1.92879 A36 1.89873 0.00000 0.00000 -0.00002 -0.00002 1.89871 A37 1.89658 0.00000 0.00000 -0.00002 -0.00002 1.89657 A38 1.89089 0.00000 0.00000 -0.00001 -0.00001 1.89087 A39 1.98474 0.00000 0.00000 -0.00001 -0.00001 1.98473 A40 2.14617 0.00000 0.00000 0.00004 0.00004 2.14622 A41 2.15218 0.00000 0.00000 -0.00003 -0.00003 2.15215 A42 1.92596 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10983 0.00000 0.00000 -0.00001 -0.00001 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 -0.00002 -0.00002 1.99293 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08173 A47 2.20845 0.00000 0.00000 0.00003 0.00003 2.20848 A48 2.11339 0.00000 0.00000 0.00001 0.00001 2.11340 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A52 2.10023 0.00000 0.00000 0.00002 0.00002 2.10024 A53 2.07648 0.00000 0.00000 -0.00001 -0.00001 2.07648 A54 2.08799 0.00000 0.00000 0.00001 0.00001 2.08801 A55 2.09931 0.00000 0.00000 -0.00003 -0.00003 2.09928 A56 2.09584 0.00000 0.00000 0.00001 0.00001 2.09585 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08799 A61 2.09559 0.00000 0.00000 0.00002 0.00002 2.09560 A62 2.09961 0.00000 0.00000 -0.00002 -0.00002 2.09959 A63 2.10630 0.00000 0.00000 -0.00001 -0.00001 2.10630 A64 2.08520 0.00000 0.00000 0.00001 0.00001 2.08522 A65 2.09166 0.00000 0.00000 -0.00001 -0.00001 2.09166 A66 2.09917 0.00000 0.00000 0.00001 0.00001 2.09918 A67 2.13979 0.00000 0.00000 -0.00001 -0.00001 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 -0.00001 -0.00001 2.09304 A70 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08877 A71 2.10135 0.00000 0.00000 0.00001 0.00001 2.10136 A72 2.06901 0.00000 0.00000 0.00001 0.00001 2.06902 A73 2.07601 0.00000 0.00000 -0.00002 -0.00002 2.07599 A74 2.13816 0.00000 0.00000 0.00001 0.00001 2.13817 A75 2.06208 0.00000 0.00000 -0.00001 -0.00001 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00008 0.00008 3.14149 A85 3.14199 0.00000 0.00000 0.00004 0.00005 3.14204 D1 0.00022 0.00000 0.00000 0.00007 0.00007 0.00029 D2 3.12768 0.00000 0.00000 0.00005 0.00005 3.12773 D3 0.00809 0.00000 0.00000 -0.00006 -0.00006 0.00803 D4 -3.11299 0.00000 0.00000 -0.00006 -0.00006 -3.11305 D5 1.26202 0.00000 0.00000 0.00005 0.00005 1.26207 D6 -0.85160 0.00000 0.00000 0.00007 0.00008 -0.85153 D7 -2.95251 0.00000 0.00000 0.00002 0.00003 -2.95248 D8 0.00515 0.00000 0.00000 -0.00002 -0.00002 0.00513 D9 3.08652 0.00000 0.00000 0.00003 0.00003 3.08655 D10 -0.00620 0.00000 0.00000 0.00005 0.00005 -0.00615 D11 -3.14044 0.00000 0.00000 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-3.13637 D30 0.95120 0.00000 0.00000 0.00006 0.00006 0.95126 D31 3.07345 0.00000 0.00000 0.00005 0.00005 3.07350 D32 -1.09345 0.00000 0.00000 0.00006 0.00006 -1.09339 D33 3.07556 0.00000 0.00000 0.00005 0.00004 3.07561 D34 -1.08537 0.00000 0.00000 0.00003 0.00003 -1.08533 D35 1.03092 0.00000 0.00000 0.00004 0.00004 1.03096 D36 -1.11244 0.00000 0.00000 0.00006 0.00006 -1.11238 D37 1.00982 0.00000 0.00000 0.00005 0.00005 1.00987 D38 3.12610 0.00000 0.00000 0.00006 0.00006 3.12616 D39 -1.04170 0.00000 0.00000 -0.00002 -0.00002 -1.04172 D40 1.09008 0.00000 0.00000 -0.00002 -0.00002 1.09007 D41 -3.13000 0.00000 0.00000 -0.00004 -0.00003 -3.13004 D42 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D43 -1.02269 0.00000 0.00000 0.00001 0.00001 -1.02268 D44 1.04041 0.00000 0.00000 0.00000 0.00000 1.04040 D45 1.02417 0.00000 0.00000 0.00003 0.00003 1.02420 D46 -3.12723 0.00000 0.00000 0.00003 0.00003 -3.12720 D47 -1.06413 0.00000 0.00000 0.00001 0.00002 -1.06411 D48 -0.02907 0.00000 0.00000 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D67 0.30959 0.00000 0.00000 -0.00011 -0.00012 0.30947 D68 -2.84749 0.00000 0.00000 -0.00014 -0.00014 -2.84762 D69 -0.01466 0.00000 0.00000 0.00005 0.00005 -0.01461 D70 3.13768 0.00000 0.00000 0.00005 0.00005 3.13773 D71 3.10436 0.00000 0.00000 0.00005 0.00005 3.10440 D72 -0.02649 0.00000 0.00000 0.00005 0.00005 -0.02644 D73 2.83207 0.00000 0.00000 0.00020 0.00020 2.83227 D74 -0.30736 0.00000 0.00000 0.00019 0.00019 -0.30718 D75 -0.32077 0.00000 0.00000 0.00019 0.00019 -0.32057 D76 2.82299 0.00000 0.00000 0.00018 0.00018 2.82317 D77 3.13245 0.00000 0.00000 -0.00004 -0.00004 3.13241 D78 -0.02777 0.00000 0.00000 -0.00002 -0.00002 -0.02779 D79 -0.01129 0.00000 0.00000 -0.00003 -0.00003 -0.01132 D80 3.11168 0.00000 0.00000 -0.00001 -0.00001 3.11167 D81 -3.13609 0.00000 0.00000 0.00003 0.00003 -3.13606 D82 -0.00092 0.00000 0.00000 0.00006 0.00006 -0.00086 D83 0.00762 0.00000 0.00000 0.00002 0.00002 0.00764 D84 -3.14040 0.00000 0.00000 0.00005 0.00005 -3.14035 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13919 0.00000 0.00000 0.00004 0.00004 3.13922 D87 -3.11594 0.00000 0.00000 -0.00001 -0.00001 -3.11595 D88 0.01597 0.00000 0.00000 0.00002 0.00002 0.01599 D89 3.13809 0.00000 0.00000 0.00003 0.00003 3.13812 D90 0.00048 0.00000 0.00000 0.00002 0.00002 0.00051 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13145 D93 3.14149 0.00000 0.00000 -0.00004 -0.00004 3.14145 D94 0.00301 0.00000 0.00000 -0.00004 -0.00003 0.00297 D95 -0.00410 0.00000 0.00000 -0.00003 -0.00003 -0.00412 D96 3.14061 0.00000 0.00000 -0.00002 -0.00002 3.14058 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13516 0.00000 0.00000 -0.00002 -0.00002 -3.13518 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 -0.00003 -0.00003 0.00328 D101 -3.10955 0.00000 0.00000 0.00001 0.00001 -3.10954 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00004 0.00005 0.00175 D104 3.13831 0.00000 0.00000 0.00004 0.00004 3.13835 D105 -0.02230 0.00000 0.00000 -0.00005 -0.00005 -0.02235 D106 3.10857 0.00000 0.00000 -0.00004 -0.00004 3.10853 D107 -3.13280 0.00000 0.00000 -0.00009 -0.00009 -3.13289 D108 -0.00193 0.00000 0.00000 -0.00008 -0.00008 -0.00201 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00035 D111 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D112 -3.13694 0.00000 0.00000 0.00003 0.00003 -3.13691 D113 -3.14047 0.00000 0.00000 -0.00004 -0.00004 -3.14050 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 -0.00006 -0.00006 -0.00091 D116 3.14014 0.00000 0.00000 -0.00002 -0.00002 3.14013 D117 0.00067 0.00000 0.00000 0.00002 0.00002 0.00069 D118 3.14117 0.00000 0.00000 0.00005 0.00005 3.14122 D119 -3.14032 0.00000 0.00000 -0.00002 -0.00002 -3.14034 D120 0.00018 0.00000 0.00000 0.00001 0.00001 0.00018 D121 3.13180 0.00000 0.00000 0.00006 0.00006 3.13185 D122 0.00074 0.00000 0.00000 0.00004 0.00004 0.00079 D123 -0.00872 0.00000 0.00000 0.00003 0.00003 -0.00869 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000842 0.000006 NO RMS Displacement 0.000170 0.000004 NO Predicted change in Energy=-5.038443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992875 7.927449 6.676727 2 9 0 -2.008166 10.811944 2.835737 3 9 0 2.410706 9.471026 -0.001225 4 8 0 1.072979 8.393605 4.469913 5 7 0 1.117465 11.168709 5.084996 6 7 0 2.150296 10.905669 5.917389 7 7 0 2.701927 12.547928 4.464017 8 7 0 -0.511258 7.358213 6.486029 9 7 0 3.789614 4.282362 11.979039 10 6 0 3.071329 11.757290 5.506383 11 6 0 1.466569 12.143106 4.227253 12 6 0 -0.105053 10.395918 5.144834 13 6 0 -0.064655 9.168938 4.192778 14 6 0 -1.365142 8.318979 4.371685 15 6 0 -1.373248 7.103640 3.433209 16 6 0 -1.499175 7.859029 5.799938 17 6 0 -2.209165 7.235879 8.040288 18 6 0 -0.890816 7.007395 7.765200 19 6 0 2.997882 4.744878 11.268802 20 6 0 0.109872 6.429544 8.681402 21 6 0 -0.108303 6.398976 10.064184 22 6 0 0.832889 5.844209 10.916389 23 6 0 2.017676 5.316884 10.389842 24 6 0 2.251552 5.349826 9.010816 25 6 0 1.300932 5.903401 8.167487 26 6 0 0.061763 9.652619 2.750753 27 6 0 1.187239 9.326180 1.996264 28 6 0 1.312179 9.800757 0.700784 29 6 0 0.351525 10.601324 0.105486 30 6 0 -0.776974 10.933149 0.846811 31 6 0 -0.900300 10.457871 2.141105 32 1 0 4.041635 11.814436 5.979050 33 1 0 0.798821 12.521969 3.466986 34 1 0 0.906258 7.948074 5.320036 35 1 0 -2.219981 8.956286 4.135325 36 1 0 -2.757612 7.022351 8.945560 37 1 0 -1.011547 6.826084 10.485710 38 1 0 0.658273 5.825973 11.985947 39 1 0 3.170433 4.941540 8.605866 40 1 0 1.475908 5.925301 7.098360 41 1 0 1.960859 8.706454 2.429131 42 1 0 0.483879 10.955172 -0.909655 43 1 0 -1.560572 11.556332 0.432855 44 1 0 -0.946030 11.045274 4.899768 45 1 0 -0.211103 10.061097 6.177048 46 1 0 -0.493662 6.482340 3.614347 47 1 0 -2.269484 6.501733 3.599731 48 1 0 -1.364699 7.425897 2.389579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903383 0.000000 3 F 8.727907 5.419672 0.000000 4 O 4.649570 4.244096 4.789720 0.000000 5 N 5.471222 3.867301 5.515817 2.842800 0.000000 6 N 5.991543 5.176695 6.095572 3.092938 1.352334 7 N 7.660005 5.277302 5.430518 4.462276 2.190520 8 N 2.553198 5.243436 7.422015 2.765242 4.374415 9 N 9.348975 12.643167 13.128227 8.981614 10.103959 10 C 7.267183 5.816124 5.999764 4.047475 2.083645 11 C 6.607445 3.972668 5.090328 3.777904 1.344264 12 C 4.096285 3.021068 5.802275 2.419201 1.447528 13 C 4.035562 2.884140 4.879378 1.404335 2.488483 14 C 2.848864 2.997915 5.891229 2.441240 3.846182 15 C 3.717830 3.809411 5.631888 2.953437 5.045477 16 C 1.733373 4.214886 7.179080 2.944607 4.279244 17 C 1.718072 6.317911 9.539656 4.986019 5.938634 18 C 2.539671 6.326347 8.791296 4.078846 5.341650 19 C 8.191770 11.531972 12.234980 7.952569 9.112685 20 C 3.986162 7.606795 9.483273 4.745709 6.033993 21 C 4.704451 8.679529 10.821061 6.055563 7.003227 22 C 6.078742 9.901865 11.611960 6.936434 7.901673 23 C 6.760762 10.171902 11.197573 6.738266 7.949568 24 C 6.292546 9.279630 9.910928 5.592265 7.110388 25 C 4.975532 7.966899 8.982617 4.463758 6.104006 26 C 5.265006 2.373997 3.622691 2.358641 2.976865 27 C 6.429349 3.622543 2.346873 2.646070 3.597227 28 C 7.599649 4.074950 1.344730 4.030338 4.596795 29 C 7.843202 3.614799 2.351422 4.943960 5.069922 30 C 6.923320 2.342296 3.608084 4.795673 4.648290 31 C 5.599444 1.354714 4.065243 3.684884 3.639115 32 H 8.067202 6.890973 6.626854 4.774149 3.125230 33 H 6.766757 3.346915 4.892332 4.257278 2.133260 34 H 4.128472 4.781983 5.735727 0.974168 3.236100 35 H 2.848612 2.275359 6.230511 3.357402 4.115245 36 H 2.454009 7.228598 10.618497 6.048569 6.863852 37 H 4.432496 8.683456 11.343868 6.556843 7.249745 38 H 6.777530 10.756214 12.651076 7.953332 8.739497 39 H 7.115027 9.724912 9.755790 5.781191 7.442368 40 H 4.914915 7.361250 7.990626 3.628168 5.628094 41 H 6.571788 4.511272 2.587192 2.247442 3.718551 42 H 8.877393 4.500974 2.596266 5.987355 6.031821 43 H 7.362487 2.555053 4.506437 5.765091 5.381872 44 H 4.131342 2.332981 6.145378 3.360435 2.075466 45 H 3.541241 3.867501 6.737442 2.709928 2.045599 46 H 4.208631 4.652464 5.517242 2.615203 5.169196 47 H 3.467544 4.385189 6.609672 3.938077 5.954670 48 H 4.613258 3.475402 4.914486 3.347614 5.237848 6 7 8 9 10 6 N 0.000000 7 N 2.261327 0.000000 8 N 4.471203 6.430103 0.000000 9 N 9.126837 11.224001 7.624403 0.000000 10 C 1.320033 1.359446 5.757300 9.913917 0.000000 11 C 2.203473 1.321381 5.648811 11.281756 2.088129 12 C 2.437885 3.601916 3.345363 9.962446 3.474687 13 C 3.300988 4.375514 2.955871 9.967942 4.273116 14 C 4.630169 5.868014 2.474396 10.036813 5.726412 15 C 5.748211 6.878219 3.182380 10.375257 6.760827 16 C 4.755464 6.435815 1.302888 8.885107 6.014326 17 C 6.081033 8.070094 2.305120 7.760308 7.399152 18 C 5.278192 7.382623 1.379644 6.862118 6.585010 19 C 8.204350 10.357619 6.482168 1.159827 9.076606 20 C 5.642588 7.870179 2.463310 5.387513 6.872835 21 C 6.527439 8.778888 3.726353 4.831199 7.719789 22 C 7.234911 9.490324 4.871040 3.508677 8.321256 23 C 7.159256 9.373985 5.079595 2.595293 8.150901 24 C 6.359790 8.525778 4.247503 3.509339 7.349060 25 C 5.550410 7.734870 2.868416 4.832104 6.669618 26 C 3.994957 4.276512 4.420965 11.309191 4.591364 27 C 4.335606 4.331713 5.188041 11.483390 4.667014 28 C 5.397799 4.862127 6.539113 12.798023 5.478724 29 C 6.091503 5.320757 7.209264 13.882759 6.156564 30 C 5.854949 5.272044 6.682182 13.748207 6.099202 31 C 4.875139 4.768679 5.351411 12.526658 5.365391 32 H 2.099243 2.151314 6.390914 9.633042 1.080821 33 H 3.231622 2.148617 6.123340 12.218469 3.147724 34 H 3.263713 5.011572 1.927908 8.129791 4.385474 35 H 5.106385 6.101894 3.316532 10.930903 6.141937 36 H 6.952520 8.967876 3.347866 7.718529 8.259791 37 H 6.892737 9.098910 4.065821 5.634865 8.110510 38 H 8.053374 10.292746 5.827921 3.491143 9.109781 39 H 6.621134 8.673612 4.887624 3.492305 7.488061 40 H 5.162707 7.232017 2.525275 5.645663 6.252347 41 H 4.127998 4.409860 4.938373 10.682587 4.473278 42 H 7.027654 6.027683 8.283994 14.885318 6.964469 43 H 6.653872 5.949994 7.440845 14.657745 6.872814 44 H 3.262250 3.969312 4.037284 10.875632 4.124818 45 H 2.521295 4.195777 2.736995 9.113869 3.755159 46 H 5.644497 6.908334 3.002335 9.651654 6.641841 47 H 6.655872 7.875175 3.486493 10.575967 7.731784 48 H 6.075314 6.861191 4.184954 11.331658 6.939292 11 12 13 14 15 11 C 0.000000 12 C 2.522819 0.000000 13 C 3.345372 1.553552 0.000000 14 C 4.760609 2.549365 1.563874 0.000000 15 C 5.838775 3.921361 2.560238 1.535530 0.000000 16 C 5.442636 2.967918 2.521243 1.506461 2.487544 17 C 7.220190 4.774598 4.810299 3.917159 4.684167 18 C 6.667073 4.354977 4.256408 3.668948 4.359834 19 C 10.327735 8.891874 8.889406 8.909567 9.277233 20 C 7.370541 5.318424 5.261415 4.931460 5.495233 21 C 8.339366 6.338419 6.492149 6.137638 6.787228 22 C 9.209897 7.410036 7.554227 7.334097 7.902607 23 C 9.212955 7.603464 7.588018 7.528230 7.942645 24 C 8.345498 6.779560 6.569925 6.589224 6.879298 25 C 7.381518 5.594277 5.322299 5.229826 5.568231 26 C 3.218083 2.512359 1.526226 2.538124 3.003714 27 C 3.604221 3.567611 2.533108 3.629287 3.682471 28 C 4.236322 4.702377 3.806428 4.779041 4.685307 29 C 4.539756 5.064157 4.350965 5.133858 5.126634 30 C 4.233778 4.383275 3.849070 4.427704 4.659414 31 C 3.576884 3.107837 2.563009 3.125129 3.625477 32 H 3.131738 4.461292 5.201062 6.635893 7.615370 33 H 1.080476 2.855215 3.537680 4.813142 5.837578 34 H 4.371089 2.654314 1.924549 2.489216 3.077228 35 H 4.873902 2.750377 2.166553 1.092144 2.154582 36 H 8.144216 5.732586 5.869309 4.953842 5.684108 37 H 8.577882 6.487711 6.781339 6.303576 7.067223 38 H 10.037771 8.262438 8.510671 8.263551 8.883065 39 H 8.598719 7.242774 6.914624 7.064476 7.216377 40 H 6.848681 5.128558 4.619190 4.608254 4.789520 41 H 3.910005 3.807535 2.725261 3.871167 3.833204 42 H 5.363273 6.108719 5.433815 6.185543 6.094562 43 H 4.889309 5.066345 4.698345 5.102258 5.372493 44 H 2.734620 1.090396 2.190272 2.808418 4.227267 45 H 3.309236 1.090328 2.180532 2.761543 4.198308 46 H 6.021829 4.220130 2.781445 2.169396 1.092015 47 H 6.795363 4.715589 3.510976 2.171665 1.092364 48 H 5.800447 4.242542 2.824859 2.174014 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431373 0.000000 18 C 2.226575 1.365988 0.000000 19 C 7.734981 6.613753 5.702296 0.000000 20 C 3.596568 2.537546 1.474692 4.227686 0.000000 21 C 4.716999 3.034828 2.503563 3.719614 1.400222 22 C 5.972947 4.411666 3.775468 2.453552 2.420855 23 C 6.316483 5.202800 4.266837 1.435467 2.792220 24 C 5.538392 4.939344 3.764780 2.453869 2.420970 25 C 4.155763 3.756655 2.486845 3.720211 1.399842 26 C 3.866655 6.243151 5.748852 10.259818 6.750047 27 C 4.882344 7.241212 6.555585 10.499843 7.364937 28 C 6.138028 8.535033 7.909617 11.835815 8.746479 29 C 6.585746 8.991354 8.551664 12.881024 9.539837 30 C 5.874117 8.213836 7.955414 12.694965 9.080186 31 C 4.527658 6.847973 6.598206 11.452029 7.747475 32 H 6.810132 8.017755 7.115269 8.890980 7.194340 33 H 5.697934 7.609587 7.193055 11.233313 8.048753 34 H 2.454454 4.196768 3.176977 7.072706 3.773454 35 H 2.120017 4.267160 4.329070 9.790227 5.699076 36 H 3.489790 1.079771 2.208710 6.611357 2.940011 37 H 4.822989 2.753599 2.729217 4.584776 2.161100 38 H 6.859636 5.077229 4.648671 2.675226 3.403683 39 H 6.179823 5.875708 4.633381 2.675757 3.403952 40 H 3.778402 4.023010 2.686445 4.593734 2.150892 41 H 4.904314 7.144003 6.284304 9.742139 6.906618 42 H 7.650963 10.059181 9.629530 13.899740 10.611766 43 H 6.517622 8.772687 8.654750 13.586506 9.854587 44 H 3.356848 5.096064 4.951587 9.788464 6.059757 45 H 2.578846 3.930112 3.508466 8.030301 4.423008 46 H 2.771847 4.806217 4.202736 8.590711 5.103145 47 H 2.697506 4.501239 4.416735 9.468174 5.611589 48 H 3.440382 5.716620 5.412671 10.249905 6.538663 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407647 1.399658 0.000000 24 C 2.789125 2.426567 1.399106 0.000000 25 C 2.414332 2.789092 2.407610 1.386119 0.000000 26 C 8.006335 9.043021 8.998882 7.905542 6.703222 27 C 8.679763 9.582187 9.338963 8.133148 7.057785 28 C 10.062960 10.965518 10.699565 9.473639 8.422658 29 C 10.818819 11.821061 11.682009 10.511576 9.379110 30 C 10.293970 11.396727 11.420243 10.343909 9.121862 31 C 8.937398 10.064564 10.148202 9.122457 7.868031 32 H 7.952202 8.385521 8.109850 7.361194 6.873212 33 H 9.046377 10.004361 10.066021 9.180638 8.133404 34 H 5.092739 5.979198 5.819050 4.709837 3.527667 35 H 6.793408 8.061506 8.385819 7.534691 6.162408 36 H 2.942575 4.261911 5.272375 5.281412 4.281264 37 H 1.084415 2.133427 3.385715 3.873302 3.401920 38 H 2.146892 1.083871 2.157475 3.408322 3.872937 39 H 3.873102 3.408437 2.156920 1.083985 2.147647 40 H 3.395616 3.872648 3.390802 2.142495 1.083573 41 H 8.240141 9.027641 8.652475 7.393918 6.420385 42 H 11.896838 12.887943 12.720906 11.530842 10.420292 43 H 11.021339 12.176268 12.283166 11.253196 9.998419 44 H 6.997218 8.149562 8.469883 7.717731 6.493511 45 H 5.341491 6.429107 6.724779 6.024200 4.851241 46 H 6.461876 7.448944 7.319319 6.159599 4.928166 47 H 6.816921 7.974368 8.117217 7.144683 5.828401 48 H 7.844275 8.946375 8.938266 7.824839 6.542767 26 27 28 29 30 26 C 0.000000 27 C 1.393740 0.000000 28 C 2.405797 1.385317 0.000000 29 C 2.825144 2.428879 1.384970 0.000000 30 C 2.442997 2.785987 2.380798 1.390389 0.000000 31 C 1.394871 2.378975 2.720549 2.394031 1.384303 32 H 5.561900 5.495596 6.274148 7.041826 7.094755 33 H 3.047853 3.539344 3.914129 3.897260 3.445693 34 H 3.196852 3.609097 4.993465 5.876988 5.635041 35 H 2.758310 4.039994 4.998536 5.055531 4.099339 36 H 7.296768 8.316381 9.605159 10.031086 9.209072 37 H 8.304869 9.118982 10.487763 11.129216 10.480047 38 H 10.014382 10.598350 11.982546 12.807944 12.337890 39 H 8.132678 8.175877 9.463373 10.594142 10.568081 40 H 5.898677 6.138459 7.481640 8.487031 8.320810 41 H 2.145981 1.081629 2.146036 3.402912 3.867510 42 H 3.908122 3.404805 2.147619 1.083161 2.162270 43 H 3.410095 3.868888 3.377355 2.162250 1.083394 44 H 2.751981 3.992049 4.927454 4.986570 4.058031 45 H 3.461330 4.469274 5.690135 6.121459 5.430664 46 H 3.332410 3.678457 4.770933 5.476538 5.248735 47 H 4.010431 4.743157 5.667077 5.990499 5.426195 48 H 2.668994 3.205957 3.956977 4.271515 3.876386 31 32 33 34 35 31 C 0.000000 32 H 6.402563 0.000000 33 H 2.984204 4.162561 0.000000 34 H 4.434900 5.021318 4.936177 0.000000 35 H 2.823691 7.125741 4.719527 3.491906 0.000000 36 H 7.845574 8.831422 8.538664 5.236921 5.212247 37 H 9.101357 8.410011 9.218623 5.623258 6.806281 38 H 10.991112 9.131902 10.836457 6.999942 8.928352 39 H 9.423052 7.409173 9.460207 4.996240 8.072205 40 H 7.124951 6.520561 7.560512 2.752916 5.623703 41 H 3.366994 5.156656 4.121362 3.169330 4.522492 42 H 3.386797 7.800655 4.659295 6.930374 6.062857 43 H 2.135578 7.887435 3.962971 6.556624 4.572018 44 H 2.820879 5.160743 2.697776 3.633214 2.563434 45 H 4.113546 4.604256 3.797403 2.539259 3.069989 46 H 4.259183 7.388638 6.178134 2.649061 3.061373 47 H 4.433202 8.585813 6.758354 3.890590 2.512795 48 H 3.077381 7.834030 5.640175 3.743994 2.474112 36 37 38 39 40 36 H 0.000000 37 H 2.336520 0.000000 38 H 4.726895 2.457485 0.000000 39 H 6.291810 4.957245 4.303268 0.000000 40 H 4.747458 4.298021 4.956501 2.472201 0.000000 41 H 8.219733 8.790873 10.066113 7.334146 5.456343 42 H 11.095027 12.212289 13.879325 11.572661 9.508524 43 H 9.718850 11.123694 13.085650 11.529787 9.238922 44 H 5.986165 7.000614 8.945883 8.242330 6.075665 45 H 4.835633 5.447072 7.241229 6.598773 4.560661 46 H 5.817122 6.899420 8.475934 6.380824 4.040772 47 H 5.393255 7.007447 8.908256 7.555679 5.157580 48 H 6.714458 8.125997 9.936923 8.085893 5.700302 41 42 43 44 45 41 H 0.000000 42 H 4.287854 0.000000 43 H 4.950495 2.518632 0.000000 44 H 4.474832 5.983490 4.537858 0.000000 45 H 4.538651 7.176610 6.087081 1.772051 0.000000 46 H 3.517967 6.436490 6.083222 4.762069 4.410757 47 H 4.911914 6.910043 6.006716 4.907686 4.852686 48 H 3.563807 5.172811 4.574673 4.424502 4.756047 46 47 48 46 H 0.000000 47 H 1.775988 0.000000 48 H 1.774559 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729768 0.0655449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4972976841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4548414504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000266 0.000045 -0.000043 Rot= 1.000000 -0.000001 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 3613 3363. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680110 A.U. after 5 cycles NFock= 5 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 0.000000688 0.000007925 0.000002980 2 9 0.000002194 0.000003229 0.000001536 3 9 0.000002063 -0.000002091 -0.000001501 4 8 -0.000004128 0.000003758 -0.000010998 5 7 -0.000012931 -0.000005015 0.000007759 6 7 -0.000001289 0.000007294 -0.000011204 7 7 0.000016753 0.000008538 0.000009226 8 7 0.000005758 0.000001976 0.000006778 9 7 0.000005010 -0.000004823 0.000006508 10 6 0.000016301 0.000000935 -0.000001061 11 6 0.000001893 -0.000012406 -0.000001416 12 6 -0.000006095 0.000004654 -0.000000207 13 6 -0.000002886 -0.000001425 0.000002317 14 6 -0.000007943 0.000000910 -0.000012195 15 6 0.000000049 0.000003781 0.000002083 16 6 0.000000855 -0.000008233 0.000001690 17 6 0.000000293 -0.000002004 -0.000000420 18 6 0.000001188 0.000003716 -0.000006710 19 6 0.000002387 -0.000005391 -0.000007421 20 6 0.000005816 -0.000002046 -0.000005149 21 6 -0.000003442 0.000001587 -0.000008059 22 6 -0.000000063 -0.000003503 0.000009990 23 6 -0.000005087 0.000001505 0.000002743 24 6 0.000006501 -0.000005269 -0.000005337 25 6 -0.000015246 0.000008406 -0.000000882 26 6 -0.000003410 -0.000009805 0.000000199 27 6 -0.000007271 0.000002804 0.000005435 28 6 -0.000001924 0.000006253 -0.000005489 29 6 0.000002038 -0.000004547 0.000002047 30 6 -0.000005124 0.000001564 0.000004419 31 6 -0.000001044 0.000001007 -0.000002076 32 1 0.000001743 -0.000002938 -0.000001991 33 1 -0.000002109 0.000001362 -0.000000155 34 1 -0.000001292 -0.000003634 0.000003626 35 1 0.000006419 0.000001457 -0.000000165 36 1 -0.000001192 -0.000000343 0.000001310 37 1 0.000002839 -0.000001248 -0.000002435 38 1 0.000004151 -0.000001365 -0.000003055 39 1 -0.000002520 -0.000001943 0.000001544 40 1 -0.000003930 -0.000002202 0.000002289 41 1 0.000001926 -0.000002194 0.000000392 42 1 -0.000000604 0.000001039 0.000000414 43 1 0.000001007 0.000001402 0.000002036 44 1 0.000003977 -0.000001880 0.000003667 45 1 0.000000391 0.000000624 -0.000001782 46 1 0.000000961 -0.000002119 0.000000215 47 1 -0.000001806 0.000004459 0.000002162 48 1 -0.000001864 0.000006241 0.000006344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016753 RMS 0.000005037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020242 RMS 0.000003619 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= 7.45D-09 DEPred=-5.04D-11 R=-1.48D+02 Trust test=-1.48D+02 RLast= 7.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00016 0.00105 0.00153 0.00176 Eigenvalues --- 0.00450 0.00673 0.00714 0.00963 0.01186 Eigenvalues --- 0.01367 0.01487 0.01519 0.01836 0.01885 Eigenvalues --- 0.01940 0.01987 0.02044 0.02112 0.02145 Eigenvalues --- 0.02151 0.02183 0.02206 0.02233 0.02243 Eigenvalues --- 0.02254 0.02289 0.02336 0.02456 0.02560 Eigenvalues --- 0.02847 0.02912 0.03095 0.03520 0.03904 Eigenvalues --- 0.04179 0.04475 0.04635 0.05151 0.05298 Eigenvalues --- 0.05425 0.05605 0.05800 0.05898 0.06095 Eigenvalues --- 0.07601 0.07664 0.08339 0.08781 0.11705 Eigenvalues --- 0.11876 0.12681 0.13512 0.13866 0.14490 Eigenvalues --- 0.14835 0.15141 0.15375 0.15647 0.15807 Eigenvalues --- 0.15879 0.16001 0.16020 0.16148 0.16856 Eigenvalues --- 0.17220 0.17694 0.19305 0.19613 0.20049 Eigenvalues --- 0.21060 0.21217 0.21444 0.21884 0.22379 Eigenvalues --- 0.22521 0.23137 0.23315 0.23964 0.24163 Eigenvalues --- 0.24631 0.25061 0.25126 0.26266 0.26973 Eigenvalues --- 0.27486 0.27979 0.28753 0.29161 0.30400 Eigenvalues --- 0.30582 0.31379 0.32476 0.33425 0.33684 Eigenvalues --- 0.34341 0.34469 0.34653 0.34886 0.35017 Eigenvalues --- 0.35061 0.35350 0.35445 0.35475 0.35584 Eigenvalues --- 0.35608 0.35754 0.35813 0.36092 0.36291 Eigenvalues --- 0.36593 0.36957 0.37858 0.39554 0.40482 Eigenvalues --- 0.41539 0.42356 0.43091 0.43352 0.43916 Eigenvalues --- 0.45381 0.45757 0.46417 0.46621 0.47141 Eigenvalues --- 0.47530 0.48076 0.48743 0.49391 0.49927 Eigenvalues --- 0.52047 0.52552 0.53770 0.54421 0.60220 Eigenvalues --- 0.62053 0.65917 1.26345 Eigenvalue 1 is 1.24D-08 Eigenvector: D76 D74 D75 D73 D66 1 -0.40558 -0.36949 -0.36443 -0.32834 0.17522 D68 D64 D16 D65 D67 1 0.17357 0.17134 0.15455 0.15428 0.15263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 111 110 109 108 107 RFO step: Lambda=-5.89023760D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00329 0.44938 0.07532 0.11066 0.36136 Iteration 1 RMS(Cart)= 0.00016204 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 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24669 0.00000 -0.00001 0.00000 -0.00001 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00001 0.00000 0.00001 2.54118 R5 2.65381 -0.00001 -0.00001 0.00000 -0.00001 2.65380 R6 1.84091 0.00001 0.00001 0.00000 0.00001 1.84092 R7 2.55554 0.00000 0.00000 -0.00001 -0.00001 2.55553 R8 2.54029 0.00000 0.00001 0.00000 0.00000 2.54029 R9 2.73543 0.00001 0.00001 0.00000 0.00001 2.73544 R10 2.49450 0.00001 0.00001 0.00000 0.00001 2.49451 R11 2.56898 0.00000 -0.00001 0.00000 0.00000 2.56898 R12 2.49705 0.00002 0.00003 0.00001 0.00003 2.49708 R13 2.46210 0.00000 0.00001 0.00000 0.00001 2.46211 R14 2.60715 0.00000 -0.00001 0.00000 -0.00001 2.60714 R15 2.19175 0.00001 0.00001 0.00000 0.00001 2.19176 R16 2.04246 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93579 0.00001 0.00002 0.00000 0.00001 2.93580 R19 2.06055 0.00000 -0.00001 0.00000 -0.00001 2.06054 R20 2.06042 0.00000 0.00000 0.00000 -0.00001 2.06042 R21 2.95529 -0.00001 -0.00003 0.00000 -0.00003 2.95526 R22 2.88415 -0.00001 -0.00001 -0.00001 -0.00002 2.88413 R23 2.90173 -0.00001 -0.00003 -0.00001 -0.00004 2.90169 R24 2.84680 0.00000 0.00001 0.00000 0.00001 2.84681 R25 2.06385 -0.00001 -0.00002 0.00000 -0.00002 2.06384 R26 2.06361 0.00000 0.00001 0.00000 0.00001 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06412 0.00000 -0.00001 0.00000 -0.00001 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71264 0.00001 0.00002 0.00001 0.00003 2.71267 R33 2.64604 0.00000 0.00000 0.00000 -0.00001 2.64603 R34 2.64532 -0.00001 -0.00003 0.00000 -0.00004 2.64528 R35 2.61839 0.00001 0.00002 0.00000 0.00002 2.61841 R36 2.04925 0.00000 -0.00001 0.00000 -0.00001 2.04924 R37 2.64497 0.00000 0.00001 0.00000 0.00001 2.64498 R38 2.04822 0.00000 -0.00001 0.00000 -0.00001 2.04821 R39 2.64393 0.00001 0.00001 0.00000 0.00001 2.64394 R40 2.61939 0.00001 0.00002 0.00000 0.00002 2.61940 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63379 0.00000 -0.00001 0.00000 -0.00001 2.63378 R44 2.63593 0.00000 0.00000 -0.00001 0.00000 2.63592 R45 2.61787 0.00000 0.00001 0.00000 0.00001 2.61788 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61721 0.00000 -0.00001 0.00000 -0.00001 2.61720 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 -0.00001 0.00000 -0.00001 2.61594 R51 2.04732 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86092 0.00000 0.00001 0.00001 0.00001 1.86094 A3 1.91283 -0.00001 -0.00003 0.00000 -0.00003 1.91280 A4 2.11266 0.00001 0.00001 0.00000 0.00002 2.11268 A5 2.25581 0.00001 0.00001 0.00000 0.00001 2.25582 A6 1.78826 0.00002 0.00003 0.00000 0.00004 1.78829 A7 1.78570 0.00000 -0.00001 0.00000 -0.00001 1.78569 A8 1.95776 0.00000 -0.00002 0.00000 -0.00002 1.95774 A9 2.00905 -0.00001 -0.00001 0.00000 -0.00002 2.00903 A10 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A11 2.15138 0.00000 0.00001 0.00000 0.00001 2.15139 A12 1.92893 0.00001 0.00002 0.00000 0.00002 1.92895 A13 2.14438 0.00000 -0.00002 0.00000 -0.00002 2.14436 A14 2.20985 0.00000 0.00000 -0.00001 0.00000 2.20984 A15 1.95449 0.00001 0.00001 0.00000 0.00001 1.95450 A16 1.90091 0.00000 0.00000 0.00001 0.00001 1.90091 A17 1.86003 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93121 0.00000 0.00001 0.00000 0.00001 1.93122 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89719 0.00000 -0.00001 0.00000 -0.00001 1.89718 A21 1.91365 0.00000 0.00002 0.00000 0.00002 1.91366 A22 1.92945 0.00000 -0.00001 0.00000 -0.00001 1.92943 A23 1.86954 0.00000 -0.00002 0.00000 -0.00002 1.86952 A24 1.91507 0.00000 0.00002 0.00000 0.00002 1.91510 A25 1.90803 0.00001 0.00002 0.00000 0.00002 1.90805 A26 1.92752 -0.00001 -0.00003 0.00000 -0.00003 1.92750 A27 1.94404 0.00000 -0.00001 0.00000 -0.00001 1.94403 A28 1.92665 0.00000 0.00001 0.00000 0.00001 1.92666 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91487 0.00000 -0.00001 0.00000 0.00000 1.91487 A31 1.90229 0.00000 0.00001 0.00000 0.00001 1.90230 A32 1.88989 0.00000 0.00002 0.00000 0.00002 1.88991 A33 1.92269 0.00000 0.00003 0.00001 0.00003 1.92273 A34 1.92546 0.00000 -0.00002 0.00000 -0.00002 1.92544 A35 1.92879 -0.00001 -0.00006 0.00000 -0.00006 1.92873 A36 1.89871 0.00000 0.00002 0.00000 0.00002 1.89873 A37 1.89657 0.00000 0.00002 0.00000 0.00002 1.89659 A38 1.89087 0.00000 0.00001 0.00000 0.00001 1.89089 A39 1.98473 0.00000 0.00001 0.00000 0.00001 1.98474 A40 2.14622 -0.00001 -0.00004 0.00000 -0.00005 2.14617 A41 2.15215 0.00001 0.00003 0.00000 0.00003 2.15218 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92596 A43 2.10983 0.00000 0.00001 0.00000 0.00001 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99293 0.00000 0.00002 0.00000 0.00002 1.99294 A46 2.08173 0.00000 0.00001 0.00000 0.00002 2.08175 A47 2.20848 -0.00001 -0.00003 0.00000 -0.00003 2.20845 A48 2.11340 0.00000 -0.00001 0.00000 -0.00001 2.11339 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A52 2.10024 0.00000 -0.00002 0.00000 -0.00002 2.10023 A53 2.07648 0.00000 0.00001 0.00000 0.00000 2.07648 A54 2.08801 0.00000 -0.00001 0.00000 -0.00002 2.08799 A55 2.09928 0.00000 0.00003 0.00000 0.00003 2.09931 A56 2.09585 0.00000 -0.00001 0.00000 -0.00001 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09186 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09835 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09560 0.00000 -0.00002 0.00000 -0.00002 2.09558 A62 2.09959 0.00000 0.00002 0.00000 0.00002 2.09961 A63 2.10630 0.00000 0.00001 0.00000 0.00001 2.10630 A64 2.08522 0.00000 -0.00001 0.00000 -0.00001 2.08520 A65 2.09166 0.00000 0.00001 0.00000 0.00000 2.09166 A66 2.09918 0.00000 -0.00001 0.00000 -0.00001 2.09917 A67 2.13978 0.00000 0.00001 0.00000 0.00001 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09304 0.00000 0.00001 0.00000 0.00001 2.09305 A70 2.08877 0.00000 0.00001 0.00000 0.00001 2.08878 A71 2.10136 0.00000 -0.00001 0.00000 -0.00001 2.10135 A72 2.06902 0.00000 -0.00001 0.00000 0.00000 2.06902 A73 2.07599 0.00000 0.00002 0.00000 0.00002 2.07601 A74 2.13817 0.00000 -0.00001 0.00000 -0.00001 2.13816 A75 2.06208 0.00000 0.00001 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 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D30 0.95126 0.00000 -0.00006 0.00001 -0.00005 0.95120 D31 3.07350 0.00000 -0.00005 0.00001 -0.00005 3.07346 D32 -1.09339 0.00000 -0.00006 0.00001 -0.00005 -1.09344 D33 3.07561 0.00000 -0.00005 0.00002 -0.00003 3.07557 D34 -1.08533 0.00000 -0.00004 0.00001 -0.00003 -1.08536 D35 1.03096 0.00000 -0.00005 0.00002 -0.00003 1.03093 D36 -1.11238 0.00000 -0.00007 0.00002 -0.00005 -1.11243 D37 1.00987 0.00000 -0.00006 0.00001 -0.00004 1.00983 D38 3.12616 0.00000 -0.00006 0.00001 -0.00005 3.12611 D39 -1.04172 0.00000 0.00002 -0.00001 0.00001 -1.04170 D40 1.09007 0.00000 0.00002 -0.00001 0.00001 1.09008 D41 -3.13004 0.00000 0.00003 -0.00001 0.00003 -3.13001 D42 3.12872 0.00000 -0.00001 0.00000 -0.00001 3.12871 D43 -1.02268 0.00000 -0.00001 0.00000 -0.00002 -1.02270 D44 1.04040 0.00000 0.00000 0.00000 0.00000 1.04041 D45 1.02420 0.00000 -0.00003 -0.00001 -0.00003 1.02417 D46 -3.12720 0.00000 -0.00003 -0.00001 -0.00004 -3.12724 D47 -1.06411 0.00000 -0.00002 0.00000 -0.00002 -1.06413 D48 -0.02896 0.00000 -0.00011 -0.00002 -0.00013 -0.02909 D49 -3.13855 0.00000 -0.00007 -0.00001 -0.00008 -3.13863 D50 2.04332 0.00000 -0.00008 -0.00002 -0.00011 2.04321 D51 -1.06627 0.00000 -0.00005 -0.00002 -0.00006 -1.06633 D52 -2.13114 0.00000 -0.00007 -0.00002 -0.00008 -2.13123 D53 1.04246 0.00000 -0.00003 -0.00001 -0.00004 1.04242 D54 1.00675 0.00000 0.00003 0.00001 0.00004 1.00679 D55 3.10327 0.00000 0.00005 0.00001 0.00007 3.10333 D56 -1.08924 0.00000 0.00002 0.00001 0.00003 -1.08921 D57 -1.13183 0.00000 0.00002 0.00001 0.00004 -1.13179 D58 0.96469 0.00000 0.00005 0.00001 0.00006 0.96476 D59 3.05537 0.00000 0.00002 0.00001 0.00003 3.05540 D60 3.08473 0.00000 0.00000 0.00001 0.00001 3.08474 D61 -1.10193 0.00000 0.00002 0.00001 0.00004 -1.10190 D62 0.98875 0.00000 -0.00001 0.00001 0.00000 0.98875 D63 2.36951 0.00000 0.00011 -0.00001 0.00010 2.36960 D64 -0.78759 0.00000 0.00013 -0.00002 0.00010 -0.78748 D65 -1.76481 0.00000 0.00010 -0.00001 0.00009 -1.76473 D66 1.36128 0.00000 0.00012 -0.00003 0.00009 1.36137 D67 0.30947 0.00000 0.00011 -0.00001 0.00010 0.30957 D68 -2.84762 0.00000 0.00014 -0.00003 0.00011 -2.84751 D69 -0.01461 0.00000 -0.00005 -0.00001 -0.00006 -0.01467 D70 3.13773 0.00000 -0.00005 -0.00002 -0.00007 3.13766 D71 3.10440 0.00000 -0.00005 0.00001 -0.00004 3.10436 D72 -0.02644 0.00000 -0.00005 0.00000 -0.00005 -0.02649 D73 2.83227 0.00000 -0.00020 0.00004 -0.00016 2.83211 D74 -0.30718 0.00000 -0.00019 0.00005 -0.00014 -0.30731 D75 -0.32057 0.00000 -0.00019 0.00005 -0.00014 -0.32072 D76 2.82317 0.00000 -0.00018 0.00006 -0.00012 2.82305 D77 3.13241 0.00000 0.00004 0.00002 0.00006 3.13247 D78 -0.02779 0.00000 0.00002 0.00001 0.00003 -0.02776 D79 -0.01132 0.00000 0.00003 0.00000 0.00003 -0.01128 D80 3.11167 0.00000 0.00001 -0.00001 0.00001 3.11167 D81 -3.13606 0.00000 -0.00003 -0.00001 -0.00004 -3.13610 D82 -0.00086 0.00000 -0.00006 -0.00001 -0.00007 -0.00094 D83 0.00764 0.00000 -0.00002 0.00000 -0.00002 0.00762 D84 -3.14035 0.00000 -0.00005 0.00000 -0.00005 -3.14040 D85 0.00729 0.00000 -0.00001 -0.00001 -0.00001 0.00727 D86 3.13922 0.00000 -0.00004 -0.00001 -0.00005 3.13918 D87 -3.11595 0.00000 0.00001 0.00000 0.00001 -3.11593 D88 0.01599 0.00000 -0.00002 0.00000 -0.00002 0.01597 D89 3.13812 0.00000 -0.00004 0.00000 -0.00003 3.13809 D90 0.00051 0.00000 -0.00002 0.00000 -0.00002 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13145 0.00000 0.00001 0.00000 0.00001 -3.13144 D93 3.14145 0.00000 0.00004 0.00000 0.00004 3.14149 D94 0.00297 0.00000 0.00004 0.00000 0.00003 0.00300 D95 -0.00412 0.00000 0.00003 0.00000 0.00003 -0.00409 D96 3.14058 0.00000 0.00002 0.00000 0.00002 3.14061 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13518 0.00000 0.00002 0.00000 0.00002 -3.13517 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00328 0.00000 0.00003 0.00000 0.00003 0.00331 D101 -3.10954 0.00000 -0.00001 0.00002 0.00001 -3.10953 D102 0.02705 0.00000 0.00000 0.00001 0.00001 0.02706 D103 0.00175 0.00000 -0.00004 0.00001 -0.00003 0.00172 D104 3.13835 0.00000 -0.00004 0.00001 -0.00003 3.13832 D105 -0.02235 0.00000 0.00005 -0.00002 0.00003 -0.02232 D106 3.10853 0.00000 0.00004 -0.00002 0.00002 3.10854 D107 -3.13289 0.00000 0.00009 -0.00001 0.00008 -3.13281 D108 -0.00201 0.00000 0.00008 -0.00002 0.00006 -0.00195 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00035 0.00000 -0.00002 0.00000 -0.00002 -0.00037 D111 0.00269 0.00000 -0.00001 0.00000 -0.00001 0.00268 D112 -3.13691 0.00000 -0.00003 0.00001 -0.00002 -3.13693 D113 -3.14050 0.00000 0.00004 0.00000 0.00003 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00091 0.00000 0.00006 -0.00001 0.00005 -0.00087 D116 3.14013 0.00000 0.00002 -0.00001 0.00001 3.14014 D117 0.00069 0.00000 -0.00002 0.00001 -0.00002 0.00068 D118 3.14122 0.00000 -0.00005 0.00001 -0.00004 3.14117 D119 -3.14034 0.00000 0.00002 0.00000 0.00002 -3.14032 D120 0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00018 D121 3.13185 0.00000 -0.00006 0.00000 -0.00005 3.13180 D122 0.00079 0.00000 -0.00004 0.00001 -0.00004 0.00075 D123 -0.00869 0.00000 -0.00003 0.00000 -0.00003 -0.00872 D124 -3.13976 0.00000 -0.00002 0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000802 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-7.495782D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992869 7.927278 6.676637 2 9 0 -2.008240 10.811929 2.835778 3 9 0 2.410655 9.471203 -0.001254 4 8 0 1.072960 8.393573 4.469788 5 7 0 1.117579 11.168651 5.085029 6 7 0 2.150467 10.905458 5.917295 7 7 0 2.702103 12.547877 4.464121 8 7 0 -0.511195 7.358208 6.486008 9 7 0 3.789629 4.282767 11.979345 10 6 0 3.071538 11.757070 5.506345 11 6 0 1.466696 12.143129 4.227382 12 6 0 -0.104980 10.395912 5.144847 13 6 0 -0.064658 9.168952 4.192750 14 6 0 -1.365136 8.319010 4.371666 15 6 0 -1.373276 7.103736 3.433139 16 6 0 -1.499130 7.858981 5.799903 17 6 0 -2.209193 7.235605 8.040161 18 6 0 -0.890807 7.007271 7.765125 19 6 0 2.997908 4.745129 11.268990 20 6 0 0.109859 6.429466 8.681378 21 6 0 -0.108357 6.398968 10.064151 22 6 0 0.832836 5.844305 10.916440 23 6 0 2.017664 5.316999 10.389957 24 6 0 2.251560 5.349839 9.010924 25 6 0 1.300930 5.903329 8.167535 26 6 0 0.061700 9.652637 2.750732 27 6 0 1.187189 9.326278 1.996238 28 6 0 1.312098 9.800863 0.700750 29 6 0 0.351375 10.601343 0.105459 30 6 0 -0.777131 10.933118 0.846806 31 6 0 -0.900400 10.457858 2.141105 32 1 0 4.041885 11.814078 5.978942 33 1 0 0.798898 12.522146 3.467229 34 1 0 0.906307 7.948055 5.319936 35 1 0 -2.219955 8.956349 4.135353 36 1 0 -2.757675 7.021926 8.945378 37 1 0 -1.011628 6.826077 10.485606 38 1 0 0.658221 5.826155 11.985995 39 1 0 3.170465 4.941550 8.606040 40 1 0 1.475905 5.925137 7.098411 41 1 0 1.960861 8.706601 2.429093 42 1 0 0.483690 10.955197 -0.909686 43 1 0 -1.560760 11.556267 0.432863 44 1 0 -0.945928 11.045312 4.899827 45 1 0 -0.211037 10.061054 6.177045 46 1 0 -0.493714 6.482377 3.614219 47 1 0 -2.269548 6.501876 3.599627 48 1 0 -1.364725 7.426108 2.389552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903356 0.000000 3 F 8.727887 5.419679 0.000000 4 O 4.649578 4.244081 4.789669 0.000000 5 N 5.471335 3.867445 5.515764 2.842810 0.000000 6 N 5.991666 5.176808 6.095408 3.092872 1.352329 7 N 7.660149 5.277533 5.430510 4.462329 2.190550 8 N 2.553211 5.243426 7.422030 2.765262 4.374372 9 N 9.348982 12.643182 13.128450 8.981785 10.103803 10 C 7.267319 5.816302 5.999633 4.047453 2.083675 11 C 6.607569 3.972888 5.090344 3.777957 1.344265 12 C 4.096394 3.021137 5.802229 2.419216 1.447534 13 C 4.035575 2.884139 4.879365 1.404328 2.488503 14 C 2.848835 2.997863 5.891229 2.441208 3.846195 15 C 3.717739 3.809293 5.631882 2.953370 5.045458 16 C 1.733373 4.214870 7.179074 2.944596 4.279267 17 C 1.718068 6.317917 9.539667 4.986079 5.938777 18 C 2.539662 6.326337 8.791317 4.078904 5.341686 19 C 8.191776 11.531984 12.235156 7.952718 9.112554 20 C 3.986145 7.606797 9.483349 4.745815 6.033995 21 C 4.704402 8.679468 10.821110 6.055646 7.003174 22 C 6.078712 9.901823 11.612061 6.936552 7.901588 23 C 6.760751 10.171911 11.197728 6.738410 7.949481 24 C 6.292546 9.279696 9.911121 5.592435 7.110355 25 C 4.975526 7.966969 8.982780 4.463924 6.104021 26 C 5.264978 2.373993 3.622697 2.358611 2.976932 27 C 6.429326 3.622534 2.346880 2.646023 3.597196 28 C 7.599624 4.074953 1.344735 4.030298 4.596802 29 C 7.843148 3.614799 2.351432 4.943916 5.070013 30 C 6.923257 2.342290 3.608099 4.795636 4.648434 31 C 5.599403 1.354713 4.065252 3.684859 3.639253 32 H 8.067327 6.891139 6.626667 4.774087 3.125255 33 H 6.766876 3.347178 4.892483 4.257388 2.133256 34 H 4.128516 4.781986 5.735687 0.974172 3.236056 35 H 2.848597 2.275280 6.230501 3.357358 4.115252 36 H 2.454010 7.228623 10.618513 6.048643 6.864052 37 H 4.432404 8.683325 11.343851 6.556876 7.249670 38 H 6.777497 10.756135 12.651148 7.953428 8.739371 39 H 7.115045 9.725032 9.756054 5.781399 7.442355 40 H 4.914917 7.361388 7.990843 3.628387 5.628191 41 H 6.571789 4.511270 2.587184 2.247397 3.718442 42 H 8.877333 4.500971 2.596281 5.987311 6.031914 43 H 7.362419 2.555049 4.506449 5.765057 5.382044 44 H 4.131483 2.333082 6.145328 3.360440 2.075470 45 H 3.541353 3.867533 6.737400 2.709957 2.045603 46 H 4.208553 4.652395 5.517253 2.615175 5.169209 47 H 3.467413 4.385009 6.609656 3.938027 5.954649 48 H 4.613146 3.475199 4.914455 3.347489 5.237754 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471114 6.430085 0.000000 9 N 9.126628 11.223785 7.624446 0.000000 10 C 1.320036 1.359445 5.757231 9.913657 0.000000 11 C 2.203447 1.321400 5.648798 11.281588 2.088135 12 C 2.437899 3.601952 3.345351 9.962374 3.474723 13 C 3.300952 4.375585 2.955879 9.968018 4.273127 14 C 4.630134 5.868074 2.474428 10.036913 5.726415 15 C 5.748120 6.878250 3.182444 10.375505 6.760775 16 C 4.755456 6.435870 1.302893 8.885144 6.014340 17 C 6.081202 8.070263 2.305129 7.760302 7.399324 18 C 5.278228 7.382679 1.379638 6.862147 6.585048 19 C 8.204173 10.357443 6.482199 1.159830 9.076388 20 C 5.642582 7.870193 2.463314 5.387543 6.872826 21 C 6.527416 8.778845 3.726329 4.831208 7.719753 22 C 7.234837 9.490230 4.871042 3.508674 8.321160 23 C 7.159135 9.373878 5.079614 2.595313 8.150757 24 C 6.359691 8.525736 4.247536 3.509390 7.348949 25 C 5.550368 7.734894 2.868449 4.832157 6.669578 26 C 3.994950 4.276663 4.420962 11.309300 4.591423 27 C 4.335481 4.331756 5.188049 11.483559 4.666945 28 C 5.397715 4.862218 6.539126 12.798212 5.478697 29 C 6.091523 5.320982 7.209255 13.882909 6.156668 30 C 5.855036 5.272332 6.682163 13.748305 6.099382 31 C 4.875218 4.768922 5.351401 12.526735 5.365547 32 H 2.099251 2.151316 6.390809 9.632710 1.080819 33 H 3.231600 2.148638 6.123368 12.218345 3.147734 34 H 3.263588 5.011554 1.927941 8.129921 4.385382 35 H 5.106362 6.101952 3.316548 10.930950 6.141951 36 H 6.952766 8.968109 3.347873 7.718493 8.260040 37 H 6.892726 9.098851 4.065757 5.634869 8.110486 38 H 8.053276 10.292600 5.827914 3.491104 9.109650 39 H 6.621023 8.673585 4.887677 3.492355 7.487938 40 H 5.162718 7.232132 2.525331 5.645726 6.252372 41 H 4.127768 4.409782 4.938399 10.682790 4.473080 42 H 7.027679 6.027917 8.283985 14.885485 6.964582 43 H 6.654002 5.950322 7.440823 14.657821 6.873044 44 H 3.262279 3.969342 4.037289 10.875527 4.124864 45 H 2.521347 4.195805 2.736957 9.113760 3.755211 46 H 5.644422 6.908392 3.002426 9.651977 6.641804 47 H 6.655798 7.875202 3.486589 10.576282 7.731743 48 H 6.075148 6.861155 4.184982 11.331906 6.939169 11 12 13 14 15 11 C 0.000000 12 C 2.522830 0.000000 13 C 3.345441 1.553559 0.000000 14 C 4.760669 2.549377 1.563859 0.000000 15 C 5.838814 3.921345 2.560197 1.535510 0.000000 16 C 5.442690 2.967958 2.521245 1.506467 2.487531 17 C 7.220335 4.774736 4.810346 3.917148 4.684100 18 C 6.667120 4.355028 4.256436 3.668952 4.359838 19 C 10.327597 8.891816 8.889471 8.909649 9.277437 20 C 7.370551 5.318449 5.261465 4.931490 5.495301 21 C 8.339308 6.338385 6.492154 6.137625 6.787270 22 C 9.209802 7.409988 7.554256 7.334120 7.902715 23 C 9.212868 7.603431 7.588081 7.528295 7.942810 24 C 8.345483 6.779579 6.570030 6.589323 6.879483 25 C 7.381557 5.594330 5.322409 5.229918 5.568381 26 C 3.218238 2.512375 1.526216 2.538080 3.003620 27 C 3.604272 3.567570 2.533089 3.629272 3.682440 28 C 4.236418 4.702360 3.806420 4.779027 4.685262 29 C 4.539966 5.064177 4.350951 5.133807 5.126513 30 C 4.234050 4.383324 3.849057 4.427634 4.659257 31 C 3.577127 3.107893 2.563005 3.125069 3.625341 32 H 3.131746 4.461322 5.201045 6.635865 7.615274 33 H 1.080482 2.855217 3.537799 4.813253 5.837694 34 H 4.371082 2.654310 1.924554 2.489231 3.077235 35 H 4.873955 2.750371 2.166518 1.092136 2.154564 36 H 8.144416 5.732766 5.869372 4.953830 5.684015 37 H 8.577792 6.487638 6.781287 6.303497 7.067190 38 H 10.037623 8.262353 8.510671 8.263553 8.883161 39 H 8.598733 7.242822 6.914772 7.064618 7.216615 40 H 6.848818 5.128688 4.619365 4.608392 4.789692 41 H 3.909957 3.807465 2.725249 3.871185 3.833244 42 H 5.363483 6.108739 5.433802 6.185493 6.094440 43 H 4.889608 5.066410 4.698334 5.102183 5.372322 44 H 2.734619 1.090389 2.190278 2.808453 4.227271 45 H 3.309231 1.090326 2.180527 2.761531 4.198280 46 H 6.021901 4.220154 2.781451 2.169406 1.092019 47 H 6.795391 4.715568 3.510930 2.171632 1.092363 48 H 5.800418 4.242446 2.824748 2.173948 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226559 1.365988 0.000000 19 C 7.735007 6.613752 5.702321 0.000000 20 C 3.596561 2.537523 1.474690 4.227713 0.000000 21 C 4.716959 3.034800 2.503554 3.719637 1.400218 22 C 5.972934 4.411649 3.775477 2.453572 2.420871 23 C 6.316495 5.202780 4.266845 1.435483 2.792230 24 C 5.538423 4.939313 3.764780 2.453889 2.420967 25 C 4.155790 3.756614 2.486832 3.720240 1.399823 26 C 3.866632 6.243161 5.748858 10.259906 6.750090 27 C 4.882330 7.241225 6.555602 10.499979 7.365002 28 C 6.138019 8.535045 7.909636 11.835966 8.746548 29 C 6.585713 8.991340 8.551658 12.881141 9.539878 30 C 5.874076 8.213815 7.955396 12.695040 9.080206 31 C 4.527631 6.847972 6.598200 11.452090 7.747498 32 H 6.810117 8.017919 7.115286 8.890700 7.194305 33 H 5.698018 7.609720 7.193112 11.233215 8.048780 34 H 2.454471 4.196850 3.177049 7.072820 3.773557 35 H 2.120030 4.267153 4.329062 9.790262 5.699079 36 H 3.489786 1.079772 2.208711 6.611332 2.939975 37 H 4.822900 2.753557 2.729184 4.584802 2.161082 38 H 6.859612 5.077226 4.648685 2.675229 3.403702 39 H 6.179881 5.875681 4.633387 2.675754 3.403951 40 H 3.778454 4.022955 2.686419 4.593762 2.150864 41 H 4.904321 7.144037 6.284343 9.742305 6.906708 42 H 7.650929 10.059162 9.629522 13.899870 10.611809 43 H 6.517579 8.772660 8.654725 13.586563 9.854595 44 H 3.356914 5.096215 4.951640 9.788380 6.059772 45 H 2.578865 3.930267 3.508515 8.030212 4.423018 46 H 2.771844 4.806161 4.202763 8.590983 5.103254 47 H 2.697498 4.501149 4.416755 9.468441 5.611685 48 H 3.440340 5.716537 5.412652 10.250104 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407649 1.399662 0.000000 24 C 2.789116 2.426575 1.399113 0.000000 25 C 2.414311 2.789099 2.407623 1.386129 0.000000 26 C 8.006334 9.043055 8.998962 7.905667 6.703340 27 C 8.679793 9.582260 9.339086 8.133313 7.057934 28 C 10.062994 10.965599 10.699700 9.473816 8.422813 29 C 10.818819 11.821105 11.682110 10.511722 9.379236 30 C 10.293941 11.396734 11.420306 10.344022 9.121962 31 C 8.937370 10.064566 10.148256 9.122562 7.868129 32 H 7.952160 8.385408 8.109658 7.361017 6.873116 33 H 9.046314 10.004272 10.065967 9.180674 8.133489 34 H 5.092818 5.979300 5.819166 4.709972 3.527812 35 H 6.793356 8.061482 8.385842 7.534756 6.162471 36 H 2.942553 4.261883 5.272329 5.281345 4.281188 37 H 1.084410 2.133435 3.385717 3.873289 3.401888 38 H 2.146915 1.083867 2.157467 3.408322 3.872941 39 H 3.873090 3.408434 2.156912 1.083982 2.147665 40 H 3.395588 3.872651 3.390813 2.142502 1.083568 41 H 8.240203 9.027748 8.652628 7.394109 6.420557 42 H 11.896841 12.887993 12.721017 11.530998 10.420422 43 H 11.021294 12.176256 12.283212 11.253296 9.998506 44 H 6.997162 8.149485 8.469827 7.717737 6.493556 45 H 5.341443 6.429037 6.724716 6.024186 4.851265 46 H 6.461972 7.449115 7.319546 6.159838 4.928360 47 H 6.816994 7.974518 8.117432 7.144910 5.828581 48 H 7.844294 8.946463 8.938421 7.825023 6.542909 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405804 1.385323 0.000000 29 C 2.825141 2.428872 1.384965 0.000000 30 C 2.442990 2.785980 2.380801 1.390395 0.000000 31 C 1.394870 2.378968 2.720553 2.394031 1.384296 32 H 5.561927 5.495486 6.274080 7.041902 7.094915 33 H 3.048100 3.539514 3.914354 3.897597 3.446084 34 H 3.196837 3.609067 4.993440 5.876959 5.635020 35 H 2.758250 4.039962 4.998510 5.055472 4.099256 36 H 7.296791 8.316402 9.605177 10.031081 9.209062 37 H 8.304803 9.118946 10.487729 11.129145 10.479945 38 H 10.014385 10.598393 11.982597 12.807955 12.337862 39 H 8.132859 8.176106 9.463618 10.594357 10.568259 40 H 5.898859 6.138671 7.481854 8.487216 8.320973 41 H 2.145984 1.081634 2.146037 3.402906 3.867507 42 H 3.908119 3.404802 2.147615 1.083161 2.162273 43 H 3.410088 3.868878 3.377354 2.162252 1.083391 44 H 2.751993 3.992004 4.927431 4.986588 4.058085 45 H 3.461331 4.469237 5.690118 6.121468 5.430690 46 H 3.332363 3.678461 4.770912 5.476445 5.248618 47 H 4.010317 4.743115 5.667009 5.990332 5.425978 48 H 2.668815 3.205871 3.956880 4.271323 3.876139 31 32 33 34 35 31 C 0.000000 32 H 6.402695 0.000000 33 H 2.984545 4.162574 0.000000 34 H 4.434892 5.021182 4.936230 0.000000 35 H 2.823612 7.125733 4.719616 3.491905 0.000000 36 H 7.845586 8.831674 8.538837 5.237013 5.212242 37 H 9.101259 8.410005 9.218505 5.623296 6.806161 38 H 10.991080 9.131763 10.836303 7.000026 8.928303 39 H 9.423215 7.408958 9.460293 4.996395 8.072315 40 H 7.125115 6.520512 7.560710 2.753109 5.623818 41 H 3.366995 5.156403 4.121440 3.169297 4.522491 42 H 3.386794 7.800744 4.659621 6.930345 6.062797 43 H 2.135572 7.887654 3.963368 6.556606 4.571931 44 H 2.820944 5.160792 2.697739 3.633217 2.563461 45 H 4.113573 4.604311 3.797373 2.539264 3.069956 46 H 4.259097 7.388546 6.178290 2.649102 3.061376 47 H 4.433018 8.585733 6.758443 3.890623 2.512747 48 H 3.077147 7.833864 5.640236 3.743950 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.336523 0.000000 38 H 4.726898 2.457521 0.000000 39 H 6.291737 4.957228 4.303254 0.000000 40 H 4.747361 4.297977 4.956500 2.472230 0.000000 41 H 8.219773 8.790874 10.066192 7.334400 5.456578 42 H 11.095014 12.212219 13.879342 11.572888 9.508712 43 H 9.718835 11.123574 13.085600 11.529952 9.239073 44 H 5.986363 7.000514 8.945763 8.242367 6.075791 45 H 4.835838 5.446993 7.241125 6.598780 4.560756 46 H 5.817034 6.899444 8.476097 6.381116 4.040979 47 H 5.393123 7.007437 8.908401 7.555960 5.157764 48 H 6.714352 8.125934 9.936996 8.086142 5.700477 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950489 2.518630 0.000000 44 H 4.474764 5.983507 4.537935 0.000000 45 H 4.538593 7.176620 6.087120 1.772036 0.000000 46 H 3.518044 6.436392 6.083089 4.762106 4.410773 47 H 4.911957 6.909869 6.006467 4.907677 4.852659 48 H 3.563811 5.172628 4.574416 4.424421 4.755948 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729771 0.0655436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4910121367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4485563794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000243 -0.000051 0.000054 Rot= 1.000000 0.000002 0.000003 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3664 3594. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3675 3514. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000306 0.000001491 0.000000389 2 9 0.000000510 0.000002413 0.000001949 3 9 -0.000001940 -0.000000438 -0.000000278 4 8 0.000001152 -0.000000270 -0.000000987 5 7 -0.000000045 0.000002109 0.000000097 6 7 0.000003732 -0.000002536 0.000002492 7 7 -0.000001143 -0.000002014 0.000002341 8 7 -0.000000964 0.000002123 -0.000000423 9 7 0.000000318 -0.000002879 -0.000001026 10 6 0.000001409 -0.000001532 -0.000003951 11 6 0.000005827 0.000000704 -0.000003189 12 6 0.000000759 -0.000000597 0.000000285 13 6 -0.000000650 -0.000001010 0.000001554 14 6 -0.000000409 0.000002246 0.000002189 15 6 -0.000002726 -0.000000183 0.000000284 16 6 -0.000000733 0.000000066 0.000000062 17 6 0.000000318 0.000002218 0.000001145 18 6 -0.000000684 -0.000000673 0.000001209 19 6 -0.000002913 -0.000001817 -0.000005122 20 6 -0.000000362 0.000000212 -0.000000478 21 6 0.000001440 -0.000000355 0.000002267 22 6 0.000001044 -0.000001537 -0.000001509 23 6 0.000000548 -0.000001798 -0.000000176 24 6 -0.000000414 -0.000001656 0.000000227 25 6 0.000001168 -0.000002516 -0.000000937 26 6 0.000001332 -0.000000347 0.000000054 27 6 0.000000216 0.000000140 -0.000000982 28 6 -0.000001271 0.000000634 -0.000000132 29 6 -0.000000582 0.000000081 0.000000531 30 6 0.000000092 0.000001621 -0.000000804 31 6 -0.000001722 0.000002698 0.000000747 32 1 0.000001838 -0.000002725 -0.000000467 33 1 0.000001551 -0.000000057 0.000000872 34 1 -0.000000985 -0.000000815 -0.000000392 35 1 -0.000000116 0.000001658 0.000001338 36 1 0.000000312 0.000001366 0.000000982 37 1 0.000000762 -0.000000075 0.000000456 38 1 0.000000643 -0.000001181 -0.000000876 39 1 -0.000001255 -0.000002181 -0.000001661 40 1 -0.000000762 -0.000000961 -0.000001130 41 1 -0.000001218 -0.000000347 -0.000000439 42 1 -0.000000926 0.000000806 0.000000351 43 1 -0.000000169 0.000001940 0.000001295 44 1 0.000001154 0.000001714 0.000000910 45 1 0.000000874 0.000000168 0.000000513 46 1 -0.000001810 0.000000956 0.000000118 47 1 -0.000001545 0.000001913 0.000000329 48 1 -0.000001961 0.000001224 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005827 RMS 0.000001508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003584 RMS 0.000000638 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= -7.20D-09 DEPred=-7.50D-09 R= 9.61D-01 Trust test= 9.61D-01 RLast= 6.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00000 0.00118 0.00156 0.00220 0.00397 Eigenvalues --- 0.00545 0.00783 0.00924 0.00956 0.01164 Eigenvalues --- 0.01260 0.01408 0.01491 0.01632 0.01835 Eigenvalues --- 0.01889 0.01939 0.02054 0.02116 0.02153 Eigenvalues --- 0.02156 0.02169 0.02190 0.02220 0.02234 Eigenvalues --- 0.02275 0.02300 0.02367 0.02389 0.02479 Eigenvalues --- 0.02532 0.02644 0.02970 0.03165 0.03840 Eigenvalues --- 0.04246 0.04652 0.04798 0.05156 0.05360 Eigenvalues --- 0.05502 0.05710 0.05796 0.06351 0.06870 Eigenvalues --- 0.07465 0.08196 0.08219 0.08728 0.11194 Eigenvalues --- 0.11828 0.12478 0.13666 0.14382 0.14754 Eigenvalues --- 0.14946 0.14996 0.15421 0.15755 0.15864 Eigenvalues --- 0.15905 0.16017 0.16036 0.16200 0.16901 Eigenvalues --- 0.17114 0.17884 0.18607 0.19703 0.20017 Eigenvalues --- 0.20936 0.21296 0.21781 0.22253 0.22351 Eigenvalues --- 0.22734 0.23236 0.23378 0.24150 0.24379 Eigenvalues --- 0.24547 0.25179 0.25422 0.26170 0.27182 Eigenvalues --- 0.27780 0.28625 0.28855 0.29349 0.30770 Eigenvalues --- 0.31426 0.31891 0.32589 0.33623 0.33745 Eigenvalues --- 0.34305 0.34483 0.34637 0.34821 0.35059 Eigenvalues --- 0.35270 0.35380 0.35459 0.35565 0.35603 Eigenvalues --- 0.35632 0.35698 0.36008 0.36194 0.36315 Eigenvalues --- 0.36968 0.37475 0.38243 0.38849 0.40192 Eigenvalues --- 0.42271 0.42436 0.43159 0.43532 0.43609 Eigenvalues --- 0.45367 0.45909 0.46238 0.47035 0.47517 Eigenvalues --- 0.48172 0.48367 0.49209 0.49542 0.49991 Eigenvalues --- 0.51592 0.52715 0.53638 0.54412 0.59741 Eigenvalues --- 0.62357 0.63823 1.26548 Eigenvalue 1 is 3.34D-07 Eigenvector: D16 D19 D15 D18 D14 1 0.27263 0.26766 0.23720 0.23223 0.18573 D68 D17 D64 D66 D56 1 -0.18386 0.18076 -0.17895 -0.15406 0.14979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 112 111 110 109 108 RFO step: Lambda=-1.97883159D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02655 0.00469 0.83463 0.05491 0.07922 Iteration 1 RMS(Cart)= 0.00003330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00001 0.00000 0.00001 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 -0.00001 0.00000 -0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90169 0.00000 0.00001 0.00000 0.00001 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 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0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.172077D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992872 7.927231 6.676606 2 9 0 -2.008222 10.811968 2.835805 3 9 0 2.410625 9.471207 -0.001285 4 8 0 1.072970 8.393570 4.469771 5 7 0 1.117572 11.168643 5.085052 6 7 0 2.150459 10.905418 5.917313 7 7 0 2.702105 12.547871 4.464180 8 7 0 -0.511185 7.358220 6.486002 9 7 0 3.789602 4.282777 11.979373 10 6 0 3.071535 11.757033 5.506380 11 6 0 1.466702 12.143132 4.227420 12 6 0 -0.104987 10.395901 5.144847 13 6 0 -0.064653 9.168945 4.192742 14 6 0 -1.365127 8.318996 4.371651 15 6 0 -1.373262 7.103720 3.433119 16 6 0 -1.499126 7.858962 5.799885 17 6 0 -2.209189 7.235596 8.040147 18 6 0 -0.890798 7.007282 7.765120 19 6 0 2.997895 4.745135 11.268999 20 6 0 0.109873 6.429489 8.681378 21 6 0 -0.108328 6.399031 10.064157 22 6 0 0.832858 5.844361 10.916446 23 6 0 2.017665 5.317012 10.389963 24 6 0 2.251551 5.349815 9.010929 25 6 0 1.300927 5.903309 8.167535 26 6 0 0.061702 9.652647 2.750726 27 6 0 1.187183 9.326285 1.996219 28 6 0 1.312078 9.800870 0.700731 29 6 0 0.351350 10.601350 0.105449 30 6 0 -0.777144 10.933137 0.846809 31 6 0 -0.900399 10.457882 2.141112 32 1 0 4.041878 11.814024 5.978987 33 1 0 0.798905 12.522173 3.467279 34 1 0 0.906313 7.948038 5.319911 35 1 0 -2.219948 8.956333 4.135337 36 1 0 -2.757674 7.021910 8.945360 37 1 0 -1.011586 6.826171 10.485611 38 1 0 0.658251 5.826238 11.986003 39 1 0 3.170439 4.941491 8.606045 40 1 0 1.475892 5.925085 7.098407 41 1 0 1.960855 8.706604 2.429067 42 1 0 0.483655 10.955198 -0.909699 43 1 0 -1.560773 11.556291 0.432876 44 1 0 -0.945929 11.045305 4.899817 45 1 0 -0.211065 10.061039 6.177041 46 1 0 -0.493695 6.482368 3.614202 47 1 0 -2.269529 6.501854 3.599603 48 1 0 -1.364709 7.426091 2.389532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903366 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649588 4.244083 4.789672 0.000000 5 N 5.471338 3.867418 5.515804 2.842813 0.000000 6 N 5.991658 5.176780 6.095444 3.092853 1.352332 7 N 7.660150 5.277514 5.430580 4.462323 2.190548 8 N 2.553208 5.243418 7.422033 2.765264 4.374338 9 N 9.348975 12.643177 13.128501 8.981805 10.103789 10 C 7.267313 5.816276 5.999681 4.047431 2.083673 11 C 6.607582 3.972870 5.090394 3.777959 1.344267 12 C 4.096400 3.021108 5.802244 2.419223 1.447535 13 C 4.035579 2.884140 4.879367 1.404328 2.488507 14 C 2.848833 2.997883 5.891219 2.441211 3.846196 15 C 3.717730 3.809339 5.631867 2.953373 5.045466 16 C 1.733371 4.214877 7.179071 2.944603 4.279261 17 C 1.718069 6.317911 9.539668 4.986087 5.938752 18 C 2.539662 6.326328 8.791323 4.078910 5.341651 19 C 8.191769 11.531974 12.235192 7.952730 9.112534 20 C 3.986146 7.606785 9.483361 4.745820 6.033954 21 C 4.704411 8.679440 10.821114 6.055642 7.003107 22 C 6.078717 9.901799 11.612072 6.936551 7.901531 23 C 6.760750 10.171903 11.197758 6.738422 7.949455 24 C 6.292543 9.279706 9.911164 5.592460 7.110357 25 C 4.975524 7.966979 8.982814 4.463947 6.104020 26 C 5.264981 2.373995 3.622695 2.358613 2.976942 27 C 6.429325 3.622536 2.346878 2.646027 3.597223 28 C 7.599618 4.074954 1.344734 4.030301 4.596836 29 C 7.843140 3.614801 2.351431 4.943919 5.070045 30 C 6.923254 2.342293 3.608099 4.795641 4.648452 31 C 5.599405 1.354713 4.065252 3.684864 3.639253 32 H 8.067312 6.891112 6.626720 4.774060 3.125253 33 H 6.766893 3.347166 4.892542 4.257401 2.133256 34 H 4.128522 4.781986 5.735688 0.974172 3.236060 35 H 2.848598 2.275301 6.230485 3.357359 4.115253 36 H 2.454011 7.228616 10.618514 6.048652 6.864030 37 H 4.432420 8.683283 11.343841 6.556863 7.249580 38 H 6.777504 10.756101 12.651153 7.953423 8.739301 39 H 7.115039 9.725056 9.756114 5.781435 7.442384 40 H 4.914911 7.361417 7.990891 3.628429 5.628223 41 H 6.571790 4.511271 2.587184 2.247399 3.718470 42 H 8.877322 4.500973 2.596279 5.987314 6.031952 43 H 7.362415 2.555053 4.506449 5.765062 5.382058 44 H 4.131505 2.333037 6.145327 3.360445 2.075466 45 H 3.541349 3.867497 6.737423 2.709976 2.045605 46 H 4.208543 4.652433 5.517244 2.615174 5.169212 47 H 3.467401 4.385059 6.609637 3.938031 5.954656 48 H 4.613140 3.475259 4.914433 3.347490 5.237770 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471059 6.430045 0.000000 9 N 9.126595 11.223749 7.624450 0.000000 10 C 1.320036 1.359443 5.757178 9.913614 0.000000 11 C 2.203451 1.321397 5.648771 11.281570 2.088133 12 C 2.437898 3.601951 3.345325 9.962372 3.474721 13 C 3.300940 4.375588 2.955868 9.968026 4.273116 14 C 4.630118 5.868077 2.474427 10.036919 5.726402 15 C 5.748107 6.878262 3.182458 10.375516 6.760766 16 C 4.755434 6.435862 1.302892 8.885146 6.014320 17 C 6.081163 8.070230 2.305130 7.760292 7.399285 18 C 5.278172 7.382634 1.379641 6.862142 6.584992 19 C 8.204132 10.357400 6.482200 1.159830 9.076338 20 C 5.642516 7.870135 2.463317 5.387536 6.872756 21 C 6.527324 8.778753 3.726329 4.831195 7.719653 22 C 7.234757 9.490146 4.871043 3.508660 8.321068 23 C 7.159086 9.373830 5.079618 2.595309 8.150698 24 C 6.359670 8.525722 4.247547 3.509392 7.348923 25 C 5.550342 7.734878 2.868461 4.832156 6.669549 26 C 3.994948 4.276678 4.420960 11.309318 4.591423 27 C 4.335497 4.331794 5.188051 11.483593 4.666963 28 C 5.397743 4.862277 6.539127 12.798251 5.478734 29 C 6.091552 5.321046 7.209252 13.882939 6.156709 30 C 5.855052 5.272373 6.682159 13.748324 6.099405 31 C 4.875214 4.768934 5.351398 12.526747 5.365546 32 H 2.099246 2.151316 6.390746 9.632650 1.080819 33 H 3.231603 2.148638 6.123351 12.218333 3.147733 34 H 3.263569 5.011548 1.927940 8.129940 4.385362 35 H 5.106351 6.101958 3.316543 10.930952 6.141944 36 H 6.952732 8.968077 3.347875 7.718478 8.260003 37 H 6.892614 9.098735 4.065754 5.634854 8.110364 38 H 8.053183 10.292498 5.827912 3.491085 9.109543 39 H 6.621032 8.673604 4.887690 3.492364 7.487945 40 H 5.162726 7.232154 2.525349 5.645729 6.252379 41 H 4.127783 4.409816 4.938405 10.682832 4.473096 42 H 7.027716 6.027994 8.283981 14.885519 6.964635 43 H 6.654016 5.950360 7.440818 14.657835 6.873066 44 H 3.262282 3.969338 4.037274 10.875530 4.124863 45 H 2.521354 4.195806 2.736925 9.113764 3.755215 46 H 5.644399 6.908396 3.002442 9.651990 6.641784 47 H 6.655783 7.875212 3.486608 10.576290 7.731731 48 H 6.075142 6.861179 4.184994 11.331919 6.939169 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345451 1.553561 0.000000 14 C 4.760681 2.549376 1.563859 0.000000 15 C 5.838834 3.921350 2.560202 1.535514 0.000000 16 C 5.442692 2.967954 2.521245 1.506466 2.487531 17 C 7.220317 4.774720 4.810343 3.917150 4.684109 18 C 6.667090 4.355005 4.256429 3.668954 4.359852 19 C 10.327572 8.891809 8.889472 8.909650 9.277442 20 C 7.370512 5.318424 5.261457 4.931492 5.495316 21 C 8.339239 6.338342 6.492137 6.137624 6.787290 22 C 9.209742 7.409955 7.554243 7.334119 7.902730 23 C 9.212839 7.603420 7.588081 7.528298 7.942819 24 C 8.345484 6.779590 6.570044 6.589332 6.879492 25 C 7.381557 5.594338 5.322421 5.229926 5.568390 26 C 3.218255 2.512375 1.526219 2.538083 3.003633 27 C 3.604305 3.567581 2.533093 3.629269 3.682438 28 C 4.236465 4.702372 3.806423 4.779020 4.685255 29 C 4.540016 5.064186 4.350954 5.133801 5.126508 30 C 4.234084 4.383325 3.849062 4.427636 4.659269 31 C 3.577138 3.107884 2.563009 3.125077 3.625367 32 H 3.131745 4.461318 5.201030 6.635846 7.615257 33 H 1.080481 2.855221 3.537819 4.813275 5.837731 34 H 4.371086 2.654319 1.924551 2.489226 3.077225 35 H 4.873967 2.750368 2.166517 1.092135 2.154568 36 H 8.144399 5.732754 5.869370 4.953831 5.684021 37 H 8.577700 6.487577 6.781259 6.303493 7.067212 38 H 10.037547 8.262310 8.510652 8.263550 8.883176 39 H 8.598762 7.242852 6.914798 7.064630 7.216621 40 H 6.848851 5.128720 4.619393 4.608405 4.789696 41 H 3.909986 3.807478 2.725251 3.871180 3.833235 42 H 5.363540 6.108751 5.433806 6.185484 6.094431 43 H 4.889638 5.066408 4.698339 5.102187 5.372338 44 H 2.734618 1.090389 2.190281 2.808460 4.227281 45 H 3.309235 1.090326 2.180530 2.761523 4.198279 46 H 6.021914 4.220155 2.781453 2.169407 1.092019 47 H 6.795410 4.715572 3.510935 2.171636 1.092362 48 H 5.800448 4.242455 2.824757 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735007 6.613744 5.702315 0.000000 20 C 3.596565 2.537525 1.474691 4.227706 0.000000 21 C 4.716962 3.034810 2.503556 3.719629 1.400220 22 C 5.972937 4.411653 3.775477 2.453564 2.420870 23 C 6.316498 5.202778 4.266845 1.435479 2.792228 24 C 5.538429 4.939310 3.764782 2.453884 2.420967 25 C 4.155797 3.756612 2.486835 3.720234 1.399825 26 C 3.866634 6.243161 5.748858 10.259916 6.750089 27 C 4.882331 7.241228 6.555608 10.500003 7.365010 28 C 6.138016 8.535044 7.909639 11.835993 8.746556 29 C 6.585708 8.991334 8.551656 12.881160 9.539879 30 C 5.874075 8.213809 7.955393 12.695051 9.080204 31 C 4.527634 6.847968 6.598197 11.452095 7.747495 32 H 6.810089 8.017869 7.115218 8.890631 7.194220 33 H 5.698028 7.609707 7.193091 11.233197 8.048751 34 H 2.454475 4.196857 3.177055 7.072832 3.773562 35 H 2.120029 4.267153 4.329061 9.790260 5.699078 36 H 3.489788 1.079773 2.208712 6.611322 2.939979 37 H 4.822902 2.753575 2.729187 4.584795 2.161084 38 H 6.859614 5.077231 4.648684 2.675222 3.403700 39 H 6.179888 5.875675 4.633389 2.675752 3.403951 40 H 3.778462 4.022951 2.686424 4.593757 2.150867 41 H 4.904322 7.144043 6.284352 9.742334 6.906720 42 H 7.650922 10.059155 9.629520 13.899891 10.611810 43 H 6.517578 8.772652 8.654720 13.586570 9.854590 44 H 3.356922 5.096212 4.951630 9.788379 6.059759 45 H 2.578854 3.930241 3.508485 8.030211 4.422992 46 H 2.771843 4.806169 4.202779 8.590989 5.103270 47 H 2.697499 4.501161 4.416774 9.468445 5.611705 48 H 3.440342 5.716545 5.412665 10.250111 6.538726 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399112 0.000000 25 C 2.414314 2.789100 2.407622 1.386129 0.000000 26 C 8.006322 9.043048 8.998970 7.905690 6.703360 27 C 8.679791 9.582264 9.339106 8.133348 7.057963 28 C 10.062992 10.965603 10.699722 9.473853 8.422842 29 C 10.818810 11.821102 11.682125 10.511753 9.379260 30 C 10.293926 11.396725 11.420315 10.344047 9.121983 31 C 8.937353 10.064554 10.148260 9.122582 7.868147 32 H 7.952042 8.385296 8.109581 7.360974 6.873071 33 H 9.046255 10.004220 10.065946 9.180683 8.133498 34 H 5.092817 5.979303 5.819178 4.709994 3.527832 35 H 6.793352 8.061478 8.385843 7.534763 6.162478 36 H 2.942570 4.261892 5.272326 5.281338 4.281183 37 H 1.084410 2.133434 3.385715 3.873290 3.401891 38 H 2.146911 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156912 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142503 1.083569 41 H 8.240207 9.027758 8.652654 7.394149 6.420590 42 H 11.896832 12.887991 12.721033 11.531029 10.420446 43 H 11.021275 12.176242 12.283217 11.253318 9.998525 44 H 6.997131 8.149462 8.469825 7.717754 6.493571 45 H 5.341397 6.429005 6.724711 6.024203 4.851278 46 H 6.461994 7.449132 7.319557 6.159846 4.928369 47 H 6.817024 7.974541 8.117442 7.144914 5.828586 48 H 7.844311 8.946477 8.938432 7.825034 6.542920 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561926 5.495504 6.274120 7.041947 7.094941 33 H 3.048130 3.539558 3.914412 3.897661 3.446132 34 H 3.196838 3.609069 4.993441 5.876960 5.635022 35 H 2.758247 4.039954 4.998496 5.055458 4.099250 36 H 7.296791 8.316406 9.605177 10.031074 9.209056 37 H 8.304780 9.118932 10.487713 11.129121 10.479915 38 H 10.014371 10.598390 11.982594 12.807944 12.337844 39 H 8.132896 8.176156 9.463671 10.594404 10.568300 40 H 5.898897 6.138716 7.481899 8.487256 8.321011 41 H 2.145983 1.081634 2.146037 3.402906 3.867510 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410091 3.868880 3.377355 2.162253 1.083392 44 H 2.751983 3.992001 4.927427 4.986581 4.058071 45 H 3.461333 4.469253 5.690134 6.121477 5.430688 46 H 3.332376 3.678463 4.770911 5.476446 5.248633 47 H 4.010328 4.743112 5.666999 5.990324 5.425988 48 H 2.668831 3.205867 3.956869 4.271318 3.876157 31 32 33 34 35 31 C 0.000000 32 H 6.402695 0.000000 33 H 2.984568 4.162575 0.000000 34 H 4.434894 5.021155 4.936243 0.000000 35 H 2.823613 7.125721 4.719638 3.491902 0.000000 36 H 7.845583 8.831627 8.538824 5.237022 5.212242 37 H 9.101228 8.409865 9.218421 5.623289 6.806152 38 H 10.991059 9.131635 10.836235 7.000025 8.928296 39 H 9.423250 7.408951 9.460329 4.996426 8.072327 40 H 7.125151 6.520505 7.560752 2.753145 5.623831 41 H 3.366997 5.156418 4.121478 3.169300 4.522481 42 H 3.386794 7.800803 4.659692 6.930346 6.062781 43 H 2.135573 7.887679 3.963409 6.556609 4.571927 44 H 2.820920 5.160790 2.697730 3.633227 2.563466 45 H 4.113561 4.604313 3.797371 2.539287 3.069942 46 H 4.259121 7.388518 6.178321 2.649085 3.061377 47 H 4.433043 8.585713 6.758478 3.890614 2.512754 48 H 3.077182 7.833857 5.640284 3.743940 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336560 0.000000 38 H 4.726910 2.457518 0.000000 39 H 6.291725 4.957229 4.303253 0.000000 40 H 4.747351 4.297982 4.956500 2.472230 0.000000 41 H 8.219781 8.790866 10.066196 7.334455 5.456627 42 H 11.095006 12.212195 13.879331 11.572937 9.508751 43 H 9.718826 11.123540 13.085577 11.529989 9.239109 44 H 5.986363 7.000464 8.945730 8.242400 6.075826 45 H 4.835816 5.446924 7.241083 6.598818 4.560795 46 H 5.817040 6.899469 8.476116 6.381119 4.040981 47 H 5.393131 7.007475 8.908426 7.555955 5.157758 48 H 6.714358 8.125952 9.937009 8.086151 5.700486 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474765 5.983503 4.537919 0.000000 45 H 4.538616 7.176631 6.087112 1.772035 0.000000 46 H 3.518038 6.436389 6.083107 4.762113 4.410772 47 H 4.911947 6.909855 6.006483 4.907689 4.852655 48 H 3.563797 5.172617 4.574440 4.424434 4.755951 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319501 0.0729770 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4904634616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4480078014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000034 0.000006 -0.000012 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000595 0.000002282 0.000001213 2 9 0.000000339 0.000001882 0.000001181 3 9 -0.000001414 -0.000000599 -0.000000722 4 8 -0.000000109 -0.000000421 -0.000000192 5 7 0.000001615 -0.000000382 -0.000000279 6 7 0.000001726 -0.000001130 0.000000100 7 7 0.000001937 -0.000001754 -0.000000322 8 7 -0.000000166 0.000000135 0.000000881 9 7 -0.000000081 -0.000002940 -0.000002025 10 6 0.000002014 -0.000001256 -0.000000670 11 6 0.000001775 -0.000000355 0.000000341 12 6 0.000001011 0.000000182 0.000000179 13 6 -0.000000468 0.000000834 0.000000162 14 6 -0.000000513 0.000000918 0.000000306 15 6 -0.000001808 0.000001576 0.000000526 16 6 -0.000000397 0.000000845 0.000001062 17 6 0.000000472 0.000001048 0.000000496 18 6 0.000000131 0.000000509 -0.000000180 19 6 -0.000000237 -0.000002723 -0.000001639 20 6 -0.000000107 -0.000000321 -0.000000223 21 6 0.000000570 -0.000000224 -0.000000166 22 6 0.000000480 -0.000001193 -0.000000693 23 6 0.000000019 -0.000001608 -0.000001425 24 6 -0.000000593 -0.000001705 -0.000000881 25 6 -0.000000712 -0.000001321 -0.000000776 26 6 -0.000000537 0.000000507 0.000000144 27 6 -0.000000701 -0.000000071 -0.000000142 28 6 -0.000001173 0.000000350 -0.000000022 29 6 -0.000000907 0.000000836 0.000000183 30 6 -0.000000148 0.000001267 0.000000935 31 6 0.000000131 0.000001195 0.000000706 32 1 0.000002349 -0.000002456 -0.000000978 33 1 0.000001831 0.000000071 0.000000564 34 1 -0.000000372 -0.000000290 -0.000000349 35 1 -0.000000345 0.000001719 0.000001061 36 1 0.000000509 0.000001366 0.000000907 37 1 0.000000768 0.000000025 0.000000249 38 1 0.000000844 -0.000001246 -0.000000487 39 1 -0.000000986 -0.000002184 -0.000001612 40 1 -0.000000922 -0.000000839 -0.000000837 41 1 -0.000001073 -0.000000525 -0.000000556 42 1 -0.000000955 0.000000870 0.000000348 43 1 -0.000000050 0.000001918 0.000001183 44 1 0.000001120 0.000001007 0.000000894 45 1 0.000001423 0.000000189 0.000000438 46 1 -0.000001894 0.000000782 0.000000011 47 1 -0.000001955 0.000001806 0.000000685 48 1 -0.000001844 0.000001424 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002940 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000923 RMS 0.000000138 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= -3.62D-10 DEPred=-3.17D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00000 0.00011 0.00089 0.00249 0.00333 Eigenvalues --- 0.00494 0.00650 0.00830 0.00955 0.01013 Eigenvalues --- 0.01347 0.01684 0.01746 0.01849 0.01896 Eigenvalues --- 0.01990 0.02080 0.02103 0.02124 0.02159 Eigenvalues --- 0.02164 0.02195 0.02204 0.02232 0.02254 Eigenvalues --- 0.02307 0.02327 0.02369 0.02473 0.02567 Eigenvalues --- 0.02767 0.02922 0.03273 0.03580 0.03888 Eigenvalues --- 0.04236 0.04673 0.04962 0.05038 0.05353 Eigenvalues --- 0.05527 0.05649 0.05864 0.06357 0.06624 Eigenvalues --- 0.06955 0.07705 0.08143 0.08944 0.11263 Eigenvalues --- 0.11962 0.12561 0.13416 0.14049 0.14617 Eigenvalues --- 0.14920 0.15161 0.15607 0.15741 0.15775 Eigenvalues --- 0.15912 0.15952 0.16018 0.16181 0.17230 Eigenvalues --- 0.17507 0.17742 0.18104 0.20059 0.20224 Eigenvalues --- 0.21489 0.21656 0.22073 0.22295 0.22572 Eigenvalues --- 0.22808 0.23139 0.23516 0.23981 0.24178 Eigenvalues --- 0.24813 0.25182 0.25567 0.26062 0.27055 Eigenvalues --- 0.27166 0.28223 0.28788 0.29325 0.30572 Eigenvalues --- 0.30930 0.31994 0.32276 0.33354 0.33769 Eigenvalues --- 0.34429 0.34536 0.34666 0.34867 0.35017 Eigenvalues --- 0.35327 0.35441 0.35503 0.35572 0.35609 Eigenvalues --- 0.35653 0.35811 0.36003 0.36213 0.36418 Eigenvalues --- 0.36798 0.37165 0.38982 0.39163 0.40460 Eigenvalues --- 0.41758 0.42668 0.43135 0.43762 0.44751 Eigenvalues --- 0.44924 0.45898 0.46140 0.46708 0.47488 Eigenvalues --- 0.48291 0.48504 0.49196 0.49612 0.50467 Eigenvalues --- 0.51095 0.52951 0.53664 0.54206 0.59043 Eigenvalues --- 0.62267 0.65274 1.26650 Eigenvalue 1 is 8.10D-07 Eigenvector: D76 D74 D16 A84 D75 1 -0.27860 -0.25254 0.18592 0.17999 -0.17396 D62 D84 D61 D73 D60 1 -0.16602 -0.16485 -0.15709 -0.14790 -0.14726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 113 112 111 110 109 RFO step: Lambda=-1.13543760D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.12395 -0.00400 0.00179 0.99530 0.13086 Iteration 1 RMS(Cart)= 0.00015087 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 3.27560 0.00000 0.00000 0.00002 0.00002 3.27561 R2 3.24668 0.00000 0.00000 0.00002 0.00002 3.24670 R3 2.56004 0.00000 0.00000 0.00001 0.00001 2.56004 R4 2.54118 0.00000 0.00000 -0.00003 -0.00003 2.54115 R5 2.65380 0.00000 0.00000 0.00002 0.00002 2.65382 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00001 0.00001 2.54031 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00001 0.00001 2.49451 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 -0.00002 -0.00002 2.49706 R13 2.46211 0.00000 0.00000 0.00003 0.00003 2.46213 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00001 0.00001 2.19177 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04246 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00002 0.00002 2.95528 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 0.00001 0.00002 2.90172 R24 2.84681 0.00000 0.00000 0.00001 0.00001 2.84682 R25 2.06384 0.00000 0.00000 -0.00001 -0.00001 2.06383 R26 2.06362 0.00000 0.00000 0.00002 0.00002 2.06364 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06409 R29 2.58134 0.00000 0.00000 -0.00002 -0.00002 2.58132 R30 2.04047 0.00000 0.00000 -0.00001 -0.00001 2.04047 R31 2.78676 0.00000 0.00000 -0.00002 -0.00002 2.78674 R32 2.71266 0.00000 0.00000 -0.00003 -0.00003 2.71263 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64603 R34 2.64529 0.00000 0.00000 -0.00001 -0.00001 2.64528 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 -0.00001 -0.00001 2.64496 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 -0.00001 -0.00001 2.64392 R40 2.61940 0.00000 0.00000 0.00001 0.00001 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 -0.00001 -0.00001 2.63377 R44 2.63593 0.00000 0.00000 -0.00003 -0.00003 2.63590 R45 2.61788 0.00000 0.00000 0.00001 0.00001 2.61789 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61720 0.00000 0.00000 0.00002 0.00001 2.61722 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 -0.00002 -0.00002 2.61592 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00002 0.00002 1.86095 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91278 A4 2.11267 0.00000 0.00000 -0.00001 -0.00001 2.11266 A5 2.25582 0.00000 0.00000 0.00003 0.00003 2.25585 A6 1.78829 0.00000 0.00000 0.00001 0.00001 1.78830 A7 1.78569 0.00000 0.00000 0.00002 0.00002 1.78571 A8 1.95774 0.00000 0.00000 0.00002 0.00002 1.95776 A9 2.00903 0.00000 0.00000 -0.00002 -0.00002 2.00902 A10 2.12274 0.00000 0.00000 0.00001 0.00001 2.12274 A11 2.15139 0.00000 0.00000 0.00001 0.00001 2.15141 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00001 0.00001 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95451 0.00000 0.00000 -0.00001 0.00000 1.95450 A16 1.90091 0.00000 0.00000 0.00002 0.00002 1.90093 A17 1.86004 0.00000 0.00000 0.00002 0.00002 1.86005 A18 1.93122 0.00000 0.00000 0.00000 0.00001 1.93122 A19 1.91787 0.00000 0.00000 -0.00004 -0.00004 1.91783 A20 1.89718 0.00000 0.00000 0.00001 0.00001 1.89718 A21 1.91367 0.00000 0.00000 -0.00001 -0.00002 1.91365 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86952 0.00000 0.00000 0.00003 0.00003 1.86955 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00001 0.00001 1.90805 A26 1.92750 0.00000 0.00000 -0.00003 -0.00003 1.92746 A27 1.94403 0.00000 0.00000 0.00001 0.00001 1.94403 A28 1.92666 0.00000 0.00000 -0.00001 -0.00001 1.92665 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91486 0.00000 0.00000 -0.00001 -0.00002 1.91485 A31 1.90230 0.00000 0.00000 0.00001 0.00001 1.90231 A32 1.88991 0.00000 0.00000 -0.00001 -0.00001 1.88990 A33 1.92272 0.00000 0.00000 0.00001 0.00000 1.92273 A34 1.92544 0.00000 0.00000 0.00002 0.00002 1.92546 A35 1.92873 0.00000 0.00000 0.00000 0.00001 1.92874 A36 1.89873 0.00000 0.00000 -0.00001 -0.00001 1.89872 A37 1.89659 0.00000 0.00000 -0.00002 -0.00002 1.89657 A38 1.89089 0.00000 0.00000 -0.00001 -0.00001 1.89088 A39 1.98474 0.00000 0.00000 -0.00002 -0.00002 1.98472 A40 2.14617 0.00000 0.00000 0.00002 0.00002 2.14620 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00001 0.00002 1.92597 A43 2.10983 0.00000 0.00000 -0.00001 -0.00001 2.10982 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07936 0.00000 0.00000 -0.00001 -0.00001 2.07935 A51 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 -0.00001 -0.00001 2.07648 A54 2.08799 0.00000 0.00000 -0.00001 -0.00001 2.08798 A55 2.09931 0.00000 0.00000 0.00002 0.00002 2.09933 A56 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08799 A61 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A62 2.09961 0.00000 0.00000 0.00001 0.00001 2.09962 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00001 0.00001 2.08521 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00002 0.00002 2.09919 A67 2.13979 0.00000 0.00000 -0.00003 -0.00003 2.13976 A68 2.04381 0.00000 0.00000 0.00001 0.00001 2.04382 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08876 A71 2.10135 0.00000 0.00000 0.00001 0.00002 2.10136 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00001 0.00001 2.07602 A74 2.13816 0.00000 0.00000 -0.00002 -0.00002 2.13814 A75 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 A76 2.10240 0.00000 0.00000 -0.00002 -0.00001 2.10238 A77 2.11871 0.00000 0.00000 0.00001 0.00001 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00001 0.00001 2.11836 A80 2.08324 0.00000 0.00000 0.00000 -0.00001 2.08323 A81 2.08382 0.00000 0.00000 -0.00002 -0.00002 2.08380 A82 2.05165 0.00000 0.00000 0.00001 0.00001 2.05166 A83 2.14767 0.00000 0.00000 0.00001 0.00001 2.14768 A84 3.14141 0.00000 0.00000 -0.00013 -0.00013 3.14128 A85 3.14200 0.00000 -0.00001 0.00003 0.00002 3.14202 D1 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D2 3.12769 0.00000 -0.00001 0.00000 -0.00001 3.12768 D3 0.00809 0.00000 0.00000 0.00005 0.00005 0.00814 D4 -3.11299 0.00000 0.00000 -0.00008 -0.00007 -3.11306 D5 1.26202 0.00000 0.00001 0.00002 0.00003 1.26205 D6 -0.85161 0.00000 0.00001 0.00003 0.00003 -0.85157 D7 -2.95251 0.00000 0.00001 0.00004 0.00005 -2.95246 D8 0.00515 0.00000 0.00000 -0.00004 -0.00004 0.00511 D9 3.08652 0.00000 0.00000 0.00001 0.00001 3.08653 D10 -0.00620 0.00000 0.00000 0.00006 0.00006 -0.00614 D11 -3.14044 0.00000 0.00001 0.00002 0.00002 -3.14042 D12 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D13 0.06779 0.00000 0.00000 -0.00004 -0.00004 0.06775 D14 -1.58406 0.00000 0.00001 -0.00009 -0.00009 -1.58414 D15 2.55746 0.00000 0.00000 -0.00011 -0.00010 2.55735 D16 0.51365 0.00000 0.00000 -0.00013 -0.00013 0.51352 D17 1.48425 0.00000 0.00001 -0.00003 -0.00002 1.48422 D18 -0.65742 0.00000 0.00001 -0.00005 -0.00004 -0.65746 D19 -2.70123 0.00000 0.00001 -0.00008 -0.00007 -2.70130 D20 -0.00263 0.00000 0.00000 0.00001 0.00002 -0.00261 D21 3.13200 0.00000 0.00001 -0.00003 -0.00002 3.13198 D22 -0.00091 0.00000 0.00000 0.00002 0.00002 -0.00090 D23 -3.13541 0.00000 0.00000 0.00006 0.00006 -3.13536 D24 0.00422 0.00000 0.00000 -0.00004 -0.00005 0.00418 D25 3.13812 0.00000 0.00000 0.00000 -0.00001 3.13811 D26 -0.00849 0.00000 0.00000 -0.00001 -0.00001 -0.00850 D27 -3.13589 0.00000 0.00001 -0.00004 -0.00003 -3.13592 D28 0.01513 0.00000 0.00000 0.00005 0.00005 0.01518 D29 -3.13637 0.00000 0.00000 0.00007 0.00007 -3.13630 D30 0.95119 0.00000 0.00001 0.00001 0.00002 0.95121 D31 3.07345 0.00000 0.00001 0.00002 0.00003 3.07348 D32 -1.09346 0.00000 0.00001 -0.00002 -0.00001 -1.09347 D33 3.07555 0.00000 0.00001 0.00004 0.00005 3.07560 D34 -1.08537 0.00000 0.00001 0.00005 0.00006 -1.08532 D35 1.03091 0.00000 0.00001 0.00001 0.00002 1.03093 D36 -1.11245 0.00000 0.00001 0.00002 0.00003 -1.11241 D37 1.00981 0.00000 0.00001 0.00003 0.00004 1.00985 D38 3.12609 0.00000 0.00001 -0.00001 0.00000 3.12609 D39 -1.04170 0.00000 0.00000 0.00004 0.00004 -1.04166 D40 1.09008 0.00000 0.00000 0.00002 0.00002 1.09010 D41 -3.13000 0.00000 0.00000 0.00001 0.00001 -3.12999 D42 3.12871 0.00000 0.00000 0.00005 0.00005 3.12876 D43 -1.02269 0.00000 0.00000 0.00003 0.00003 -1.02267 D44 1.04041 0.00000 0.00000 0.00002 0.00002 1.04043 D45 1.02418 0.00000 0.00000 0.00006 0.00006 1.02424 D46 -3.12723 0.00000 0.00000 0.00004 0.00004 -3.12719 D47 -1.06413 0.00000 0.00000 0.00003 0.00003 -1.06410 D48 -0.02907 0.00000 0.00000 -0.00001 -0.00001 -0.02908 D49 -3.13862 0.00000 0.00000 0.00002 0.00002 -3.13859 D50 2.04323 0.00000 0.00000 0.00000 -0.00001 2.04322 D51 -1.06631 0.00000 0.00000 0.00003 0.00003 -1.06629 D52 -2.13121 0.00000 0.00000 -0.00002 -0.00002 -2.13123 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00678 0.00000 -0.00001 0.00007 0.00005 1.00684 D55 3.10333 0.00000 -0.00001 0.00007 0.00006 3.10339 D56 -1.08921 0.00000 -0.00001 0.00008 0.00007 -1.08914 D57 -1.13180 0.00000 -0.00001 0.00009 0.00007 -1.13172 D58 0.96475 0.00000 -0.00001 0.00010 0.00008 0.96483 D59 3.05540 0.00000 -0.00001 0.00010 0.00009 3.05549 D60 3.08474 0.00000 -0.00001 0.00010 0.00009 3.08483 D61 -1.10190 0.00000 -0.00001 0.00011 0.00010 -1.10180 D62 0.98875 0.00000 -0.00001 0.00012 0.00011 0.98885 D63 2.36962 0.00000 0.00000 -0.00001 -0.00001 2.36960 D64 -0.78746 0.00000 0.00000 0.00001 0.00001 -0.78745 D65 -1.76471 0.00000 0.00000 -0.00002 -0.00002 -1.76474 D66 1.36140 0.00000 0.00000 0.00000 0.00000 1.36140 D67 0.30959 0.00000 0.00000 -0.00003 -0.00002 0.30957 D68 -2.84748 0.00000 0.00000 0.00000 -0.00001 -2.84749 D69 -0.01466 0.00000 0.00000 -0.00007 -0.00007 -0.01473 D70 3.13768 0.00000 0.00000 -0.00009 -0.00008 3.13760 D71 3.10436 0.00000 0.00000 0.00007 0.00007 3.10442 D72 -0.02649 0.00000 0.00000 0.00005 0.00005 -0.02644 D73 2.83207 0.00000 0.00000 0.00010 0.00010 2.83217 D74 -0.30736 0.00000 0.00000 0.00017 0.00017 -0.30719 D75 -0.32076 0.00000 -0.00001 0.00012 0.00011 -0.32065 D76 2.82299 0.00000 -0.00001 0.00019 0.00019 2.82318 D77 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D78 -0.02777 0.00000 0.00000 -0.00002 -0.00001 -0.02778 D79 -0.01129 0.00000 0.00000 -0.00008 -0.00008 -0.01137 D80 3.11167 0.00000 0.00001 -0.00009 -0.00009 3.11159 D81 -3.13609 0.00000 0.00000 -0.00006 -0.00006 -3.13615 D82 -0.00092 0.00000 0.00000 0.00005 0.00005 -0.00088 D83 0.00762 0.00000 0.00000 0.00002 0.00001 0.00764 D84 -3.14040 0.00000 0.00000 0.00012 0.00012 -3.14028 D85 0.00728 0.00000 0.00000 0.00006 0.00007 0.00734 D86 3.13918 0.00000 0.00000 -0.00003 -0.00002 3.13916 D87 -3.11594 0.00000 0.00000 0.00008 0.00008 -3.11586 D88 0.01597 0.00000 0.00000 -0.00001 -0.00001 0.01596 D89 3.13809 0.00000 -0.00001 0.00001 0.00001 3.13810 D90 0.00049 0.00000 0.00000 0.00001 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00011 0.00010 0.00626 D92 -3.13144 0.00000 0.00000 0.00010 0.00009 -3.13135 D93 3.14149 0.00000 0.00000 -0.00007 -0.00007 3.14142 D94 0.00301 0.00000 0.00000 -0.00009 -0.00009 0.00292 D95 -0.00410 0.00000 0.00000 -0.00007 -0.00006 -0.00416 D96 3.14061 0.00000 0.00000 -0.00008 -0.00008 3.14053 D97 -0.00002 0.00000 0.00000 0.00005 0.00006 0.00004 D98 -3.13516 0.00000 0.00000 -0.00005 -0.00005 -3.13521 D99 3.13846 0.00000 0.00000 0.00007 0.00007 3.13853 D100 0.00331 0.00000 0.00000 -0.00003 -0.00003 0.00328 D101 -3.10955 0.00000 0.00000 -0.00001 -0.00001 -3.10956 D102 0.02705 0.00000 0.00000 -0.00004 -0.00004 0.02701 D103 0.00171 0.00000 0.00000 -0.00004 -0.00004 0.00167 D104 3.13831 0.00000 0.00000 -0.00007 -0.00007 3.13824 D105 -0.02230 0.00000 0.00000 0.00006 0.00006 -0.02224 D106 3.10857 0.00000 0.00000 0.00004 0.00004 3.10861 D107 -3.13280 0.00000 0.00000 0.00009 0.00009 -3.13271 D108 -0.00193 0.00000 0.00000 0.00007 0.00007 -0.00186 D109 3.13924 0.00000 0.00000 -0.00004 -0.00004 3.13920 D110 -0.00037 0.00000 0.00000 -0.00003 -0.00003 -0.00041 D111 0.00268 0.00000 0.00000 -0.00002 -0.00001 0.00267 D112 -3.13693 0.00000 0.00000 -0.00001 -0.00001 -3.13694 D113 -3.14047 0.00000 0.00000 0.00009 0.00009 -3.14038 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00008 0.00008 -0.00078 D116 3.14014 0.00000 0.00000 -0.00001 -0.00001 3.14014 D117 0.00067 0.00000 0.00000 -0.00005 -0.00005 0.00062 D118 3.14117 0.00000 0.00000 -0.00009 -0.00009 3.14108 D119 -3.14032 0.00000 0.00000 0.00004 0.00004 -3.14028 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 -0.00005 -0.00005 3.13175 D122 0.00074 0.00000 0.00000 -0.00003 -0.00003 0.00072 D123 -0.00872 0.00000 0.00000 -0.00001 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000946 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-8.696813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927246 6.676573 2 9 0 -2.008131 10.812058 2.836014 3 9 0 2.410504 9.471312 -0.001389 4 8 0 1.072982 8.393464 4.469721 5 7 0 1.117666 11.168514 5.085071 6 7 0 2.150522 10.905279 5.917372 7 7 0 2.702258 12.547690 4.464246 8 7 0 -0.511239 7.358146 6.485938 9 7 0 3.789504 4.282995 11.979529 10 6 0 3.071646 11.756858 5.506459 11 6 0 1.466849 12.143019 4.227468 12 6 0 -0.104913 10.395803 5.144865 13 6 0 -0.064629 9.168885 4.192709 14 6 0 -1.365147 8.318980 4.371584 15 6 0 -1.373308 7.103694 3.433053 16 6 0 -1.499172 7.858932 5.799816 17 6 0 -2.209215 7.235538 8.040085 18 6 0 -0.890833 7.007228 7.765066 19 6 0 2.997889 4.745318 11.269022 20 6 0 0.109839 6.429483 8.681335 21 6 0 -0.108417 6.398951 10.064100 22 6 0 0.832770 5.844319 10.916419 23 6 0 2.017671 5.317158 10.389976 24 6 0 2.251656 5.350108 9.010969 25 6 0 1.300996 5.903497 8.167540 26 6 0 0.061696 9.652627 2.750711 27 6 0 1.187141 9.326284 1.996150 28 6 0 1.311981 9.800911 0.700665 29 6 0 0.351193 10.601385 0.105456 30 6 0 -0.777234 10.933190 0.846903 31 6 0 -0.900401 10.457917 2.141196 32 1 0 4.041968 11.813843 5.979113 33 1 0 0.799094 12.522096 3.467311 34 1 0 0.906311 7.947877 5.319832 35 1 0 -2.219949 8.956337 4.135283 36 1 0 -2.757684 7.021919 8.945319 37 1 0 -1.011720 6.826014 10.485533 38 1 0 0.658139 5.826154 11.985969 39 1 0 3.170660 4.941991 8.606136 40 1 0 1.476065 5.925424 7.098433 41 1 0 1.960835 8.706603 2.428967 42 1 0 0.483453 10.955273 -0.909684 43 1 0 -1.560864 11.556402 0.433059 44 1 0 -0.945855 11.045224 4.899903 45 1 0 -0.210965 10.060855 6.177034 46 1 0 -0.493794 6.482268 3.614197 47 1 0 -2.269628 6.501887 3.599459 48 1 0 -1.364647 7.426051 2.389470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903245 0.000000 3 F 8.727895 5.419667 0.000000 4 O 4.649623 4.244037 4.789733 0.000000 5 N 5.471333 3.867289 5.515795 2.842807 0.000000 6 N 5.991653 5.176665 6.095538 3.092895 1.352335 7 N 7.660142 5.277436 5.430572 4.462304 2.190544 8 N 2.553210 5.243295 7.422093 2.765280 4.374318 9 N 9.348956 12.642987 13.128697 8.981797 10.103596 10 C 7.267315 5.816190 5.999768 4.047456 2.083688 11 C 6.607591 3.972793 5.090356 3.777959 1.344274 12 C 4.096389 3.020977 5.802235 2.419218 1.447534 13 C 4.035598 2.884067 4.879365 1.404340 2.488502 14 C 2.848864 2.997806 5.891206 2.441240 3.846201 15 C 3.717762 3.809386 5.631895 2.953392 5.045481 16 C 1.733380 4.214749 7.179088 2.944631 4.279256 17 C 1.718079 6.317775 9.539696 4.986092 5.938733 18 C 2.539676 6.326186 8.791379 4.078911 5.341604 19 C 8.191755 11.531747 12.235285 7.952656 9.112296 20 C 3.986149 7.606612 9.483432 4.745795 6.033842 21 C 4.704391 8.679266 10.821203 6.055648 7.003052 22 C 6.078706 9.901621 11.612186 6.936553 7.901445 23 C 6.760754 10.171694 11.197847 6.738362 7.949238 24 C 6.292572 9.279480 9.911214 5.592337 7.110025 25 C 4.975552 7.966773 8.982857 4.463832 6.103739 26 C 5.264971 2.373972 3.622682 2.358640 2.976948 27 C 6.429343 3.622521 2.346873 2.646080 3.597231 28 C 7.599614 4.074957 1.344719 4.030360 4.596858 29 C 7.843060 3.614795 2.351435 4.943956 5.070077 30 C 6.923146 2.342295 3.608097 4.795656 4.648451 31 C 5.599332 1.354716 4.065237 3.684865 3.639222 32 H 8.067312 6.891034 6.626879 4.774111 3.125269 33 H 6.766924 3.347130 4.892423 4.257398 2.133265 34 H 4.128565 4.781930 5.735751 0.974175 3.236091 35 H 2.848622 2.275229 6.230437 3.357390 4.115276 36 H 2.454007 7.228456 10.618534 6.048646 6.863971 37 H 4.432379 8.683117 11.343930 6.556896 7.249592 38 H 6.777491 10.755925 12.651274 7.953438 8.739243 39 H 7.115089 9.724807 9.756130 5.781250 7.441926 40 H 4.914971 7.361184 7.990868 3.628199 5.627794 41 H 6.571841 4.511244 2.587202 2.247446 3.718444 42 H 8.877235 4.500973 2.596279 5.987353 6.031980 43 H 7.362268 2.555052 4.506452 5.765064 5.382026 44 H 4.131435 2.332902 6.145324 3.360445 2.075478 45 H 3.541330 3.867367 6.737401 2.709914 2.045617 46 H 4.208523 4.652512 5.517408 2.615220 5.169252 47 H 3.467478 4.385066 6.609632 3.938078 5.954679 48 H 4.613206 3.475416 4.914374 3.347442 5.237764 6 7 8 9 10 6 N 0.000000 7 N 2.261305 0.000000 8 N 4.471062 6.430021 0.000000 9 N 9.126372 11.223492 7.624467 0.000000 10 C 1.320040 1.359438 5.757179 9.913353 0.000000 11 C 2.203449 1.321386 5.648763 11.281363 2.088137 12 C 2.437892 3.601953 3.345286 9.962206 3.474730 13 C 3.300972 4.375582 2.955864 9.967990 4.273144 14 C 4.630155 5.868080 2.474440 10.036953 5.726437 15 C 5.748154 6.878277 3.182454 10.375607 6.760811 16 C 4.755451 6.435853 1.302906 8.885172 6.014338 17 C 6.081137 8.070202 2.305109 7.760242 7.399263 18 C 5.278126 7.382576 1.379638 6.862121 6.584947 19 C 8.203860 10.357094 6.482187 1.159835 9.076027 20 C 5.642396 7.870002 2.463315 5.387525 6.872631 21 C 6.527262 8.778682 3.726334 4.831141 7.719589 22 C 7.234657 9.490032 4.871057 3.508591 8.320958 23 C 7.158836 9.373554 5.079619 2.595296 8.150419 24 C 6.359284 8.525310 4.247539 3.509424 7.348497 25 C 5.550025 7.734548 2.868446 4.832180 6.669212 26 C 3.995006 4.276699 4.420952 11.309314 4.591485 27 C 4.335587 4.331805 5.188088 11.483681 4.667047 28 C 5.397852 4.862325 6.539160 12.798371 5.478851 29 C 6.091659 5.321152 7.209226 13.882999 6.156852 30 C 5.855100 5.272442 6.682096 13.748293 6.099490 31 C 4.875220 4.768948 5.351337 12.526678 5.365576 32 H 2.099255 2.151320 6.390759 9.632362 1.080821 33 H 3.231602 2.148620 6.123353 12.218150 3.147731 34 H 3.263639 5.011560 1.927961 8.129928 4.385412 35 H 5.106391 6.101980 3.316547 10.930958 6.141988 36 H 6.952657 8.968006 3.347853 7.718408 8.259933 37 H 6.892625 9.098742 4.065760 5.634778 8.110381 38 H 8.053111 10.292415 5.827932 3.490964 9.109463 39 H 6.620493 8.673021 4.887681 3.492424 7.487336 40 H 5.162243 7.231659 2.525315 5.645766 6.251870 41 H 4.127847 4.409763 4.938471 10.682957 4.473132 42 H 7.027824 6.028102 8.283958 14.885600 6.964781 43 H 6.654024 5.950406 7.440727 14.657758 6.873117 44 H 3.262266 3.969374 4.037195 10.875315 4.124882 45 H 2.521328 4.195814 2.736827 9.113527 3.755214 46 H 5.644470 6.908449 3.002393 9.652058 6.641861 47 H 6.655847 7.875229 3.486670 10.576490 7.731790 48 H 6.075157 6.861166 4.184969 11.331960 6.939179 11 12 13 14 15 11 C 0.000000 12 C 2.522858 0.000000 13 C 3.345460 1.553561 0.000000 14 C 4.760698 2.549382 1.563868 0.000000 15 C 5.838868 3.921366 2.560222 1.535522 0.000000 16 C 5.442697 2.967934 2.521246 1.506470 2.487527 17 C 7.220309 4.774690 4.810341 3.917167 4.684108 18 C 6.667054 4.354947 4.256419 3.668976 4.359865 19 C 10.327321 8.891606 8.889385 8.909646 9.277484 20 C 7.370407 5.318312 5.261419 4.931505 5.495339 21 C 8.339188 6.338274 6.492125 6.137640 6.787297 22 C 9.209655 7.409865 7.554226 7.334143 7.902758 23 C 9.212616 7.603235 7.588009 7.528309 7.942873 24 C 8.345145 6.779323 6.569921 6.589337 6.879577 25 C 7.381281 5.594101 5.322309 5.229929 5.568460 26 C 3.218278 2.512378 1.526212 2.538056 3.003646 27 C 3.604305 3.567588 2.533096 3.629259 3.682458 28 C 4.236483 4.702382 3.806427 4.778994 4.685265 29 C 4.540077 5.064182 4.350931 5.133717 5.126466 30 C 4.234125 4.383295 3.849026 4.427541 4.659240 31 C 3.577145 3.107843 2.562972 3.125008 3.625376 32 H 3.131750 4.461326 5.201075 6.635896 7.615323 33 H 1.080478 2.855264 3.537830 4.813297 5.837773 34 H 4.371118 2.654341 1.924575 2.489259 3.077214 35 H 4.874004 2.750399 2.166536 1.092130 2.154579 36 H 8.144351 5.732690 5.869353 4.953844 5.684035 37 H 8.577717 6.487560 6.781273 6.303509 7.067201 38 H 10.037487 8.262243 8.510649 8.263579 8.883201 39 H 8.598285 7.242502 6.914626 7.064632 7.216744 40 H 6.848431 5.128373 4.619200 4.608394 4.789808 41 H 3.909933 3.807468 2.725251 3.871198 3.833278 42 H 5.363593 6.108743 5.433782 6.185398 6.094390 43 H 4.889653 5.066350 4.698290 5.102077 5.372314 44 H 2.734678 1.090384 2.190281 2.808439 4.227295 45 H 3.309271 1.090326 2.180498 2.761506 4.198247 46 H 6.021986 4.220181 2.781505 2.169424 1.092030 47 H 6.795441 4.715597 3.510961 2.171656 1.092360 48 H 5.800464 4.242471 2.824746 2.173959 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431376 0.000000 18 C 2.226586 1.365977 0.000000 19 C 7.735010 6.613710 5.702290 0.000000 20 C 3.596581 2.537506 1.474681 4.227691 0.000000 21 C 4.716977 3.034777 2.503545 3.719606 1.400217 22 C 5.972960 4.411628 3.775473 2.453543 2.420877 23 C 6.316516 5.202762 4.266836 1.435461 2.792229 24 C 5.538449 4.939315 3.764779 2.453862 2.420968 25 C 4.155814 3.756615 2.486830 3.720217 1.399822 26 C 3.866612 6.243143 5.748843 10.259851 6.750058 27 C 4.882343 7.241244 6.555638 10.500011 7.365035 28 C 6.138012 8.535048 7.909665 11.836025 8.746586 29 C 6.585638 8.991271 8.551620 12.881139 9.539849 30 C 5.873976 8.213713 7.955316 12.694955 9.080122 31 C 4.527554 6.847891 6.598125 11.451972 7.747405 32 H 6.810118 8.017841 7.115174 8.890292 7.194094 33 H 5.698043 7.609723 7.193074 11.232972 8.048668 34 H 2.454515 4.196869 3.177060 7.072761 3.773539 35 H 2.120020 4.267171 4.329076 9.790237 5.699078 36 H 3.489790 1.079768 2.208698 6.611288 2.939959 37 H 4.822912 2.753529 2.729175 4.584770 2.161079 38 H 6.859641 5.077212 4.648686 2.675192 3.403711 39 H 6.179912 5.875698 4.633393 2.675723 3.403955 40 H 3.778478 4.022983 2.686429 4.593736 2.150866 41 H 4.904367 7.144088 6.284412 9.742373 6.906777 42 H 7.650850 10.059088 9.629486 13.899885 10.611786 43 H 6.517451 8.772518 8.654609 13.586435 9.854472 44 H 3.356852 5.096129 4.951524 9.788137 6.059603 45 H 2.578805 3.930189 3.508376 8.029945 4.422817 46 H 2.771808 4.806097 4.202729 8.590995 5.103239 47 H 2.697544 4.501228 4.416868 9.468604 5.611824 48 H 3.440340 5.716559 5.412665 10.250098 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407638 1.399654 0.000000 24 C 2.789104 2.426566 1.399105 0.000000 25 C 2.414303 2.789099 2.407621 1.386134 0.000000 26 C 8.006311 9.043039 8.998917 7.905595 6.703274 27 C 8.679838 9.582321 9.339122 8.133318 7.057939 28 C 10.063040 10.965669 10.699756 9.473848 8.422837 29 C 10.818793 11.821105 11.682104 10.511700 9.379205 30 C 10.293851 11.396661 11.420226 10.343934 9.121874 31 C 8.937274 10.064478 10.148149 9.122443 7.868019 32 H 7.951973 8.385175 8.109279 7.360519 6.872724 33 H 9.046220 10.004151 10.065751 9.180386 8.133260 34 H 5.092831 5.979311 5.819121 4.709868 3.527706 35 H 6.793355 8.061486 8.385835 7.534749 6.162465 36 H 2.942513 4.261848 5.272312 5.281359 4.281202 37 H 1.084410 2.133432 3.385703 3.873275 3.401879 38 H 2.146924 1.083865 2.157452 3.408305 3.872938 39 H 3.873078 3.408421 2.156900 1.083983 2.147674 40 H 3.395584 3.872651 3.390808 2.142504 1.083568 41 H 8.240286 9.027848 8.652700 7.394145 6.420593 42 H 11.896820 12.888002 12.721025 11.530992 10.420404 43 H 11.021156 12.176133 12.283089 11.253175 9.998389 44 H 6.997006 8.149318 8.469600 7.717466 6.493316 45 H 5.341287 6.428867 6.724460 6.023855 4.850956 46 H 6.461943 7.449108 7.319571 6.159905 4.928405 47 H 6.817112 7.974658 8.117613 7.145141 5.828789 48 H 7.844298 8.946473 8.938434 7.825052 6.542929 26 27 28 29 30 26 C 0.000000 27 C 1.393732 0.000000 28 C 2.405803 1.385329 0.000000 29 C 2.825124 2.428871 1.384972 0.000000 30 C 2.442976 2.785980 2.380811 1.390390 0.000000 31 C 1.394858 2.378962 2.720555 2.394015 1.384287 32 H 5.562014 5.495634 6.274292 7.042139 7.095058 33 H 3.048134 3.539507 3.914362 3.897668 3.446153 34 H 3.196863 3.609118 4.993496 5.876987 5.635025 35 H 2.758217 4.039927 4.998443 5.055340 4.099124 36 H 7.296759 8.316411 9.605169 10.030995 9.208939 37 H 8.304784 9.118990 10.487766 11.129104 10.479841 38 H 10.014372 10.598455 11.982666 12.807953 12.337784 39 H 8.132758 8.176080 9.463628 10.594324 10.568161 40 H 5.898743 6.138618 7.481829 8.487148 8.320860 41 H 2.145976 1.081638 2.146055 3.402919 3.867511 42 H 3.908101 3.404798 2.147611 1.083161 2.162271 43 H 3.410069 3.868877 3.377366 2.162254 1.083391 44 H 2.752001 3.992018 4.927447 4.986586 4.058053 45 H 3.461313 4.469238 5.690128 6.121459 5.430647 46 H 3.332470 3.678593 4.771046 5.476531 5.248710 47 H 4.010313 4.743108 5.666965 5.990212 5.425887 48 H 2.668818 3.205808 3.956812 4.271249 3.876157 31 32 33 34 35 31 C 0.000000 32 H 6.402746 0.000000 33 H 2.984577 4.162572 0.000000 34 H 4.434888 5.021224 4.936274 0.000000 35 H 2.823532 7.125774 4.719687 3.491940 0.000000 36 H 7.845487 8.831545 8.538804 5.237023 5.212252 37 H 9.101158 8.409877 9.218451 5.623334 6.806157 38 H 10.990989 9.131542 10.836192 7.000049 8.928310 39 H 9.423079 7.408291 9.459906 4.996241 8.072308 40 H 7.124976 6.519986 7.560384 2.752882 5.623807 41 H 3.366985 5.156509 4.121382 3.169351 4.522481 42 H 3.386780 7.801006 4.659684 6.930375 6.062657 43 H 2.135560 7.887758 3.963415 6.556596 4.571783 44 H 2.820896 5.160800 2.697835 3.633238 2.563476 45 H 4.113511 4.604300 3.797436 2.539247 3.069972 46 H 4.259207 7.388617 6.178402 2.649055 3.061398 47 H 4.433000 8.585795 6.758508 3.890650 2.512747 48 H 3.077235 7.833885 5.640318 3.743872 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.336457 0.000000 38 H 4.726866 2.457530 0.000000 39 H 6.291773 4.957215 4.303229 0.000000 40 H 4.747412 4.297974 4.956497 2.472238 0.000000 41 H 8.219819 8.790959 10.066295 7.334397 5.456544 42 H 11.094923 12.212178 13.879346 11.572876 9.508659 43 H 9.718667 11.123416 13.085468 11.529828 9.238943 44 H 5.986242 7.000381 8.945604 8.242045 6.075490 45 H 4.835733 5.446886 7.240978 6.598386 4.560355 46 H 5.816982 6.899396 8.476084 6.381232 4.041079 47 H 5.393222 7.007525 8.908534 7.556244 5.158037 48 H 6.714389 8.125936 9.937008 8.086192 5.700514 41 42 43 44 45 41 H 0.000000 42 H 4.287863 0.000000 43 H 4.950492 2.518640 0.000000 44 H 4.474765 5.983503 4.537867 0.000000 45 H 4.538582 7.176613 6.087047 1.772036 0.000000 46 H 3.518187 6.436480 6.083183 4.762138 4.410716 47 H 4.911990 6.909737 6.006377 4.907692 4.852653 48 H 3.563735 5.172552 4.574477 4.424485 4.755925 46 47 48 46 H 0.000000 47 H 1.776004 0.000000 48 H 1.774562 1.771198 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319523 0.0729784 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4983446697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4558889320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000111 -0.000016 0.000037 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3674 3513. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3674 3513. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680110 A.U. after 5 cycles NFock= 5 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 0.000004704 -0.000002978 0.000000686 2 9 -0.000002266 0.000002408 -0.000003823 3 9 0.000005407 -0.000003745 -0.000007501 4 8 -0.000005960 0.000001867 -0.000006208 5 7 0.000006541 0.000006988 0.000006894 6 7 0.000004594 -0.000004196 -0.000001673 7 7 0.000011244 0.000010111 0.000000279 8 7 -0.000003362 0.000008185 -0.000011651 9 7 -0.000004574 0.000000891 -0.000012784 10 6 -0.000005993 -0.000005652 0.000002484 11 6 -0.000005132 -0.000012395 -0.000002718 12 6 0.000001683 -0.000005221 0.000000218 13 6 -0.000000556 -0.000003660 0.000003840 14 6 0.000004618 -0.000009719 0.000007696 15 6 0.000006395 -0.000000376 0.000004631 16 6 0.000008880 -0.000006253 0.000015910 17 6 -0.000011013 0.000012105 0.000001447 18 6 -0.000001148 -0.000000508 -0.000010366 19 6 0.000010300 -0.000009398 0.000021397 20 6 0.000006353 -0.000000149 0.000001622 21 6 -0.000001481 -0.000002871 0.000006515 22 6 -0.000001889 0.000007179 -0.000002313 23 6 -0.000000249 -0.000002405 -0.000009410 24 6 -0.000003414 -0.000001921 -0.000009195 25 6 0.000007967 0.000001211 0.000000409 26 6 0.000009427 -0.000002675 0.000006610 27 6 0.000003131 -0.000001400 -0.000002197 28 6 -0.000015411 0.000002885 0.000009578 29 6 0.000010658 0.000000979 -0.000000614 30 6 -0.000002722 0.000005250 -0.000004089 31 6 -0.000008433 0.000003851 0.000005951 32 1 0.000001306 -0.000003724 -0.000002873 33 1 -0.000000343 -0.000000140 -0.000000839 34 1 -0.000003479 0.000003355 -0.000002253 35 1 -0.000001013 0.000003912 -0.000001221 36 1 -0.000002078 -0.000000990 0.000003093 37 1 -0.000000355 -0.000001639 0.000000524 38 1 -0.000002443 -0.000002773 -0.000000020 39 1 -0.000002978 -0.000003493 -0.000002839 40 1 -0.000002692 -0.000004131 -0.000001397 41 1 -0.000002434 -0.000000281 -0.000002830 42 1 -0.000002084 0.000000684 -0.000000388 43 1 -0.000000424 0.000001180 -0.000000487 44 1 0.000000387 0.000003544 0.000000318 45 1 0.000003113 0.000004275 0.000001170 46 1 -0.000007219 0.000005235 -0.000000136 47 1 -0.000003280 0.000002477 0.000002895 48 1 -0.000002281 0.000004121 -0.000004344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021397 RMS 0.000005631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015052 RMS 0.000003436 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= 7.95D-09 DEPred=-8.70D-11 R=-9.14D+01 Trust test=-9.14D+01 RLast= 6.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00017 0.00137 0.00238 0.00355 Eigenvalues --- 0.00577 0.00705 0.00851 0.00945 0.01177 Eigenvalues --- 0.01305 0.01678 0.01747 0.01827 0.01936 Eigenvalues --- 0.01970 0.02057 0.02096 0.02150 0.02158 Eigenvalues --- 0.02167 0.02192 0.02218 0.02231 0.02277 Eigenvalues --- 0.02305 0.02355 0.02412 0.02495 0.02621 Eigenvalues --- 0.02708 0.02953 0.03158 0.03587 0.03864 Eigenvalues --- 0.04418 0.04720 0.04955 0.05188 0.05374 Eigenvalues --- 0.05535 0.05578 0.05867 0.06312 0.06507 Eigenvalues --- 0.07080 0.07512 0.07851 0.08492 0.10918 Eigenvalues --- 0.12361 0.12479 0.13294 0.14361 0.14478 Eigenvalues --- 0.14935 0.15287 0.15601 0.15742 0.15786 Eigenvalues --- 0.15900 0.15952 0.16034 0.16166 0.16998 Eigenvalues --- 0.17248 0.17769 0.18229 0.20162 0.20445 Eigenvalues --- 0.21567 0.21720 0.21914 0.22279 0.22511 Eigenvalues --- 0.22781 0.23146 0.23316 0.24099 0.24264 Eigenvalues --- 0.24845 0.25227 0.25531 0.26400 0.26791 Eigenvalues --- 0.27722 0.28194 0.28898 0.29733 0.29997 Eigenvalues --- 0.31253 0.31978 0.32629 0.33743 0.34330 Eigenvalues --- 0.34448 0.34572 0.34720 0.34865 0.35165 Eigenvalues --- 0.35299 0.35422 0.35505 0.35517 0.35609 Eigenvalues --- 0.35618 0.35802 0.36012 0.36221 0.36631 Eigenvalues --- 0.36877 0.37258 0.38424 0.39345 0.40689 Eigenvalues --- 0.41967 0.42754 0.43272 0.43536 0.44764 Eigenvalues --- 0.45093 0.46054 0.46426 0.47038 0.47551 Eigenvalues --- 0.48082 0.48499 0.49189 0.49514 0.50821 Eigenvalues --- 0.50951 0.52881 0.53541 0.54497 0.58934 Eigenvalues --- 0.62727 0.65547 1.27162 Eigenvalue 1 is 4.39D-06 Eigenvector: D75 D73 D76 D74 D18 1 0.36038 0.34916 0.34367 0.33246 -0.26597 D19 D17 D15 D16 D7 1 -0.25675 -0.21638 -0.17985 -0.17063 0.13713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 114 113 112 111 110 RFO step: Lambda=-5.40742956D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00223 -0.20197 0.00918 0.01621 1.17435 Iteration 1 RMS(Cart)= 0.00014776 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 3.27561 0.00000 -0.00002 0.00000 -0.00001 3.27560 R2 3.24670 -0.00001 -0.00002 0.00000 -0.00002 3.24668 R3 2.56004 0.00000 -0.00001 0.00000 -0.00001 2.56004 R4 2.54115 0.00001 0.00003 0.00000 0.00003 2.54118 R5 2.65382 -0.00001 -0.00002 0.00000 -0.00002 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 -0.00001 2.55554 R8 2.54031 0.00000 -0.00001 0.00000 -0.00001 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 -0.00001 0.00000 -0.00001 2.49451 R11 2.56897 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49706 0.00001 0.00002 0.00000 0.00002 2.49708 R13 2.46213 -0.00002 -0.00003 0.00000 -0.00003 2.46211 R14 2.60714 0.00000 0.00000 0.00001 0.00001 2.60715 R15 2.19177 -0.00001 -0.00001 0.00000 -0.00001 2.19176 R16 2.04246 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06053 0.00000 0.00001 0.00000 0.00001 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95528 0.00000 -0.00001 -0.00001 -0.00002 2.95526 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90172 -0.00001 -0.00001 0.00000 -0.00002 2.90170 R24 2.84682 0.00000 -0.00001 0.00000 0.00000 2.84681 R25 2.06383 0.00000 0.00001 0.00000 0.00001 2.06383 R26 2.06364 -0.00001 -0.00002 0.00000 -0.00002 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06409 0.00001 0.00001 0.00000 0.00001 2.06411 R29 2.58132 0.00001 0.00002 0.00000 0.00002 2.58134 R30 2.04047 0.00000 0.00001 0.00000 0.00001 2.04047 R31 2.78674 0.00001 0.00002 0.00000 0.00002 2.78676 R32 2.71263 0.00001 0.00003 0.00000 0.00003 2.71266 R33 2.64603 0.00000 0.00001 0.00000 0.00001 2.64603 R34 2.64528 0.00000 0.00001 0.00000 0.00001 2.64529 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64496 0.00001 0.00001 0.00000 0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64392 0.00001 0.00001 0.00000 0.00001 2.64394 R40 2.61941 0.00000 -0.00001 0.00000 -0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00000 0.00001 0.00000 0.00001 2.63378 R44 2.63590 0.00001 0.00003 0.00000 0.00002 2.63592 R45 2.61789 0.00000 -0.00001 0.00000 -0.00001 2.61788 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61722 -0.00001 -0.00001 0.00000 -0.00002 2.61720 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61592 0.00001 0.00002 0.00000 0.00002 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86095 -0.00001 -0.00002 -0.00001 -0.00003 1.86092 A3 1.91278 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11266 0.00000 0.00001 -0.00001 0.00001 2.11267 A5 2.25585 -0.00001 -0.00003 0.00000 -0.00002 2.25583 A6 1.78830 0.00000 -0.00001 0.00000 -0.00001 1.78829 A7 1.78571 -0.00001 -0.00002 0.00000 -0.00002 1.78569 A8 1.95776 -0.00001 -0.00002 0.00000 -0.00002 1.95775 A9 2.00902 0.00001 0.00002 0.00000 0.00002 2.00904 A10 2.12274 0.00000 -0.00001 -0.00001 -0.00001 2.12273 A11 2.15141 0.00000 -0.00001 0.00000 -0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14437 0.00000 -0.00001 0.00000 -0.00001 2.14436 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95450 0.00000 0.00001 0.00000 0.00000 1.95450 A16 1.90093 0.00000 -0.00002 0.00001 -0.00001 1.90092 A17 1.86005 0.00000 -0.00002 0.00000 -0.00002 1.86003 A18 1.93122 0.00000 0.00000 0.00001 0.00001 1.93123 A19 1.91783 0.00000 0.00004 -0.00001 0.00003 1.91786 A20 1.89718 0.00000 -0.00001 -0.00001 -0.00001 1.89717 A21 1.91365 0.00000 0.00001 -0.00001 0.00000 1.91366 A22 1.92945 0.00000 -0.00001 0.00000 -0.00001 1.92944 A23 1.86955 0.00000 -0.00003 -0.00001 -0.00003 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00001 1.91510 A25 1.90805 0.00000 -0.00001 0.00001 0.00000 1.90805 A26 1.92746 0.00000 0.00003 0.00000 0.00004 1.92750 A27 1.94403 0.00000 -0.00001 0.00000 -0.00001 1.94403 A28 1.92665 0.00000 0.00001 0.00000 0.00001 1.92666 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88489 A30 1.91485 0.00000 0.00002 0.00000 0.00001 1.91486 A31 1.90231 0.00000 -0.00001 0.00000 -0.00001 1.90230 A32 1.88990 0.00000 0.00001 0.00000 0.00001 1.88991 A33 1.92273 0.00000 -0.00001 0.00000 -0.00001 1.92272 A34 1.92546 0.00000 -0.00002 0.00000 -0.00002 1.92544 A35 1.92874 0.00000 0.00000 -0.00001 -0.00001 1.92873 A36 1.89872 0.00000 0.00001 0.00000 0.00001 1.89873 A37 1.89657 0.00000 0.00001 0.00000 0.00002 1.89659 A38 1.89088 0.00000 0.00001 0.00000 0.00001 1.89089 A39 1.98472 0.00001 0.00002 0.00000 0.00002 1.98474 A40 2.14620 -0.00001 -0.00002 0.00000 -0.00002 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92597 -0.00001 -0.00001 0.00000 -0.00001 1.92596 A43 2.10982 0.00000 0.00002 -0.00001 0.00000 2.10982 A44 2.24718 0.00000 0.00000 0.00001 0.00000 2.24719 A45 1.99293 0.00000 0.00001 -0.00001 0.00001 1.99294 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00001 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09044 A50 2.07935 0.00000 0.00001 -0.00001 0.00000 2.07935 A51 2.10634 0.00000 -0.00001 0.00000 -0.00001 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00001 2.10023 A53 2.07648 0.00000 0.00001 -0.00001 0.00000 2.07648 A54 2.08798 0.00000 0.00001 0.00000 0.00001 2.08799 A55 2.09933 0.00000 -0.00002 0.00000 -0.00002 2.09931 A56 2.09583 0.00000 0.00001 0.00000 0.00001 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09186 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 -0.00001 2.09835 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09558 0.00000 0.00001 0.00000 0.00001 2.09559 A62 2.09962 0.00000 -0.00001 0.00000 -0.00001 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A64 2.08521 0.00000 -0.00001 0.00000 0.00000 2.08521 A65 2.09166 0.00000 0.00000 -0.00001 0.00000 2.09165 A66 2.09919 -0.00001 -0.00002 0.00000 -0.00002 2.09917 A67 2.13976 0.00001 0.00003 0.00000 0.00003 2.13979 A68 2.04382 0.00000 -0.00001 0.00000 -0.00001 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08876 0.00000 0.00001 0.00000 0.00001 2.08878 A71 2.10136 0.00000 -0.00001 0.00000 -0.00002 2.10135 A72 2.06902 0.00000 0.00000 0.00000 -0.00001 2.06901 A73 2.07602 0.00000 -0.00001 0.00000 -0.00001 2.07601 A74 2.13814 0.00000 0.00002 0.00000 0.00002 2.13816 A75 2.06209 0.00000 -0.00001 0.00000 -0.00001 2.06208 A76 2.10238 0.00000 0.00002 0.00000 0.00001 2.10239 A77 2.11871 0.00000 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0.00000 0.00002 -1.76472 D66 1.36140 0.00000 0.00000 -0.00001 -0.00001 1.36139 D67 0.30957 0.00000 0.00002 0.00000 0.00002 0.30959 D68 -2.84749 0.00000 0.00000 0.00000 -0.00001 -2.84749 D69 -0.01473 0.00000 0.00007 0.00001 0.00008 -0.01465 D70 3.13760 0.00000 0.00009 0.00000 0.00009 3.13769 D71 3.10442 0.00000 -0.00007 0.00000 -0.00006 3.10436 D72 -0.02644 0.00000 -0.00005 -0.00001 -0.00006 -0.02649 D73 2.83217 0.00000 -0.00010 0.00015 0.00006 2.83222 D74 -0.30719 0.00000 -0.00017 0.00015 -0.00002 -0.30721 D75 -0.32065 0.00000 -0.00012 0.00016 0.00005 -0.32060 D76 2.82318 0.00000 -0.00019 0.00016 -0.00003 2.82315 D77 3.13245 0.00000 0.00000 0.00000 0.00001 3.13245 D78 -0.02778 0.00000 0.00002 0.00001 0.00002 -0.02776 D79 -0.01137 0.00000 0.00008 0.00001 0.00008 -0.01128 D80 3.11159 0.00000 0.00009 0.00001 0.00010 3.11169 D81 -3.13615 0.00000 0.00006 0.00001 0.00006 -3.13609 D82 -0.00088 0.00000 -0.00004 -0.00001 -0.00005 -0.00093 D83 0.00764 0.00000 -0.00002 0.00000 -0.00002 0.00762 D84 -3.14028 0.00000 -0.00012 -0.00002 -0.00013 -3.14041 D85 0.00734 0.00000 -0.00007 -0.00001 -0.00007 0.00727 D86 3.13916 0.00000 0.00003 0.00000 0.00003 3.13919 D87 -3.11586 0.00000 -0.00008 -0.00001 -0.00009 -3.11595 D88 0.01596 0.00000 0.00001 0.00000 0.00001 0.01597 D89 3.13810 0.00000 -0.00001 0.00001 -0.00001 3.13809 D90 0.00049 0.00000 -0.00001 0.00000 0.00000 0.00049 D91 0.00626 0.00000 -0.00010 -0.00001 -0.00011 0.00615 D92 -3.13135 0.00000 -0.00010 -0.00001 -0.00011 -3.13145 D93 3.14142 0.00000 0.00007 0.00000 0.00007 3.14149 D94 0.00292 0.00000 0.00009 0.00000 0.00009 0.00301 D95 -0.00416 0.00000 0.00006 0.00000 0.00007 -0.00409 D96 3.14053 0.00000 0.00008 0.00000 0.00008 3.14061 D97 0.00004 0.00000 -0.00005 -0.00001 -0.00006 -0.00002 D98 -3.13521 0.00000 0.00005 0.00001 0.00006 -3.13515 D99 3.13853 0.00000 -0.00007 0.00000 -0.00007 3.13846 D100 0.00328 0.00000 0.00003 0.00001 0.00004 0.00332 D101 -3.10956 0.00000 0.00001 0.00000 0.00001 -3.10955 D102 0.02701 0.00000 0.00003 0.00001 0.00004 0.02705 D103 0.00167 0.00000 0.00004 0.00000 0.00004 0.00171 D104 3.13824 0.00000 0.00007 0.00000 0.00007 3.13831 D105 -0.02224 0.00000 -0.00006 0.00000 -0.00006 -0.02230 D106 3.10861 0.00000 -0.00004 0.00000 -0.00004 3.10857 D107 -3.13271 0.00000 -0.00009 0.00001 -0.00009 -3.13279 D108 -0.00186 0.00000 -0.00007 0.00000 -0.00007 -0.00193 D109 3.13920 0.00000 0.00005 0.00000 0.00004 3.13925 D110 -0.00041 0.00000 0.00003 0.00000 0.00003 -0.00037 D111 0.00267 0.00000 0.00002 0.00000 0.00001 0.00268 D112 -3.13694 0.00000 0.00001 0.00000 0.00000 -3.13694 D113 -3.14038 0.00000 -0.00009 0.00000 -0.00009 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 -0.00001 0.00053 D115 -0.00078 0.00000 -0.00008 0.00000 -0.00008 -0.00086 D116 3.14014 0.00000 0.00001 0.00000 0.00000 3.14014 D117 0.00062 0.00000 0.00005 0.00000 0.00005 0.00067 D118 3.14108 0.00000 0.00009 0.00000 0.00008 3.14117 D119 -3.14028 0.00000 -0.00004 0.00000 -0.00003 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13175 0.00000 0.00005 -0.00001 0.00004 3.13179 D122 0.00072 0.00000 0.00003 0.00000 0.00002 0.00074 D123 -0.00873 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13976 0.00000 -0.00001 0.00000 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000508 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-7.902708D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992884 7.927277 6.676646 2 9 0 -2.008233 10.811985 2.835745 3 9 0 2.410642 9.471114 -0.001251 4 8 0 1.072937 8.393619 4.469805 5 7 0 1.117559 11.168663 5.085067 6 7 0 2.150385 10.905454 5.917408 7 7 0 2.702193 12.547772 4.464183 8 7 0 -0.511202 7.358246 6.486008 9 7 0 3.789664 4.282763 11.979295 10 6 0 3.071530 11.756984 5.506453 11 6 0 1.466786 12.143066 4.227376 12 6 0 -0.105022 10.395955 5.144836 13 6 0 -0.064690 9.168982 4.192750 14 6 0 -1.365160 8.319035 4.371669 15 6 0 -1.373300 7.103757 3.433142 16 6 0 -1.499147 7.859001 5.799906 17 6 0 -2.209184 7.235642 8.040176 18 6 0 -0.890799 7.007308 7.765134 19 6 0 2.997939 4.745131 11.268946 20 6 0 0.109882 6.429507 8.681375 21 6 0 -0.108377 6.398883 10.064142 22 6 0 0.832821 5.844208 10.916416 23 6 0 2.017697 5.317014 10.389930 24 6 0 2.251637 5.349977 9.010909 25 6 0 1.301003 5.903479 8.167532 26 6 0 0.061681 9.652646 2.750723 27 6 0 1.187170 9.326258 1.996241 28 6 0 1.312085 9.800806 0.700740 29 6 0 0.351370 10.601274 0.105425 30 6 0 -0.777133 10.933087 0.846761 31 6 0 -0.900406 10.457869 2.141075 32 1 0 4.041848 11.813958 5.979110 33 1 0 0.799047 12.522092 3.467176 34 1 0 0.906241 7.948060 5.319926 35 1 0 -2.219979 8.956373 4.135360 36 1 0 -2.757667 7.021967 8.945393 37 1 0 -1.011692 6.825889 10.485605 38 1 0 0.658163 5.825953 11.985962 39 1 0 3.170576 4.941771 8.606022 40 1 0 1.476012 5.925369 7.098415 41 1 0 1.960832 8.706581 2.429116 42 1 0 0.483691 10.955094 -0.909731 43 1 0 -1.560753 11.556235 0.432802 44 1 0 -0.945951 11.045375 4.899800 45 1 0 -0.211122 10.061096 6.177029 46 1 0 -0.493708 6.482431 3.614189 47 1 0 -2.269544 6.501869 3.599668 48 1 0 -1.364801 7.426129 2.389554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903427 0.000000 3 F 8.727877 5.419681 0.000000 4 O 4.649572 4.244085 4.789655 0.000000 5 N 5.471329 3.867460 5.515829 2.842782 0.000000 6 N 5.991594 5.176822 6.095539 3.092858 1.352331 7 N 7.660148 5.277583 5.430555 4.462230 2.190549 8 N 2.553210 5.243456 7.421989 2.765243 4.374331 9 N 9.348985 12.643214 13.128373 8.981769 10.103768 10 C 7.267264 5.816330 5.999731 4.047375 2.083672 11 C 6.607606 3.972930 5.090331 3.777862 1.344268 12 C 4.096408 3.021125 5.802250 2.419216 1.447533 13 C 4.035579 2.884143 4.879364 1.404330 2.488506 14 C 2.848839 2.997900 5.891213 2.441210 3.846194 15 C 3.717736 3.809328 5.631842 2.953386 5.045463 16 C 1.733374 4.214918 7.179052 2.944588 4.279253 17 C 1.718068 6.317967 9.539637 4.986058 5.938732 18 C 2.539667 6.326381 8.791279 4.078885 5.341641 19 C 8.191778 11.532014 12.235079 7.952698 9.112516 20 C 3.986152 7.606833 9.483294 4.745791 6.033940 21 C 4.704413 8.679553 10.821099 6.055665 7.003206 22 C 6.078720 9.901901 11.612038 6.936566 7.901615 23 C 6.760759 10.171948 11.197660 6.738393 7.949441 24 C 6.292556 9.279692 9.911008 5.592380 7.110237 25 C 4.975537 7.966959 8.982669 4.463855 6.103884 26 C 5.264992 2.373993 3.622696 2.358608 2.976970 27 C 6.429323 3.622534 2.346879 2.646013 3.597242 28 C 7.599627 4.074954 1.344736 4.030288 4.596868 29 C 7.843165 3.614799 2.351434 4.943907 5.070090 30 C 6.923294 2.342292 3.608102 4.795634 4.648504 31 C 5.599443 1.354713 4.065253 3.684860 3.639299 32 H 8.067236 6.891167 6.626800 4.774009 3.125250 33 H 6.766961 3.347237 4.892412 4.257297 2.133259 34 H 4.128474 4.781986 5.735664 0.974175 3.236062 35 H 2.848606 2.275331 6.230502 3.357355 4.115255 36 H 2.454002 7.228671 10.618483 6.048623 6.864006 37 H 4.432420 8.683456 11.343886 6.556928 7.249773 38 H 6.777503 10.756238 12.651153 7.953462 8.739447 39 H 7.115053 9.724998 9.755901 5.781318 7.442189 40 H 4.914932 7.361341 7.990688 3.628266 5.627982 41 H 6.571768 4.511270 2.587185 2.247380 3.718472 42 H 8.877352 4.500973 2.596280 5.987301 6.031999 43 H 7.362467 2.555050 4.506452 5.765055 5.382112 44 H 4.131544 2.333075 6.145349 3.360449 2.075475 45 H 3.541327 3.867509 6.737423 2.709963 2.045599 46 H 4.208575 4.652398 5.517145 2.615166 5.169181 47 H 3.467392 4.385084 6.609627 3.938023 5.954648 48 H 4.613129 3.475214 4.914457 3.347543 5.237791 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471022 6.429997 0.000000 9 N 9.126540 11.223630 7.624450 0.000000 10 C 1.320036 1.359442 5.757117 9.913495 0.000000 11 C 2.203452 1.321399 5.648748 11.281505 2.088133 12 C 2.437892 3.601952 3.345355 9.962405 3.474715 13 C 3.300960 4.375561 2.955871 9.968022 4.273107 14 C 4.630111 5.868060 2.474427 10.036915 5.726381 15 C 5.748116 6.878226 3.182447 10.375497 6.760744 16 C 4.755394 6.435836 1.302892 8.885148 6.014273 17 C 6.081078 8.070197 2.305127 7.760304 7.399204 18 C 5.278109 7.382588 1.379642 6.862145 6.584916 19 C 8.204077 10.357290 6.482201 1.159831 9.076223 20 C 5.642453 7.870067 2.463318 5.387539 6.872664 21 C 6.527372 8.778820 3.726350 4.831200 7.719688 22 C 7.234796 9.490186 4.871060 3.508667 8.321084 23 C 7.159031 9.373733 5.079623 2.595308 8.150591 24 C 6.359507 8.525489 4.247535 3.509385 7.348686 25 C 5.550160 7.734647 2.868442 4.832151 6.669306 26 C 3.995011 4.276681 4.420953 11.309290 4.591457 27 C 4.335574 4.331765 5.188020 11.483517 4.666994 28 C 5.397835 4.862275 6.539098 12.798163 5.478791 29 C 6.091645 5.321090 7.209237 13.882875 6.156788 30 C 5.855133 5.272443 6.682163 13.748299 6.099487 31 C 4.875279 4.768987 5.351409 12.526741 5.365607 32 H 2.099242 2.151316 6.390664 9.632482 1.080818 33 H 3.231605 2.148638 6.123349 12.218285 3.147732 34 H 3.263596 5.011495 1.927894 8.129927 4.385336 35 H 5.106338 6.101970 3.316545 10.930953 6.141936 36 H 6.952636 8.968045 3.347874 7.718506 8.259917 37 H 6.892751 9.098924 4.065793 5.634857 8.110509 38 H 8.053286 10.292622 5.827935 3.491099 9.109638 39 H 6.620797 8.673261 4.887669 3.492353 7.487608 40 H 5.162442 7.231799 2.525312 5.645717 6.252020 41 H 4.127851 4.409746 4.938354 10.682729 4.473098 42 H 7.027814 6.028045 8.283966 14.885444 6.964722 43 H 6.654094 5.950452 7.440831 14.657825 6.873156 44 H 3.262269 3.969372 4.037324 10.875579 4.124872 45 H 2.521321 4.195808 2.736954 9.113819 3.755198 46 H 5.644394 6.908301 3.002449 9.651984 6.641723 47 H 6.655768 7.875182 3.486560 10.576226 7.731696 48 H 6.075195 6.861177 4.184994 11.331919 6.939193 11 12 13 14 15 11 C 0.000000 12 C 2.522838 0.000000 13 C 3.345413 1.553563 0.000000 14 C 4.760667 2.549379 1.563856 0.000000 15 C 5.838795 3.921351 2.560199 1.535513 0.000000 16 C 5.442685 2.967969 2.521243 1.506468 2.487530 17 C 7.220319 4.774733 4.810337 3.917150 4.684107 18 C 6.667079 4.355036 4.256432 3.668957 4.359847 19 C 10.327515 8.891845 8.889471 8.909649 9.277428 20 C 7.370485 5.318459 5.261459 4.931494 5.495307 21 C 8.339341 6.338467 6.492195 6.137649 6.787271 22 C 9.209820 7.410067 7.554292 7.334140 7.902710 23 C 9.212793 7.603459 7.588085 7.528301 7.942809 24 C 8.345312 6.779547 6.569994 6.589315 6.879491 25 C 7.381380 5.594278 5.322361 5.229906 5.568395 26 C 3.218232 2.512385 1.526219 2.538082 3.003615 27 C 3.604241 3.567585 2.533089 3.629262 3.682418 28 C 4.236422 4.702381 3.806422 4.779017 4.685231 29 C 4.540017 5.064199 4.350953 5.133802 5.126481 30 C 4.234121 4.383342 3.849062 4.427642 4.659243 31 C 3.577169 3.107901 2.563010 3.125085 3.625346 32 H 3.131745 4.461309 5.201022 6.635819 7.615234 33 H 1.080481 2.855231 3.537774 4.813272 5.837689 34 H 4.371036 2.654336 1.924548 2.489192 3.077193 35 H 4.873983 2.750360 2.166510 1.092134 2.154568 36 H 8.144406 5.732762 5.869363 4.953829 5.684020 37 H 8.577917 6.487776 6.781366 6.303542 7.067193 38 H 10.037701 8.262468 8.510729 8.263580 8.883151 39 H 8.598493 7.242754 6.914711 7.064599 7.216626 40 H 6.848555 5.128575 4.619272 4.608366 4.789719 41 H 3.909891 3.807476 2.725245 3.871166 3.833217 42 H 5.363545 6.108764 5.433805 6.185486 6.094404 43 H 4.889698 5.066425 4.698339 5.102195 5.372312 44 H 2.734662 1.090390 2.190295 2.808485 4.227300 45 H 3.309248 1.090326 2.180521 2.761505 4.198265 46 H 6.021820 4.220145 2.781429 2.169405 1.092020 47 H 6.795387 4.715570 3.510929 2.171632 1.092361 48 H 5.800428 4.242463 2.824773 2.173950 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226564 1.365988 0.000000 19 C 7.735009 6.613753 5.702318 0.000000 20 C 3.596567 2.537529 1.474691 4.227709 0.000000 21 C 4.716980 3.034797 2.503559 3.719629 1.400221 22 C 5.972951 4.411648 3.775480 2.453566 2.420873 23 C 6.316503 5.202788 4.266849 1.435477 2.792232 24 C 5.538423 4.939330 3.764785 2.453881 2.420970 25 C 4.155787 3.756633 2.486838 3.720232 1.399825 26 C 3.866635 6.243161 5.748856 10.259894 6.750080 27 C 4.882316 7.241205 6.555578 10.499936 7.364966 28 C 6.138007 8.535029 7.909614 11.835916 8.746513 29 C 6.585711 8.991340 8.551650 12.881108 9.539857 30 C 5.874091 8.213835 7.955409 12.695034 9.080209 31 C 4.527653 6.847995 6.598219 11.452095 7.747509 32 H 6.810024 8.017754 7.115109 8.890468 7.194089 33 H 5.698047 7.609753 7.193112 11.233159 8.048752 34 H 2.454426 4.196805 3.177012 7.072820 3.773530 35 H 2.120032 4.267155 4.329067 9.790263 5.699083 36 H 3.489783 1.079773 2.208715 6.611344 2.939991 37 H 4.822936 2.753545 2.729193 4.584792 2.161086 38 H 6.859633 5.077217 4.648686 2.675227 3.403702 39 H 6.179874 5.875700 4.633391 2.675749 3.403952 40 H 3.778443 4.022984 2.686429 4.593751 2.150867 41 H 4.904292 7.143997 6.284299 9.742241 6.906651 42 H 7.650926 10.059162 9.629513 13.899829 10.611785 43 H 6.517602 8.772692 8.654748 13.586567 9.854609 44 H 3.356962 5.096252 4.951683 9.788430 6.059813 45 H 2.578847 3.930236 3.508512 8.030266 4.423034 46 H 2.771861 4.806198 4.202798 8.590989 5.103282 47 H 2.697474 4.501130 4.416730 9.468385 5.611652 48 H 3.440338 5.716537 5.412665 10.250114 6.538727 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399662 0.000000 24 C 2.789116 2.426574 1.399112 0.000000 25 C 2.414312 2.789099 2.407622 1.386129 0.000000 26 C 8.006372 9.043086 8.998955 7.905618 6.703283 27 C 8.679803 9.582263 9.339048 8.133232 7.057847 28 C 10.063006 10.965601 10.699658 9.473729 8.422723 29 C 10.818849 11.821125 11.682084 10.511650 9.379161 30 C 10.293995 11.396780 11.420307 10.343977 9.121913 31 C 8.937430 10.064619 10.148267 9.122530 7.868091 32 H 7.952037 8.385271 8.109427 7.360687 6.872787 33 H 9.046384 10.004322 10.065922 9.180535 8.133348 34 H 5.092836 5.979321 5.819164 4.709934 3.527748 35 H 6.793384 8.061505 8.385849 7.534747 6.162458 36 H 2.942545 4.261883 5.272348 5.281379 4.281225 37 H 1.084410 2.133430 3.385713 3.873288 3.401891 38 H 2.146911 1.083866 2.157468 3.408321 3.872939 39 H 3.873089 3.408433 2.156911 1.083981 2.147664 40 H 3.395591 3.872650 3.390810 2.142499 1.083568 41 H 8.240189 9.027727 8.652569 7.394008 6.420450 42 H 11.896869 12.888010 12.720985 11.530918 10.420342 43 H 11.021360 12.176313 12.283223 11.253261 9.998467 44 H 6.997274 8.149591 8.469879 7.717730 6.493534 45 H 5.341536 6.429133 6.724766 6.024176 4.851228 46 H 6.461992 7.449129 7.319563 6.159866 4.928397 47 H 6.816940 7.974458 8.117387 7.144890 5.828572 48 H 7.844306 8.946474 8.938438 7.825048 6.542936 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385324 0.000000 29 C 2.825140 2.428871 1.384964 0.000000 30 C 2.442991 2.785981 2.380802 1.390395 0.000000 31 C 1.394871 2.378969 2.720554 2.394030 1.384296 32 H 5.561968 5.495552 6.274199 7.042046 7.095035 33 H 3.048071 3.539442 3.914304 3.897606 3.446137 34 H 3.196827 3.609049 4.993422 5.876943 5.635010 35 H 2.758259 4.039964 4.998516 5.055483 4.099278 36 H 7.296790 8.316382 9.605162 10.031081 9.209083 37 H 8.304884 9.118999 10.487786 11.129223 10.480048 38 H 10.014440 10.598420 11.982625 12.808005 12.337937 39 H 8.132779 8.175991 9.463492 10.594246 10.568179 40 H 5.898758 6.138538 7.481719 8.487097 8.320882 41 H 2.145983 1.081635 2.146039 3.402906 3.867509 42 H 3.908118 3.404800 2.147612 1.083162 2.162274 43 H 3.410088 3.868879 3.377355 2.162254 1.083391 44 H 2.752008 3.992020 4.927452 4.986612 4.058107 45 H 3.461334 4.469250 5.690137 6.121484 5.430699 46 H 3.332311 3.678377 4.770816 5.476354 5.248555 47 H 4.010326 4.743102 5.666995 5.990329 5.426000 48 H 2.668834 3.205892 3.956881 4.271303 3.876121 31 32 33 34 35 31 C 0.000000 32 H 6.402762 0.000000 33 H 2.984578 4.162574 0.000000 34 H 4.434886 5.021128 4.936187 0.000000 35 H 2.823639 7.125705 4.719676 3.491868 0.000000 36 H 7.845609 8.831502 8.538879 5.236973 5.212241 37 H 9.101365 8.409970 9.218669 5.623342 6.806212 38 H 10.991159 9.131692 10.836413 7.000065 8.928336 39 H 9.423151 7.408558 9.460082 4.996340 8.072294 40 H 7.125036 6.520110 7.560485 2.752987 5.623791 41 H 3.366996 5.156440 4.121339 3.169275 4.522482 42 H 3.386795 7.800914 4.659641 6.930327 6.062810 43 H 2.135571 7.887781 3.963453 6.556598 4.571958 44 H 2.820957 5.160791 2.697800 3.633247 2.563483 45 H 4.113571 4.604286 3.797400 2.539301 3.069907 46 H 4.259058 7.388457 6.178215 2.649050 3.061375 47 H 4.433054 8.585668 6.758468 3.890548 2.512770 48 H 3.077150 7.833889 5.640244 3.743946 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336477 0.000000 38 H 4.726881 2.457511 0.000000 39 H 6.291777 4.957227 4.303254 0.000000 40 H 4.747409 4.297984 4.956499 2.472224 0.000000 41 H 8.219734 8.790900 10.066195 7.334265 5.456422 42 H 11.095016 12.212297 13.879389 11.572768 9.508588 43 H 9.718868 11.123690 13.085688 11.529880 9.238993 44 H 5.986398 7.000686 8.945907 8.242322 6.075712 45 H 4.835808 5.447137 7.241257 6.598741 4.560659 46 H 5.817073 6.899465 8.476104 6.381144 4.041032 47 H 5.393101 7.007375 8.908325 7.555951 5.157787 48 H 6.714346 8.125947 9.937001 8.086171 5.700515 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518635 0.000000 44 H 4.474777 5.983534 4.537954 0.000000 45 H 4.538607 7.176641 6.087125 1.772031 0.000000 46 H 3.517955 6.436294 6.083034 4.762119 4.410765 47 H 4.911927 6.909863 6.006500 4.907717 4.852627 48 H 3.563841 5.172601 4.574391 4.424445 4.755943 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774571 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319484 0.0729775 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4920873035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4496315339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000002 0.000004 -0.000006 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3663 3593. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001401 0.000002942 0.000000520 2 9 0.000000249 0.000001227 0.000001667 3 9 -0.000002485 -0.000000029 -0.000000344 4 8 -0.000002025 -0.000001728 0.000001518 5 7 0.000001557 -0.000000327 -0.000001330 6 7 0.000002971 -0.000002811 -0.000002759 7 7 0.000001368 -0.000004415 -0.000003038 8 7 -0.000001098 0.000000736 0.000001789 9 7 -0.000001697 -0.000001981 -0.000002730 10 6 0.000001453 0.000000556 0.000003265 11 6 0.000001788 0.000002150 0.000002727 12 6 -0.000001016 -0.000001078 0.000001731 13 6 0.000002491 0.000001674 -0.000000641 14 6 -0.000000614 0.000000451 0.000002159 15 6 -0.000001343 0.000002012 0.000000380 16 6 -0.000001177 0.000000836 0.000000437 17 6 -0.000000934 -0.000000244 0.000001098 18 6 0.000000504 0.000001322 -0.000001353 19 6 0.000002130 -0.000004259 -0.000000296 20 6 0.000000036 -0.000000971 0.000000432 21 6 0.000000917 -0.000000016 0.000000047 22 6 0.000000958 -0.000001865 -0.000001757 23 6 -0.000001347 -0.000000731 -0.000001783 24 6 -0.000000947 -0.000001266 -0.000000181 25 6 -0.000001039 -0.000001949 -0.000001214 26 6 0.000000164 0.000000726 0.000000737 27 6 0.000000027 -0.000000458 -0.000001320 28 6 -0.000000605 -0.000000570 0.000000964 29 6 -0.000000332 0.000000883 -0.000000725 30 6 0.000000219 0.000001532 0.000000434 31 6 -0.000000963 0.000002335 0.000001148 32 1 0.000002783 -0.000001917 -0.000001003 33 1 0.000001787 -0.000000561 0.000000326 34 1 0.000001581 0.000000371 -0.000000924 35 1 -0.000001463 0.000002195 0.000000880 36 1 0.000000872 0.000001205 0.000001201 37 1 0.000000650 0.000000495 0.000000216 38 1 0.000001068 -0.000000995 -0.000000369 39 1 -0.000000864 -0.000002238 -0.000001677 40 1 -0.000000978 -0.000000559 -0.000001119 41 1 -0.000001496 -0.000000019 -0.000000960 42 1 -0.000001290 0.000000865 0.000000525 43 1 -0.000000161 0.000002066 0.000000945 44 1 0.000001802 0.000000705 -0.000000525 45 1 0.000001577 0.000000775 0.000000519 46 1 -0.000002274 0.000000733 -0.000000074 47 1 -0.000002397 0.000001234 0.000000284 48 1 -0.000001807 0.000000959 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004415 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002777 RMS 0.000000597 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= -7.15D-09 DEPred=-7.90D-09 R= 9.05D-01 Trust test= 9.05D-01 RLast= 7.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00010 0.00030 0.00177 0.00245 0.00351 Eigenvalues --- 0.00696 0.00765 0.00832 0.00940 0.01137 Eigenvalues --- 0.01418 0.01675 0.01742 0.01863 0.01903 Eigenvalues --- 0.01991 0.02046 0.02072 0.02126 0.02155 Eigenvalues --- 0.02170 0.02196 0.02210 0.02229 0.02279 Eigenvalues --- 0.02326 0.02362 0.02389 0.02456 0.02637 Eigenvalues --- 0.02667 0.02859 0.03050 0.03896 0.04203 Eigenvalues --- 0.04415 0.04649 0.04748 0.05184 0.05423 Eigenvalues --- 0.05542 0.05616 0.05868 0.06277 0.06691 Eigenvalues --- 0.07447 0.07605 0.07932 0.08613 0.10767 Eigenvalues --- 0.12069 0.12560 0.13345 0.14068 0.14513 Eigenvalues --- 0.14973 0.15256 0.15443 0.15753 0.15884 Eigenvalues --- 0.15943 0.15966 0.16034 0.16143 0.17028 Eigenvalues --- 0.17111 0.17530 0.18156 0.19918 0.20201 Eigenvalues --- 0.21233 0.21652 0.22053 0.22451 0.22547 Eigenvalues --- 0.22927 0.23123 0.23370 0.24142 0.24299 Eigenvalues --- 0.24813 0.25103 0.25368 0.26027 0.26890 Eigenvalues --- 0.27402 0.28147 0.28751 0.29709 0.30105 Eigenvalues --- 0.30662 0.31563 0.32521 0.34200 0.34315 Eigenvalues --- 0.34402 0.34582 0.34675 0.34914 0.35190 Eigenvalues --- 0.35240 0.35374 0.35458 0.35546 0.35594 Eigenvalues --- 0.35628 0.35841 0.35959 0.36183 0.36408 Eigenvalues --- 0.36594 0.37589 0.38701 0.38891 0.40846 Eigenvalues --- 0.40863 0.42679 0.43541 0.43753 0.44982 Eigenvalues --- 0.45347 0.45983 0.46844 0.47098 0.47643 Eigenvalues --- 0.47981 0.48471 0.49267 0.49669 0.50184 Eigenvalues --- 0.50787 0.52888 0.53266 0.54345 0.58623 Eigenvalues --- 0.62715 0.64286 1.27731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 115 114 113 112 111 RFO step: Lambda=-2.32265541D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05601 0.00734 0.94040 -0.02863 0.02488 Iteration 1 RMS(Cart)= 0.00025416 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00006 0.00006 3.27566 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 0.00000 0.00000 -0.00001 -0.00001 2.56003 R4 2.54118 0.00000 0.00000 0.00004 0.00004 2.54122 R5 2.65380 0.00000 0.00000 0.00004 0.00004 2.65384 R6 1.84092 0.00000 0.00000 0.00001 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00002 0.00002 2.55555 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54029 R9 2.73544 0.00000 0.00000 -0.00002 -0.00002 2.73542 R10 2.49451 0.00000 0.00000 -0.00001 -0.00001 2.49450 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49708 0.00000 0.00000 0.00001 0.00000 2.49708 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93581 0.00000 0.00000 -0.00005 -0.00006 2.93575 R19 2.06054 0.00000 0.00000 0.00002 0.00002 2.06055 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00001 0.00002 0.00002 2.95528 R22 2.88414 0.00000 0.00000 -0.00003 -0.00003 2.88411 R23 2.90170 0.00000 0.00000 -0.00004 -0.00004 2.90166 R24 2.84681 0.00000 0.00000 0.00003 0.00002 2.84684 R25 2.06383 0.00000 0.00000 -0.00001 -0.00001 2.06383 R26 2.06362 0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 -0.00001 -0.00001 2.58133 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 -0.00002 -0.00002 2.78674 R32 2.71266 0.00000 0.00000 -0.00002 -0.00001 2.71264 R33 2.64603 0.00000 0.00000 -0.00003 -0.00003 2.64600 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61840 0.00000 0.00000 0.00003 0.00003 2.61844 R36 2.04924 0.00000 0.00000 0.00001 0.00001 2.04925 R37 2.64498 0.00000 0.00000 -0.00002 -0.00002 2.64495 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64393 R40 2.61940 0.00000 0.00000 -0.00001 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63378 0.00000 0.00000 0.00001 0.00001 2.63379 R44 2.63592 0.00000 0.00000 -0.00004 -0.00003 2.63589 R45 2.61788 0.00000 0.00000 0.00000 -0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00001 0.00001 2.61721 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 -0.00002 -0.00001 1.56326 A2 1.86092 0.00000 0.00001 -0.00002 -0.00002 1.86091 A3 1.91280 0.00000 0.00000 0.00001 0.00002 1.91281 A4 2.11267 0.00000 0.00001 0.00000 0.00001 2.11268 A5 2.25583 0.00000 0.00000 -0.00002 -0.00002 2.25581 A6 1.78829 0.00000 0.00000 -0.00005 -0.00005 1.78824 A7 1.78569 0.00000 0.00000 -0.00005 -0.00005 1.78564 A8 1.95775 0.00000 0.00000 0.00002 0.00002 1.95777 A9 2.00904 0.00000 0.00000 0.00006 0.00006 2.00909 A10 2.12273 0.00000 0.00001 -0.00002 -0.00002 2.12271 A11 2.15140 0.00000 0.00000 -0.00004 -0.00004 2.15136 A12 1.92895 0.00000 0.00000 0.00002 0.00002 1.92897 A13 2.14436 0.00000 0.00000 0.00004 0.00003 2.14440 A14 2.20985 0.00000 0.00000 -0.00006 -0.00005 2.20979 A15 1.95450 0.00000 0.00000 0.00006 0.00006 1.95457 A16 1.90092 0.00000 -0.00001 0.00002 0.00001 1.90093 A17 1.86003 0.00000 0.00001 -0.00006 -0.00006 1.85997 A18 1.93123 0.00000 -0.00002 0.00001 0.00000 1.93123 A19 1.91786 0.00000 0.00001 -0.00002 -0.00001 1.91785 A20 1.89717 0.00000 0.00001 -0.00002 -0.00001 1.89716 A21 1.91366 0.00000 0.00001 -0.00003 -0.00002 1.91364 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86952 0.00000 0.00001 -0.00004 -0.00003 1.86948 A24 1.91510 0.00000 -0.00001 0.00001 0.00000 1.91510 A25 1.90805 0.00000 -0.00001 0.00001 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00004 0.00004 1.92754 A27 1.94403 0.00000 0.00000 0.00001 0.00001 1.94404 A28 1.92666 0.00000 0.00000 0.00006 0.00006 1.92671 A29 1.88489 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91486 0.00000 0.00000 -0.00001 0.00000 1.91486 A31 1.90230 0.00000 0.00000 -0.00002 -0.00002 1.90228 A32 1.88991 0.00000 0.00000 -0.00004 -0.00004 1.88987 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92873 0.00000 0.00000 0.00000 0.00001 1.92874 A36 1.89873 0.00000 0.00000 0.00000 -0.00001 1.89872 A37 1.89659 0.00000 0.00000 -0.00001 -0.00001 1.89658 A38 1.89089 0.00000 0.00000 0.00001 0.00001 1.89089 A39 1.98474 0.00000 0.00000 -0.00002 -0.00002 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0.00727 0.00000 0.00001 0.00003 0.00004 0.00731 D86 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D87 -3.11595 0.00000 0.00001 0.00004 0.00006 -3.11589 D88 0.01597 0.00000 0.00000 0.00001 0.00001 0.01598 D89 3.13809 0.00000 0.00000 -0.00002 -0.00002 3.13808 D90 0.00049 0.00000 0.00000 -0.00004 -0.00004 0.00045 D91 0.00615 0.00000 0.00001 0.00002 0.00003 0.00618 D92 -3.13145 0.00000 0.00001 -0.00001 0.00001 -3.13145 D93 3.14149 0.00000 0.00000 -0.00002 -0.00002 3.14147 D94 0.00301 0.00000 0.00000 -0.00002 -0.00003 0.00298 D95 -0.00409 0.00000 -0.00001 0.00000 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 -0.00001 3.14060 D97 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 D98 -3.13515 0.00000 -0.00001 -0.00006 -0.00007 -3.13522 D99 3.13846 0.00000 0.00000 0.00004 0.00004 3.13850 D100 0.00332 0.00000 -0.00001 -0.00006 -0.00007 0.00326 D101 -3.10955 0.00000 0.00000 0.00015 0.00015 -3.10940 D102 0.02705 0.00000 0.00000 0.00014 0.00014 0.02719 D103 0.00171 0.00000 0.00000 -0.00001 -0.00001 0.00171 D104 3.13831 0.00000 0.00000 -0.00001 -0.00001 3.13830 D105 -0.02230 0.00000 0.00000 -0.00010 -0.00011 -0.02240 D106 3.10857 0.00000 0.00000 -0.00015 -0.00015 3.10841 D107 -3.13279 0.00000 -0.00001 0.00006 0.00005 -3.13275 D108 -0.00193 0.00000 0.00000 0.00001 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D112 -3.13694 0.00000 0.00000 0.00001 0.00001 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D114 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14032 0.00000 0.00000 0.00000 -0.00001 -3.14033 D120 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00017 D121 3.13179 0.00000 0.00001 -0.00005 -0.00005 3.13175 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00873 0.00000 0.00000 -0.00005 -0.00004 -0.00877 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001467 0.000006 NO RMS Displacement 0.000254 0.000004 NO Predicted change in Energy=-8.240174D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992839 7.927331 6.676691 2 9 0 -2.008222 10.812028 2.835664 3 9 0 2.410684 9.471245 -0.001317 4 8 0 1.073056 8.393745 4.469690 5 7 0 1.117480 11.168728 5.085014 6 7 0 2.150336 10.905440 5.917308 7 7 0 2.702010 12.548051 4.464297 8 7 0 -0.511188 7.358121 6.486054 9 7 0 3.789628 4.282692 11.979359 10 6 0 3.071383 11.757115 5.506448 11 6 0 1.466623 12.143288 4.227478 12 6 0 -0.105063 10.395971 5.144675 13 6 0 -0.064680 9.168990 4.192649 14 6 0 -1.365073 8.318924 4.371670 15 6 0 -1.373148 7.103596 3.433239 16 6 0 -1.499072 7.858977 5.799947 17 6 0 -2.209162 7.235653 8.040219 18 6 0 -0.890802 7.007216 7.765183 19 6 0 2.997927 4.745030 11.268964 20 6 0 0.109840 6.429380 8.681430 21 6 0 -0.108229 6.399159 10.064218 22 6 0 0.832979 5.844468 10.916496 23 6 0 2.017666 5.316910 10.389979 24 6 0 2.251403 5.349478 9.010916 25 6 0 1.300761 5.902948 8.167537 26 6 0 0.061637 9.652605 2.750617 27 6 0 1.187149 9.326251 1.996145 28 6 0 1.312100 9.800899 0.700687 29 6 0 0.351419 10.601436 0.105393 30 6 0 -0.777086 10.933202 0.846732 31 6 0 -0.900400 10.457885 2.141005 32 1 0 4.041720 11.814073 5.979068 33 1 0 0.798857 12.522435 3.467361 34 1 0 0.906440 7.948226 5.319848 35 1 0 -2.219951 8.956164 4.135331 36 1 0 -2.757583 7.022074 8.945496 37 1 0 -1.011390 6.826508 10.485685 38 1 0 0.658467 5.826529 11.986070 39 1 0 3.170203 4.940995 8.605993 40 1 0 1.475627 5.924603 7.098389 41 1 0 1.960792 8.706535 2.429000 42 1 0 0.483778 10.955325 -0.909732 43 1 0 -1.560694 11.556398 0.432818 44 1 0 -0.946016 11.045360 4.899602 45 1 0 -0.211186 10.061138 6.176875 46 1 0 -0.493579 6.482275 3.614400 47 1 0 -2.269410 6.501721 3.599740 48 1 0 -1.364555 7.425887 2.389630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903513 0.000000 3 F 8.727973 5.419676 0.000000 4 O 4.649720 4.244103 4.789588 0.000000 5 N 5.471271 3.867406 5.515849 2.842732 0.000000 6 N 5.991497 5.176762 6.095476 3.092692 1.352340 7 N 7.660093 5.277547 5.430776 4.462262 2.190561 8 N 2.553220 5.243657 7.422170 2.765515 4.374493 9 N 9.348986 12.643356 13.128563 8.981962 10.103952 10 C 7.267152 5.816242 5.999767 4.047276 2.083637 11 C 6.607551 3.972902 5.090557 3.777914 1.344261 12 C 4.096401 3.021035 5.802184 2.419190 1.447524 13 C 4.035628 2.884153 4.879358 1.404350 2.488527 14 C 2.848875 2.998087 5.891281 2.441245 3.846207 15 C 3.717784 3.809578 5.631991 2.953410 5.045482 16 C 1.733404 4.215060 7.179155 2.944725 4.279244 17 C 1.718073 6.318088 9.539766 4.986262 5.938759 18 C 2.539682 6.326562 8.791460 4.079151 5.341786 19 C 8.191781 11.532153 12.235244 7.952885 9.112694 20 C 3.986157 7.607021 9.483508 4.746079 6.034150 21 C 4.704425 8.679595 10.821166 6.055786 7.003114 22 C 6.078746 9.901966 11.612119 6.936696 7.901573 23 C 6.760766 10.172108 11.197857 6.738622 7.949638 24 C 6.292536 9.279957 9.911341 5.592745 7.110707 25 C 4.975514 7.967265 8.983031 4.464302 6.104422 26 C 5.265021 2.373986 3.622714 2.358582 2.977053 27 C 6.429369 3.622530 2.346894 2.645942 3.597317 28 C 7.599696 4.074929 1.344756 4.030212 4.596864 29 C 7.843268 3.614780 2.351444 4.943860 5.070039 30 C 6.923383 2.342270 3.608100 4.795591 4.648429 31 C 5.599504 1.354709 4.065253 3.684830 3.639276 32 H 8.067121 6.891073 6.626774 4.773869 3.125217 33 H 6.766959 3.347272 4.892799 4.257456 2.133272 34 H 4.128659 4.782028 5.735603 0.974175 3.235941 35 H 2.848572 2.275565 6.230565 3.357381 4.115311 36 H 2.454040 7.228786 10.618610 6.048811 6.863976 37 H 4.432425 8.683368 11.343828 6.556932 7.249428 38 H 6.777530 10.756225 12.651153 7.953519 8.739242 39 H 7.115019 9.725319 9.756322 5.781740 7.442823 40 H 4.914869 7.361722 7.991171 3.628882 5.628747 41 H 6.571795 4.511269 2.587204 2.247294 3.718599 42 H 8.877467 4.500954 2.596282 5.987247 6.031924 43 H 7.362547 2.555001 4.506460 5.765010 5.381992 44 H 4.131541 2.332932 6.145265 3.360438 2.075479 45 H 3.541262 3.867411 6.737376 2.709974 2.045548 46 H 4.208576 4.652669 5.517435 2.615259 5.169241 47 H 3.467469 4.385291 6.609763 3.938102 5.954663 48 H 4.613203 3.475515 4.914524 3.347439 5.237791 6 7 8 9 10 6 N 0.000000 7 N 2.261361 0.000000 8 N 4.471091 6.430203 0.000000 9 N 9.126693 11.223869 7.624414 0.000000 10 C 1.320032 1.359446 5.757221 9.913701 0.000000 11 C 2.203465 1.321399 5.648958 11.281710 2.088097 12 C 2.437898 3.601947 3.345559 9.962615 3.474681 13 C 3.300909 4.375662 2.956065 9.968172 4.273096 14 C 4.630028 5.868156 2.474446 10.036884 5.726344 15 C 5.748005 6.878378 3.182363 10.375351 6.760717 16 C 4.755301 6.435873 1.302886 8.885116 6.014207 17 C 6.081061 8.070216 2.305112 7.760302 7.399174 18 C 5.278192 7.382750 1.379642 6.862123 6.585009 19 C 8.204223 10.357518 6.482157 1.159831 9.076416 20 C 5.642615 7.870304 2.463313 5.387527 6.872846 21 C 6.527215 8.778691 3.726290 4.831200 7.719514 22 C 7.234690 9.490109 4.871011 3.508645 8.320966 23 C 7.159193 9.373976 5.079594 2.595301 8.150794 24 C 6.359979 8.526092 4.247527 3.509390 7.349250 25 C 5.550697 7.735301 2.868462 4.832150 6.669916 26 C 3.995021 4.276900 4.421117 11.309445 4.591529 27 C 4.335561 4.332041 5.188176 11.483682 4.667083 28 C 5.397758 4.862454 6.539267 12.798328 5.478795 29 C 6.091541 5.321150 7.209440 13.883043 6.156719 30 C 5.855025 5.272440 6.682354 13.748438 6.099385 31 C 4.875219 4.769050 5.351586 12.526874 5.365563 32 H 2.099228 2.151297 6.390736 9.632691 1.080818 33 H 3.231627 2.148611 6.123632 12.218518 3.147692 34 H 3.263334 5.011430 1.928193 8.130067 4.385138 35 H 5.106323 6.102096 3.316551 10.930927 6.141947 36 H 6.952562 8.967982 3.347846 7.718452 8.259813 37 H 6.892334 9.098489 4.065694 5.634877 8.110039 38 H 8.053005 10.292327 5.827868 3.491081 9.109310 39 H 6.621462 8.674108 4.887667 3.492370 7.488421 40 H 5.163228 7.232739 2.525344 5.645737 6.252913 41 H 4.127881 4.410112 4.938481 10.682902 4.473269 42 H 7.027687 6.028061 8.284171 14.885609 6.964620 43 H 6.653955 5.950365 7.441011 14.657944 6.873001 44 H 3.262315 3.969340 4.037528 10.875797 4.124846 45 H 2.521310 4.195756 2.737132 9.114043 3.755139 46 H 5.644294 6.908527 3.002302 9.651765 6.641742 47 H 6.655676 7.875315 3.486485 10.576108 7.731674 48 H 6.075053 6.861324 4.184916 11.331733 6.939139 11 12 13 14 15 11 C 0.000000 12 C 2.522809 0.000000 13 C 3.345527 1.553533 0.000000 14 C 4.760783 2.549369 1.563868 0.000000 15 C 5.838974 3.921324 2.560204 1.535494 0.000000 16 C 5.442732 2.967993 2.521314 1.506481 2.487522 17 C 7.220337 4.774831 4.810446 3.917169 4.684081 18 C 6.667237 4.355239 4.256612 3.668984 4.359780 19 C 10.327712 8.892052 8.889612 8.909610 9.277268 20 C 7.370705 5.318708 5.261661 4.931508 5.495209 21 C 8.339227 6.338486 6.492240 6.137610 6.787203 22 C 9.209756 7.410129 7.554360 7.334106 7.902628 23 C 9.213008 7.603686 7.588253 7.528283 7.942675 24 C 8.345838 6.779959 6.570282 6.589318 6.879301 25 C 7.381966 5.594755 5.322705 5.229935 5.568206 26 C 3.218479 2.512349 1.526203 2.538113 3.003669 27 C 3.604532 3.567542 2.533069 3.629279 3.682467 28 C 4.236616 4.702286 3.806393 4.779082 4.685387 29 C 4.540107 5.064085 4.350943 5.133939 5.126752 30 C 4.234145 4.383212 3.849043 4.427795 4.659528 31 C 3.577255 3.107801 2.562990 3.125210 3.625550 32 H 3.131705 4.461282 5.200988 6.635751 7.615158 33 H 1.080482 2.855225 3.537985 4.813510 5.838030 34 H 4.370998 2.654294 1.924556 2.489223 3.077209 35 H 4.874124 2.750377 2.166512 1.092130 2.154534 36 H 8.144350 5.732824 5.869457 4.953866 5.684037 37 H 8.577521 6.487595 6.781282 6.303458 7.067152 38 H 10.037446 8.262413 8.510723 8.263525 8.883090 39 H 8.599222 7.243263 6.915057 7.064604 7.216388 40 H 6.849398 5.129201 4.619731 4.608399 4.789453 41 H 3.910243 3.807472 2.725226 3.871122 3.833154 42 H 5.363597 6.108638 5.433792 6.185634 6.094702 43 H 4.889635 5.066265 4.698308 5.102358 5.372629 44 H 2.734598 1.090399 2.190275 2.808518 4.227313 45 H 3.309160 1.090326 2.180492 2.761436 4.198184 46 H 6.022070 4.220154 2.781504 2.169387 1.092016 47 H 6.795534 4.715549 3.510940 2.171619 1.092365 48 H 5.800615 4.242404 2.824706 2.173936 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431373 0.000000 18 C 2.226575 1.365980 0.000000 19 C 7.734972 6.613756 5.702296 0.000000 20 C 3.596566 2.537518 1.474682 4.227696 0.000000 21 C 4.716938 3.034833 2.503540 3.719645 1.400203 22 C 5.972920 4.411688 3.775470 2.453568 2.420862 23 C 6.316481 5.202789 4.266834 1.435470 2.792226 24 C 5.538408 4.939286 3.764757 2.453861 2.420959 25 C 4.155790 3.756577 2.486813 3.720214 1.399824 26 C 3.866695 6.243242 5.749008 10.260035 6.750263 27 C 4.882376 7.241296 6.555731 10.500080 7.365154 28 C 6.138095 8.535133 7.909775 11.836059 8.746704 29 C 6.585845 8.991470 8.551837 12.881258 9.540064 30 C 5.874221 8.213949 7.955581 12.695161 9.080393 31 C 4.527758 6.848091 6.598377 11.452217 7.747683 32 H 6.809937 8.017717 7.115184 8.890661 7.194258 33 H 5.698183 7.609814 7.193321 11.233385 8.049012 34 H 2.454577 4.197040 3.177300 7.072959 3.773817 35 H 2.120008 4.267133 4.329072 9.790231 5.699086 36 H 3.489804 1.079772 2.208672 6.611303 2.939920 37 H 4.822859 2.753609 2.729163 4.584833 2.161066 38 H 6.859587 5.077270 4.648672 2.675248 3.403685 39 H 6.179857 5.875638 4.633356 2.675723 3.403940 40 H 3.778437 4.022880 2.686382 4.593744 2.150859 41 H 4.904315 7.144074 6.284435 9.742389 6.906833 42 H 7.651070 10.059299 9.629703 13.899976 10.611993 43 H 6.517729 8.772792 8.654905 13.586677 9.854775 44 H 3.357013 5.096359 4.951890 9.788647 6.060060 45 H 2.578806 3.930309 3.508710 8.030490 4.423293 46 H 2.771812 4.806108 4.202660 8.590750 5.103108 47 H 2.697495 4.501126 4.416673 9.468252 5.611563 48 H 3.440338 5.716529 5.412605 10.249918 6.538625 21 22 23 24 25 21 C 0.000000 22 C 1.385617 0.000000 23 C 2.407657 1.399650 0.000000 24 C 2.789111 2.426556 1.399110 0.000000 25 C 2.414306 2.789088 2.407621 1.386123 0.000000 26 C 8.006405 9.043144 8.999119 7.905904 6.703609 27 C 8.679843 9.582323 9.339220 8.133534 7.058187 28 C 10.063045 10.965658 10.699830 9.474035 8.423064 29 C 10.818900 11.821192 11.682264 10.511962 9.379510 30 C 10.294025 11.396827 11.420461 10.344256 9.122231 31 C 8.937454 10.064663 10.148413 9.122793 7.868395 32 H 7.951843 8.385129 8.109627 7.361271 6.873401 33 H 9.046316 10.004300 10.066168 9.181079 8.133952 34 H 5.092956 5.979436 5.819353 4.710244 3.528170 35 H 6.793331 8.061466 8.385832 7.534754 6.162485 36 H 2.942556 4.261893 5.272297 5.281269 4.281100 37 H 1.084418 2.133471 3.385738 3.873291 3.401884 38 H 2.146916 1.083867 2.157462 3.408309 3.872929 39 H 3.873084 3.408416 2.156910 1.083981 2.147653 40 H 3.395578 3.872642 3.390820 2.142512 1.083571 41 H 8.240230 9.027789 8.652744 7.394316 6.420791 42 H 11.896920 12.888075 12.721164 11.531231 10.420691 43 H 11.021371 12.176342 12.283359 11.253519 9.998764 44 H 6.997308 8.149669 8.470111 7.718126 6.493982 45 H 5.341547 6.429199 6.725007 6.024606 4.851728 46 H 6.461854 7.448971 7.319351 6.159590 4.928117 47 H 6.816942 7.974442 8.117274 7.144666 5.828330 48 H 7.844222 8.946367 8.938276 7.824836 6.542741 26 27 28 29 30 26 C 0.000000 27 C 1.393741 0.000000 28 C 2.405798 1.385321 0.000000 29 C 2.825149 2.428885 1.384970 0.000000 30 C 2.442983 2.785976 2.380785 1.390387 0.000000 31 C 1.394854 2.378958 2.720534 2.394029 1.384296 32 H 5.562005 5.495590 6.274153 7.041936 7.094907 33 H 3.048466 3.539893 3.914673 3.897854 3.446296 34 H 3.196803 3.608983 4.993357 5.876914 5.634990 35 H 2.758280 4.039977 4.998574 5.055617 4.099442 36 H 7.296864 8.316467 9.605262 10.031209 9.209195 37 H 8.304787 9.118914 10.487698 11.129142 10.479946 38 H 10.014423 10.598405 11.982602 12.807986 12.337900 39 H 8.133135 8.176373 9.463883 10.594637 10.568528 40 H 5.899194 6.139000 7.482179 8.487556 8.321298 41 H 2.145990 1.081635 2.146043 3.402922 3.867505 42 H 3.908125 3.404810 2.147619 1.083160 2.162275 43 H 3.410070 3.868874 3.377347 2.162253 1.083392 44 H 2.751958 3.991967 4.927338 4.986467 4.057940 45 H 3.461297 4.469218 5.690058 6.121384 5.430577 46 H 3.332473 3.678559 4.771107 5.476736 5.248915 47 H 4.010344 4.743131 5.667124 5.990565 5.426242 48 H 2.668822 3.205841 3.956981 4.271583 3.876457 31 32 33 34 35 31 C 0.000000 32 H 6.402697 0.000000 33 H 2.984806 4.162524 0.000000 34 H 4.434873 5.020888 4.936261 0.000000 35 H 2.823777 7.125695 4.719924 3.491896 0.000000 36 H 7.845700 8.831390 8.538864 5.237188 5.212239 37 H 9.101258 8.409478 9.218322 5.623361 6.806104 38 H 10.991125 9.131328 10.836203 7.000115 8.928271 39 H 9.423479 7.409418 9.460817 4.996680 8.072309 40 H 7.125433 6.521009 7.561334 2.753585 5.623822 41 H 3.366984 5.156553 4.121818 3.169179 4.522443 42 H 3.386797 7.800767 4.659834 6.930293 6.062958 43 H 2.135561 7.887606 3.963478 6.556578 4.572137 44 H 2.820827 5.160782 2.697712 3.633241 2.563545 45 H 4.113474 4.604249 3.797320 2.539287 3.069855 46 H 4.259327 7.388413 6.178636 2.649079 3.061348 47 H 4.433207 8.585607 6.758756 3.890652 2.512686 48 H 3.077380 7.833777 5.640627 3.743854 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726925 2.457547 0.000000 39 H 6.291645 4.957230 4.303244 0.000000 40 H 4.747243 4.297961 4.956491 2.472235 0.000000 41 H 8.219805 8.790822 10.066186 7.334659 5.456897 42 H 11.095152 12.212215 13.879366 11.573162 9.509045 43 H 9.718967 11.123566 13.085630 11.530209 9.239382 44 H 5.986473 7.000522 8.945870 8.242807 6.076280 45 H 4.835836 5.446926 7.241199 6.599263 4.561299 46 H 5.817017 6.899362 8.475971 6.380819 4.040662 47 H 5.393161 7.007450 8.908361 7.555649 5.157414 48 H 6.714385 8.125890 9.936913 8.085907 5.700254 41 42 43 44 45 41 H 0.000000 42 H 4.287861 0.000000 43 H 4.950487 2.518650 0.000000 44 H 4.474764 5.983376 4.537747 0.000000 45 H 4.538613 7.176527 6.086966 1.772031 0.000000 46 H 3.518016 6.436705 6.083413 4.762162 4.410701 47 H 4.911868 6.910135 6.006781 4.907715 4.852562 48 H 3.563642 5.172916 4.574790 4.424447 4.755843 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774560 1.771217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319485 0.0729744 0.0655428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4685877466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4261330848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000144 0.000069 -0.000106 Rot= 1.000000 -0.000003 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3673 3583. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680110 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011784 0.000004830 -0.000000312 2 9 -0.000003179 -0.000003633 0.000006395 3 9 -0.000013932 0.000002874 0.000008229 4 8 -0.000018944 -0.000008522 0.000015677 5 7 -0.000005135 -0.000003117 -0.000010091 6 7 -0.000003684 0.000011245 -0.000017345 7 7 -0.000007074 -0.000018020 0.000011551 8 7 0.000013536 0.000006791 -0.000008750 9 7 -0.000000222 -0.000002968 -0.000005664 10 6 0.000030793 0.000002435 0.000008456 11 6 0.000000972 0.000009659 -0.000008452 12 6 -0.000012488 0.000007215 0.000020886 13 6 0.000012384 -0.000014480 0.000003305 14 6 -0.000001966 0.000009195 0.000009160 15 6 -0.000001151 -0.000005481 -0.000002347 16 6 -0.000007565 -0.000006835 0.000001365 17 6 -0.000004462 0.000001347 0.000007572 18 6 -0.000003040 0.000008982 -0.000011368 19 6 0.000001206 -0.000003190 0.000010480 20 6 0.000002836 -0.000000747 -0.000008561 21 6 0.000003784 -0.000005191 0.000014939 22 6 -0.000014050 0.000008434 0.000001020 23 6 0.000000003 -0.000004826 -0.000010055 24 6 0.000001875 -0.000003474 -0.000007557 25 6 0.000002849 0.000005169 -0.000002804 26 6 0.000013727 0.000002542 0.000001944 27 6 -0.000002991 0.000000386 -0.000004816 28 6 0.000010951 -0.000003737 -0.000011478 29 6 0.000004222 -0.000005028 0.000003665 30 6 -0.000004147 0.000003386 -0.000002605 31 6 -0.000009031 0.000010544 -0.000004393 32 1 0.000003496 -0.000001804 0.000001392 33 1 -0.000001945 -0.000005558 0.000001000 34 1 0.000003494 -0.000000180 -0.000005889 35 1 -0.000003055 0.000009068 -0.000002802 36 1 -0.000004880 -0.000000063 -0.000001769 37 1 0.000005831 -0.000003169 0.000001366 38 1 0.000001612 -0.000001731 -0.000000114 39 1 -0.000000315 -0.000002911 -0.000001343 40 1 -0.000001075 -0.000003724 0.000000631 41 1 -0.000001446 0.000001475 -0.000002154 42 1 -0.000001115 0.000001594 -0.000000161 43 1 0.000000755 0.000002182 0.000000492 44 1 0.000007613 -0.000001997 0.000001590 45 1 -0.000003573 -0.000002629 0.000001325 46 1 -0.000000236 -0.000001080 0.000000092 47 1 -0.000000182 0.000002766 -0.000000289 48 1 -0.000002840 0.000001978 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030793 RMS 0.000007283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021245 RMS 0.000005126 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= 1.53D-08 DEPred=-8.24D-10 R=-1.86D+01 Trust test=-1.86D+01 RLast= 1.18D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00014 0.00155 0.00247 0.00324 0.00519 Eigenvalues --- 0.00720 0.00784 0.00895 0.01057 0.01243 Eigenvalues --- 0.01655 0.01697 0.01827 0.01887 0.01895 Eigenvalues --- 0.02046 0.02062 0.02108 0.02137 0.02155 Eigenvalues --- 0.02172 0.02199 0.02214 0.02239 0.02278 Eigenvalues --- 0.02328 0.02362 0.02432 0.02547 0.02630 Eigenvalues --- 0.02701 0.02933 0.03193 0.04120 0.04408 Eigenvalues --- 0.04481 0.04637 0.05043 0.05198 0.05446 Eigenvalues --- 0.05523 0.05707 0.06053 0.06241 0.06655 Eigenvalues --- 0.07539 0.07727 0.08299 0.08643 0.11913 Eigenvalues --- 0.12454 0.12589 0.13377 0.14212 0.14474 Eigenvalues --- 0.14959 0.15413 0.15621 0.15771 0.15884 Eigenvalues --- 0.15946 0.15982 0.16047 0.16313 0.17055 Eigenvalues --- 0.17477 0.17791 0.19312 0.19907 0.20480 Eigenvalues --- 0.21307 0.21686 0.22042 0.22457 0.22557 Eigenvalues --- 0.22970 0.23202 0.24055 0.24196 0.24657 Eigenvalues --- 0.25045 0.25253 0.25780 0.26046 0.27346 Eigenvalues --- 0.27717 0.28579 0.29665 0.30112 0.30527 Eigenvalues --- 0.30721 0.31602 0.33507 0.34151 0.34321 Eigenvalues --- 0.34431 0.34585 0.34821 0.34939 0.35212 Eigenvalues --- 0.35317 0.35384 0.35475 0.35537 0.35601 Eigenvalues --- 0.35627 0.35921 0.36108 0.36208 0.36517 Eigenvalues --- 0.37045 0.37563 0.38843 0.39976 0.40781 Eigenvalues --- 0.40920 0.42704 0.43532 0.43765 0.44996 Eigenvalues --- 0.45379 0.45994 0.46924 0.47143 0.47647 Eigenvalues --- 0.48038 0.48418 0.49231 0.49825 0.50211 Eigenvalues --- 0.51847 0.52876 0.53223 0.54321 0.58817 Eigenvalues --- 0.62696 0.64250 1.27699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 116 115 114 113 112 RFO step: Lambda=-1.20943471D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00827 0.03764 0.00604 1.08751 -0.13946 Iteration 1 RMS(Cart)= 0.00017490 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 3.27566 -0.00001 -0.00006 0.00001 -0.00005 3.27561 R2 3.24669 0.00000 -0.00001 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00001 0.00000 0.00000 2.56003 R4 2.54122 -0.00002 -0.00004 0.00001 -0.00003 2.54119 R5 2.65384 -0.00001 -0.00004 0.00002 -0.00003 2.65381 R6 1.84092 -0.00001 -0.00001 0.00000 -0.00001 1.84092 R7 2.55555 0.00000 -0.00002 0.00002 0.00000 2.55556 R8 2.54029 0.00000 0.00001 0.00000 0.00001 2.54030 R9 2.73542 0.00001 0.00002 0.00001 0.00003 2.73545 R10 2.49450 0.00000 0.00001 0.00000 0.00001 2.49451 R11 2.56898 0.00000 -0.00001 -0.00001 -0.00001 2.56897 R12 2.49708 0.00001 -0.00001 0.00000 0.00000 2.49708 R13 2.46210 0.00000 0.00001 -0.00001 0.00000 2.46210 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93575 0.00001 0.00005 -0.00001 0.00005 2.93580 R19 2.06055 -0.00001 -0.00002 0.00000 -0.00002 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95528 -0.00002 -0.00002 0.00000 -0.00002 2.95526 R22 2.88411 0.00001 0.00003 0.00001 0.00004 2.88414 R23 2.90166 0.00001 0.00004 0.00000 0.00004 2.90170 R24 2.84684 -0.00002 -0.00003 0.00000 -0.00003 2.84681 R25 2.06383 0.00001 0.00001 0.00000 0.00001 2.06384 R26 2.06361 0.00000 0.00001 0.00000 0.00001 2.06362 R27 2.06427 0.00000 -0.00001 0.00000 -0.00001 2.06426 R28 2.06410 0.00000 0.00000 0.00000 0.00001 2.06411 R29 2.58133 0.00001 0.00001 0.00000 0.00002 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78674 0.00001 0.00002 0.00000 0.00002 2.78676 R32 2.71264 0.00001 0.00002 -0.00001 0.00001 2.71265 R33 2.64600 0.00001 0.00003 0.00000 0.00003 2.64603 R34 2.64528 0.00000 0.00000 0.00001 0.00001 2.64529 R35 2.61844 -0.00001 -0.00003 0.00000 -0.00003 2.61840 R36 2.04925 0.00000 -0.00001 0.00000 -0.00001 2.04924 R37 2.64495 0.00001 0.00002 0.00000 0.00002 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00001 0.00000 0.00000 0.00000 2.64394 R40 2.61939 0.00000 0.00001 0.00000 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 -0.00001 0.00000 -0.00001 2.63378 R44 2.63589 0.00001 0.00004 0.00000 0.00004 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 -0.00001 0.00000 -0.00001 2.61720 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56326 0.00000 0.00002 0.00000 0.00001 1.56327 A2 1.86091 0.00001 0.00002 0.00000 0.00002 1.86092 A3 1.91281 -0.00001 -0.00002 -0.00001 -0.00003 1.91278 A4 2.11268 0.00000 0.00000 0.00001 0.00001 2.11269 A5 2.25581 0.00000 0.00002 0.00000 0.00002 2.25582 A6 1.78824 0.00002 0.00005 0.00001 0.00006 1.78830 A7 1.78564 0.00002 0.00005 0.00001 0.00006 1.78570 A8 1.95777 -0.00001 -0.00002 0.00000 -0.00002 1.95775 A9 2.00909 -0.00002 -0.00006 -0.00001 -0.00007 2.00903 A10 2.12271 0.00001 0.00002 0.00000 0.00003 2.12274 A11 2.15136 0.00001 0.00004 0.00000 0.00004 2.15140 A12 1.92897 -0.00001 -0.00002 0.00000 -0.00002 1.92895 A13 2.14440 0.00000 -0.00004 0.00001 -0.00003 2.14436 A14 2.20979 0.00001 0.00006 -0.00001 0.00005 2.20984 A15 1.95457 -0.00002 -0.00006 0.00001 -0.00005 1.95452 A16 1.90093 0.00000 -0.00002 0.00000 -0.00002 1.90090 A17 1.85997 0.00001 0.00006 0.00000 0.00007 1.86004 A18 1.93123 0.00000 -0.00001 -0.00001 -0.00002 1.93121 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91788 A20 1.89716 0.00000 0.00002 -0.00001 0.00001 1.89717 A21 1.91364 0.00000 0.00003 0.00000 0.00003 1.91367 A22 1.92945 -0.00001 -0.00001 0.00000 -0.00001 1.92943 A23 1.86948 0.00001 0.00004 -0.00001 0.00003 1.86952 A24 1.91510 0.00000 -0.00001 0.00000 -0.00001 1.91509 A25 1.90805 0.00000 -0.00001 0.00001 0.00000 1.90806 A26 1.92754 0.00000 -0.00004 0.00001 -0.00003 1.92750 A27 1.94404 0.00000 -0.00001 0.00000 -0.00001 1.94403 A28 1.92671 -0.00002 -0.00006 -0.00001 -0.00006 1.92665 A29 1.88489 0.00000 0.00001 0.00001 0.00002 1.88490 A30 1.91486 0.00001 0.00001 0.00000 0.00000 1.91486 A31 1.90228 0.00000 0.00002 0.00000 0.00002 1.90230 A32 1.88987 0.00001 0.00004 -0.00001 0.00003 1.88991 A33 1.92272 0.00000 0.00000 -0.00001 -0.00001 1.92271 A34 1.92544 0.00000 0.00000 0.00001 0.00001 1.92545 A35 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A36 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A37 1.89658 0.00000 0.00001 -0.00001 0.00000 1.89658 A38 1.89089 0.00000 -0.00001 0.00000 -0.00001 1.89088 A39 1.98473 0.00001 0.00002 0.00000 0.00002 1.98474 A40 2.14617 0.00001 0.00000 0.00000 0.00000 2.14617 A41 2.15220 -0.00002 -0.00002 0.00000 -0.00002 2.15218 A42 1.92598 0.00000 -0.00003 0.00000 -0.00002 1.92596 A43 2.10987 0.00000 -0.00004 0.00001 -0.00003 2.10984 A44 2.24712 0.00001 0.00006 -0.00001 0.00005 2.24717 A45 1.99293 0.00000 0.00002 0.00000 0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 -0.00001 2.08175 A47 2.20846 0.00000 -0.00001 0.00000 -0.00001 2.20845 A48 2.11340 0.00000 -0.00001 0.00000 -0.00001 2.11339 A49 2.09041 0.00000 0.00002 0.00000 0.00002 2.09043 A50 2.07937 0.00000 -0.00001 0.00000 -0.00001 2.07936 A51 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A52 2.10021 0.00000 0.00001 0.00000 0.00002 2.10023 A53 2.07651 0.00000 -0.00003 0.00000 -0.00003 2.07648 A54 2.08800 0.00000 -0.00001 0.00000 -0.00001 2.08799 A55 2.09929 0.00000 0.00002 0.00000 0.00001 2.09931 A56 2.09585 0.00000 -0.00001 0.00000 -0.00001 2.09584 A57 2.09188 -0.00001 -0.00003 0.00000 -0.00003 2.09185 A58 2.09295 0.00000 0.00002 0.00000 0.00002 2.09297 A59 2.09835 0.00000 0.00001 0.00000 0.00001 2.09836 A60 2.08799 0.00000 -0.00001 0.00000 -0.00001 2.08799 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09960 0.00000 0.00001 0.00000 0.00001 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08519 0.00000 0.00001 0.00000 0.00002 2.08521 A65 2.09168 0.00000 -0.00002 0.00000 -0.00002 2.09166 A66 2.09915 0.00001 0.00002 0.00000 0.00002 2.09917 A67 2.13980 -0.00001 -0.00002 0.00000 -0.00002 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09304 0.00000 0.00001 0.00000 0.00001 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08877 A71 2.10136 0.00000 -0.00001 0.00001 0.00000 2.10136 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07600 0.00000 0.00001 0.00000 0.00001 2.07601 A74 2.13817 0.00000 -0.00002 0.00001 -0.00001 2.13817 A75 2.06206 0.00000 0.00002 -0.00001 0.00002 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11872 0.00000 -0.00002 0.00000 -0.00002 2.11871 A78 2.08161 0.00000 -0.00001 0.00000 -0.00001 2.08160 A79 2.11836 0.00000 -0.00001 0.00000 0.00000 2.11836 A80 2.08322 0.00000 0.00002 -0.00001 0.00001 2.08323 A81 2.08384 -0.00001 -0.00002 0.00000 -0.00002 2.08382 A82 2.05162 0.00001 0.00003 0.00000 0.00003 2.05165 A83 2.14768 0.00000 -0.00001 0.00000 -0.00001 2.14767 A84 3.14134 0.00001 0.00006 -0.00001 0.00005 3.14140 A85 3.14199 0.00000 0.00001 -0.00002 -0.00001 3.14198 D1 0.00028 0.00000 -0.00005 -0.00001 -0.00006 0.00021 D2 3.12762 0.00000 0.00007 0.00001 0.00008 3.12769 D3 0.00805 0.00000 0.00004 0.00001 0.00004 0.00809 D4 -3.11310 0.00000 0.00011 0.00000 0.00011 -3.11299 D5 1.26207 0.00000 -0.00005 0.00000 -0.00005 1.26202 D6 -0.85155 0.00000 -0.00005 0.00001 -0.00004 -0.85160 D7 -2.95249 0.00000 -0.00002 0.00001 -0.00001 -2.95250 D8 0.00515 0.00000 0.00000 -0.00003 -0.00002 0.00513 D9 3.08651 0.00000 0.00001 -0.00004 -0.00004 3.08647 D10 -0.00620 0.00000 0.00000 0.00001 0.00001 -0.00619 D11 -3.14039 0.00000 -0.00005 0.00003 -0.00002 -3.14041 D12 -3.08115 0.00000 -0.00001 0.00003 0.00002 -3.08113 D13 0.06785 0.00000 -0.00006 0.00005 -0.00001 0.06784 D14 -1.58392 0.00000 -0.00013 0.00008 -0.00005 -1.58397 D15 2.55752 0.00000 -0.00006 0.00008 0.00003 2.55754 D16 0.51375 0.00000 -0.00010 0.00009 -0.00001 0.51374 D17 1.48437 0.00000 -0.00013 0.00006 -0.00007 1.48430 D18 -0.65737 0.00000 -0.00006 0.00006 0.00001 -0.65736 D19 -2.70113 0.00000 -0.00010 0.00007 -0.00003 -2.70116 D20 -0.00262 0.00000 0.00000 0.00003 0.00003 -0.00259 D21 3.13203 0.00000 -0.00004 0.00000 -0.00003 3.13200 D22 -0.00092 0.00000 0.00000 -0.00003 -0.00002 -0.00094 D23 -3.13545 0.00000 0.00003 0.00000 0.00004 -3.13541 D24 0.00423 0.00000 0.00000 0.00001 0.00001 0.00423 D25 3.13807 0.00000 0.00005 -0.00001 0.00004 3.13811 D26 -0.00854 0.00000 0.00005 0.00001 0.00007 -0.00847 D27 -3.13582 0.00000 -0.00007 0.00000 -0.00008 -3.13590 D28 0.01515 0.00000 -0.00002 -0.00001 -0.00003 0.01512 D29 -3.13631 0.00000 -0.00006 0.00000 -0.00006 -3.13637 D30 0.95100 0.00001 0.00018 0.00010 0.00028 0.95129 D31 3.07326 0.00000 0.00018 0.00009 0.00028 3.07354 D32 -1.09358 0.00000 0.00012 0.00011 0.00023 -1.09336 D33 3.07545 0.00000 0.00010 0.00010 0.00020 3.07565 D34 -1.08548 0.00000 0.00010 0.00009 0.00020 -1.08528 D35 1.03086 -0.00001 0.00004 0.00010 0.00014 1.03101 D36 -1.11258 0.00001 0.00013 0.00009 0.00022 -1.11236 D37 1.00968 0.00000 0.00013 0.00008 0.00021 1.00989 D38 3.12602 -0.00001 0.00007 0.00009 0.00016 3.12618 D39 -1.04170 0.00000 0.00001 -0.00001 0.00000 -1.04170 D40 1.09012 0.00000 -0.00004 -0.00001 -0.00005 1.09007 D41 -3.12999 0.00000 -0.00001 -0.00002 -0.00003 -3.13002 D42 3.12873 0.00000 -0.00002 0.00000 -0.00002 3.12871 D43 -1.02263 0.00000 -0.00006 -0.00001 -0.00007 -1.02270 D44 1.04045 0.00000 -0.00004 -0.00001 -0.00005 1.04040 D45 1.02416 0.00000 0.00002 -0.00002 0.00000 1.02416 D46 -3.12721 0.00000 -0.00002 -0.00002 -0.00004 -3.12725 D47 -1.06413 0.00000 0.00000 -0.00003 -0.00002 -1.06415 D48 -0.02903 0.00000 -0.00004 -0.00001 -0.00005 -0.02908 D49 -3.13841 -0.00001 -0.00020 -0.00003 -0.00022 -3.13864 D50 2.04321 0.00000 0.00002 -0.00001 0.00001 2.04322 D51 -1.06617 0.00000 -0.00014 -0.00002 -0.00017 -1.06633 D52 -2.13118 0.00000 -0.00002 0.00000 -0.00003 -2.13121 D53 1.04262 0.00000 -0.00018 -0.00002 -0.00020 1.04242 D54 1.00689 -0.00001 -0.00011 -0.00003 -0.00014 1.00675 D55 3.10344 -0.00001 -0.00010 -0.00003 -0.00014 3.10330 D56 -1.08909 -0.00001 -0.00012 -0.00002 -0.00014 -1.08923 D57 -1.13176 0.00001 -0.00003 -0.00003 -0.00006 -1.13182 D58 0.96478 0.00001 -0.00003 -0.00003 -0.00006 0.96472 D59 3.05544 0.00001 -0.00004 -0.00002 -0.00006 3.05538 D60 3.08483 0.00000 -0.00009 -0.00002 -0.00012 3.08472 D61 -1.10181 0.00000 -0.00009 -0.00002 -0.00011 -1.10192 D62 0.98885 0.00000 -0.00010 -0.00001 -0.00011 0.98874 D63 2.36950 0.00000 0.00011 -0.00009 0.00002 2.36952 D64 -0.78771 0.00000 0.00025 -0.00007 0.00018 -0.78753 D65 -1.76478 0.00000 0.00006 -0.00009 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-3.14034 0.00000 -0.00006 0.00001 -0.00005 -3.14038 D85 0.00731 0.00000 -0.00003 0.00001 -0.00002 0.00729 D86 3.13919 0.00000 0.00000 0.00001 0.00000 3.13919 D87 -3.11589 0.00000 -0.00004 0.00000 -0.00004 -3.11593 D88 0.01598 0.00000 -0.00001 0.00000 -0.00001 0.01597 D89 3.13808 0.00000 0.00002 0.00000 0.00001 3.13809 D90 0.00045 0.00000 0.00004 0.00000 0.00003 0.00048 D91 0.00618 0.00000 -0.00002 0.00000 -0.00001 0.00617 D92 -3.13145 0.00000 0.00001 0.00000 0.00001 -3.13144 D93 3.14147 0.00000 0.00002 -0.00001 0.00001 3.14148 D94 0.00298 0.00000 0.00002 -0.00001 0.00002 0.00300 D95 -0.00409 0.00000 0.00000 0.00000 -0.00001 -0.00410 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 0.00002 0.00000 -0.00003 0.00001 -0.00003 -0.00001 D98 -3.13522 0.00000 0.00006 -0.00001 0.00006 -3.13517 D99 3.13850 0.00000 -0.00004 0.00001 -0.00004 3.13846 D100 0.00326 0.00000 0.00006 -0.00001 0.00005 0.00331 D101 -3.10940 0.00000 -0.00015 -0.00001 -0.00016 -3.10956 D102 0.02719 0.00000 -0.00014 -0.00002 -0.00016 0.02703 D103 0.00171 0.00000 0.00000 0.00000 0.00001 0.00171 D104 3.13830 0.00000 0.00001 0.00000 0.00001 3.13831 D105 -0.02240 0.00000 0.00010 0.00000 0.00010 -0.02230 D106 3.10841 0.00000 0.00015 0.00001 0.00017 3.10858 D107 -3.13275 0.00000 -0.00005 -0.00001 -0.00007 -3.13281 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 -0.00001 -0.00001 -0.00001 -0.00038 D111 0.00269 0.00000 -0.00001 0.00001 0.00000 0.00269 D112 -3.13693 0.00000 -0.00001 0.00000 -0.00001 -3.13693 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00001 -0.00085 D116 3.14014 0.00000 0.00000 0.00001 0.00000 3.14015 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00001 0.00000 0.00001 0.00018 D121 3.13175 0.00000 0.00005 0.00001 0.00006 3.13181 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00877 0.00000 0.00005 0.00001 0.00005 -0.00872 D124 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000784 0.000006 NO RMS Displacement 0.000175 0.000004 NO Predicted change in Energy=-1.624277D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992834 7.927381 6.676687 2 9 0 -2.008203 10.811919 2.835733 3 9 0 2.410745 9.471148 -0.001192 4 8 0 1.072993 8.393608 4.469850 5 7 0 1.117495 11.168774 5.085010 6 7 0 2.150495 10.905586 5.917158 7 7 0 2.701886 12.548124 4.464037 8 7 0 -0.511187 7.358204 6.486024 9 7 0 3.789529 4.282527 11.979311 10 6 0 3.071487 11.757256 5.506150 11 6 0 1.466481 12.143324 4.227388 12 6 0 -0.105004 10.395937 5.144871 13 6 0 -0.064638 9.168973 4.192783 14 6 0 -1.365106 8.319015 4.371686 15 6 0 -1.373220 7.103725 3.433170 16 6 0 -1.499110 7.858997 5.799926 17 6 0 -2.209160 7.235703 8.040213 18 6 0 -0.890790 7.007298 7.765155 19 6 0 2.997833 4.744914 11.268944 20 6 0 0.109867 6.429449 8.681391 21 6 0 -0.108296 6.399029 10.064178 22 6 0 0.832871 5.844294 10.916445 23 6 0 2.017624 5.316855 10.389934 24 6 0 2.251477 5.349627 9.010894 25 6 0 1.300872 5.903175 8.167519 26 6 0 0.061752 9.652643 2.750755 27 6 0 1.187257 9.326275 1.996288 28 6 0 1.312172 9.800819 0.700787 29 6 0 0.351444 10.601257 0.105448 30 6 0 -0.777073 10.933048 0.846771 31 6 0 -0.900350 10.457839 2.141088 32 1 0 4.041878 11.814284 5.978653 33 1 0 0.798581 12.522380 3.467346 34 1 0 0.906314 7.948086 5.319990 35 1 0 -2.219933 8.956338 4.135364 36 1 0 -2.757624 7.022063 8.945450 37 1 0 -1.011508 6.826242 10.485655 38 1 0 0.658291 5.826196 11.986007 39 1 0 3.170328 4.941235 8.605991 40 1 0 1.475814 5.924933 7.098387 41 1 0 1.960930 8.706626 2.429179 42 1 0 0.483765 10.955068 -0.909710 43 1 0 -1.560711 11.556168 0.432800 44 1 0 -0.946005 11.045277 4.899873 45 1 0 -0.211015 10.061086 6.177076 46 1 0 -0.493630 6.482404 3.614256 47 1 0 -2.269463 6.501828 3.599668 48 1 0 -1.364682 7.426069 2.389573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903364 0.000000 3 F 8.727883 5.419679 0.000000 4 O 4.649564 4.244094 4.789665 0.000000 5 N 5.471276 3.867374 5.515785 2.842877 0.000000 6 N 5.991696 5.176748 6.095261 3.092853 1.352342 7 N 7.660086 5.277378 5.430544 4.462435 2.190550 8 N 2.553211 5.243456 7.422008 2.765257 4.374459 9 N 9.348970 12.643246 13.128416 8.981791 10.104037 10 C 7.267330 5.816187 5.999473 4.047471 2.083687 11 C 6.607475 3.972754 5.090486 3.778094 1.344267 12 C 4.096314 3.021146 5.802258 2.419225 1.447538 13 C 4.035549 2.884146 4.879371 1.404336 2.488516 14 C 2.848842 2.997882 5.891224 2.441214 3.846202 15 C 3.717790 3.809310 5.631867 2.953382 5.045480 16 C 1.733378 4.214897 7.179064 2.944592 4.279293 17 C 1.718071 6.317936 9.539651 4.986057 5.938763 18 C 2.539666 6.326370 8.791294 4.078889 5.341748 19 C 8.191765 11.532042 12.235111 7.952714 9.112776 20 C 3.986151 7.606838 9.483313 4.745800 6.034109 21 C 4.704415 8.679496 10.821051 6.055600 7.003224 22 C 6.078719 9.901864 11.612001 6.936516 7.901692 23 C 6.760750 10.171969 11.197687 6.738407 7.949680 24 C 6.292547 9.279770 9.911105 5.592471 7.110623 25 C 4.975531 7.967037 8.982766 4.463960 6.104263 26 C 5.264975 2.373996 3.622696 2.358615 2.976910 27 C 6.429323 3.622537 2.346878 2.646022 3.597204 28 C 7.599619 4.074949 1.344739 4.030295 4.596804 29 C 7.843149 3.614799 2.351433 4.943921 5.070005 30 C 6.923261 2.342291 3.608099 4.795644 4.648400 31 C 5.599407 1.354712 4.065252 3.684870 3.639204 32 H 8.067368 6.891020 6.626419 4.774074 3.125267 33 H 6.766735 3.347035 4.892835 4.257590 2.133259 34 H 4.128487 4.781995 5.735679 0.974171 3.236147 35 H 2.848587 2.275313 6.230514 3.357366 4.115231 36 H 2.454020 7.228643 10.618497 6.048617 6.864020 37 H 4.432426 8.683336 11.343779 6.556805 7.249635 38 H 6.777505 10.756167 12.651076 7.953377 8.739438 39 H 7.115045 9.725122 9.756059 5.781467 7.442693 40 H 4.914921 7.361469 7.990854 3.628474 5.628494 41 H 6.571782 4.511271 2.587186 2.247387 3.718467 42 H 8.877333 4.500972 2.596281 5.987314 6.031911 43 H 7.362417 2.555043 4.506453 5.765063 5.382000 44 H 4.131325 2.333108 6.145413 3.360449 2.075466 45 H 3.541302 3.867583 6.737407 2.709941 2.045610 46 H 4.208618 4.652389 5.517196 2.615157 5.169227 47 H 3.467493 4.385058 6.609645 3.938028 5.954671 48 H 4.613192 3.475220 4.914464 3.347528 5.237788 6 7 8 9 10 6 N 0.000000 7 N 2.261310 0.000000 8 N 4.471251 6.430205 0.000000 9 N 9.126941 11.224188 7.624444 0.000000 10 C 1.320036 1.359440 5.757375 9.914080 0.000000 11 C 2.203450 1.321397 5.648892 11.281888 2.088138 12 C 2.437919 3.601954 3.345370 9.962467 3.474738 13 C 3.300925 4.375602 2.955883 9.968048 4.273104 14 C 4.630149 5.868076 2.474421 10.036905 5.726418 15 C 5.748123 6.878274 3.182418 10.375436 6.760770 16 C 4.755530 6.435905 1.302888 8.885136 6.014406 17 C 6.081283 8.070268 2.305130 7.760285 7.399402 18 C 5.278367 7.382781 1.379641 6.862134 6.585199 19 C 8.204479 10.357820 6.482193 1.159830 9.076793 20 C 5.642779 7.870376 2.463317 5.387528 6.873054 21 C 6.527554 8.778956 3.726328 4.831186 7.719924 22 C 7.235032 9.490423 4.871042 3.508650 8.321407 23 C 7.159420 9.374205 5.079616 2.595304 8.151119 24 C 6.360038 8.526145 4.247548 3.509388 7.349378 25 C 5.550685 7.735242 2.868465 4.832150 6.669950 26 C 3.994849 4.276617 4.420966 11.309320 4.591307 27 C 4.335352 4.331766 5.188039 11.483552 4.666811 28 C 5.397575 4.862204 6.539111 12.798201 5.478534 29 C 6.091401 5.320917 7.209250 13.882918 6.156504 30 C 5.854932 5.272213 6.682169 13.748336 6.099224 31 C 4.875124 4.768803 5.351417 12.526775 5.365409 32 H 2.099248 2.151316 6.390968 9.633220 1.080819 33 H 3.231606 2.148634 6.123449 12.218613 3.147735 34 H 3.263648 5.011694 1.927928 8.129933 4.385476 35 H 5.106369 6.101906 3.316542 10.930950 6.141931 36 H 6.952837 8.968092 3.347872 7.718458 8.260108 37 H 6.892785 9.098852 4.065754 5.634843 8.110563 38 H 8.053435 10.292746 5.827910 3.491076 9.109859 39 H 6.621433 8.674099 4.887694 3.492362 7.488453 40 H 5.163080 7.232545 2.525357 5.645724 6.252790 41 H 4.127633 4.409849 4.938380 10.682764 4.472966 42 H 7.027557 6.027856 8.283975 14.885488 6.964414 43 H 6.653908 5.950175 7.440828 14.657859 6.872886 44 H 3.262315 3.969334 4.037258 10.875593 4.124891 45 H 2.521402 4.195814 2.736992 9.113838 3.755257 46 H 5.644403 6.908430 3.002397 9.651894 6.641790 47 H 6.655815 7.875223 3.486540 10.576157 7.731749 48 H 6.075143 6.861182 4.184970 11.331850 6.939151 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345488 1.553557 0.000000 14 C 4.760677 2.549368 1.563858 0.000000 15 C 5.838857 3.921346 2.560205 1.535516 0.000000 16 C 5.442707 2.967944 2.521241 1.506467 2.487533 17 C 7.220299 4.774679 4.810325 3.917152 4.684129 18 C 6.667180 4.355023 4.256432 3.668952 4.359832 19 C 10.327876 8.891903 8.889493 8.909635 9.277363 20 C 7.370679 5.318475 5.261468 4.931487 5.495273 21 C 8.339362 6.338364 6.492131 6.137620 6.787260 22 C 9.209925 7.410002 7.554247 7.334113 7.902684 23 C 9.213111 7.603506 7.588103 7.528289 7.942751 24 C 8.345806 6.779704 6.570083 6.589324 6.879412 25 C 7.381837 5.594444 5.322460 5.229921 5.568317 26 C 3.218261 2.512386 1.526223 2.538090 3.003634 27 C 3.604379 3.567589 2.533097 3.629276 3.682445 28 C 4.236515 4.702385 3.806425 4.779022 4.685249 29 C 4.540008 5.064216 4.350962 5.133806 5.126493 30 C 4.234014 4.383358 3.849068 4.427638 4.659246 31 C 3.577066 3.107912 2.563015 3.125082 3.625350 32 H 3.131751 4.461337 5.201007 6.635866 7.615257 33 H 1.080481 2.855226 3.537901 4.813278 5.837783 34 H 4.371223 2.654318 1.924554 2.489220 3.077225 35 H 4.873910 2.750359 2.166520 1.092135 2.154571 36 H 8.144354 5.732698 5.869348 4.953838 5.684055 37 H 8.577745 6.487561 6.781238 6.303493 7.067205 38 H 10.037701 8.262342 8.510647 8.263544 8.883138 39 H 8.599149 7.242992 6.914853 7.064623 7.216528 40 H 6.849168 5.128848 4.619450 4.608400 4.789610 41 H 3.910107 3.807471 2.725251 3.871187 3.833255 42 H 5.363531 6.108783 5.433813 6.185487 6.094411 43 H 4.889534 5.066442 4.698341 5.102180 5.372301 44 H 2.734600 1.090389 2.190274 2.808404 4.227241 45 H 3.309228 1.090326 2.180529 2.761552 4.198300 46 H 6.021958 4.220136 2.781435 2.169403 1.092021 47 H 6.795424 4.715572 3.510940 2.171645 1.092361 48 H 5.800478 4.242472 2.824782 2.173965 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431369 0.000000 18 C 2.226561 1.365989 0.000000 19 C 7.734997 6.613737 5.702307 0.000000 20 C 3.596562 2.537527 1.474691 4.227698 0.000000 21 C 4.716960 3.034812 2.503556 3.719623 1.400221 22 C 5.972934 4.411653 3.775475 2.453559 2.420869 23 C 6.316492 5.202775 4.266841 1.435474 2.792224 24 C 5.538426 4.939311 3.764782 2.453877 2.420967 25 C 4.155796 3.756616 2.486839 3.720226 1.399830 26 C 3.866639 6.243157 5.748860 10.259918 6.750092 27 C 4.882329 7.241214 6.555591 10.499962 7.364983 28 C 6.138012 8.535032 7.909620 11.835944 8.746526 29 C 6.585713 8.991338 8.551655 12.881140 9.539872 30 C 5.874085 8.213821 7.955406 12.695063 9.080218 31 C 4.527647 6.847980 6.598216 11.452122 7.747518 32 H 6.810197 8.018036 7.115470 8.891186 7.194577 33 H 5.698022 7.609637 7.193140 11.233460 8.048876 34 H 2.454453 4.196818 3.177027 7.072823 3.773540 35 H 2.120026 4.267148 4.329060 9.790258 5.699079 36 H 3.489791 1.079773 2.208706 6.611302 2.939971 37 H 4.822904 2.753582 2.729189 4.584789 2.161087 38 H 6.859611 5.077231 4.648682 2.675221 3.403699 39 H 6.179886 5.875677 4.633391 2.675745 3.403952 40 H 3.778462 4.022958 2.686431 4.593750 2.150872 41 H 4.904313 7.144016 6.284319 9.742267 6.906672 42 H 7.650925 10.059158 9.629516 13.899862 10.611798 43 H 6.517584 8.772664 8.654735 13.586593 9.854610 44 H 3.356843 5.096091 4.951582 9.788437 6.059753 45 H 2.578881 3.930223 3.508520 8.030287 4.423047 46 H 2.771850 4.806205 4.202763 8.590893 5.103222 47 H 2.697496 4.501183 4.416732 9.468313 5.611628 48 H 3.440349 5.716565 5.412655 10.250042 6.538695 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407645 1.399659 0.000000 24 C 2.789118 2.426574 1.399110 0.000000 25 C 2.414320 2.789102 2.407619 1.386127 0.000000 26 C 8.006314 9.043044 8.998974 7.905706 6.703376 27 C 8.679751 9.582223 9.339071 8.133327 7.057947 28 C 10.062951 10.965559 10.699680 9.473821 8.422816 29 C 10.818798 11.821089 11.682110 10.511742 9.379253 30 C 10.293939 11.396740 11.420329 10.344063 9.121997 31 C 8.937373 10.064579 10.148288 9.122614 7.868177 32 H 7.952385 8.385719 8.110091 7.361509 6.873533 33 H 9.046327 10.004353 10.066175 9.180971 8.133744 34 H 5.092772 5.979268 5.819168 4.710014 3.527855 35 H 6.793355 8.061482 8.385843 7.534765 6.162479 36 H 2.942561 4.261880 5.272311 5.281328 4.281178 37 H 1.084411 2.133433 3.385713 3.873292 3.401899 38 H 2.146909 1.083867 2.157467 3.408322 3.872943 39 H 3.873093 3.408434 2.156911 1.083982 2.147662 40 H 3.395598 3.872654 3.390811 2.142503 1.083569 41 H 8.240139 9.027688 8.652593 7.394108 6.420557 42 H 11.896816 12.887972 12.721011 11.531009 10.420430 43 H 11.021299 12.176270 12.283241 11.253339 9.998543 44 H 6.997100 8.149464 8.469869 7.717825 6.493626 45 H 5.341420 6.429048 6.724785 6.024305 4.851381 46 H 6.461960 7.449078 7.319475 6.159749 4.928280 47 H 6.816971 7.974463 8.117326 7.144777 5.828459 48 H 7.844289 8.946441 8.938375 7.824968 6.542862 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405800 1.385322 0.000000 29 C 2.825145 2.428876 1.384964 0.000000 30 C 2.442995 2.785983 2.380797 1.390394 0.000000 31 C 1.394875 2.378972 2.720550 2.394032 1.384297 32 H 5.561782 5.495297 6.273851 7.041681 7.094722 33 H 3.048247 3.539798 3.914653 3.897820 3.446167 34 H 3.196837 3.609062 4.993433 5.876959 5.635023 35 H 2.758273 4.039981 4.998523 5.055489 4.099277 36 H 7.296785 8.316390 9.605165 10.031081 9.209072 37 H 8.304764 9.118887 10.487671 11.129110 10.479929 38 H 10.014361 10.598342 11.982544 12.807929 12.337860 39 H 8.132921 8.176144 9.463644 10.594395 10.568316 40 H 5.898923 6.138713 7.481881 8.487250 8.321023 41 H 2.145982 1.081633 2.146040 3.402911 3.867510 42 H 3.908121 3.404804 2.147615 1.083160 2.162273 43 H 3.410089 3.868882 3.377354 2.162256 1.083392 44 H 2.752038 3.992066 4.927511 4.986687 4.058174 45 H 3.461344 4.469240 5.690129 6.121504 5.430736 46 H 3.332340 3.678424 4.770859 5.476389 5.248576 47 H 4.010343 4.743126 5.667006 5.990330 5.425992 48 H 2.668856 3.205908 3.956890 4.271315 3.876135 31 32 33 34 35 31 C 0.000000 32 H 6.402536 0.000000 33 H 2.984569 4.162576 0.000000 34 H 4.434897 5.021263 4.936401 0.000000 35 H 2.823640 7.125717 4.719568 3.491895 0.000000 36 H 7.845596 8.831789 8.538718 5.236977 5.212242 37 H 9.101245 8.410133 9.218410 5.623226 6.806159 38 H 10.991083 9.132040 10.836335 6.999980 8.928301 39 H 9.423286 7.409542 9.460688 4.996471 8.072328 40 H 7.125181 6.520961 7.561045 2.753211 5.623830 41 H 3.366997 5.156224 4.121750 3.169288 4.522504 42 H 3.386795 7.800511 4.659849 6.930343 6.062811 43 H 2.135568 7.887466 3.963368 6.556607 4.571944 44 H 2.821004 5.160825 2.697693 3.633204 2.563402 45 H 4.113611 4.604365 3.797353 2.539250 3.069984 46 H 4.259076 7.388514 6.178405 2.649074 3.061377 47 H 4.433052 8.585731 6.758509 3.890595 2.512776 48 H 3.077170 7.833825 5.640361 3.743964 2.474058 36 37 38 39 40 36 H 0.000000 37 H 2.336557 0.000000 38 H 4.726897 2.457514 0.000000 39 H 6.291717 4.957232 4.303254 0.000000 40 H 4.747351 4.297990 4.956503 2.472228 0.000000 41 H 8.219750 8.790793 10.066116 7.334427 5.456615 42 H 11.095013 12.212182 13.879312 11.572916 9.508734 43 H 9.718844 11.123566 13.085608 11.530010 9.239120 44 H 5.986226 7.000393 8.945717 8.242502 6.075902 45 H 4.835781 5.446913 7.241110 6.598939 4.560917 46 H 5.817090 6.899460 8.476069 6.381004 4.040873 47 H 5.393174 7.007461 8.908361 7.555796 5.157610 48 H 6.714390 8.125951 9.936979 8.086073 5.700417 41 42 43 44 45 41 H 0.000000 42 H 4.287854 0.000000 43 H 4.950492 2.518638 0.000000 44 H 4.474807 5.983615 4.538019 0.000000 45 H 4.538572 7.176661 6.087171 1.772029 0.000000 46 H 3.518015 6.436326 6.083042 4.762065 4.410768 47 H 4.911965 6.909856 6.006474 4.907647 4.852685 48 H 3.563859 5.172606 4.574396 4.424428 4.755989 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774566 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729757 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4857045440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4432489008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000100 -0.000026 0.000046 Rot= 1.000000 0.000001 0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 2151 333. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2929 902. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 0.000001709 0.000000812 0.000000856 2 9 0.000000426 0.000002403 0.000002370 3 9 -0.000003709 0.000000278 0.000000690 4 8 -0.000004205 0.000003202 -0.000001484 5 7 0.000008872 0.000000649 0.000003533 6 7 -0.000002605 -0.000007525 -0.000003125 7 7 0.000002699 0.000000265 -0.000005905 8 7 0.000002328 -0.000002140 0.000003160 9 7 -0.000000101 -0.000003943 -0.000002232 10 6 -0.000004853 -0.000000012 0.000002408 11 6 0.000003242 0.000000445 0.000001316 12 6 0.000002480 0.000002827 0.000001633 13 6 0.000005470 -0.000001998 -0.000001259 14 6 -0.000002594 -0.000000683 0.000000118 15 6 0.000001386 0.000000944 0.000000504 16 6 -0.000004217 0.000003186 -0.000000098 17 6 0.000001656 0.000001222 0.000000762 18 6 -0.000000195 0.000001756 -0.000000657 19 6 0.000002140 -0.000002103 0.000001189 20 6 0.000001491 -0.000001065 -0.000000673 21 6 0.000000240 -0.000000937 -0.000001886 22 6 0.000000170 -0.000000318 0.000000325 23 6 -0.000000900 -0.000002351 -0.000002118 24 6 0.000000350 -0.000002379 -0.000002209 25 6 -0.000004121 0.000001476 0.000000154 26 6 -0.000002635 0.000000997 0.000000895 27 6 -0.000002411 0.000001548 0.000001252 28 6 0.000002464 -0.000000981 -0.000003130 29 6 -0.000000670 0.000000247 0.000002021 30 6 -0.000001458 0.000001850 0.000000713 31 6 0.000001362 -0.000000987 0.000001826 32 1 0.000001925 -0.000002551 -0.000001168 33 1 0.000001487 -0.000000684 -0.000000167 34 1 0.000000132 -0.000001823 0.000000097 35 1 -0.000000010 0.000002112 0.000000203 36 1 -0.000000478 0.000001493 0.000000282 37 1 0.000000947 0.000000059 -0.000000225 38 1 0.000001213 -0.000001379 -0.000000701 39 1 -0.000001421 -0.000002175 -0.000001266 40 1 -0.000001564 -0.000001167 -0.000000741 41 1 -0.000000643 -0.000000915 -0.000001047 42 1 -0.000000765 0.000001065 -0.000000118 43 1 0.000000464 0.000001997 0.000000756 44 1 0.000001287 0.000002177 0.000000052 45 1 0.000001436 -0.000000768 0.000000412 46 1 -0.000002954 0.000001056 -0.000000038 47 1 -0.000002759 0.000002192 0.000001454 48 1 -0.000002110 0.000002624 0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008872 RMS 0.000002137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007716 RMS 0.000001167 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= -1.51D-08 DEPred=-1.62D-08 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.05D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00139 0.00207 0.00303 0.00345 0.00495 Eigenvalues --- 0.00738 0.00792 0.00952 0.01215 0.01310 Eigenvalues --- 0.01672 0.01747 0.01856 0.01863 0.01954 Eigenvalues --- 0.02042 0.02059 0.02131 0.02133 0.02155 Eigenvalues --- 0.02175 0.02199 0.02223 0.02238 0.02273 Eigenvalues --- 0.02329 0.02363 0.02423 0.02565 0.02598 Eigenvalues --- 0.02693 0.02944 0.03554 0.04192 0.04349 Eigenvalues --- 0.04653 0.04945 0.05202 0.05351 0.05534 Eigenvalues --- 0.05696 0.05785 0.06082 0.06576 0.07032 Eigenvalues --- 0.07368 0.07706 0.08256 0.08849 0.12007 Eigenvalues --- 0.12748 0.13180 0.13550 0.14260 0.14642 Eigenvalues --- 0.15221 0.15530 0.15707 0.15782 0.15930 Eigenvalues --- 0.15937 0.15983 0.16041 0.16275 0.17359 Eigenvalues --- 0.17856 0.17916 0.19291 0.19985 0.20981 Eigenvalues --- 0.21515 0.21738 0.21990 0.22479 0.22589 Eigenvalues --- 0.23114 0.23247 0.23985 0.24171 0.24705 Eigenvalues --- 0.24942 0.25236 0.25810 0.26148 0.27127 Eigenvalues --- 0.27908 0.28770 0.29622 0.29937 0.30700 Eigenvalues --- 0.31184 0.32777 0.33434 0.34215 0.34458 Eigenvalues --- 0.34583 0.34692 0.34932 0.35067 0.35256 Eigenvalues --- 0.35332 0.35464 0.35524 0.35586 0.35600 Eigenvalues --- 0.35781 0.35890 0.36111 0.36491 0.36712 Eigenvalues --- 0.37240 0.37634 0.38808 0.40139 0.40618 Eigenvalues --- 0.42269 0.42756 0.43477 0.43934 0.45121 Eigenvalues --- 0.45493 0.46040 0.46830 0.47171 0.47678 Eigenvalues --- 0.48431 0.48797 0.49279 0.49923 0.50277 Eigenvalues --- 0.51941 0.52956 0.53716 0.54500 0.59211 Eigenvalues --- 0.63092 0.66143 1.27521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 117 116 115 114 113 RFO step: Lambda=-6.28732073D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06209 0.01035 0.06727 0.00572 0.85457 Iteration 1 RMS(Cart)= 0.00013615 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 3.27561 0.00000 -0.00001 0.00000 -0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54119 0.00000 -0.00001 0.00000 -0.00001 2.54118 R5 2.65381 0.00000 -0.00001 0.00000 -0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55556 -0.00001 -0.00002 0.00000 -0.00002 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 -0.00001 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46210 0.00000 0.00001 0.00000 0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00001 0.00000 0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 -0.00001 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71265 0.00000 0.00001 0.00000 0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 -0.00001 0.00000 -0.00001 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 -0.00001 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86092 0.00000 0.00000 0.00000 0.00001 1.86093 A3 1.91278 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11269 0.00000 -0.00001 0.00000 -0.00001 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78830 0.00000 -0.00001 0.00000 -0.00001 1.78829 A7 1.78570 0.00000 -0.00001 0.00000 -0.00001 1.78569 A8 1.95775 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00001 0.00000 0.00001 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 -0.00001 2.14436 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95452 0.00000 -0.00001 0.00000 -0.00001 1.95451 A16 1.90090 0.00000 0.00000 0.00000 0.00001 1.90091 A17 1.86004 0.00000 0.00000 0.00000 -0.00001 1.86003 A18 1.93121 0.00000 0.00001 0.00000 0.00001 1.93122 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89717 0.00000 0.00001 0.00000 0.00001 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91366 A22 1.92943 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00001 0.00000 0.00001 1.86952 A24 1.91509 0.00000 0.00001 0.00000 0.00001 1.91509 A25 1.90806 0.00000 -0.00001 0.00000 -0.00001 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92665 0.00000 0.00001 0.00000 0.00000 1.92666 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00001 1.88991 A33 1.92271 0.00000 0.00001 0.00000 0.00001 1.92272 A34 1.92545 0.00000 -0.00001 0.00000 -0.00001 1.92544 A35 1.92875 0.00000 -0.00001 0.00000 -0.00001 1.92873 A36 1.89872 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00001 0.00000 0.00001 1.89658 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 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0.00000 -0.00872 D124 -3.13978 0.00000 0.00001 0.00000 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000679 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-8.038148D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992877 7.927248 6.676620 2 9 0 -2.008225 10.811962 2.835781 3 9 0 2.410646 9.471188 -0.001265 4 8 0 1.072961 8.393577 4.469784 5 7 0 1.117565 11.168650 5.085050 6 7 0 2.150442 10.905438 5.917329 7 7 0 2.702105 12.547873 4.464184 8 7 0 -0.511192 7.358224 6.486006 9 7 0 3.789627 4.282774 11.979339 10 6 0 3.071523 11.757048 5.506398 11 6 0 1.466705 12.143131 4.227413 12 6 0 -0.104996 10.395910 5.144843 13 6 0 -0.064662 9.168950 4.192744 14 6 0 -1.365137 8.319001 4.371657 15 6 0 -1.373273 7.103724 3.433128 16 6 0 -1.499134 7.858969 5.799892 17 6 0 -2.209192 7.235603 8.040154 18 6 0 -0.890802 7.007285 7.765124 19 6 0 2.997910 4.745129 11.268974 20 6 0 0.109870 6.429488 8.681377 21 6 0 -0.108324 6.399025 10.064155 22 6 0 0.832867 5.844351 10.916438 23 6 0 2.017672 5.317006 10.389947 24 6 0 2.251550 5.349814 9.010912 25 6 0 1.300922 5.903309 8.167526 26 6 0 0.061701 9.652643 2.750726 27 6 0 1.187188 9.326279 1.996231 28 6 0 1.312094 9.800857 0.700741 29 6 0 0.351371 10.601335 0.105448 30 6 0 -0.777130 10.933123 0.846798 31 6 0 -0.900395 10.457874 2.141101 32 1 0 4.041861 11.814043 5.979013 33 1 0 0.798916 12.522165 3.467261 34 1 0 0.906301 7.948050 5.319926 35 1 0 -2.219958 8.956337 4.135343 36 1 0 -2.757673 7.021918 8.945370 37 1 0 -1.011581 6.826160 10.485616 38 1 0 0.658264 5.826221 11.985995 39 1 0 3.170439 4.941495 8.606023 40 1 0 1.475882 5.925093 7.098397 41 1 0 1.960857 8.706598 2.429087 42 1 0 0.483684 10.955179 -0.909701 43 1 0 -1.560756 11.556276 0.432855 44 1 0 -0.945938 11.045314 4.899813 45 1 0 -0.211073 10.061050 6.177039 46 1 0 -0.493699 6.482379 3.614201 47 1 0 -2.269533 6.501850 3.599624 48 1 0 -1.364736 7.426093 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903382 0.000000 3 F 8.727884 5.419680 0.000000 4 O 4.649584 4.244086 4.789669 0.000000 5 N 5.471336 3.867428 5.515799 2.842811 0.000000 6 N 5.991650 5.176793 6.095452 3.092862 1.352333 7 N 7.660149 5.277527 5.430578 4.462322 2.190548 8 N 2.553211 5.243430 7.422024 2.765258 4.374343 9 N 9.348978 12.643181 13.128446 8.981781 10.103783 10 C 7.267307 5.816290 5.999689 4.047438 2.083674 11 C 6.607584 3.972882 5.090385 3.777954 1.344267 12 C 4.096399 3.021117 5.802241 2.419220 1.447535 13 C 4.035580 2.884142 4.879366 1.404329 2.488508 14 C 2.848836 2.997888 5.891224 2.441212 3.846198 15 C 3.717734 3.809333 5.631873 2.953377 5.045468 16 C 1.733373 4.214889 7.179070 2.944600 4.279264 17 C 1.718069 6.317929 9.539663 4.986079 5.938755 18 C 2.539664 6.326344 8.791313 4.078902 5.341656 19 C 8.191772 11.531981 12.235146 7.952709 9.112531 20 C 3.986148 7.606799 9.483342 4.745809 6.033960 21 C 4.704414 8.679461 10.821095 6.055631 7.003115 22 C 6.078720 9.901817 11.612045 6.936537 7.901538 23 C 6.760752 10.171913 11.197720 6.738404 7.949456 24 C 6.292544 9.279709 9.911124 5.592442 7.110356 25 C 4.975524 7.966983 8.982783 4.463932 6.104022 26 C 5.264986 2.373994 3.622696 2.358613 2.976944 27 C 6.429330 3.622536 2.346878 2.646025 3.597219 28 C 7.599626 4.074954 1.344734 4.030299 4.596832 29 C 7.843153 3.614800 2.351432 4.943917 5.070044 30 C 6.923269 2.342292 3.608099 4.795640 4.648454 31 C 5.599418 1.354713 4.065252 3.684864 3.639258 32 H 8.067303 6.891126 6.626731 4.774068 3.125254 33 H 6.766901 3.347179 4.892526 4.257393 2.133256 34 H 4.128516 4.781990 5.735684 0.974172 3.236057 35 H 2.848599 2.275310 6.230497 3.357360 4.115255 36 H 2.454011 7.228636 10.618509 6.048643 6.864031 37 H 4.432423 8.683311 11.343830 6.556855 7.249592 38 H 6.777508 10.756124 12.651128 7.953410 8.739311 39 H 7.115039 9.725052 9.756065 5.781414 7.442379 40 H 4.914909 7.361412 7.990856 3.628411 5.628219 41 H 6.571789 4.511271 2.587184 2.247395 3.718465 42 H 8.877336 4.500972 2.596280 5.987312 6.031949 43 H 7.362433 2.555051 4.506449 5.765061 5.382060 44 H 4.131506 2.333052 6.145331 3.360445 2.075469 45 H 3.541346 3.867510 6.737417 2.709969 2.045604 46 H 4.208556 4.652420 5.517228 2.615172 5.169208 47 H 3.467403 4.385065 6.609648 3.938030 5.954657 48 H 4.613139 3.475243 4.914455 3.347508 5.237779 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471064 6.430047 0.000000 9 N 9.126586 11.223730 7.624444 0.000000 10 C 1.320036 1.359442 5.757181 9.913598 0.000000 11 C 2.203451 1.321396 5.648775 11.281557 2.088134 12 C 2.437900 3.601953 3.345332 9.962372 3.474722 13 C 3.300950 4.375592 2.955870 9.968014 4.273125 14 C 4.630125 5.868081 2.474427 10.036909 5.726409 15 C 5.748117 6.878266 3.182454 10.375500 6.760775 16 C 4.755435 6.435864 1.302892 8.885141 6.014321 17 C 6.081158 8.070230 2.305128 7.760296 7.399280 18 C 5.278173 7.382635 1.379640 6.862141 6.584992 19 C 8.204127 10.357388 6.482194 1.159830 9.076327 20 C 5.642519 7.870135 2.463315 5.387536 6.872756 21 C 6.527324 8.778755 3.726328 4.831197 7.719650 22 C 7.234756 9.490145 4.871040 3.508662 8.321064 23 C 7.159086 9.373823 5.079614 2.595309 8.150693 24 C 6.359673 8.525714 4.247541 3.509389 7.348920 25 C 5.550348 7.734874 2.868456 4.832154 6.669549 26 C 3.994960 4.276684 4.420959 11.309298 4.591435 27 C 4.335506 4.331794 5.188046 11.483557 4.666972 28 C 5.397751 4.862276 6.539123 12.798210 5.478741 29 C 6.091560 5.321047 7.209251 13.882907 6.156717 30 C 5.855060 5.272378 6.682163 13.748305 6.099414 31 C 4.875225 4.768943 5.351402 12.526735 5.365557 32 H 2.099246 2.151316 6.390748 9.632629 1.080819 33 H 3.231603 2.148637 6.123356 12.218321 3.147733 34 H 3.263575 5.011545 1.927933 8.129920 4.385365 35 H 5.106355 6.101964 3.316544 10.930945 6.141949 36 H 6.952723 8.968076 3.347873 7.718485 8.259995 37 H 6.892615 9.098742 4.065754 5.634858 8.110364 38 H 8.053183 10.292499 5.827911 3.491089 9.109540 39 H 6.621033 8.673589 4.887684 3.492359 7.487938 40 H 5.162730 7.232144 2.525341 5.645726 6.252378 41 H 4.127792 4.409814 4.938394 10.682787 4.473104 42 H 7.027723 6.027993 8.283981 14.885483 6.964641 43 H 6.654024 5.950366 7.440824 14.657821 6.873074 44 H 3.262281 3.969342 4.037283 10.875533 4.124865 45 H 2.521347 4.195803 2.736933 9.113767 3.755210 46 H 5.644407 6.908390 3.002445 9.651978 6.641788 47 H 6.655788 7.875217 3.486594 10.576263 7.731738 48 H 6.075163 6.861193 4.184994 11.331908 6.939190 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345451 1.553560 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838835 3.921349 2.560203 1.535513 0.000000 16 C 5.442696 2.967958 2.521246 1.506466 2.487530 17 C 7.220322 4.774726 4.810343 3.917149 4.684105 18 C 6.667095 4.355013 4.256430 3.668953 4.359847 19 C 10.327565 8.891812 8.889463 8.909642 9.277429 20 C 7.370517 5.318434 5.261457 4.931490 5.495309 21 C 8.339247 6.338354 6.492138 6.137624 6.787283 22 C 9.209747 7.409965 7.554242 7.334118 7.902721 23 C 9.212837 7.603426 7.588076 7.528292 7.942807 24 C 8.345478 6.779593 6.570036 6.589324 6.879478 25 C 7.381555 5.594343 5.322416 5.229919 5.568377 26 C 3.218256 2.512376 1.526219 2.538087 3.003633 27 C 3.604298 3.567578 2.533092 3.629273 3.682443 28 C 4.236457 4.702369 3.806423 4.779026 4.685261 29 C 4.540012 5.064186 4.350954 5.133808 5.126513 30 C 4.234085 4.383328 3.849062 4.427643 4.659270 31 C 3.577143 3.107888 2.563009 3.125083 3.625365 32 H 3.131745 4.461319 5.201039 6.635853 7.615268 33 H 1.080481 2.855223 3.537816 4.813278 5.837729 34 H 4.371081 2.654316 1.924553 2.489227 3.077230 35 H 4.873973 2.750367 2.166518 1.092135 2.154567 36 H 8.144404 5.732758 5.869370 4.953830 5.684018 37 H 8.577714 6.487592 6.781264 6.303496 7.067208 38 H 10.037556 8.262323 8.510653 8.263550 8.883169 39 H 8.598750 7.242850 6.914787 7.064620 7.216605 40 H 6.848842 5.128718 4.619383 4.608394 4.789681 41 H 3.909977 3.807474 2.725249 3.871182 3.833240 42 H 5.363534 6.108750 5.433806 6.185492 6.094437 43 H 4.889641 5.066411 4.698339 5.102193 5.372338 44 H 2.734625 1.090390 2.190283 2.808462 4.227282 45 H 3.309236 1.090326 2.180529 2.761523 4.198278 46 H 6.021904 4.220151 2.781447 2.169406 1.092019 47 H 6.795414 4.715572 3.510936 2.171636 1.092362 48 H 5.800456 4.242458 2.824763 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735002 6.613747 5.702315 0.000000 20 C 3.596563 2.537526 1.474691 4.227706 0.000000 21 C 4.716962 3.034813 2.503557 3.719630 1.400219 22 C 5.972936 4.411657 3.775477 2.453565 2.420870 23 C 6.316495 5.202780 4.266844 1.435478 2.792228 24 C 5.538424 4.939311 3.764781 2.453883 2.420968 25 C 4.155792 3.756611 2.486834 3.720233 1.399825 26 C 3.866637 6.243163 5.748858 10.259901 6.750086 27 C 4.882332 7.241225 6.555602 10.499972 7.364998 28 C 6.138019 8.535044 7.909634 11.835959 8.746543 29 C 6.585714 8.991340 8.551657 12.881135 9.539873 30 C 5.874084 8.213820 7.955399 12.695037 9.080205 31 C 4.527642 6.847978 6.598204 11.452087 7.747498 32 H 6.810090 8.017861 7.115215 8.890616 7.194217 33 H 5.698034 7.609718 7.193099 11.233191 8.048757 34 H 2.454469 4.196847 3.177045 7.072814 3.773551 35 H 2.120030 4.267153 4.329061 9.790255 5.699077 36 H 3.489786 1.079772 2.208710 6.611327 2.939978 37 H 4.822904 2.753579 2.729188 4.584796 2.161083 38 H 6.859614 5.077236 4.648685 2.675223 3.403700 39 H 6.179882 5.875676 4.633387 2.675750 3.403951 40 H 3.778454 4.022948 2.686421 4.593756 2.150866 41 H 4.904318 7.144033 6.284339 9.742295 6.906700 42 H 7.650929 10.059161 9.629521 13.899862 10.611804 43 H 6.517588 8.772667 8.654729 13.586560 9.854596 44 H 3.356928 5.096220 4.951640 9.788385 6.059770 45 H 2.578857 3.930246 3.508494 8.030217 4.423003 46 H 2.771848 4.806175 4.202782 8.590979 5.103269 47 H 2.697492 4.501148 4.416758 9.468419 5.611685 48 H 3.440341 5.716540 5.412663 10.250102 6.538722 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414314 2.789099 2.407621 1.386129 0.000000 26 C 8.006322 9.043044 8.998959 7.905676 6.703349 27 C 8.679780 9.582248 9.339081 8.133320 7.057941 28 C 10.062981 10.965586 10.699695 9.473822 8.422819 29 C 10.818807 11.821093 11.682106 10.511729 9.379242 30 C 10.293932 11.396726 11.420306 10.344033 9.121973 31 C 8.937361 10.064558 10.148255 9.122573 7.868141 32 H 7.952035 8.385287 8.109573 7.360970 6.873071 33 H 9.046267 10.004229 10.065945 9.180677 8.133495 34 H 5.092805 5.979289 5.819162 4.709979 3.527820 35 H 6.793354 8.061479 8.385839 7.534757 6.162472 36 H 2.942571 4.261895 5.272329 5.281340 4.281182 37 H 1.084411 2.133435 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395591 3.872651 3.390812 2.142503 1.083569 41 H 8.240187 9.027732 8.652621 7.394114 6.420562 42 H 11.896829 12.887981 12.721012 11.531003 10.420427 43 H 11.021286 12.176249 12.283212 11.253307 9.998518 44 H 6.997145 8.149476 8.469833 7.717759 6.493577 45 H 5.341410 6.429018 6.724719 6.024209 4.851286 46 H 6.461994 7.449129 7.319550 6.159837 4.928362 47 H 6.817005 7.974519 8.117417 7.144888 5.828561 48 H 7.844307 8.946472 8.938425 7.825026 6.542913 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384965 0.000000 30 C 2.442992 2.785981 2.380801 1.390394 0.000000 31 C 1.394872 2.378970 2.720554 2.394031 1.384297 32 H 5.561939 5.495515 6.274129 7.041956 7.094951 33 H 3.048125 3.539545 3.914397 3.897650 3.446129 34 H 3.196838 3.609067 4.993439 5.876959 5.635023 35 H 2.758255 4.039963 4.998510 5.055473 4.099265 36 H 7.296794 8.316402 9.605177 10.031082 9.209069 37 H 8.304785 9.118927 10.487710 11.129127 10.479930 38 H 10.014369 10.598376 11.982579 12.807939 12.337850 39 H 8.132876 8.176122 9.463632 10.594371 10.568277 40 H 5.898879 6.138690 7.481870 8.487232 8.320993 41 H 2.145984 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410089 3.868879 3.377354 2.162253 1.083391 44 H 2.751989 3.992005 4.927432 4.986588 4.058080 45 H 3.461333 4.469249 5.690130 6.121476 5.430691 46 H 3.332362 3.678448 4.770895 5.476431 5.248617 47 H 4.010334 4.743120 5.667012 5.990341 5.426003 48 H 2.668839 3.205887 3.956888 4.271330 3.876158 31 32 33 34 35 31 C 0.000000 32 H 6.402707 0.000000 33 H 2.984570 4.162574 0.000000 34 H 4.434895 5.021159 4.936236 0.000000 35 H 2.823625 7.125726 4.719646 3.491901 0.000000 36 H 7.845594 8.831614 8.538836 5.237010 5.212243 37 H 9.101243 8.409859 9.218442 5.623278 6.806158 38 H 10.991068 9.131625 10.836248 7.000012 8.928299 39 H 9.423234 7.408946 9.460314 4.996411 8.072317 40 H 7.125137 6.520506 7.560740 2.753132 5.623821 41 H 3.366996 5.156429 4.121463 3.169295 4.522487 42 H 3.386794 7.800811 4.659680 6.930344 6.062797 43 H 2.135572 7.887688 3.963410 6.556609 4.571941 44 H 2.820930 5.160791 2.697741 3.633227 2.563467 45 H 4.113566 4.604307 3.797375 2.539279 3.069940 46 H 4.259106 7.388524 6.178306 2.649092 3.061377 47 H 4.433052 8.585720 6.758483 3.890611 2.512759 48 H 3.077179 7.833882 5.640286 3.743956 2.474042 36 37 38 39 40 36 H 0.000000 37 H 2.336560 0.000000 38 H 4.726915 2.457520 0.000000 39 H 6.291727 4.957229 4.303252 0.000000 40 H 4.747349 4.297981 4.956500 2.472230 0.000000 41 H 8.219770 8.790852 10.066172 7.334414 5.456595 42 H 11.095015 12.212201 13.879325 11.572901 9.508725 43 H 9.718844 11.123560 13.085589 11.529969 9.239093 44 H 5.986371 7.000483 8.945747 8.242401 6.075825 45 H 4.835820 5.446940 7.241098 6.598820 4.560796 46 H 5.817047 6.899472 8.476114 6.381106 4.040970 47 H 5.393120 7.007460 8.908406 7.555927 5.157732 48 H 6.714353 8.125951 9.937005 8.086142 5.700478 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474767 5.983509 4.537928 0.000000 45 H 4.538608 7.176631 6.087117 1.772036 0.000000 46 H 3.518025 6.436374 6.083092 4.762111 4.410772 47 H 4.911952 6.909873 6.006497 4.907694 4.852652 48 H 3.563822 5.172629 4.574434 4.424435 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319490 0.0729771 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 3126.4901662356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4477105793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000058 -0.000029 0.000029 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2954 903. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 0.000001514 0.000000759 2 9 0.000000448 0.000001734 0.000001509 3 9 -0.000001606 -0.000000332 -0.000000599 4 8 -0.000000426 -0.000000002 -0.000000836 5 7 0.000001717 -0.000000506 0.000000635 6 7 0.000001308 -0.000001585 -0.000000665 7 7 0.000002325 -0.000001060 -0.000000425 8 7 -0.000000628 0.000000242 -0.000000051 9 7 -0.000000238 -0.000002950 -0.000001956 10 6 0.000001760 -0.000001628 -0.000000690 11 6 0.000001715 -0.000000607 0.000000270 12 6 0.000000925 0.000000707 0.000000667 13 6 0.000000220 0.000000038 0.000000783 14 6 -0.000000232 0.000001488 0.000000750 15 6 -0.000001839 0.000001220 0.000000103 16 6 -0.000000595 0.000001608 0.000000907 17 6 0.000000253 0.000001494 0.000001287 18 6 -0.000000235 0.000000324 0.000000203 19 6 0.000000012 -0.000002804 -0.000001532 20 6 0.000000122 -0.000000456 -0.000000480 21 6 0.000000498 -0.000000609 0.000000315 22 6 0.000000137 -0.000001003 -0.000000594 23 6 -0.000000086 -0.000001651 -0.000001139 24 6 -0.000000635 -0.000001573 -0.000001420 25 6 -0.000000410 -0.000000942 -0.000000814 26 6 0.000000361 -0.000000026 0.000000330 27 6 -0.000000901 -0.000000052 -0.000000156 28 6 -0.000001257 0.000000122 -0.000000153 29 6 -0.000000199 0.000000506 0.000000101 30 6 -0.000000374 0.000001507 0.000000793 31 6 -0.000000705 0.000001693 0.000000650 32 1 0.000002186 -0.000002350 -0.000000894 33 1 0.000001662 0.000000101 0.000000281 34 1 -0.000000524 -0.000000473 -0.000000267 35 1 -0.000000406 0.000001850 0.000000978 36 1 0.000000321 0.000001315 0.000000996 37 1 0.000000954 0.000000101 0.000000302 38 1 0.000000858 -0.000001114 -0.000000536 39 1 -0.000000981 -0.000002331 -0.000001678 40 1 -0.000000959 -0.000001109 -0.000000780 41 1 -0.000001118 -0.000000430 -0.000000605 42 1 -0.000001019 0.000000855 0.000000338 43 1 -0.000000123 0.000001946 0.000001156 44 1 0.000001482 0.000000802 0.000000834 45 1 0.000001180 0.000000291 0.000000183 46 1 -0.000001871 0.000000793 0.000000112 47 1 -0.000001902 0.000001911 0.000000638 48 1 -0.000001823 0.000001432 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002950 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000556 RMS 0.000000151 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= -9.99D-10 DEPred=-8.04D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00186 0.00282 0.00299 0.00431 0.00621 Eigenvalues --- 0.00712 0.00843 0.01037 0.01219 0.01447 Eigenvalues --- 0.01619 0.01833 0.01875 0.01905 0.01974 Eigenvalues --- 0.02032 0.02088 0.02119 0.02158 0.02168 Eigenvalues --- 0.02189 0.02211 0.02229 0.02243 0.02261 Eigenvalues --- 0.02359 0.02375 0.02428 0.02529 0.02673 Eigenvalues --- 0.02820 0.02948 0.03718 0.04317 0.04596 Eigenvalues --- 0.04769 0.04988 0.05361 0.05464 0.05554 Eigenvalues --- 0.05651 0.05920 0.06499 0.06586 0.07274 Eigenvalues --- 0.07495 0.08013 0.08246 0.08974 0.12218 Eigenvalues --- 0.12988 0.13597 0.13762 0.14359 0.15017 Eigenvalues --- 0.15329 0.15432 0.15764 0.15854 0.15884 Eigenvalues --- 0.15977 0.16005 0.16036 0.16485 0.17676 Eigenvalues --- 0.17902 0.18572 0.19472 0.20247 0.21352 Eigenvalues --- 0.21680 0.21787 0.22113 0.22306 0.22626 Eigenvalues --- 0.22977 0.23396 0.24004 0.24332 0.24702 Eigenvalues --- 0.25185 0.25585 0.25832 0.26649 0.27796 Eigenvalues --- 0.28479 0.29467 0.29806 0.30495 0.31186 Eigenvalues --- 0.32471 0.33269 0.33700 0.34298 0.34452 Eigenvalues --- 0.34520 0.34676 0.34953 0.35134 0.35213 Eigenvalues --- 0.35441 0.35486 0.35531 0.35559 0.35641 Eigenvalues --- 0.35692 0.35944 0.36135 0.36461 0.36973 Eigenvalues --- 0.37351 0.37643 0.38819 0.39516 0.40789 Eigenvalues --- 0.43004 0.43539 0.43940 0.44607 0.45334 Eigenvalues --- 0.45528 0.46320 0.46996 0.47164 0.47900 Eigenvalues --- 0.48388 0.48673 0.49741 0.50058 0.51333 Eigenvalues --- 0.51995 0.53469 0.53886 0.54926 0.59592 Eigenvalues --- 0.63218 0.66221 1.28084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 118 117 116 115 114 RFO step: Lambda=-1.38868894D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.05196 0.04603 0.00570 -0.09815 -0.00554 Iteration 1 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Maximum Force 0.000001 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=-3.353336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927261 6.676620 2 9 0 -2.008218 10.811962 2.835790 3 9 0 2.410646 9.471192 -0.001269 4 8 0 1.072974 8.393580 4.469785 5 7 0 1.117557 11.168663 5.085047 6 7 0 2.150455 10.905445 5.917297 7 7 0 2.702066 12.547919 4.464175 8 7 0 -0.511187 7.358217 6.486006 9 7 0 3.789604 4.282744 11.979349 10 6 0 3.071516 11.757076 5.506365 11 6 0 1.466666 12.143167 4.227423 12 6 0 -0.104994 10.395909 5.144847 13 6 0 -0.064652 9.168950 4.192747 14 6 0 -1.365125 8.318996 4.371655 15 6 0 -1.373249 7.103715 3.433130 16 6 0 -1.499125 7.858969 5.799891 17 6 0 -2.209185 7.235617 8.040158 18 6 0 -0.890798 7.007285 7.765125 19 6 0 2.997892 4.745102 11.268981 20 6 0 0.109870 6.429481 8.681378 21 6 0 -0.108313 6.399048 10.064160 22 6 0 0.832872 5.844368 10.916444 23 6 0 2.017660 5.316986 10.389951 24 6 0 2.251528 5.349763 9.010914 25 6 0 1.300904 5.903265 8.167525 26 6 0 0.061709 9.652644 2.750729 27 6 0 1.187194 9.326281 1.996231 28 6 0 1.312095 9.800859 0.700740 29 6 0 0.351369 10.601333 0.105448 30 6 0 -0.777130 10.933122 0.846801 31 6 0 -0.900390 10.457875 2.141106 32 1 0 4.041864 11.814074 5.978961 33 1 0 0.798857 12.522208 3.467293 34 1 0 0.906314 7.948049 5.319924 35 1 0 -2.219947 8.956327 4.135335 36 1 0 -2.757666 7.021939 8.945375 37 1 0 -1.011555 6.826215 10.485620 38 1 0 0.658280 5.826263 11.986003 39 1 0 3.170402 4.941414 8.606023 40 1 0 1.475855 5.925026 7.098395 41 1 0 1.960866 8.706604 2.429086 42 1 0 0.483677 10.955175 -0.909701 43 1 0 -1.560758 11.556273 0.432860 44 1 0 -0.945944 11.045304 4.899817 45 1 0 -0.211065 10.061049 6.177042 46 1 0 -0.493679 6.482369 3.614219 47 1 0 -2.269513 6.501844 3.599615 48 1 0 -1.364695 7.426079 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903367 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649584 4.244084 4.789669 0.000000 5 N 5.471323 3.867410 5.515804 2.842819 0.000000 6 N 5.991653 5.176773 6.095424 3.092850 1.352332 7 N 7.660134 5.277496 5.430595 4.462343 2.190547 8 N 2.553210 5.243428 7.422028 2.765264 4.374356 9 N 9.348976 12.643185 13.128470 8.981794 10.103818 10 C 7.267305 5.816263 5.999670 4.047441 2.083674 11 C 6.607561 3.972854 5.090421 3.777980 1.344267 12 C 4.096383 3.021110 5.802245 2.419222 1.447535 13 C 4.035574 2.884141 4.879366 1.404329 2.488508 14 C 2.848835 2.997888 5.891219 2.441212 3.846198 15 C 3.717743 3.809344 5.631865 2.953373 5.045468 16 C 1.733372 4.214883 7.179069 2.944603 4.279265 17 C 1.718070 6.317917 9.539663 4.986081 5.938749 18 C 2.539664 6.326337 8.791316 4.078907 5.341664 19 C 8.191771 11.531984 12.235167 7.952722 9.112565 20 C 3.986148 7.606796 9.483351 4.745817 6.033977 21 C 4.704414 8.679446 10.821094 6.055628 7.003110 22 C 6.078720 9.901806 11.612049 6.936538 7.901542 23 C 6.760750 10.171913 11.197737 6.738415 7.949486 24 C 6.292542 9.279720 9.911152 5.592465 7.110409 25 C 4.975522 7.966994 8.982807 4.463957 6.104073 26 C 5.264979 2.373995 3.622695 2.358612 2.976939 27 C 6.429324 3.622536 2.346878 2.646025 3.597222 28 C 7.599618 4.074954 1.344735 4.030299 4.596833 29 C 7.843141 3.614801 2.351431 4.943917 5.070040 30 C 6.923256 2.342293 3.608099 4.795640 4.648445 31 C 5.599406 1.354713 4.065252 3.684863 3.639246 32 H 8.067309 6.891099 6.626697 4.774065 3.125254 33 H 6.766867 3.347149 4.892595 4.257429 2.133256 34 H 4.128518 4.781989 5.735684 0.974172 3.236070 35 H 2.848597 2.275308 6.230488 3.357360 4.115254 36 H 2.454013 7.228622 10.618509 6.048645 6.864023 37 H 4.432424 8.683284 11.343818 6.556842 7.249563 38 H 6.777508 10.756106 12.651126 7.953404 8.739301 39 H 7.115038 9.725073 9.756105 5.781447 7.442451 40 H 4.914907 7.361434 7.990892 3.628453 5.628293 41 H 6.571787 4.511272 2.587184 2.247396 3.718472 42 H 8.877324 4.500973 2.596279 5.987312 6.031947 43 H 7.362418 2.555052 4.506449 5.765061 5.382049 44 H 4.131479 2.333042 6.145337 3.360446 2.075466 45 H 3.541335 3.867506 6.737420 2.709970 2.045605 46 H 4.208556 4.652435 5.517238 2.615171 5.169214 47 H 3.467421 4.385068 6.609636 3.938030 5.954658 48 H 4.613152 3.475265 4.914434 3.347492 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471084 6.430070 0.000000 9 N 9.126635 11.223801 7.624445 0.000000 10 C 1.320036 1.359443 5.757206 9.913668 0.000000 11 C 2.203451 1.321397 5.648791 11.281607 2.088134 12 C 2.437900 3.601951 3.345335 9.962385 3.474722 13 C 3.300937 4.375595 2.955872 9.968023 4.273119 14 C 4.630122 5.868082 2.474426 10.036911 5.726408 15 C 5.748106 6.878270 3.182448 10.375490 6.760770 16 C 4.755443 6.435868 1.302892 8.885142 6.014330 17 C 6.081170 8.070229 2.305129 7.760294 7.399291 18 C 5.278194 7.382653 1.379639 6.862141 6.585017 19 C 8.204176 10.357454 6.482196 1.159830 9.076395 20 C 5.642551 7.870169 2.463315 5.387535 6.872796 21 C 6.527336 8.778762 3.726325 4.831196 7.719668 22 C 7.234777 9.490166 4.871039 3.508661 8.321094 23 C 7.159130 9.373880 5.079614 2.595309 8.150754 24 C 6.359739 8.525800 4.247545 3.509390 7.349007 25 C 5.550411 7.734952 2.868461 4.832155 6.669628 26 C 3.994937 4.276681 4.420961 11.309309 4.591416 27 C 4.335480 4.331805 5.188049 11.483574 4.666955 28 C 5.397724 4.862283 6.539125 12.798229 5.478720 29 C 6.091534 5.321041 7.209252 13.882923 6.156691 30 C 5.855036 5.272359 6.682163 13.748317 6.099386 31 C 4.875201 4.768923 5.351402 12.526744 5.365532 32 H 2.099247 2.151316 6.390776 9.632717 1.080819 33 H 3.231603 2.148637 6.123369 12.218365 3.147733 34 H 3.263576 5.011570 1.927941 8.129931 4.385379 35 H 5.106355 6.101957 3.316545 10.930949 6.141946 36 H 6.952735 8.968070 3.347873 7.718480 8.260005 37 H 6.892605 9.098718 4.065749 5.634856 8.110354 38 H 8.053190 10.292503 5.827908 3.491086 9.109554 39 H 6.621118 8.673705 4.887689 3.492361 7.488051 40 H 5.162815 7.232249 2.525350 5.645728 6.252480 41 H 4.127767 4.409837 4.938399 10.682807 4.473094 42 H 7.027697 6.027987 8.283981 14.885501 6.964615 43 H 6.654000 5.950339 7.440823 14.657831 6.873044 44 H 3.262286 3.969334 4.037279 10.875542 4.124864 45 H 2.521358 4.195804 2.736938 9.113777 3.755217 46 H 5.644397 6.908408 3.002428 9.651957 6.641789 47 H 6.655785 7.875220 3.486594 10.576259 7.731737 48 H 6.075141 6.861188 4.184987 11.331893 6.939172 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345461 1.553560 0.000000 14 C 4.760686 2.549376 1.563860 0.000000 15 C 5.838844 3.921350 2.560203 1.535514 0.000000 16 C 5.442695 2.967953 2.521245 1.506466 2.487531 17 C 7.220310 4.774713 4.810340 3.917150 4.684110 18 C 6.667102 4.355010 4.256430 3.668952 4.359844 19 C 10.327612 8.891825 8.889471 8.909643 9.277419 20 C 7.370537 5.318437 5.261460 4.931490 5.495302 21 C 8.339242 6.338339 6.492130 6.137621 6.787281 22 C 9.209754 7.409957 7.554237 7.334115 7.902716 23 C 9.212877 7.603436 7.588082 7.528293 7.942797 24 C 8.345545 6.779620 6.570054 6.589328 6.879464 25 C 7.381616 5.594370 5.322434 5.229923 5.568364 26 C 3.218266 2.512376 1.526219 2.538085 3.003634 27 C 3.604327 3.567581 2.533092 3.629269 3.682438 28 C 4.236484 4.702373 3.806422 4.779020 4.685255 29 C 4.540024 5.064188 4.350955 5.133803 5.126510 30 C 4.234080 4.383327 3.849062 4.427639 4.659272 31 C 3.577134 3.107885 2.563009 3.125080 3.625370 32 H 3.131746 4.461320 5.201030 6.635852 7.615260 33 H 1.080481 2.855221 3.537835 4.813282 5.837746 34 H 4.371106 2.654320 1.924553 2.489227 3.077223 35 H 4.873966 2.750370 2.166518 1.092136 2.154568 36 H 8.144387 5.732744 5.869366 4.953832 5.684025 37 H 8.577680 6.487559 6.781245 6.303489 7.067209 38 H 10.037546 8.262305 8.510643 8.263546 8.883166 39 H 8.598843 7.242891 6.914813 7.064626 7.216588 40 H 6.848930 5.128765 4.619415 4.608402 4.789663 41 H 3.910016 3.807478 2.725250 3.871179 3.833234 42 H 5.363548 6.108753 5.433806 6.185486 6.094432 43 H 4.889627 5.066410 4.698339 5.102190 5.372341 44 H 2.734612 1.090390 2.190281 2.808456 4.227279 45 H 3.309231 1.090326 2.180529 2.761526 4.198280 46 H 6.021927 4.220152 2.781452 2.169406 1.092019 47 H 6.795418 4.715572 3.510936 2.171637 1.092362 48 H 5.800461 4.242458 2.824759 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034814 2.503557 3.719630 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243159 5.748858 10.259911 6.750089 27 C 4.882331 7.241224 6.555604 10.499987 7.365004 28 C 6.138016 8.535041 7.909635 11.835975 8.746549 29 C 6.585710 8.991334 8.551655 12.881149 9.539877 30 C 5.874078 8.213812 7.955396 12.695047 9.080206 31 C 4.527638 6.847970 6.598200 11.452095 7.747499 32 H 6.810101 8.017881 7.115248 8.890700 7.194267 33 H 5.698030 7.609695 7.193099 11.233231 8.048771 34 H 2.454474 4.196852 3.177051 7.072825 3.773559 35 H 2.120030 4.267153 4.329062 9.790259 5.699079 36 H 3.489787 1.079773 2.208710 6.611322 2.939976 37 H 4.822900 2.753582 2.729187 4.584796 2.161083 38 H 6.859612 5.077237 4.648685 2.675222 3.403700 39 H 6.179886 5.875673 4.633388 2.675751 3.403951 40 H 3.778459 4.022945 2.686421 4.593757 2.150866 41 H 4.904320 7.144036 6.284344 9.742313 6.906709 42 H 7.650924 10.059155 9.629519 13.899878 10.611807 43 H 6.517582 8.772656 8.654724 13.586569 9.854595 44 H 3.356915 5.096198 4.951629 9.788393 6.059767 45 H 2.578856 3.930235 3.508492 8.030226 4.423006 46 H 2.771842 4.806170 4.202769 8.590958 5.103251 47 H 2.697499 4.501164 4.416764 9.468415 5.611686 48 H 3.440343 5.716548 5.412659 10.250087 6.538714 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006314 9.043040 8.998966 7.905694 6.703367 27 C 8.679776 9.582248 9.339094 8.133344 7.057964 28 C 10.062977 10.965586 10.699708 9.473847 8.422841 29 C 10.818801 11.821091 11.682117 10.511751 9.379262 30 C 10.293923 11.396720 11.420313 10.344051 9.121989 31 C 8.937351 10.064552 10.148261 9.122590 7.868157 32 H 7.952064 8.385330 8.109648 7.361070 6.873160 33 H 9.046253 10.004227 10.065978 9.180738 8.133551 34 H 5.092803 5.979290 5.819172 4.709999 3.527843 35 H 6.793352 8.061479 8.385842 7.534763 6.162478 36 H 2.942574 4.261895 5.272324 5.281334 4.281176 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083982 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240186 9.027736 8.652636 7.394141 6.420588 42 H 11.896822 12.887979 12.721023 11.531025 10.420446 43 H 11.021275 12.176242 12.283218 11.253323 9.998532 44 H 6.997125 8.149462 8.469838 7.717780 6.493597 45 H 5.341394 6.429007 6.724727 6.024234 4.851313 46 H 6.461980 7.449113 7.319528 6.159811 4.928336 47 H 6.817015 7.974526 8.117414 7.144876 5.828549 48 H 7.844302 8.946463 8.938410 7.825008 6.542897 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561914 5.495488 6.274096 7.041921 7.094916 33 H 3.048155 3.539602 3.914456 3.897693 3.446143 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758251 4.039957 4.998500 5.055463 4.099256 36 H 7.296789 8.316401 9.605174 10.031075 9.209060 37 H 8.304766 9.118912 10.487694 11.129108 10.479908 38 H 10.014359 10.598370 11.982573 12.807930 12.337838 39 H 8.132905 8.176156 9.463668 10.594404 10.568306 40 H 5.898911 6.138725 7.481904 8.487262 8.321021 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751989 3.992009 4.927436 4.986592 4.058081 45 H 3.461333 4.469250 5.690132 6.121478 5.430692 46 H 3.332374 3.678459 4.770907 5.476444 5.248633 47 H 4.010330 4.743113 5.667000 5.990329 5.425995 48 H 2.668835 3.205870 3.956872 4.271322 3.876162 31 32 33 34 35 31 C 0.000000 32 H 6.402677 0.000000 33 H 2.984574 4.162574 0.000000 34 H 4.434894 5.021170 4.936266 0.000000 35 H 2.823619 7.125724 4.719636 3.491903 0.000000 36 H 7.845585 8.831635 8.538806 5.237015 5.212244 37 H 9.101221 8.409860 9.218397 5.623268 6.806152 38 H 10.991055 9.131653 10.836230 7.000008 8.928297 39 H 9.423260 7.409072 9.460403 4.996438 8.072326 40 H 7.125165 6.520615 7.560823 2.753173 5.623830 41 H 3.366997 5.156407 4.121526 3.169295 4.522483 42 H 3.386794 7.800773 4.659722 6.930344 6.062786 43 H 2.135572 7.887653 3.963407 6.556609 4.571933 44 H 2.820928 5.160793 2.697721 3.633227 2.563463 45 H 4.113565 4.604317 3.797366 2.539282 3.069949 46 H 4.259122 7.388520 6.178341 2.649081 3.061377 47 H 4.433049 8.585718 6.758490 3.890611 2.512756 48 H 3.077188 7.833857 5.640305 3.743940 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726917 2.457520 0.000000 39 H 6.291720 4.957230 4.303252 0.000000 40 H 4.747341 4.297981 4.956501 2.472231 0.000000 41 H 8.219773 8.790841 10.066169 7.334452 5.456635 42 H 11.095007 12.212182 13.879317 11.572935 9.508755 43 H 9.718832 11.123536 13.085575 11.529997 9.239119 44 H 5.986347 7.000444 8.945723 8.242435 6.075862 45 H 4.835808 5.446905 7.241077 6.598858 4.560841 46 H 5.817044 6.899462 8.476099 6.381077 4.040938 47 H 5.393139 7.007477 8.908417 7.555908 5.157709 48 H 6.714363 8.125949 9.936999 8.086120 5.700456 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474771 5.983514 4.537928 0.000000 45 H 4.538610 7.176633 6.087117 1.772036 0.000000 46 H 3.518032 6.436387 6.083108 4.762109 4.410769 47 H 4.911946 6.909859 6.006490 4.907687 4.852657 48 H 3.563799 5.172620 4.574444 4.424436 4.755955 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729768 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 3126.4896338871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4471782579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000000 0.000007 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3666 3516. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2933 914. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000008 0.000001728 0.000001300 2 9 0.000000322 0.000001822 0.000001375 3 9 -0.000001533 -0.000000472 -0.000000606 4 8 -0.000000485 -0.000000013 -0.000000472 5 7 0.000001684 -0.000000542 0.000000495 6 7 0.000001179 -0.000000981 -0.000000277 7 7 0.000002337 -0.000001083 -0.000000253 8 7 -0.000000197 0.000000258 0.000000065 9 7 -0.000000065 -0.000003186 -0.000001850 10 6 0.000001941 -0.000001756 -0.000000793 11 6 0.000001897 -0.000000822 -0.000000172 12 6 0.000001162 0.000000602 0.000000483 13 6 -0.000000036 0.000000222 0.000000124 14 6 -0.000000443 0.000001206 0.000000484 15 6 -0.000001665 0.000001304 0.000000415 16 6 -0.000000311 0.000001079 0.000000871 17 6 0.000000286 0.000001187 0.000000841 18 6 -0.000000061 0.000000561 0.000000109 19 6 -0.000000145 -0.000002385 -0.000001792 20 6 -0.000000046 -0.000000334 -0.000000365 21 6 0.000000444 -0.000000532 -0.000000130 22 6 0.000000271 -0.000001013 -0.000000557 23 6 -0.000000006 -0.000001857 -0.000001126 24 6 -0.000000476 -0.000001733 -0.000001189 25 6 -0.000000635 -0.000000763 -0.000000722 26 6 -0.000000470 0.000000745 0.000000196 27 6 -0.000001063 0.000000071 0.000000011 28 6 -0.000000926 0.000000128 -0.000000447 29 6 -0.000000795 0.000000818 0.000000437 30 6 -0.000000408 0.000001354 0.000000952 31 6 0.000000294 0.000001042 0.000000561 32 1 0.000002150 -0.000002372 -0.000000933 33 1 0.000001696 0.000000022 0.000000382 34 1 -0.000000492 -0.000000570 -0.000000125 35 1 -0.000000194 0.000001767 0.000001000 36 1 0.000000259 0.000001367 0.000000891 37 1 0.000000906 -0.000000060 0.000000272 38 1 0.000000811 -0.000001254 -0.000000548 39 1 -0.000001006 -0.000002163 -0.000001606 40 1 -0.000000950 -0.000000968 -0.000000794 41 1 -0.000001035 -0.000000554 -0.000000622 42 1 -0.000000910 0.000000873 0.000000264 43 1 -0.000000022 0.000001909 0.000001175 44 1 0.000001336 0.000000897 0.000000976 45 1 0.000001199 0.000000141 0.000000400 46 1 -0.000001965 0.000000818 0.000000014 47 1 -0.000001943 0.000001912 0.000000738 48 1 -0.000001879 0.000001579 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003186 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000648 RMS 0.000000140 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= 6.41D-11 DEPred=-3.35D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00014 0.00265 0.00448 Eigenvalues --- 0.00497 0.00771 0.00965 0.01057 0.01309 Eigenvalues --- 0.01503 0.01700 0.01801 0.01837 0.01890 Eigenvalues --- 0.01993 0.02038 0.02063 0.02129 0.02157 Eigenvalues --- 0.02170 0.02199 0.02211 0.02240 0.02248 Eigenvalues --- 0.02279 0.02335 0.02381 0.02453 0.02620 Eigenvalues --- 0.02682 0.02844 0.02990 0.03695 0.04068 Eigenvalues --- 0.04665 0.04812 0.05065 0.05375 0.05484 Eigenvalues --- 0.05599 0.05718 0.05965 0.06546 0.06960 Eigenvalues --- 0.07037 0.07781 0.08319 0.08729 0.11603 Eigenvalues --- 0.12139 0.12945 0.13567 0.14296 0.14673 Eigenvalues --- 0.15350 0.15562 0.15720 0.15742 0.15881 Eigenvalues --- 0.15931 0.15997 0.16048 0.16480 0.16845 Eigenvalues --- 0.18061 0.18522 0.19566 0.20147 0.20617 Eigenvalues --- 0.20993 0.21563 0.22149 0.22325 0.22573 Eigenvalues --- 0.22998 0.23189 0.23955 0.24180 0.24518 Eigenvalues --- 0.24758 0.25347 0.25840 0.26091 0.26922 Eigenvalues --- 0.27798 0.28609 0.29040 0.30199 0.30926 Eigenvalues --- 0.31597 0.32621 0.33034 0.33822 0.34348 Eigenvalues --- 0.34517 0.34632 0.34803 0.35255 0.35322 Eigenvalues --- 0.35383 0.35464 0.35491 0.35540 0.35593 Eigenvalues --- 0.35712 0.35744 0.36066 0.36429 0.36689 Eigenvalues --- 0.36956 0.37685 0.38905 0.40358 0.41869 Eigenvalues --- 0.42085 0.42817 0.43760 0.45023 0.45836 Eigenvalues --- 0.45924 0.46155 0.46465 0.47219 0.47744 Eigenvalues --- 0.48417 0.48785 0.49490 0.50730 0.51781 Eigenvalues --- 0.52900 0.53957 0.55216 0.56434 0.59481 Eigenvalues --- 0.64447 0.70159 1.28011 Eigenvalue 1 is 1.57D-13 Eigenvector: D58 D57 D59 D61 D60 1 0.27427 0.26868 0.26232 0.26129 0.25570 D62 D55 D54 D56 D19 1 0.24934 0.23536 0.22977 0.22341 0.16514 Eigenvalue 2 is 1.43D-07 Eigenvector: D50 D48 D52 D51 D68 1 0.25445 0.24764 0.24406 0.22282 0.21760 D49 D53 D31 D34 D64 1 0.21600 0.21242 0.20838 0.19638 0.18293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 119 118 117 116 115 RFO step: Lambda=-1.50814477D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.44411 0.58840 -0.06611 -0.00572 0.03931 Iteration 1 RMS(Cart)= 0.00027581 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 -0.00004 -0.00004 3.27556 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 -0.00002 -0.00002 2.65377 R6 1.84092 0.00000 0.00000 -0.00001 0.00000 1.84091 R7 2.55554 0.00000 0.00000 0.00002 0.00002 2.55555 R8 2.54030 0.00000 0.00000 0.00002 0.00002 2.54031 R9 2.73544 0.00000 0.00000 0.00000 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 -0.00002 -0.00002 2.49706 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06054 0.00000 0.00000 -0.00001 0.00000 2.06053 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 -0.00001 -0.00001 2.84679 R25 2.06384 0.00000 0.00000 0.00001 0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00002 0.00002 2.78678 R32 2.71266 0.00000 0.00000 -0.00001 -0.00001 2.71265 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 -0.00001 -0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64393 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00002 0.00002 2.63595 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 -0.00001 -0.00001 2.61720 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00002 0.00002 1.86095 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 -0.00001 0.00000 2.25582 A6 1.78829 0.00000 0.00000 -0.00002 -0.00002 1.78827 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00001 0.00001 1.95775 A9 2.00903 0.00000 0.00000 0.00002 0.00002 2.00905 A10 2.12274 0.00000 0.00000 -0.00002 -0.00002 2.12272 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 -0.00001 -0.00001 2.14435 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95451 0.00000 0.00000 -0.00004 -0.00004 1.95446 A16 1.90091 0.00000 0.00000 -0.00002 -0.00002 1.90089 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 -0.00002 -0.00002 1.93120 A19 1.91787 0.00000 0.00000 0.00006 0.00006 1.91793 A20 1.89718 0.00000 0.00000 0.00001 0.00001 1.89719 A21 1.91367 0.00000 0.00000 0.00003 0.00003 1.91370 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 -0.00003 -0.00003 1.86949 A24 1.91509 0.00000 0.00000 0.00004 0.00004 1.91513 A25 1.90805 0.00000 0.00000 -0.00002 -0.00002 1.90803 A26 1.92750 0.00000 0.00000 -0.00002 -0.00002 1.92748 A27 1.94403 0.00000 0.00000 -0.00002 -0.00002 1.94400 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91487 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00002 0.00002 1.88993 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92273 A34 1.92545 0.00000 0.00000 0.00001 0.00001 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 -0.00001 -0.00001 1.89657 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00001 0.00001 1.98475 A40 2.14617 0.00000 0.00000 0.00003 0.00003 2.14621 A41 2.15218 0.00000 0.00000 -0.00004 -0.00004 2.15214 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00002 0.00002 2.10985 A44 2.24718 0.00000 0.00000 -0.00002 -0.00002 2.24716 A45 1.99294 0.00000 0.00000 -0.00002 -0.00002 1.99293 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08175 A47 2.20845 0.00000 0.00000 0.00001 0.00001 2.20846 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07935 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 -0.00001 -0.00001 2.10022 A53 2.07649 0.00000 0.00000 0.00001 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08800 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 -0.00001 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00001 0.00001 2.09298 A59 2.09836 0.00000 0.00000 -0.00001 -0.00001 2.09835 A60 2.08798 0.00000 0.00000 0.00001 0.00001 2.08799 A61 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 -0.00001 -0.00001 2.10630 A64 2.08520 0.00000 0.00000 -0.00001 -0.00001 2.08520 A65 2.09166 0.00000 0.00000 0.00001 0.00001 2.09167 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08877 A71 2.10135 0.00000 0.00000 0.00001 0.00001 2.10136 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 -0.00001 -0.00001 2.07600 A74 2.13816 0.00000 0.00000 0.00001 0.00001 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11870 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00001 0.00001 2.05166 A83 2.14767 0.00000 0.00000 -0.00001 -0.00001 2.14766 A84 3.14141 0.00000 0.00000 -0.00007 -0.00006 3.14134 A85 3.14199 0.00000 0.00000 0.00007 0.00007 3.14206 D1 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D2 3.12768 0.00000 0.00000 -0.00009 -0.00009 3.12759 D3 0.00809 0.00000 0.00000 0.00001 0.00001 0.00810 D4 -3.11299 0.00000 0.00000 0.00004 0.00004 -3.11295 D5 1.26202 0.00000 0.00000 0.00014 0.00014 1.26215 D6 -0.85160 0.00000 0.00000 0.00007 0.00007 -0.85154 D7 -2.95251 0.00000 0.00000 0.00011 0.00011 -2.95239 D8 0.00515 0.00000 0.00000 0.00005 0.00005 0.00520 D9 3.08652 0.00000 0.00000 0.00000 0.00001 3.08653 D10 -0.00620 0.00000 0.00000 -0.00003 -0.00003 -0.00623 D11 -3.14044 0.00000 0.00000 -0.00009 -0.00009 -3.14053 D12 -3.08116 0.00000 0.00000 0.00002 0.00002 -3.08114 D13 0.06778 0.00000 0.00000 -0.00004 -0.00004 0.06774 D14 -1.58405 0.00000 -0.00002 0.00012 0.00010 -1.58395 D15 2.55747 0.00000 -0.00003 0.00019 0.00016 2.55763 D16 0.51366 0.00000 -0.00003 0.00018 0.00015 0.51381 D17 1.48427 0.00000 -0.00002 0.00007 0.00004 1.48431 D18 -0.65740 0.00000 -0.00003 0.00013 0.00010 -0.65730 D19 -2.70122 0.00000 -0.00003 0.00012 0.00009 -2.70112 D20 -0.00263 0.00000 0.00000 -0.00006 -0.00006 -0.00269 D21 3.13200 0.00000 0.00000 -0.00001 -0.00001 3.13200 D22 -0.00091 0.00000 0.00000 0.00004 0.00004 -0.00087 D23 -3.13541 0.00000 0.00000 -0.00001 -0.00001 -3.13543 D24 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D25 3.13812 0.00000 0.00000 0.00006 0.00006 3.13818 D26 -0.00848 0.00000 0.00000 0.00004 0.00004 -0.00844 D27 -3.13589 0.00000 0.00000 0.00010 0.00010 -3.13579 D28 0.01512 0.00000 0.00000 -0.00003 -0.00003 0.01509 D29 -3.13637 0.00000 0.00000 -0.00002 -0.00002 -3.13639 D30 0.95120 0.00000 -0.00001 -0.00009 -0.00010 0.95109 D31 3.07345 0.00000 -0.00001 -0.00004 -0.00006 3.07340 D32 -1.09345 0.00000 -0.00001 -0.00006 -0.00007 -1.09352 D33 3.07556 0.00000 -0.00001 -0.00016 -0.00016 3.07540 D34 -1.08537 0.00000 -0.00001 -0.00011 -0.00012 -1.08548 D35 1.03092 0.00000 -0.00001 -0.00012 -0.00013 1.03079 D36 -1.11244 0.00000 -0.00001 -0.00011 -0.00012 -1.11256 D37 1.00982 0.00000 -0.00001 -0.00006 -0.00007 1.00975 D38 3.12610 0.00000 -0.00001 -0.00008 -0.00008 3.12602 D39 -1.04170 0.00000 -0.00001 0.00011 0.00011 -1.04159 D40 1.09008 0.00000 0.00000 0.00010 0.00009 1.09018 D41 -3.13000 0.00000 0.00000 0.00012 0.00012 -3.12988 D42 3.12871 0.00000 0.00000 0.00005 0.00004 3.12876 D43 -1.02269 0.00000 0.00000 0.00003 0.00003 -1.02266 D44 1.04041 0.00000 0.00000 0.00006 0.00006 1.04046 D45 1.02418 0.00000 0.00000 0.00006 0.00006 1.02423 D46 -3.12723 0.00000 0.00000 0.00004 0.00004 -3.12719 D47 -1.06413 0.00000 0.00000 0.00007 0.00007 -1.06406 D48 -0.02907 0.00000 0.00000 -0.00007 -0.00007 -0.02914 D49 -3.13861 0.00000 0.00000 -0.00011 -0.00011 -3.13873 D50 2.04323 0.00000 0.00000 -0.00006 -0.00006 2.04317 D51 -1.06631 0.00000 0.00000 -0.00010 -0.00011 -1.06642 D52 -2.13121 0.00000 0.00000 -0.00004 -0.00004 -2.13125 D53 1.04244 0.00000 0.00000 -0.00008 -0.00008 1.04235 D54 1.00678 0.00000 -0.00001 0.00001 0.00001 1.00679 D55 3.10333 0.00000 -0.00001 0.00002 0.00001 3.10334 D56 -1.08921 0.00000 -0.00001 0.00003 0.00002 -1.08919 D57 -1.13180 0.00000 -0.00001 0.00003 0.00002 -1.13177 D58 0.96475 0.00000 -0.00001 0.00004 0.00003 0.96478 D59 3.05540 0.00000 -0.00001 0.00004 0.00003 3.05543 D60 3.08474 0.00000 -0.00001 0.00001 0.00000 3.08474 D61 -1.10190 0.00000 -0.00001 0.00002 0.00001 -1.10189 D62 0.98875 0.00000 -0.00001 0.00002 0.00001 0.98876 D63 2.36960 0.00000 0.00001 -0.00022 -0.00021 2.36939 D64 -0.78747 0.00000 0.00001 -0.00028 -0.00027 -0.78774 D65 -1.76474 0.00000 0.00001 -0.00025 -0.00024 -1.76497 D66 1.36138 0.00000 0.00001 -0.00031 -0.00030 1.36108 D67 0.30957 0.00000 0.00001 -0.00024 -0.00023 0.30934 D68 -2.84750 0.00000 0.00001 -0.00031 -0.00029 -2.84779 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13768 0.00000 0.00000 -0.00001 -0.00001 3.13768 D71 3.10436 0.00000 0.00000 -0.00002 -0.00002 3.10433 D72 -0.02649 0.00000 0.00000 -0.00004 -0.00004 -0.02653 D73 2.83205 0.00000 0.00002 0.00028 0.00030 2.83235 D74 -0.30738 0.00000 0.00002 0.00027 0.00029 -0.30709 D75 -0.32078 0.00000 0.00002 0.00029 0.00031 -0.32047 D76 2.82297 0.00000 0.00002 0.00029 0.00031 2.82328 D77 3.13245 0.00000 0.00000 -0.00002 -0.00002 3.13244 D78 -0.02777 0.00000 0.00000 0.00001 0.00001 -0.02776 D79 -0.01129 0.00000 0.00000 -0.00001 -0.00001 -0.01130 D80 3.11168 0.00000 0.00000 0.00001 0.00002 3.11169 D81 -3.13609 0.00000 0.00000 -0.00001 -0.00001 -3.13611 D82 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D83 0.00762 0.00000 0.00000 -0.00002 -0.00002 0.00760 D84 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D85 0.00728 0.00000 0.00000 0.00003 0.00003 0.00731 D86 3.13918 0.00000 0.00000 0.00003 0.00003 3.13921 D87 -3.11594 0.00000 0.00000 0.00001 0.00000 -3.11593 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 -0.00002 -0.00002 3.13807 D90 0.00048 0.00000 0.00000 -0.00002 -0.00002 0.00047 D91 0.00616 0.00000 0.00000 -0.00001 -0.00002 0.00614 D92 -3.13144 0.00000 0.00000 -0.00002 -0.00002 -3.13146 D93 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D94 0.00301 0.00000 0.00000 -0.00001 -0.00001 0.00300 D95 -0.00410 0.00000 0.00000 -0.00001 -0.00001 -0.00411 D96 3.14061 0.00000 0.00000 -0.00001 -0.00001 3.14060 D97 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D98 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13516 D99 3.13846 0.00000 0.00000 0.00003 0.00003 3.13849 D100 0.00331 0.00000 0.00000 0.00000 0.00001 0.00332 D101 -3.10955 0.00000 0.00000 -0.00008 -0.00008 -3.10963 D102 0.02705 0.00000 0.00000 -0.00007 -0.00007 0.02698 D103 0.00171 0.00000 0.00000 -0.00004 -0.00004 0.00167 D104 3.13831 0.00000 0.00000 -0.00003 -0.00003 3.13828 D105 -0.02230 0.00000 0.00000 -0.00001 -0.00001 -0.02231 D106 3.10857 0.00000 0.00000 0.00009 0.00008 3.10865 D107 -3.13280 0.00000 0.00000 -0.00005 -0.00005 -3.13285 D108 -0.00193 0.00000 0.00000 0.00004 0.00004 -0.00189 D109 3.13925 0.00000 0.00000 0.00003 0.00003 3.13927 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00002 0.00002 0.00270 D112 -3.13694 0.00000 0.00000 -0.00001 -0.00001 -3.13695 D113 -3.14047 0.00000 0.00000 0.00001 0.00000 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 -0.00001 0.00053 D115 -0.00085 0.00000 0.00000 0.00004 0.00004 -0.00082 D116 3.14014 0.00000 0.00000 0.00003 0.00003 3.14017 D117 0.00067 0.00000 0.00000 -0.00003 -0.00003 0.00064 D118 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D119 -3.14032 0.00000 0.00000 -0.00002 -0.00002 -3.14034 D120 0.00018 0.00000 0.00000 0.00002 0.00002 0.00020 D121 3.13180 0.00000 0.00000 0.00008 0.00008 3.13188 D122 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00074 D123 -0.00872 0.00000 0.00000 0.00004 0.00004 -0.00869 D124 -3.13978 0.00000 0.00000 -0.00005 -0.00005 -3.13983 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001436 0.000006 NO RMS Displacement 0.000276 0.000004 NO Predicted change in Energy=-1.372242D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992753 7.927710 6.676793 2 9 0 -2.008406 10.811712 2.835659 3 9 0 2.410662 9.471212 -0.001224 4 8 0 1.073045 8.393832 4.469856 5 7 0 1.117547 11.168873 5.084953 6 7 0 2.150463 10.905639 5.917190 7 7 0 2.702095 12.548036 4.463971 8 7 0 -0.511172 7.358313 6.486085 9 7 0 3.789354 4.282143 11.979302 10 6 0 3.071521 11.757250 5.506207 11 6 0 1.466687 12.143314 4.227258 12 6 0 -0.105027 10.396152 5.144797 13 6 0 -0.064623 9.169114 4.192811 14 6 0 -1.365044 8.319082 4.371740 15 6 0 -1.372994 7.103710 3.433336 16 6 0 -1.499077 7.859188 5.800008 17 6 0 -2.209122 7.235932 8.040301 18 6 0 -0.890771 7.007407 7.765216 19 6 0 2.997751 4.744656 11.268913 20 6 0 0.109864 6.429449 8.681426 21 6 0 -0.108427 6.398705 10.064185 22 6 0 0.832708 5.843872 10.916425 23 6 0 2.017571 5.316677 10.389925 24 6 0 2.251548 5.349776 9.010916 25 6 0 1.300962 5.903397 8.167559 26 6 0 0.061713 9.652710 2.750758 27 6 0 1.187249 9.326415 1.996308 28 6 0 1.312076 9.800833 0.700752 29 6 0 0.351231 10.601072 0.105344 30 6 0 -0.777307 10.932828 0.846664 31 6 0 -0.900498 10.457748 2.141037 32 1 0 4.041878 11.814235 5.978784 33 1 0 0.798892 12.522284 3.467078 34 1 0 0.906413 7.948248 5.319971 35 1 0 -2.219911 8.956312 4.135294 36 1 0 -2.757592 7.022294 8.945535 37 1 0 -1.011730 6.825728 10.485658 38 1 0 0.658017 5.825503 11.985962 39 1 0 3.170486 4.941578 8.606019 40 1 0 1.475994 5.925401 7.098449 41 1 0 1.961009 8.706910 2.429252 42 1 0 0.483475 10.954775 -0.909861 43 1 0 -1.561037 11.555791 0.432631 44 1 0 -0.945934 11.045539 4.899613 45 1 0 -0.211166 10.061448 6.177037 46 1 0 -0.493386 6.482456 3.614547 47 1 0 -2.269219 6.501776 3.599806 48 1 0 -1.364381 7.425972 2.389714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903134 0.000000 3 F 8.727841 5.419687 0.000000 4 O 4.649575 4.244064 4.789627 0.000000 5 N 5.471166 3.867618 5.515741 2.842741 0.000000 6 N 5.991471 5.176954 6.095319 3.092699 1.352341 7 N 7.659980 5.277787 5.430446 4.462203 2.190549 8 N 2.553199 5.243404 7.422038 2.765361 4.374502 9 N 9.348995 12.643397 13.128603 8.981987 10.104337 10 C 7.267122 5.816487 5.999542 4.047285 2.083664 11 C 6.607431 3.973157 5.090312 3.777886 1.344275 12 C 4.096240 3.021202 5.802218 2.419232 1.447538 13 C 4.035492 2.884143 4.879367 1.404316 2.488469 14 C 2.848838 2.997777 5.891194 2.441207 3.846198 15 C 3.717877 3.809232 5.631813 2.953285 5.045412 16 C 1.733354 4.214758 7.179065 2.944649 4.279257 17 C 1.718076 6.317815 9.539654 4.986123 5.938756 18 C 2.539675 6.326325 8.791325 4.078989 5.341811 19 C 8.191796 11.532153 12.235236 7.952871 9.113017 20 C 3.986172 7.606858 9.483375 4.745929 6.034250 21 C 4.704425 8.679640 10.821209 6.055817 7.003589 22 C 6.078734 9.902027 11.612175 6.936736 7.902077 23 C 6.760782 10.172062 11.197797 6.738563 7.949903 24 C 6.292580 9.279750 9.911116 5.592528 7.110628 25 C 4.975561 7.966972 8.982748 4.463992 6.104206 26 C 5.264897 2.374002 3.622694 2.358572 2.976911 27 C 6.429287 3.622545 2.346879 2.645976 3.597115 28 C 7.599554 4.074961 1.344735 4.030253 4.596803 29 C 7.843025 3.614813 2.351424 4.943874 5.070123 30 C 6.923102 2.342301 3.608099 4.795604 4.648578 31 C 5.599260 1.354714 4.065257 3.684836 3.639347 32 H 8.067114 6.891315 6.626547 4.773887 3.125242 33 H 6.766754 3.347487 4.892439 4.257328 2.133256 34 H 4.128545 4.781987 5.735617 0.974169 3.236083 35 H 2.848601 2.275147 6.230418 3.357361 4.115324 36 H 2.454030 7.228523 10.618500 6.048685 6.864029 37 H 4.432410 8.683543 11.343987 6.557065 7.250126 38 H 6.777512 10.756400 12.651308 7.953642 8.739948 39 H 7.115083 9.725043 9.756001 5.781450 7.442558 40 H 4.914950 7.361281 7.990729 3.628364 5.628201 41 H 6.571797 4.511277 2.587192 2.247346 3.718257 42 H 8.877196 4.500984 2.596272 5.987268 6.032055 43 H 7.362225 2.555061 4.506450 5.765029 5.382251 44 H 4.131428 2.333115 6.145197 3.360434 2.075456 45 H 3.541161 3.867529 6.737453 2.710094 2.045609 46 H 4.208675 4.652355 5.517242 2.615074 5.169110 47 H 3.467656 4.384917 6.609558 3.937968 5.954631 48 H 4.613284 3.475180 4.914320 3.347355 5.237708 6 7 8 9 10 6 N 0.000000 7 N 2.261330 0.000000 8 N 4.471182 6.430184 0.000000 9 N 9.127204 11.224407 7.624485 0.000000 10 C 1.320036 1.359439 5.757300 9.914306 0.000000 11 C 2.203466 1.321388 5.648935 11.282153 2.088121 12 C 2.437910 3.601953 3.345516 9.962819 3.474718 13 C 3.300850 4.375542 2.955929 9.968202 4.273038 14 C 4.630063 5.868064 2.474395 10.036916 5.726353 15 C 5.747952 6.878172 3.182269 10.375192 6.760617 16 C 4.755391 6.435848 1.302894 8.885179 6.014281 17 C 6.081145 8.070231 2.305124 7.760303 7.399265 18 C 5.278307 7.382783 1.379640 6.862153 6.585126 19 C 8.204666 10.357963 6.482221 1.159830 9.076932 20 C 5.642812 7.870432 2.463330 5.387537 6.873055 21 C 6.527833 8.779277 3.726372 4.831169 7.720183 22 C 7.235352 9.490763 4.871084 3.508626 8.321705 23 C 7.159575 9.374330 5.079644 2.595302 8.151227 24 C 6.359950 8.525998 4.247542 3.509416 7.349222 25 C 5.550517 7.735048 2.868443 4.832177 6.669728 26 C 3.994872 4.276638 4.420986 11.309478 4.591354 27 C 4.335326 4.331623 5.188078 11.483718 4.666779 28 C 5.397659 4.862211 6.539130 12.798380 5.478651 29 C 6.091597 5.321171 7.209236 13.883098 6.156789 30 C 5.855153 5.272574 6.682145 13.748513 6.099548 31 C 4.875275 4.769067 5.351404 12.526941 5.365632 32 H 2.099235 2.151312 6.390842 9.633400 1.080819 33 H 3.231615 2.148636 6.123502 12.218868 3.147724 34 H 3.263510 5.011513 1.928055 8.130090 4.385302 35 H 5.106388 6.102020 3.316566 10.931037 6.141978 36 H 6.952715 8.968078 3.347865 7.718463 8.259984 37 H 6.893188 9.099342 4.065807 5.634821 8.110966 38 H 8.053892 10.293253 5.827963 3.491027 9.110315 39 H 6.621199 8.673763 4.887672 3.492404 7.488125 40 H 5.162660 7.232088 2.525284 5.645764 6.252312 41 H 4.127471 4.409483 4.938450 10.682923 4.472747 42 H 7.027795 6.028170 8.283953 14.885676 6.964760 43 H 6.654196 5.950676 7.440790 14.658043 6.873308 44 H 3.262317 3.969307 4.037518 10.876050 4.124856 45 H 2.521403 4.195808 2.737235 9.114318 3.755235 46 H 5.644170 6.908247 3.002194 9.651547 6.641565 47 H 6.655665 7.875151 3.486400 10.575869 7.731615 48 H 6.074974 6.861072 4.184830 11.331585 6.939000 11 12 13 14 15 11 C 0.000000 12 C 2.522843 0.000000 13 C 3.345439 1.553555 0.000000 14 C 4.760706 2.549408 1.563862 0.000000 15 C 5.838811 3.921354 2.560182 1.535511 0.000000 16 C 5.442705 2.967973 2.521239 1.506459 2.487526 17 C 7.220336 4.774740 4.810327 3.917144 4.684092 18 C 6.667256 4.355179 4.256475 3.668938 4.359702 19 C 10.328078 8.892212 8.889611 8.909630 9.277113 20 C 7.370809 5.318708 5.261547 4.931476 5.495084 21 C 8.339738 6.338767 6.492312 6.137660 6.787071 22 C 9.210312 7.410418 7.554431 7.334145 7.902464 23 C 9.213301 7.603806 7.588216 7.528285 7.942515 24 C 8.345750 6.779840 6.570093 6.589269 6.879171 25 C 7.381734 5.594528 5.322439 5.229853 5.568093 26 C 3.218247 2.512355 1.526218 2.538066 3.003614 27 C 3.604184 3.567533 2.533091 3.629269 3.682433 28 C 4.236434 4.702353 3.806422 4.778986 4.685199 29 C 4.540146 5.064213 4.350957 5.133733 5.126405 30 C 4.234288 4.383369 3.849065 4.427557 4.659170 31 C 3.577291 3.107916 2.563014 3.125018 3.625309 32 H 3.131732 4.461313 5.200934 6.635774 7.615064 33 H 1.080482 2.855214 3.537810 4.813309 5.837738 34 H 4.371099 2.654417 1.924555 2.489212 3.077066 35 H 4.874057 2.750448 2.166531 1.092138 2.154565 36 H 8.144416 5.732768 5.869353 4.953831 5.684020 37 H 8.578277 6.488053 6.781474 6.303564 7.067038 38 H 10.038236 8.262845 8.510884 8.263601 8.882918 39 H 8.598923 7.243026 6.914796 7.064537 7.216279 40 H 6.848815 5.128743 4.619298 4.608270 4.789384 41 H 3.909738 3.807391 2.725244 3.871214 3.833277 42 H 5.363705 6.108787 5.433807 6.185403 6.094304 43 H 4.889938 5.066482 4.698344 5.102086 5.372208 44 H 2.734577 1.090387 2.190263 2.808536 4.227336 45 H 3.309229 1.090327 2.180571 2.761589 4.198328 46 H 6.021844 4.220130 2.781430 2.169406 1.092018 47 H 6.795413 4.715600 3.510924 2.171639 1.092362 48 H 5.800416 4.242455 2.824725 2.173953 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431362 0.000000 18 C 2.226569 1.365995 0.000000 19 C 7.735030 6.613768 5.702327 0.000000 20 C 3.596583 2.537548 1.474702 4.227708 0.000000 21 C 4.717003 3.034794 2.503565 3.719622 1.400221 22 C 5.972975 4.411649 3.775488 2.453556 2.420873 23 C 6.316526 5.202807 4.266862 1.435473 2.792235 24 C 5.538435 4.939358 3.764795 2.453883 2.420965 25 C 4.155795 3.756666 2.486848 3.720238 1.399824 26 C 3.866615 6.243137 5.748882 10.260033 6.750151 27 C 4.882339 7.241222 6.555628 10.500077 7.365050 28 C 6.137995 8.535018 7.909641 11.836066 8.746582 29 C 6.585649 8.991280 8.551646 12.881264 9.539910 30 C 5.873997 8.213741 7.955386 12.695188 9.080252 31 C 4.527570 6.847913 6.598208 11.452244 7.747562 32 H 6.810032 8.017836 7.115333 8.891266 7.194507 33 H 5.698043 7.609732 7.193249 11.233659 8.049026 34 H 2.454536 4.196921 3.177150 7.072949 3.773675 35 H 2.120037 4.267189 4.329108 9.790330 5.699140 36 H 3.489783 1.079773 2.208709 6.611331 2.939987 37 H 4.822951 2.753504 2.729183 4.584789 2.161079 38 H 6.859661 5.077208 4.648692 2.675209 3.403701 39 H 6.179883 5.875737 4.633402 2.675747 3.403947 40 H 3.778429 4.023016 2.686428 4.593764 2.150859 41 H 4.904368 7.144063 6.284383 9.742376 6.906753 42 H 7.650851 10.059088 9.629498 13.899989 10.611830 43 H 6.517473 8.772561 8.654702 13.586726 9.854639 44 H 3.357010 5.096338 4.951892 9.788859 6.060124 45 H 2.578917 3.930281 3.508752 8.030730 4.423396 46 H 2.771830 4.806118 4.202564 8.590536 5.102938 47 H 2.697513 4.501176 4.416608 9.468033 5.611428 48 H 3.440338 5.716540 5.412535 10.249772 6.538509 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407645 1.399656 0.000000 24 C 2.789106 2.426562 1.399109 0.000000 25 C 2.414311 2.789098 2.407629 1.386131 0.000000 26 C 8.006479 9.043218 8.999079 7.905706 6.703344 27 C 8.679913 9.582394 9.339177 8.133333 7.057926 28 C 10.063110 10.965734 10.699788 9.473824 8.422787 29 C 10.818951 11.821263 11.682214 10.511733 9.379203 30 C 10.294094 11.396916 11.420434 10.344053 9.121945 31 C 8.937533 10.064755 10.148394 9.122610 7.868133 32 H 7.952578 8.385959 8.110133 7.361272 6.873235 33 H 9.046727 10.004754 10.066368 9.180916 8.133650 34 H 5.092991 5.979476 5.819302 4.710045 3.527867 35 H 6.793487 8.061606 8.385917 7.534768 6.162467 36 H 2.942502 4.261847 5.272341 5.281390 4.281243 37 H 1.084410 2.133437 3.385715 3.873278 3.401885 38 H 2.146910 1.083865 2.157458 3.408307 3.872938 39 H 3.873079 3.408419 2.156904 1.083981 2.147664 40 H 3.395585 3.872648 3.390820 2.142512 1.083566 41 H 8.240302 9.027854 8.652698 7.394123 6.420554 42 H 11.896966 12.888147 12.721115 11.530998 10.420377 43 H 11.021454 12.176452 12.283350 11.253328 9.998486 44 H 6.997663 8.150027 8.470287 7.718058 6.493816 45 H 5.341924 6.429573 6.725217 6.024589 4.851607 46 H 6.461659 7.448740 7.319132 6.159417 4.927972 47 H 6.816732 7.974189 8.117064 7.144547 5.828260 48 H 7.844119 8.946230 8.938126 7.824695 6.542613 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405800 1.385324 0.000000 29 C 2.825142 2.428873 1.384960 0.000000 30 C 2.442996 2.785987 2.380803 1.390401 0.000000 31 C 1.394882 2.378981 2.720559 2.394037 1.384297 32 H 5.561839 5.495295 6.274013 7.042012 7.095074 33 H 3.048115 3.539430 3.914360 3.897783 3.446352 34 H 3.196805 3.609008 4.993377 5.876907 5.634989 35 H 2.758209 4.039922 4.998422 5.055344 4.099123 36 H 7.296768 8.316399 9.605151 10.031022 9.208991 37 H 8.304985 9.119100 10.487884 11.129322 10.480144 38 H 10.014593 10.598568 11.982780 12.808172 12.338107 39 H 8.132854 8.176081 9.463578 10.594317 10.568242 40 H 5.898766 6.138575 7.481736 8.487079 8.320848 41 H 2.145980 1.081634 2.146042 3.402909 3.867515 42 H 3.908119 3.404802 2.147611 1.083160 2.162275 43 H 3.410095 3.868887 3.377357 2.162261 1.083393 44 H 2.751891 3.991871 4.927305 4.986502 4.058021 45 H 3.461346 4.469265 5.690157 6.121515 5.430718 46 H 3.332382 3.678495 4.770903 5.476393 5.248580 47 H 4.010300 4.743096 5.666919 5.990180 5.425847 48 H 2.668793 3.205817 3.956764 4.271175 3.876042 31 32 33 34 35 31 C 0.000000 32 H 6.402768 0.000000 33 H 2.984731 4.162566 0.000000 34 H 4.434878 5.021059 4.936251 0.000000 35 H 2.823513 7.125740 4.719729 3.491927 0.000000 36 H 7.845530 8.831596 8.538850 5.237083 5.212287 37 H 9.101464 8.410474 9.218978 5.623491 6.806336 38 H 10.991325 9.132449 10.836887 7.000228 8.928461 39 H 9.423218 7.409123 9.460459 4.996419 8.072289 40 H 7.125014 6.520413 7.560701 2.753056 5.623738 41 H 3.367006 5.156032 4.121247 3.169226 4.522485 42 H 3.386797 7.800919 4.659847 6.930287 6.062651 43 H 2.135570 7.887919 3.963742 6.556582 4.571774 44 H 2.820869 5.160792 2.697657 3.633332 2.563604 45 H 4.113579 4.604340 3.797343 2.539519 3.070032 46 H 4.259098 7.388241 6.178289 2.648858 3.061377 47 H 4.432959 8.585552 6.758509 3.890487 2.512753 48 H 3.077125 7.833640 5.640289 3.743752 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.336376 0.000000 38 H 4.726828 2.457523 0.000000 39 H 6.291802 4.957217 4.303236 0.000000 40 H 4.747437 4.297970 4.956496 2.472241 0.000000 41 H 8.219797 8.791001 10.066330 7.334371 5.456503 42 H 11.094942 12.212392 13.879559 11.572836 9.508561 43 H 9.718738 11.123784 13.085865 11.529935 9.238939 44 H 5.986492 7.001074 8.946384 8.242615 6.075890 45 H 4.835837 5.447476 7.241707 6.599135 4.560964 46 H 5.816999 6.899179 8.475724 6.380678 4.040587 47 H 5.393168 7.007223 8.908067 7.555579 5.157454 48 H 6.714371 8.125820 9.936779 8.085770 5.700143 41 42 43 44 45 41 H 0.000000 42 H 4.287853 0.000000 43 H 4.950498 2.518637 0.000000 44 H 4.474616 5.983430 4.537911 0.000000 45 H 4.538613 7.176677 6.087152 1.772043 0.000000 46 H 3.518121 6.436316 6.083025 4.762134 4.410803 47 H 4.911990 6.909676 6.006296 4.907786 4.852728 48 H 3.563788 5.172448 4.574304 4.424473 4.755992 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774562 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319540 0.0729743 0.0655428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4856136180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4431579034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000616 0.000076 -0.000021 Rot= 1.000000 -0.000001 -0.000007 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3656 3596. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680110 A.U. after 5 cycles NFock= 5 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 -0.000005851 -0.000001676 0.000007570 2 9 0.000003887 0.000006213 0.000000211 3 9 -0.000000384 -0.000000362 -0.000000070 4 8 0.000003844 -0.000006606 0.000010149 5 7 0.000005650 -0.000000418 -0.000001809 6 7 -0.000008176 0.000012397 -0.000003871 7 7 0.000005334 0.000002376 0.000002028 8 7 0.000004454 -0.000002184 0.000000550 9 7 0.000003589 -0.000002007 -0.000002490 10 6 0.000012980 -0.000009247 0.000002094 11 6 -0.000008645 -0.000010263 0.000002075 12 6 0.000007925 0.000002338 -0.000001977 13 6 -0.000005808 0.000000076 -0.000008704 14 6 -0.000002764 0.000006967 0.000000031 15 6 -0.000003144 -0.000000613 -0.000000720 16 6 0.000009404 -0.000003814 0.000000044 17 6 0.000005699 -0.000001440 0.000000174 18 6 -0.000002609 0.000004984 -0.000000195 19 6 -0.000003484 -0.000006916 0.000002735 20 6 -0.000005514 0.000001966 -0.000002402 21 6 -0.000000279 -0.000001547 -0.000002012 22 6 -0.000003344 0.000001908 0.000002060 23 6 0.000001075 0.000000514 -0.000007377 24 6 0.000000377 -0.000002402 -0.000005278 25 6 -0.000000186 0.000000234 0.000002108 26 6 -0.000006768 0.000006831 -0.000004969 27 6 -0.000001894 0.000001994 -0.000000072 28 6 0.000000108 -0.000002080 -0.000001288 29 6 -0.000005218 0.000005246 0.000004768 30 6 -0.000000035 0.000000042 -0.000000516 31 6 0.000003410 -0.000007439 0.000000586 32 1 0.000003105 -0.000001334 -0.000000955 33 1 0.000001198 0.000002155 0.000002246 34 1 -0.000001653 0.000000705 0.000000773 35 1 0.000002851 0.000000551 0.000003333 36 1 -0.000001824 0.000003849 -0.000000190 37 1 0.000001513 -0.000000171 0.000001854 38 1 0.000000447 -0.000000277 0.000000609 39 1 -0.000000781 -0.000002741 -0.000002350 40 1 0.000000354 -0.000002083 -0.000001759 41 1 -0.000001520 -0.000001152 -0.000001964 42 1 -0.000000579 0.000001183 -0.000000610 43 1 0.000001084 0.000002068 0.000001158 44 1 -0.000001794 0.000001045 0.000002955 45 1 0.000000332 -0.000003263 -0.000001185 46 1 -0.000001837 0.000000340 0.000000597 47 1 -0.000001906 0.000002309 0.000000967 48 1 -0.000002623 0.000001745 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012980 RMS 0.000003899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010484 RMS 0.000002563 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= 7.53D-09 DEPred=-1.37D-10 R=-5.49D+01 Trust test=-5.49D+01 RLast= 1.10D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00000 0.00241 0.00326 0.00393 Eigenvalues --- 0.00475 0.00657 0.00826 0.01052 0.01426 Eigenvalues --- 0.01567 0.01607 0.01822 0.01903 0.01955 Eigenvalues --- 0.02000 0.02038 0.02054 0.02141 0.02154 Eigenvalues --- 0.02185 0.02200 0.02222 0.02234 0.02248 Eigenvalues --- 0.02286 0.02339 0.02375 0.02437 0.02585 Eigenvalues --- 0.02716 0.02903 0.03142 0.03989 0.04198 Eigenvalues --- 0.04827 0.04961 0.05087 0.05144 0.05457 Eigenvalues --- 0.05579 0.05716 0.05889 0.06179 0.06959 Eigenvalues --- 0.07004 0.08229 0.08259 0.08870 0.11693 Eigenvalues --- 0.12064 0.12962 0.13669 0.14377 0.14702 Eigenvalues --- 0.15298 0.15579 0.15713 0.15753 0.15854 Eigenvalues --- 0.15918 0.15975 0.16023 0.16522 0.17009 Eigenvalues --- 0.18052 0.18999 0.19499 0.19890 0.20420 Eigenvalues --- 0.20764 0.21505 0.22065 0.22325 0.22467 Eigenvalues --- 0.22861 0.23191 0.23901 0.24266 0.24590 Eigenvalues --- 0.24949 0.25042 0.25462 0.26086 0.26468 Eigenvalues --- 0.27803 0.28824 0.29414 0.30452 0.31122 Eigenvalues --- 0.31622 0.32321 0.33195 0.34086 0.34396 Eigenvalues --- 0.34581 0.34644 0.34723 0.35162 0.35276 Eigenvalues --- 0.35290 0.35446 0.35478 0.35540 0.35614 Eigenvalues --- 0.35659 0.35763 0.36326 0.36531 0.36861 Eigenvalues --- 0.37174 0.37614 0.38802 0.39775 0.40976 Eigenvalues --- 0.42261 0.42390 0.43829 0.44172 0.45506 Eigenvalues --- 0.45833 0.46081 0.46551 0.47387 0.47734 Eigenvalues --- 0.48382 0.48600 0.49323 0.51112 0.51753 Eigenvalues --- 0.52772 0.53542 0.54559 0.54867 0.59229 Eigenvalues --- 0.63736 0.67208 1.27749 Eigenvalue 1 is 3.39D-12 Eigenvector: D58 D57 D61 D59 D60 1 -0.29250 -0.28873 -0.28184 -0.27865 -0.27807 D62 D55 D54 D56 D37 1 -0.26799 -0.25251 -0.24874 -0.23866 0.14100 Eigenvalue 2 is 2.39D-07 Eigenvector: D50 D48 D52 D51 D76 1 0.29830 0.28842 0.28822 0.23044 0.22587 D49 D53 D75 D31 D34 1 0.22057 0.22036 0.20013 0.18250 0.15233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 120 119 118 117 116 RFO step: Lambda=-3.66670127D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01130 0.32470 0.70418 -0.03732 -0.00285 Iteration 1 RMS(Cart)= 0.00029500 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27556 0.00001 0.00004 0.00000 0.00003 3.27560 R2 3.24669 -0.00001 -0.00001 0.00000 -0.00001 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65377 0.00001 0.00002 0.00000 0.00003 2.65380 R6 1.84091 0.00000 0.00001 0.00001 0.00001 1.84092 R7 2.55555 0.00000 -0.00002 0.00000 -0.00002 2.55554 R8 2.54031 -0.00001 -0.00002 0.00000 -0.00001 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00001 0.00000 0.00000 2.56897 R12 2.49706 0.00001 0.00002 0.00000 0.00001 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00001 0.00001 0.00002 2.93581 R19 2.06053 0.00000 0.00001 0.00000 0.00001 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00001 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00001 2.90170 R24 2.84679 0.00000 0.00001 0.00000 0.00001 2.84681 R25 2.06384 0.00000 -0.00001 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78678 -0.00001 -0.00002 0.00000 -0.00002 2.78676 R32 2.71265 0.00000 0.00001 0.00000 0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00001 0.00001 0.00000 0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63595 -0.00001 -0.00002 0.00000 -0.00002 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00001 0.00000 0.00001 2.61720 R48 2.62748 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04732 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86095 0.00000 -0.00002 0.00000 -0.00002 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00001 0.00000 0.00000 2.25583 A6 1.78827 0.00001 0.00002 0.00000 0.00002 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 -0.00001 0.00000 -0.00001 1.95775 A9 2.00905 -0.00001 -0.00002 0.00000 -0.00002 2.00903 A10 2.12272 0.00000 0.00002 0.00000 0.00002 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14435 0.00000 0.00001 0.00000 0.00001 2.14436 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95446 0.00001 0.00004 0.00000 0.00004 1.95451 A16 1.90089 0.00000 0.00002 0.00000 0.00002 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86003 A18 1.93120 0.00000 0.00002 0.00000 0.00002 1.93122 A19 1.91793 -0.00001 -0.00006 0.00000 -0.00007 1.91787 A20 1.89719 0.00000 -0.00001 0.00000 -0.00001 1.89718 A21 1.91370 0.00000 -0.00003 0.00000 -0.00004 1.91366 A22 1.92944 0.00000 0.00000 0.00001 0.00000 1.92944 A23 1.86949 0.00000 0.00003 0.00000 0.00003 1.86952 A24 1.91513 0.00000 -0.00004 0.00000 -0.00004 1.91510 A25 1.90803 0.00000 0.00002 0.00001 0.00002 1.90805 A26 1.92748 0.00001 0.00002 -0.00001 0.00001 1.92749 A27 1.94400 0.00001 0.00002 0.00000 0.00002 1.94403 A28 1.92666 -0.00001 0.00000 0.00000 0.00001 1.92666 A29 1.88491 0.00000 -0.00001 0.00000 -0.00002 1.88489 A30 1.91487 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00001 1.90230 A32 1.88993 0.00000 -0.00002 0.00000 -0.00001 1.88991 A33 1.92273 0.00000 0.00000 0.00000 -0.00001 1.92272 A34 1.92545 0.00000 -0.00001 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89657 0.00000 0.00001 0.00000 0.00001 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98475 0.00000 0.00000 0.00000 -0.00001 1.98474 A40 2.14621 0.00000 -0.00003 0.00000 -0.00003 2.14618 A41 2.15214 0.00000 0.00004 0.00000 0.00004 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10985 0.00000 -0.00002 -0.00001 -0.00003 2.10982 A44 2.24716 0.00000 0.00002 0.00001 0.00003 2.24719 A45 1.99293 0.00001 0.00002 0.00000 0.00001 1.99294 A46 2.08175 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20846 0.00000 -0.00001 0.00000 -0.00001 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07935 0.00000 0.00000 0.00000 0.00000 2.07935 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00001 0.00000 0.00001 2.10023 A53 2.07649 0.00000 -0.00001 0.00000 -0.00001 2.07648 A54 2.08800 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09298 0.00000 -0.00001 0.00000 -0.00001 2.09297 A59 2.09835 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3.13828 0.00000 0.00003 0.00001 0.00003 3.13832 D105 -0.02231 0.00000 0.00001 0.00000 0.00001 -0.02230 D106 3.10865 0.00000 -0.00008 0.00000 -0.00009 3.10856 D107 -3.13285 0.00000 0.00005 -0.00001 0.00004 -3.13281 D108 -0.00189 0.00000 -0.00004 -0.00001 -0.00006 -0.00195 D109 3.13927 0.00000 -0.00003 0.00000 -0.00003 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00270 0.00000 -0.00002 0.00000 -0.00002 0.00269 D112 -3.13695 0.00000 0.00001 0.00000 0.00001 -3.13693 D113 -3.14046 0.00000 -0.00001 -0.00001 -0.00001 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00082 0.00000 -0.00004 -0.00001 -0.00004 -0.00086 D116 3.14017 0.00000 -0.00003 0.00000 -0.00003 3.14014 D117 0.00064 0.00000 0.00003 0.00001 0.00004 0.00067 D118 3.14118 0.00000 -0.00001 0.00000 -0.00001 3.14117 D119 -3.14034 0.00000 0.00002 0.00000 0.00002 -3.14032 D120 0.00020 0.00000 -0.00002 0.00000 -0.00002 0.00018 D121 3.13188 0.00000 -0.00008 0.00000 -0.00008 3.13180 D122 0.00074 0.00000 0.00001 0.00001 0.00001 0.00075 D123 -0.00869 0.00000 -0.00004 0.00000 -0.00003 -0.00872 D124 -3.13983 0.00000 0.00005 0.00001 0.00006 -3.13977 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001382 0.000006 NO RMS Displacement 0.000295 0.000004 NO Predicted change in Energy=-7.541202D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992886 7.927227 6.676599 2 9 0 -2.008193 10.812014 2.835833 3 9 0 2.410594 9.471135 -0.001297 4 8 0 1.072977 8.393566 4.469776 5 7 0 1.117580 11.168645 5.085062 6 7 0 2.150482 10.905421 5.917307 7 7 0 2.702097 12.547885 4.464175 8 7 0 -0.511204 7.358196 6.485992 9 7 0 3.789636 4.282869 11.979383 10 6 0 3.071545 11.757047 5.506367 11 6 0 1.466698 12.143136 4.227425 12 6 0 -0.104974 10.395892 5.144869 13 6 0 -0.064649 9.168942 4.192751 14 6 0 -1.365130 8.318999 4.371648 15 6 0 -1.373264 7.103728 3.433107 16 6 0 -1.499141 7.858953 5.799877 17 6 0 -2.209207 7.235578 8.040135 18 6 0 -0.890817 7.007256 7.765109 19 6 0 2.997916 4.745192 11.269000 20 6 0 0.109856 6.429470 8.681367 21 6 0 -0.108346 6.399007 10.064146 22 6 0 0.832851 5.844358 10.916437 23 6 0 2.017669 5.317030 10.389957 24 6 0 2.251552 5.349830 9.010924 25 6 0 1.300920 5.903308 8.167528 26 6 0 0.061705 9.652645 2.750734 27 6 0 1.187166 9.326248 1.996217 28 6 0 1.312064 9.800833 0.700730 29 6 0 0.351357 10.601347 0.105461 30 6 0 -0.777123 10.933162 0.846830 31 6 0 -0.900383 10.457905 2.141131 32 1 0 4.041893 11.814041 5.978961 33 1 0 0.798887 12.522181 3.467299 34 1 0 0.906317 7.948017 5.319910 35 1 0 -2.219943 8.956345 4.135334 36 1 0 -2.757700 7.021893 8.945343 37 1 0 -1.011611 6.826128 10.485602 38 1 0 0.658245 5.826234 11.985994 39 1 0 3.170449 4.941523 8.606042 40 1 0 1.475887 5.925084 7.098400 41 1 0 1.960823 8.706541 2.429058 42 1 0 0.483666 10.955196 -0.909687 43 1 0 -1.560737 11.556341 0.432904 44 1 0 -0.945926 11.045295 4.899866 45 1 0 -0.211025 10.061016 6.177062 46 1 0 -0.493680 6.482394 3.614165 47 1 0 -2.269515 6.501842 3.599606 48 1 0 -1.364741 7.426108 2.389522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903375 0.000000 3 F 8.727860 5.419681 0.000000 4 O 4.649600 4.244086 4.789663 0.000000 5 N 5.471353 3.867386 5.515839 2.842821 0.000000 6 N 5.991694 5.176754 6.095466 3.092859 1.352333 7 N 7.660165 5.277460 5.430636 4.462334 2.190547 8 N 2.553207 5.243423 7.422017 2.765276 4.374364 9 N 9.348982 12.643142 13.128463 8.981774 10.103734 10 C 7.267344 5.816234 5.999718 4.047443 2.083673 11 C 6.607588 3.972818 5.090444 3.777966 1.344269 12 C 4.096405 3.021100 5.802266 2.419221 1.447537 13 C 4.035583 2.884142 4.879363 1.404330 2.488513 14 C 2.848837 2.997896 5.891193 2.441220 3.846205 15 C 3.717736 3.809364 5.631814 2.953382 5.045474 16 C 1.733371 4.214885 7.179052 2.944618 4.279281 17 C 1.718069 6.317915 9.539649 4.986094 5.938769 18 C 2.539664 6.326331 8.791307 4.078917 5.341673 19 C 8.191777 11.531945 12.235157 7.952702 9.112491 20 C 3.986149 7.606779 9.483342 4.745817 6.033962 21 C 4.704414 8.679433 10.821099 6.055640 7.003115 22 C 6.078720 9.901782 11.612050 6.936538 7.901521 23 C 6.760755 10.171882 11.197729 6.738402 7.949431 24 C 6.292549 9.279689 9.911134 5.592440 7.110337 25 C 4.975529 7.966969 8.982787 4.463935 6.104014 26 C 5.264979 2.373995 3.622693 2.358614 2.976947 27 C 6.429313 3.622537 2.346877 2.646021 3.597254 28 C 7.599605 4.074956 1.344734 4.030294 4.596858 29 C 7.843133 3.614802 2.351432 4.943914 5.070045 30 C 6.923255 2.342295 3.608100 4.795640 4.648437 31 C 5.599407 1.354713 4.065253 3.684865 3.639238 32 H 8.067350 6.891071 6.626751 4.774070 3.125252 33 H 6.766885 3.347106 4.892611 4.257411 2.133256 34 H 4.128537 4.781995 5.735676 0.974175 3.236082 35 H 2.848605 2.275312 6.230457 3.357365 4.115254 36 H 2.454006 7.228616 10.618495 6.048660 6.864045 37 H 4.432423 8.683284 11.343835 6.556869 7.249602 38 H 6.777507 10.756083 12.651133 7.953410 8.739291 39 H 7.115046 9.725035 9.756078 5.781409 7.442353 40 H 4.914918 7.361411 7.990861 3.628416 5.628219 41 H 6.571770 4.511271 2.587184 2.247388 3.718518 42 H 8.877316 4.500976 2.596279 5.987308 6.031950 43 H 7.362421 2.555056 4.506449 5.765061 5.382032 44 H 4.131485 2.333037 6.145373 3.360449 2.075469 45 H 3.541375 3.867508 6.737430 2.709959 2.045604 46 H 4.208571 4.652436 5.517150 2.615161 5.169202 47 H 3.467402 4.385113 6.609586 3.938029 5.954666 48 H 4.613134 3.475281 4.914397 3.347522 5.237789 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471105 6.430079 0.000000 9 N 9.126543 11.223706 7.624448 0.000000 10 C 1.320036 1.359441 5.757226 9.913573 0.000000 11 C 2.203452 1.321394 5.648794 11.281520 2.088132 12 C 2.437901 3.601953 3.345330 9.962310 3.474723 13 C 3.300948 4.375592 2.955870 9.967991 4.273124 14 C 4.630137 5.868081 2.474425 10.036911 5.726417 15 C 5.748122 6.878263 3.182453 10.375530 6.760778 16 C 4.755471 6.435882 1.302892 8.885146 6.014354 17 C 6.081204 8.070254 2.305127 7.760302 7.399325 18 C 5.278216 7.382667 1.379639 6.862145 6.585040 19 C 8.204096 10.357372 6.482197 1.159830 9.076314 20 C 5.642546 7.870160 2.463315 5.387539 6.872795 21 C 6.527354 8.778779 3.726329 4.831193 7.719693 22 C 7.234765 9.490155 4.871041 3.508657 8.321088 23 C 7.159075 9.373825 5.079616 2.595309 8.150701 24 C 6.359660 8.525720 4.247545 3.509395 7.348927 25 C 5.550351 7.734890 2.868459 4.832159 6.669570 26 C 3.994949 4.276676 4.420958 11.309285 4.591422 27 C 4.335518 4.331833 5.188041 11.483559 4.666993 28 C 5.397753 4.862304 6.539116 12.798215 5.478749 29 C 6.091541 5.321031 7.209245 13.882901 6.156692 30 C 5.855030 5.272332 6.682159 13.748288 6.099371 31 C 4.875197 4.768900 5.351398 12.526713 5.365519 32 H 2.099245 2.151315 6.390801 9.632614 1.080819 33 H 3.231603 2.148635 6.123364 12.218282 3.147730 34 H 3.263598 5.011575 1.927953 8.129909 4.385395 35 H 5.106363 6.101948 3.316544 10.930943 6.141947 36 H 6.952773 8.968101 3.347873 7.718501 8.260045 37 H 6.892661 9.098775 4.065757 5.634848 8.110419 38 H 8.053190 10.292506 5.827910 3.491078 9.109562 39 H 6.621006 8.673590 4.887688 3.492369 7.487933 40 H 5.162734 7.232166 2.525349 5.645732 6.252399 41 H 4.127823 4.409887 4.938387 10.682797 4.473156 42 H 7.027702 6.027975 8.283975 14.885480 6.964613 43 H 6.653985 5.950299 7.440821 14.657799 6.873016 44 H 3.262284 3.969342 4.037261 10.875455 4.124865 45 H 2.521351 4.195805 2.736928 9.113682 3.755213 46 H 5.644398 6.908378 3.002453 9.652024 6.641779 47 H 6.655796 7.875217 3.486577 10.576285 7.731743 48 H 6.075169 6.861191 4.184998 11.331945 6.939192 11 12 13 14 15 11 C 0.000000 12 C 2.522839 0.000000 13 C 3.345453 1.553564 0.000000 14 C 4.760680 2.549382 1.563860 0.000000 15 C 5.838832 3.921356 2.560204 1.535515 0.000000 16 C 5.442704 2.967962 2.521249 1.506466 2.487531 17 C 7.220330 4.774719 4.810342 3.917150 4.684111 18 C 6.667110 4.355004 4.256428 3.668953 4.359851 19 C 10.327536 8.891756 8.889441 8.909642 9.277453 20 C 7.370523 5.318410 5.261448 4.931489 5.495317 21 C 8.339251 6.338327 6.492129 6.137623 6.787292 22 C 9.209737 7.409924 7.554225 7.334114 7.902733 23 C 9.212822 7.603381 7.588058 7.528292 7.942825 24 C 8.345470 6.779553 6.570022 6.589327 6.879498 25 C 7.381555 5.594312 5.322405 5.229922 5.568394 26 C 3.218255 2.512385 1.526220 2.538076 3.003622 27 C 3.604343 3.567601 2.533090 3.629247 3.682397 28 C 4.236493 4.702389 3.806420 4.779000 4.685216 29 C 4.540009 5.064197 4.350952 5.133790 5.126489 30 C 4.234052 4.383330 3.849062 4.427634 4.659268 31 C 3.577107 3.107887 2.563010 3.125078 3.625371 32 H 3.131743 4.461319 5.201036 6.635863 7.615271 33 H 1.080480 2.855225 3.537822 4.813269 5.837725 34 H 4.371107 2.654325 1.924556 2.489236 3.077229 35 H 4.873955 2.750373 2.166516 1.092136 2.154571 36 H 8.144411 5.732751 5.869368 4.953830 5.684023 37 H 8.577725 6.487575 6.781260 6.303497 7.067216 38 H 10.037542 8.262280 8.510635 8.263545 8.883180 39 H 8.598738 7.242808 6.914772 7.064624 7.216628 40 H 6.848851 5.128697 4.619379 4.608403 4.789701 41 H 3.910047 3.807500 2.725245 3.871151 3.833179 42 H 5.363531 6.108761 5.433804 6.185473 6.094412 43 H 4.889589 5.066409 4.698341 5.102191 5.372348 44 H 2.734627 1.090390 2.190288 2.808458 4.227286 45 H 3.309239 1.090326 2.180530 2.761539 4.198290 46 H 6.021891 4.220144 2.781433 2.169406 1.092020 47 H 6.795414 4.715581 3.510937 2.171640 1.092362 48 H 5.800456 4.242472 2.824773 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226562 1.365988 0.000000 19 C 7.735007 6.613753 5.702318 0.000000 20 C 3.596565 2.537528 1.474691 4.227709 0.000000 21 C 4.716963 3.034814 2.503558 3.719629 1.400220 22 C 5.972936 4.411658 3.775478 2.453564 2.420871 23 C 6.316498 5.202785 4.266847 1.435479 2.792230 24 C 5.538431 4.939317 3.764784 2.453885 2.420969 25 C 4.155798 3.756617 2.486836 3.720236 1.399825 26 C 3.866632 6.243157 5.748855 10.259887 6.750081 27 C 4.882318 7.241215 6.555597 10.499971 7.364995 28 C 6.138003 8.535031 7.909628 11.835959 8.746541 29 C 6.585700 8.991326 8.551649 12.881127 9.539867 30 C 5.874075 8.213807 7.955391 12.695020 9.080196 31 C 4.527635 6.847967 6.598196 11.452066 7.747487 32 H 6.810128 8.017919 7.115275 8.890615 7.194270 33 H 5.698030 7.609706 7.193098 11.233157 8.048751 34 H 2.454491 4.196866 3.177062 7.072804 3.773557 35 H 2.120031 4.267157 4.329064 9.790253 5.699078 36 H 3.489785 1.079772 2.208715 6.611344 2.939988 37 H 4.822906 2.753579 2.729190 4.584792 2.161085 38 H 6.859613 5.077237 4.648685 2.675219 3.403701 39 H 6.179889 5.875682 4.633390 2.675753 3.403952 40 H 3.778465 4.022957 2.686426 4.593759 2.150867 41 H 4.904302 7.144024 6.284335 9.742301 6.906700 42 H 7.650915 10.059147 9.629513 13.899857 10.611798 43 H 6.517582 8.772654 8.654721 13.586539 9.854585 44 H 3.356909 5.096186 4.951607 9.788312 6.059725 45 H 2.578873 3.930251 3.508484 8.030138 4.422967 46 H 2.771860 4.806197 4.202800 8.591019 5.103292 47 H 2.697484 4.501145 4.416748 9.468434 5.611679 48 H 3.440341 5.716542 5.412668 10.250132 6.538734 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789116 2.426572 1.399110 0.000000 25 C 2.414313 2.789098 2.407621 1.386130 0.000000 26 C 8.006315 9.043032 8.998949 7.905670 6.703346 27 C 8.679780 9.582245 9.339081 8.133322 7.057941 28 C 10.062979 10.965583 10.699696 9.473826 8.422820 29 C 10.818799 11.821083 11.682100 10.511729 9.379242 30 C 10.293918 11.396707 11.420292 10.344027 9.121969 31 C 8.937345 10.064537 10.148238 9.122564 7.868135 32 H 7.952095 8.385329 8.109594 7.360988 6.873102 33 H 9.046255 10.004206 10.065923 9.180666 8.133491 34 H 5.092814 5.979289 5.819156 4.709970 3.527815 35 H 6.793353 8.061475 8.385838 7.534759 6.162476 36 H 2.942582 4.261908 5.272345 5.281354 4.281195 37 H 1.084410 2.133432 3.385714 3.873288 3.401891 38 H 2.146911 1.083867 2.157465 3.408318 3.872939 39 H 3.873089 3.408431 2.156909 1.083981 2.147664 40 H 3.395592 3.872650 3.390811 2.142503 1.083569 41 H 8.240191 9.027736 8.652626 7.394119 6.420563 42 H 11.896821 12.887971 12.721007 11.531004 10.420428 43 H 11.021269 12.176226 12.283195 11.253299 9.998514 44 H 6.997094 8.149413 8.469770 7.717706 6.493533 45 H 5.341374 6.428963 6.724653 6.024145 4.851234 46 H 6.462019 7.449157 7.319583 6.159870 4.928391 47 H 6.817001 7.974520 8.117425 7.144896 5.828564 48 H 7.844318 8.946487 8.938449 7.825054 6.542937 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405801 1.385322 0.000000 29 C 2.825138 2.428871 1.384964 0.000000 30 C 2.442992 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378973 2.720556 2.394031 1.384297 32 H 5.561922 5.495528 6.274129 7.041923 7.094902 33 H 3.048137 3.539609 3.914459 3.897672 3.446106 34 H 3.196840 3.609062 4.993434 5.876956 5.635025 35 H 2.758236 4.039931 4.998474 5.055442 4.099243 36 H 7.296786 8.316392 9.605163 10.031065 9.209052 37 H 8.304781 9.118929 10.487710 11.129119 10.479916 38 H 10.014355 10.598372 11.982575 12.807925 12.337827 39 H 8.132871 8.176125 9.463639 10.594375 10.568276 40 H 5.898883 6.138693 7.481875 8.487238 8.321000 41 H 2.145982 1.081634 2.146038 3.402906 3.867510 42 H 3.908116 3.404800 2.147613 1.083162 2.162273 43 H 3.410090 3.868880 3.377355 2.162253 1.083391 44 H 2.752010 3.992040 4.927469 4.986618 4.058099 45 H 3.461339 4.469260 5.690141 6.121485 5.430698 46 H 3.332336 3.678384 4.770834 5.476393 5.248602 47 H 4.010328 4.743076 5.666969 5.990323 5.426012 48 H 2.668836 3.205846 3.956845 4.271308 3.876160 31 32 33 34 35 31 C 0.000000 32 H 6.402666 0.000000 33 H 2.984539 4.162571 0.000000 34 H 4.434899 5.021188 4.936262 0.000000 35 H 2.823608 7.125727 4.719618 3.491911 0.000000 36 H 7.845579 8.831681 8.538820 5.237031 5.212243 37 H 9.101228 8.409934 9.218432 5.623296 6.806159 38 H 10.991042 9.131668 10.836219 7.000013 8.928294 39 H 9.423228 7.408946 9.460305 4.996396 8.072321 40 H 7.125141 6.520533 7.560748 2.753125 5.623830 41 H 3.366998 5.156473 4.121547 3.169285 4.522453 42 H 3.386795 7.800773 4.659701 6.930341 6.062766 43 H 2.135573 7.887625 3.963361 6.556613 4.571927 44 H 2.820942 5.160791 2.697742 3.633231 2.563463 45 H 4.113571 4.604309 3.797377 2.539276 3.069968 46 H 4.259099 7.388514 6.178295 2.649077 3.061378 47 H 4.433070 8.585724 6.758482 3.890601 2.512777 48 H 3.077193 7.833883 5.640288 3.743964 2.474036 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726927 2.457515 0.000000 39 H 6.291742 4.957227 4.303249 0.000000 40 H 4.747362 4.297983 4.956499 2.472229 0.000000 41 H 8.219762 8.790860 10.066176 7.334419 5.456595 42 H 11.094996 12.212193 13.879312 11.572907 9.508732 43 H 9.718825 11.123542 13.085560 11.529967 9.239101 44 H 5.986333 7.000438 8.945679 8.242349 6.075795 45 H 4.835825 5.446921 7.241043 6.598751 4.560753 46 H 5.817070 6.899496 8.476142 6.381141 4.041000 47 H 5.393115 7.007455 8.908407 7.555938 5.157736 48 H 6.714352 8.125958 9.937019 8.086176 5.700507 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474802 5.983540 4.537941 0.000000 45 H 4.538619 7.176640 6.087123 1.772037 0.000000 46 H 3.517939 6.436335 6.083089 4.762103 4.410767 47 H 4.911888 6.909855 6.006524 4.907701 4.852667 48 H 3.563768 5.172605 4.574450 4.424449 4.755970 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319486 0.0729773 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4899427106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474870399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000615 -0.000098 0.000053 Rot= 1.000000 0.000002 0.000007 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 3247 386. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3661 3591. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000323 0.000002210 0.000000963 2 9 0.000000466 0.000001969 0.000001144 3 9 -0.000001419 -0.000000350 -0.000000906 4 8 -0.000002237 -0.000001862 0.000002038 5 7 0.000001998 -0.000001780 -0.000001493 6 7 0.000000499 0.000000065 -0.000000220 7 7 0.000003708 -0.000000579 -0.000001243 8 7 0.000000866 0.000001011 -0.000000188 9 7 -0.000000011 -0.000002973 -0.000002096 10 6 0.000002771 -0.000002942 0.000000234 11 6 -0.000000829 -0.000000860 0.000002418 12 6 0.000001430 -0.000000178 -0.000000393 13 6 0.000000251 0.000001324 0.000000766 14 6 -0.000000645 0.000000294 0.000001118 15 6 -0.000001177 0.000002173 0.000000497 16 6 0.000000729 0.000000890 0.000000798 17 6 -0.000000368 0.000000987 0.000000813 18 6 -0.000000375 0.000000681 0.000000141 19 6 -0.000000678 -0.000003013 -0.000001821 20 6 0.000000468 -0.000000928 0.000000140 21 6 0.000000019 0.000000086 -0.000000573 22 6 0.000000794 -0.000001557 0.000000022 23 6 0.000000147 -0.000001260 -0.000000539 24 6 -0.000000434 -0.000001281 -0.000001955 25 6 -0.000000915 -0.000001587 -0.000000969 26 6 -0.000000635 0.000000530 0.000001315 27 6 -0.000000489 0.000000504 0.000000181 28 6 -0.000001173 0.000000300 -0.000000449 29 6 -0.000000635 0.000000442 -0.000000163 30 6 -0.000000416 0.000001371 0.000001239 31 6 0.000000933 0.000001097 0.000000532 32 1 0.000002642 -0.000002220 -0.000000857 33 1 0.000001366 0.000000117 -0.000000363 34 1 -0.000000590 0.000001247 -0.000002674 35 1 -0.000000130 0.000001299 0.000001141 36 1 0.000000893 0.000001241 0.000001489 37 1 0.000000509 0.000000258 0.000000102 38 1 0.000000663 -0.000001102 -0.000000458 39 1 -0.000000821 -0.000002277 -0.000001861 40 1 -0.000000995 -0.000000837 -0.000000643 41 1 -0.000001139 -0.000000367 -0.000000817 42 1 -0.000001109 0.000000896 0.000000422 43 1 -0.000000156 0.000001970 0.000001097 44 1 0.000001599 0.000000616 0.000000705 45 1 0.000001084 0.000000231 0.000000067 46 1 -0.000002232 0.000000758 0.000000062 47 1 -0.000002070 0.000002063 0.000000765 48 1 -0.000001831 0.000001320 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002757 RMS 0.000000458 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= -7.27D-09 DEPred=-7.54D-09 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.14D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00001 0.00317 0.00356 0.00468 Eigenvalues --- 0.00676 0.00749 0.00896 0.01156 0.01293 Eigenvalues --- 0.01500 0.01607 0.01823 0.01938 0.01967 Eigenvalues --- 0.02019 0.02080 0.02098 0.02152 0.02179 Eigenvalues --- 0.02189 0.02198 0.02226 0.02239 0.02259 Eigenvalues --- 0.02290 0.02345 0.02412 0.02516 0.02566 Eigenvalues --- 0.02746 0.02907 0.03453 0.04093 0.04420 Eigenvalues --- 0.04816 0.05115 0.05140 0.05390 0.05562 Eigenvalues --- 0.05613 0.05724 0.05922 0.06381 0.06974 Eigenvalues --- 0.07255 0.08110 0.08223 0.08749 0.11624 Eigenvalues --- 0.12793 0.13347 0.13766 0.14069 0.14585 Eigenvalues --- 0.15041 0.15526 0.15638 0.15764 0.15846 Eigenvalues --- 0.15914 0.16005 0.16013 0.16336 0.16828 Eigenvalues --- 0.17944 0.18708 0.19044 0.19680 0.20447 Eigenvalues --- 0.21203 0.21756 0.22011 0.22191 0.22376 Eigenvalues --- 0.23082 0.23274 0.23934 0.24228 0.24534 Eigenvalues --- 0.25038 0.25180 0.25736 0.26333 0.27222 Eigenvalues --- 0.28116 0.28841 0.29783 0.30347 0.31674 Eigenvalues --- 0.32023 0.32559 0.33637 0.34115 0.34446 Eigenvalues --- 0.34504 0.34697 0.34846 0.34959 0.35288 Eigenvalues --- 0.35457 0.35507 0.35530 0.35596 0.35687 Eigenvalues --- 0.35758 0.36041 0.36245 0.36624 0.36737 Eigenvalues --- 0.37242 0.38459 0.39116 0.39239 0.41222 Eigenvalues --- 0.41970 0.42903 0.43750 0.43956 0.45272 Eigenvalues --- 0.45681 0.46327 0.46967 0.47378 0.47620 Eigenvalues --- 0.48336 0.49192 0.49400 0.50162 0.51053 Eigenvalues --- 0.51993 0.52966 0.53674 0.54666 0.59377 Eigenvalues --- 0.62698 0.66018 1.27704 Eigenvalue 1 is 9.91D-13 Eigenvector: D58 D57 D59 D61 D60 1 -0.30040 -0.29691 -0.29400 -0.29255 -0.28906 D62 D55 D54 D56 D76 1 -0.28615 -0.24842 -0.24493 -0.24202 -0.14242 Eigenvalue 2 is 7.33D-06 Eigenvector: D50 D65 D52 D48 D82 1 0.25004 -0.23158 0.22616 0.22593 0.18514 D63 D66 D34 D67 D72 1 -0.17919 -0.17895 0.17626 -0.17125 0.15046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 121 120 119 118 117 RFO step: Lambda=-1.09568726D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.01066 0.00960 0.22239 0.84741 -0.06873 Iteration 1 RMS(Cart)= 0.00006830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 -0.00001 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49707 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06041 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 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 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 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0.00000 0.00000 -0.00001 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.607155D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927201 6.676584 2 9 0 -2.008232 10.811975 2.835820 3 9 0 2.410622 9.471271 -0.001286 4 8 0 1.072944 8.393522 4.469730 5 7 0 1.117599 11.168566 5.085079 6 7 0 2.150458 10.905306 5.917367 7 7 0 2.702186 12.547757 4.464260 8 7 0 -0.511204 7.358210 6.485982 9 7 0 3.789690 4.282984 11.979376 10 6 0 3.071567 11.756899 5.506464 11 6 0 1.466778 12.143053 4.227464 12 6 0 -0.104988 10.395860 5.144844 13 6 0 -0.064673 9.168919 4.192723 14 6 0 -1.365157 8.318978 4.371629 15 6 0 -1.373309 7.103705 3.433095 16 6 0 -1.499145 7.858945 5.799864 17 6 0 -2.209208 7.235577 8.040128 18 6 0 -0.890815 7.007267 7.765097 19 6 0 2.997945 4.745275 11.269000 20 6 0 0.109863 6.429495 8.681362 21 6 0 -0.108346 6.399026 10.064139 22 6 0 0.832860 5.844401 10.916435 23 6 0 2.017692 5.317101 10.389957 24 6 0 2.251581 5.349904 9.010924 25 6 0 1.300939 5.903359 8.167526 26 6 0 0.061685 9.652644 2.750716 27 6 0 1.187169 9.326301 1.996208 28 6 0 1.312067 9.800914 0.700731 29 6 0 0.351342 10.601402 0.105460 30 6 0 -0.777154 10.933176 0.846824 31 6 0 -0.900413 10.457895 2.141118 32 1 0 4.041898 11.813862 5.979096 33 1 0 0.799011 12.522116 3.467308 34 1 0 0.906299 7.947988 5.319872 35 1 0 -2.219974 8.956322 4.135327 36 1 0 -2.757689 7.021891 8.945344 37 1 0 -1.011621 6.826131 10.485592 38 1 0 0.658252 5.826276 11.985990 39 1 0 3.170486 4.941611 8.606046 40 1 0 1.475906 5.925135 7.098399 41 1 0 1.960842 8.706613 2.429045 42 1 0 0.483649 10.955272 -0.909680 43 1 0 -1.560780 11.556344 0.432903 44 1 0 -0.945906 11.045292 4.899806 45 1 0 -0.211091 10.060995 6.177033 46 1 0 -0.493773 6.482318 3.614200 47 1 0 -2.269605 6.501873 3.599549 48 1 0 -1.364714 7.426079 2.389509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903361 0.000000 3 F 8.727892 5.419680 0.000000 4 O 4.649593 4.244081 4.789666 0.000000 5 N 5.471335 3.867447 5.515780 2.842801 0.000000 6 N 5.991628 5.176808 6.095456 3.092854 1.352333 7 N 7.660148 5.277575 5.430550 4.462300 2.190548 8 N 2.553208 5.243402 7.422044 2.765262 4.374282 9 N 9.348978 12.643110 13.128458 8.981761 10.103595 10 C 7.267288 5.816320 5.999688 4.047421 2.083672 11 C 6.607593 3.972926 5.090342 3.777933 1.344267 12 C 4.096403 3.021106 5.802224 2.419227 1.447537 13 C 4.035582 2.884136 4.879366 1.404331 2.488505 14 C 2.848832 2.997880 5.891236 2.441212 3.846198 15 C 3.717718 3.809347 5.631916 2.953370 5.045470 16 C 1.733374 4.214868 7.179082 2.944601 4.279236 17 C 1.718069 6.317897 9.539679 4.986091 5.938716 18 C 2.539662 6.326310 8.791331 4.078909 5.341595 19 C 8.191771 11.531920 12.235167 7.952698 9.112367 20 C 3.986147 7.606761 9.483368 4.745816 6.033869 21 C 4.704410 8.679417 10.821121 6.055648 7.003034 22 C 6.078717 9.901764 11.612069 6.936546 7.901425 23 C 6.760750 10.171857 11.197742 6.738397 7.949310 24 C 6.292546 9.279662 9.911149 5.592427 7.110204 25 C 4.975527 7.966945 8.982810 4.463921 6.103892 26 C 5.264984 2.373994 3.622694 2.358610 2.976949 27 C 6.429335 3.622535 2.346878 2.646023 3.597208 28 C 7.599627 4.074952 1.344736 4.030296 4.596825 29 C 7.843147 3.614802 2.351431 4.943915 5.070053 30 C 6.923258 2.342295 3.608098 4.795639 4.648473 31 C 5.599406 1.354712 4.065252 3.684862 3.639276 32 H 8.067277 6.891156 6.626745 4.774055 3.125251 33 H 6.766924 3.347234 4.892452 4.257367 2.133255 34 H 4.128537 4.781989 5.735687 0.974173 3.236031 35 H 2.848594 2.275302 6.230502 3.357362 4.115270 36 H 2.454013 7.228603 10.618526 6.048657 6.863994 37 H 4.432420 8.683271 11.343858 6.556884 7.249542 38 H 6.777504 10.756066 12.651149 7.953421 8.739201 39 H 7.115044 9.725009 9.756094 5.781391 7.442212 40 H 4.914915 7.361386 7.990889 3.628391 5.628091 41 H 6.571802 4.511270 2.587182 2.247394 3.718439 42 H 8.877329 4.500975 2.596279 5.987310 6.031959 43 H 7.362417 2.555055 4.506449 5.765059 5.382084 44 H 4.131537 2.333026 6.145285 3.360448 2.075470 45 H 3.541337 3.867479 6.737417 2.710000 2.045603 46 H 4.208502 4.652461 5.517345 2.615193 5.169229 47 H 3.467399 4.385040 6.609679 3.938044 5.954660 48 H 4.613145 3.475284 4.914455 3.347453 5.237766 6 7 8 9 10 6 N 0.000000 7 N 2.261320 0.000000 8 N 4.470980 6.429979 0.000000 9 N 9.126346 11.223462 7.624440 0.000000 10 C 1.320035 1.359444 5.757097 9.913309 0.000000 11 C 2.203453 1.321397 5.648720 11.281344 2.088133 12 C 2.437901 3.601955 3.345292 9.962259 3.474722 13 C 3.300946 4.375590 2.955858 9.967971 4.273120 14 C 4.630112 5.868085 2.474429 10.036907 5.726401 15 C 5.748105 6.878274 3.182471 10.375546 6.760769 16 C 4.755389 6.435836 1.302890 8.885136 6.014278 17 C 6.081094 8.070184 2.305130 7.760300 7.399215 18 C 5.278083 7.382561 1.379637 6.862142 6.584899 19 C 8.203913 10.357156 6.482192 1.159831 9.076074 20 C 5.642391 7.870020 2.463316 5.387535 6.872619 21 C 6.527210 8.778646 3.726330 4.831195 7.719524 22 C 7.234605 9.489991 4.871041 3.508662 8.320891 23 C 7.158891 9.373622 5.079612 2.595310 8.150469 24 C 6.359466 8.525508 4.247541 3.509389 7.348687 25 C 5.550169 7.734707 2.868457 4.832152 6.669356 26 C 3.994973 4.276699 4.420955 11.309263 4.591451 27 C 4.335513 4.331782 5.188056 11.483546 4.666976 28 C 5.397766 4.862276 6.539132 12.798203 5.478758 29 C 6.091587 5.321081 7.209254 13.882886 6.156756 30 C 5.855091 5.272430 6.682156 13.748267 6.099460 31 C 4.875248 4.768986 5.351390 12.526688 5.365593 32 H 2.099245 2.151315 6.390658 9.632295 1.080818 33 H 3.231605 2.148638 6.123314 12.218132 3.147733 34 H 3.263535 5.011502 1.927943 8.129895 4.385317 35 H 5.106357 6.101988 3.316540 10.930932 6.141959 36 H 6.952658 8.968029 3.347875 7.718493 8.259928 37 H 6.892539 9.098670 4.065759 5.634853 8.110278 38 H 8.053038 10.292347 5.827910 3.491088 9.109371 39 H 6.620809 8.673358 4.887685 3.492357 7.487679 40 H 5.162554 7.231983 2.525345 5.645723 6.252189 41 H 4.127783 4.409770 4.938415 10.682790 4.473082 42 H 7.027753 6.028030 8.283985 14.885466 6.964684 43 H 6.654057 5.950430 7.440813 14.657774 6.873127 44 H 3.262284 3.969342 4.037263 10.875431 4.124864 45 H 2.521349 4.195802 2.736890 9.113663 3.755209 46 H 5.644410 6.908423 3.002436 9.652010 6.641801 47 H 6.655784 7.875224 3.486658 10.576390 7.731736 48 H 6.075133 6.861184 4.184995 11.331924 6.939164 11 12 13 14 15 11 C 0.000000 12 C 2.522839 0.000000 13 C 3.345448 1.553559 0.000000 14 C 4.760691 2.549377 1.563862 0.000000 15 C 5.838848 3.921353 2.560209 1.535514 0.000000 16 C 5.442676 2.967940 2.521239 1.506466 2.487532 17 C 7.220290 4.774704 4.810339 3.917150 4.684108 18 C 6.667037 4.354976 4.256420 3.668952 4.359856 19 C 10.327381 8.891715 8.889429 8.909643 9.277471 20 C 7.370425 5.318380 5.261443 4.931493 5.495331 21 C 8.339162 6.338309 6.492129 6.137627 6.787301 22 C 9.209625 7.409899 7.554223 7.334119 7.902747 23 C 9.212677 7.603339 7.588046 7.528293 7.942844 24 C 8.345314 6.779503 6.570005 6.589328 6.879522 25 C 7.381420 5.594265 5.322390 5.229925 5.568418 26 C 3.218262 2.512369 1.526217 2.538090 3.003654 27 C 3.604272 3.567567 2.533092 3.629282 3.682475 28 C 4.236437 4.702355 3.806421 4.779033 4.685295 29 C 4.540022 5.064175 4.350953 5.133812 5.126545 30 C 4.234119 4.383319 3.849061 4.427643 4.659297 31 C 3.577176 3.107880 2.563007 3.125081 3.625386 32 H 3.131744 4.461319 5.201036 6.635842 7.615259 33 H 1.080481 2.855224 3.537811 4.813292 5.837750 34 H 4.371047 2.654319 1.924558 2.489238 3.077232 35 H 4.874001 2.750375 2.166522 1.092135 2.154567 36 H 8.144372 5.732738 5.869367 4.953832 5.684021 37 H 8.577661 6.487568 6.781266 6.303501 7.067218 38 H 10.037435 8.262259 8.510635 8.263549 8.883191 39 H 8.598567 7.242753 6.914753 7.064627 7.216658 40 H 6.848712 5.128644 4.619358 4.608405 4.789730 41 H 3.909926 3.807462 2.725251 3.871196 3.833275 42 H 5.363545 6.108739 5.433804 6.185495 6.094469 43 H 4.889686 5.066403 4.698338 5.102192 5.372363 44 H 2.734624 1.090390 2.190278 2.808474 4.227295 45 H 3.309233 1.090324 2.180534 2.761517 4.198275 46 H 6.021941 4.220170 2.781482 2.169408 1.092019 47 H 6.795421 4.715574 3.510942 2.171637 1.092362 48 H 5.800454 4.242450 2.824744 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431369 0.000000 18 C 2.226558 1.365989 0.000000 19 C 7.734999 6.613748 5.702315 0.000000 20 C 3.596563 2.537526 1.474692 4.227705 0.000000 21 C 4.716962 3.034808 2.503559 3.719627 1.400220 22 C 5.972934 4.411654 3.775480 2.453563 2.420870 23 C 6.316491 5.202780 4.266844 1.435479 2.792226 24 C 5.538424 4.939316 3.764783 2.453884 2.420968 25 C 4.155793 3.756617 2.486835 3.720232 1.399825 26 C 3.866633 6.243159 5.748851 10.259876 6.750079 27 C 4.882338 7.241234 6.555610 10.499971 7.365009 28 C 6.138022 8.535050 7.909641 11.835961 8.746555 29 C 6.585713 8.991337 8.551655 12.881124 9.539875 30 C 5.874077 8.213807 7.955387 12.695008 9.080194 31 C 4.527631 6.847962 6.598186 11.452050 7.747480 32 H 6.810041 8.017784 7.115112 8.890323 7.194064 33 H 5.698027 7.609701 7.193057 11.233030 8.048684 34 H 2.454482 4.196868 3.177058 7.072799 3.773559 35 H 2.120027 4.267148 4.329055 9.790245 5.699073 36 H 3.489790 1.079773 2.208714 6.611330 2.939978 37 H 4.822906 2.753571 2.729193 4.584791 2.161086 38 H 6.859611 5.077232 4.648687 2.675220 3.403700 39 H 6.179883 5.875683 4.633389 2.675751 3.403951 40 H 3.778458 4.022956 2.686422 4.593755 2.150866 41 H 4.904332 7.144054 6.284359 9.742309 6.906725 42 H 7.650928 10.059158 9.629520 13.899856 10.611807 43 H 6.517578 8.772647 8.654711 13.586523 9.854577 44 H 3.356931 5.096222 4.951624 9.788300 6.059735 45 H 2.578831 3.930213 3.508451 8.030126 4.422948 46 H 2.771822 4.806136 4.202755 8.591005 5.103263 47 H 2.697525 4.501190 4.416817 9.468538 5.611767 48 H 3.440344 5.716551 5.412664 10.250116 6.538729 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407645 1.399661 0.000000 24 C 2.789117 2.426576 1.399111 0.000000 25 C 2.414314 2.789099 2.407619 1.386128 0.000000 26 C 8.006316 9.043030 8.998938 7.905657 6.703336 27 C 8.679794 9.582256 9.339083 8.133324 7.057949 28 C 10.062993 10.965594 10.699700 9.473831 8.422831 29 C 10.818806 11.821087 11.682099 10.511728 9.379246 30 C 10.293916 11.396703 11.420282 10.344017 9.121963 31 C 8.937340 10.064529 10.148223 9.122547 7.868122 32 H 7.951890 8.385089 8.109316 7.360705 6.872855 33 H 9.046198 10.004125 10.065807 9.180537 8.133383 34 H 5.092824 5.979297 5.819151 4.709956 3.527801 35 H 6.793346 8.061469 8.385829 7.534753 6.162471 36 H 2.942564 4.261892 5.272331 5.281347 4.281189 37 H 1.084411 2.133432 3.385713 3.873291 3.401892 38 H 2.146911 1.083866 2.157466 3.408321 3.872939 39 H 3.873091 3.408434 2.156911 1.083981 2.147665 40 H 3.395591 3.872651 3.390809 2.142501 1.083568 41 H 8.240216 9.027757 8.652637 7.394130 6.420582 42 H 11.896829 12.887977 12.721008 11.531006 10.420434 43 H 11.021261 12.176216 12.283180 11.253285 9.998503 44 H 6.997116 8.149424 8.469760 7.717685 6.493519 45 H 5.341364 6.428953 6.724636 6.024124 4.851210 46 H 6.461981 7.449129 7.319567 6.159866 4.928383 47 H 6.817078 7.974609 8.117526 7.145008 5.828673 48 H 7.844313 8.946480 8.938435 7.825039 6.542925 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405801 1.385322 0.000000 29 C 2.825141 2.428871 1.384963 0.000000 30 C 2.442994 2.785981 2.380799 1.390395 0.000000 31 C 1.394874 2.378970 2.720553 2.394032 1.384298 32 H 5.561960 5.495529 6.274159 7.042007 7.095004 33 H 3.048118 3.539496 3.914347 3.897636 3.446152 34 H 3.196840 3.609069 4.993440 5.876962 5.635026 35 H 2.758257 4.039968 4.998510 5.055470 4.099260 36 H 7.296790 8.316412 9.605182 10.031078 9.209055 37 H 8.304785 9.118946 10.487724 11.129127 10.479916 38 H 10.014353 10.598382 11.982583 12.807928 12.337822 39 H 8.132857 8.176125 9.463644 10.594375 10.568265 40 H 5.898872 6.138702 7.481889 8.487245 8.320994 41 H 2.145982 1.081634 2.146036 3.402905 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410091 3.868880 3.377353 2.162254 1.083392 44 H 2.751963 3.991970 4.927388 4.986546 4.058042 45 H 3.461330 4.469252 5.690127 6.121468 5.430677 46 H 3.332432 3.678547 4.771000 5.476526 5.248697 47 H 4.010335 4.743141 5.667027 5.990339 5.425989 48 H 2.668834 3.205875 3.956889 4.271347 3.876188 31 32 33 34 35 31 C 0.000000 32 H 6.402746 0.000000 33 H 2.984599 4.162573 0.000000 34 H 4.434897 5.021109 4.936208 0.000000 35 H 2.823620 7.125733 4.719683 3.491914 0.000000 36 H 7.845577 8.831534 8.538821 5.237032 5.212238 37 H 9.101226 8.409758 9.218402 5.623312 6.806151 38 H 10.991034 9.131431 10.836145 7.000023 8.928286 39 H 9.423211 7.408648 9.460157 4.996377 8.072317 40 H 7.125127 6.520296 7.560633 2.753098 5.623827 41 H 3.366997 5.156418 4.121395 3.169299 4.522496 42 H 3.386795 7.800868 4.659665 6.930347 6.062794 43 H 2.135573 7.887747 3.963451 6.556613 4.571935 44 H 2.820898 5.160790 2.697739 3.633237 2.563489 45 H 4.113551 4.604306 3.797372 2.539308 3.069932 46 H 4.259171 7.388532 6.178352 2.649096 3.061379 47 H 4.433037 8.585718 6.758492 3.890646 2.512736 48 H 3.077203 7.833852 5.640297 3.743918 2.474064 36 37 38 39 40 36 H 0.000000 37 H 2.336544 0.000000 38 H 4.726910 2.457515 0.000000 39 H 6.291736 4.957230 4.303252 0.000000 40 H 4.747358 4.297983 4.956499 2.472229 0.000000 41 H 8.219791 8.790887 10.066195 7.334427 5.456616 42 H 11.095010 12.212201 13.879316 11.572910 9.508742 43 H 9.718822 11.123535 13.085549 11.529953 9.239091 44 H 5.986375 7.000474 8.945695 8.242319 6.075771 45 H 4.835789 5.446914 7.241035 6.598732 4.560726 46 H 5.817005 6.899449 8.476109 6.381152 4.041006 47 H 5.393160 7.007514 8.908489 7.556059 5.157852 48 H 6.714367 8.125957 9.937013 8.086159 5.700492 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474736 5.983466 4.537892 0.000000 45 H 4.538619 7.176622 6.087098 1.772034 0.000000 46 H 3.518127 6.436472 6.083165 4.762136 4.410777 47 H 4.911990 6.909871 6.006476 4.907699 4.852655 48 H 3.563798 5.172649 4.574476 4.424443 4.755941 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729781 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4939337584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4514780860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000067 0.000003 -0.000007 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2929 902. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000518 0.000002430 0.000001404 2 9 0.000000011 0.000001738 0.000000775 3 9 -0.000002476 -0.000000530 -0.000000245 4 8 -0.000001034 0.000000064 0.000000756 5 7 0.000000454 -0.000001279 0.000000568 6 7 0.000000353 -0.000000645 -0.000001345 7 7 0.000001691 -0.000002272 0.000000257 8 7 0.000002032 -0.000001056 -0.000000097 9 7 -0.000001292 -0.000003655 -0.000002295 10 6 0.000002475 -0.000000647 -0.000001071 11 6 0.000002131 -0.000000627 0.000000479 12 6 0.000002621 0.000002376 0.000000116 13 6 0.000000215 -0.000002601 0.000000199 14 6 0.000001306 0.000001595 0.000001255 15 6 -0.000001688 0.000001787 0.000000314 16 6 -0.000004663 0.000001011 0.000000072 17 6 0.000001088 0.000000085 -0.000000338 18 6 -0.000000926 0.000000895 0.000003929 19 6 0.000001540 -0.000001282 -0.000001580 20 6 -0.000000084 0.000000103 -0.000000872 21 6 0.000000123 0.000000851 -0.000000114 22 6 0.000000803 -0.000001319 -0.000001533 23 6 0.000000175 -0.000003064 -0.000000254 24 6 -0.000000760 -0.000001822 -0.000000444 25 6 -0.000001275 -0.000001641 -0.000001319 26 6 -0.000001603 0.000001453 -0.000000181 27 6 -0.000000660 -0.000000757 0.000000215 28 6 0.000001096 -0.000000191 -0.000001406 29 6 -0.000001555 0.000001371 0.000000283 30 6 -0.000000975 0.000001259 0.000002066 31 6 0.000000988 0.000001401 -0.000000034 32 1 0.000002891 -0.000002541 -0.000000671 33 1 0.000001571 0.000000209 0.000000462 34 1 -0.000000977 0.000000888 -0.000001348 35 1 -0.000000299 0.000002209 0.000000721 36 1 0.000000599 0.000001442 0.000000383 37 1 0.000000817 -0.000000017 -0.000000122 38 1 0.000000676 -0.000001367 -0.000000037 39 1 -0.000000836 -0.000002128 -0.000001746 40 1 -0.000000790 -0.000000580 -0.000001073 41 1 -0.000001033 -0.000000655 -0.000000545 42 1 -0.000000852 0.000000910 0.000000180 43 1 -0.000000007 0.000001781 0.000001100 44 1 0.000001491 0.000000877 0.000001070 45 1 0.000001375 -0.000000471 0.000000843 46 1 -0.000001540 0.000000806 -0.000000051 47 1 -0.000001871 0.000002023 0.000001072 48 1 -0.000001843 0.000001586 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004663 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002575 RMS 0.000000501 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 DE= -3.41D-11 DEPred=-2.61D-10 R= 1.31D-01 Trust test= 1.31D-01 RLast= 3.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00040 0.00271 0.00396 0.00489 Eigenvalues --- 0.00677 0.00792 0.00914 0.01108 0.01394 Eigenvalues --- 0.01489 0.01605 0.01809 0.01942 0.02008 Eigenvalues --- 0.02037 0.02083 0.02104 0.02156 0.02184 Eigenvalues --- 0.02190 0.02200 0.02219 0.02240 0.02273 Eigenvalues --- 0.02302 0.02341 0.02431 0.02467 0.02552 Eigenvalues --- 0.02801 0.02866 0.03463 0.04135 0.04415 Eigenvalues --- 0.04842 0.05009 0.05153 0.05448 0.05570 Eigenvalues --- 0.05647 0.05781 0.06072 0.06475 0.07172 Eigenvalues --- 0.07493 0.08131 0.08245 0.08970 0.10989 Eigenvalues --- 0.12568 0.13424 0.13899 0.14134 0.14666 Eigenvalues --- 0.15352 0.15484 0.15670 0.15719 0.15847 Eigenvalues --- 0.15902 0.15982 0.16014 0.16398 0.16984 Eigenvalues --- 0.17780 0.18797 0.19486 0.19549 0.20563 Eigenvalues --- 0.21436 0.21792 0.22201 0.22277 0.22591 Eigenvalues --- 0.23089 0.23252 0.23992 0.24173 0.24365 Eigenvalues --- 0.25045 0.25133 0.25827 0.25881 0.27241 Eigenvalues --- 0.28352 0.29185 0.29681 0.30492 0.31349 Eigenvalues --- 0.32094 0.32555 0.32835 0.34174 0.34459 Eigenvalues --- 0.34565 0.34702 0.34868 0.34980 0.35229 Eigenvalues --- 0.35457 0.35514 0.35532 0.35564 0.35682 Eigenvalues --- 0.35831 0.35952 0.36290 0.36486 0.36699 Eigenvalues --- 0.37426 0.38421 0.39242 0.39486 0.41247 Eigenvalues --- 0.42025 0.42647 0.43635 0.44093 0.45086 Eigenvalues --- 0.45416 0.46287 0.46540 0.47106 0.47674 Eigenvalues --- 0.48345 0.49266 0.49445 0.49656 0.50734 Eigenvalues --- 0.51805 0.53241 0.53525 0.54406 0.59322 Eigenvalues --- 0.63237 0.64645 1.27766 Eigenvalue 1 is 5.44D-12 Eigenvector: D57 D59 D58 D60 D62 1 0.25345 0.25303 0.24299 0.22884 0.22842 D61 D54 D56 D55 D50 1 0.21839 0.18231 0.18189 0.17186 0.16981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 122 121 120 119 118 RFO step: Lambda=-1.43271479D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00354 -0.03418 0.01257 0.32689 0.69118 Iteration 1 RMS(Cart)= 0.00006145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 -0.00001 -0.00001 3.27559 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 -0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00001 0.00001 2.54030 R9 2.73545 0.00000 0.00000 0.00001 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 -0.00001 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46210 0.00000 0.00001 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06053 R20 2.06041 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00001 0.00001 2.95528 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 -0.00001 -0.00001 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 -0.00001 0.00000 2.64528 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64393 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 -0.00001 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 -0.00001 -0.00002 1.86092 A3 1.91280 0.00000 0.00000 0.00000 -0.00001 1.91279 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 0.00000 -0.00001 -0.00001 1.95774 A9 2.00904 0.00000 0.00000 0.00000 0.00000 2.00904 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20984 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90090 A17 1.86003 0.00000 0.00000 0.00000 0.00000 1.86003 A18 1.93122 0.00000 0.00000 0.00000 0.00001 1.93122 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89718 0.00000 0.00000 0.00001 0.00001 1.89718 A21 1.91367 0.00000 -0.00001 0.00000 -0.00001 1.91366 A22 1.92943 0.00000 0.00000 -0.00001 0.00000 1.92943 A23 1.86952 0.00000 0.00000 0.00000 0.00001 1.86953 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 -0.00001 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00001 0.00001 1.92751 A27 1.94403 0.00000 -0.00001 0.00000 -0.00001 1.94403 A28 1.92665 0.00000 0.00001 0.00001 0.00002 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A31 1.90230 0.00000 0.00000 -0.00001 -0.00001 1.90228 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00001 0.00000 1.92273 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89872 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 0.00001 0.00001 1.98475 A40 2.14617 0.00000 0.00001 0.00001 0.00002 2.14618 A41 2.15219 0.00000 -0.00001 -0.00002 -0.00002 2.15216 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 -0.00001 2.10983 A44 2.24718 0.00000 0.00000 0.00001 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00001 2.20845 A48 2.11340 0.00000 0.00000 -0.00001 -0.00001 2.11339 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07648 0.00000 0.00000 -0.00001 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09835 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08799 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08521 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08877 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00001 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.08382 0.00000 0.00000 -0.00001 -0.00001 2.08381 A82 2.05165 0.00000 0.00000 0.00001 0.00000 2.05166 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 -0.00001 -0.00002 3.14139 A85 3.14197 0.00000 0.00003 -0.00001 0.00002 3.14199 D1 0.00023 0.00000 -0.00001 0.00001 0.00000 0.00023 D2 3.12769 0.00000 -0.00001 0.00000 0.00000 3.12769 D3 0.00808 0.00000 0.00001 0.00000 0.00001 0.00809 D4 -3.11299 0.00000 0.00001 0.00002 0.00002 -3.11297 D5 1.26200 0.00000 0.00002 0.00001 0.00003 1.26202 D6 -0.85163 0.00000 0.00002 0.00001 0.00003 -0.85160 D7 -2.95253 0.00000 0.00002 0.00000 0.00002 -2.95251 D8 0.00515 0.00000 0.00000 -0.00001 -0.00001 0.00514 D9 3.08653 0.00000 0.00000 0.00001 0.00001 3.08653 D10 -0.00620 0.00000 0.00000 0.00001 0.00002 -0.00619 D11 -3.14045 0.00000 0.00000 0.00003 0.00004 -3.14041 D12 -3.08117 0.00000 0.00000 -0.00001 -0.00001 -3.08117 D13 0.06778 0.00000 0.00001 0.00001 0.00001 0.06779 D14 -1.58407 0.00000 0.00001 -0.00003 -0.00002 -1.58409 D15 2.55745 0.00000 0.00000 -0.00003 -0.00002 2.55742 D16 0.51364 0.00000 0.00000 -0.00003 -0.00003 0.51361 D17 1.48424 0.00000 0.00001 0.00000 0.00001 1.48425 D18 -0.65742 0.00000 0.00000 0.00000 0.00000 -0.65742 D19 -2.70123 0.00000 0.00000 0.00000 0.00000 -2.70124 D20 -0.00263 0.00000 0.00000 0.00001 0.00001 -0.00262 D21 3.13200 0.00000 0.00001 0.00001 0.00001 3.13201 D22 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D23 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13542 D24 0.00422 0.00000 0.00000 -0.00001 -0.00001 0.00421 D25 3.13812 0.00000 0.00000 -0.00003 -0.00003 3.13809 D26 -0.00848 0.00000 0.00000 -0.00002 -0.00002 -0.00850 D27 -3.13589 0.00000 0.00000 -0.00001 -0.00001 -3.13590 D28 0.01512 0.00000 0.00001 0.00002 0.00003 0.01515 D29 -3.13635 0.00000 -0.00002 0.00002 0.00001 -3.13635 D30 0.95116 0.00000 0.00003 0.00001 0.00004 0.95120 D31 3.07342 0.00000 0.00003 0.00000 0.00003 3.07345 D32 -1.09348 0.00000 0.00003 0.00001 0.00004 -1.09344 D33 3.07552 0.00000 0.00003 0.00001 0.00004 3.07556 D34 -1.08541 0.00000 0.00003 0.00000 0.00003 -1.08537 D35 1.03088 0.00000 0.00003 0.00001 0.00004 1.03092 D36 -1.11248 0.00000 0.00003 0.00002 0.00005 -1.11243 D37 1.00978 0.00000 0.00003 0.00001 0.00004 1.00982 D38 3.12607 0.00000 0.00003 0.00002 0.00005 3.12612 D39 -1.04168 0.00000 -0.00002 -0.00001 -0.00003 -1.04171 D40 1.09010 0.00000 -0.00002 0.00001 -0.00001 1.09009 D41 -3.12999 0.00000 -0.00001 0.00001 -0.00001 -3.13000 D42 3.12872 0.00000 -0.00001 0.00000 -0.00002 3.12871 D43 -1.02268 0.00000 -0.00001 0.00002 0.00000 -1.02268 D44 1.04041 0.00000 -0.00001 0.00001 0.00001 1.04042 D45 1.02419 0.00000 -0.00002 0.00000 -0.00002 1.02417 D46 -3.12722 0.00000 -0.00002 0.00002 0.00000 -3.12722 D47 -1.06412 0.00000 -0.00001 0.00001 0.00000 -1.06412 D48 -0.02910 0.00000 0.00002 -0.00002 0.00000 -0.02910 D49 -3.13862 0.00000 0.00001 -0.00001 0.00000 -3.13863 D50 2.04321 0.00000 0.00001 -0.00003 -0.00001 2.04320 D51 -1.06632 0.00000 0.00000 -0.00002 -0.00001 -1.06633 D52 -2.13123 0.00000 0.00001 -0.00002 -0.00001 -2.13124 D53 1.04243 0.00000 0.00000 -0.00001 -0.00001 1.04242 D54 1.00683 0.00000 -0.00005 -0.00001 -0.00006 1.00676 D55 3.10338 0.00000 -0.00005 -0.00001 -0.00006 3.10331 D56 -1.08917 0.00000 -0.00005 -0.00001 -0.00006 -1.08923 D57 -1.13175 0.00000 -0.00006 -0.00003 -0.00008 -1.13183 D58 0.96480 0.00000 -0.00006 -0.00003 -0.00009 0.96472 D59 3.05545 0.00000 -0.00006 -0.00003 -0.00008 3.05536 D60 3.08479 0.00000 -0.00006 -0.00002 -0.00008 3.08471 D61 -1.10185 0.00000 -0.00006 -0.00002 -0.00008 -1.10193 D62 0.98880 0.00000 -0.00006 -0.00002 -0.00008 0.98872 D63 2.36963 0.00000 -0.00003 0.00000 -0.00003 2.36961 D64 -0.78744 0.00000 -0.00003 -0.00001 -0.00003 -0.78747 D65 -1.76469 0.00000 -0.00003 0.00002 -0.00002 -1.76471 D66 1.36142 0.00000 -0.00003 0.00001 -0.00002 1.36139 D67 0.30961 0.00000 -0.00003 0.00000 -0.00003 0.30958 D68 -2.84747 0.00000 -0.00003 -0.00001 -0.00004 -2.84750 D69 -0.01465 0.00000 -0.00001 -0.00001 -0.00002 -0.01467 D70 3.13767 0.00000 0.00001 -0.00001 0.00000 3.13767 D71 3.10436 0.00000 -0.00001 -0.00003 -0.00003 3.10433 D72 -0.02650 0.00000 0.00002 -0.00003 -0.00001 -0.02651 D73 2.83208 0.00000 -0.00001 0.00000 -0.00001 2.83206 D74 -0.30734 0.00000 -0.00002 0.00000 -0.00002 -0.30736 D75 -0.32073 0.00000 -0.00003 -0.00001 -0.00004 -0.32077 D76 2.82303 0.00000 -0.00004 0.00000 -0.00004 2.82299 D77 3.13247 0.00000 -0.00002 0.00001 -0.00001 3.13246 D78 -0.02776 0.00000 -0.00001 0.00002 0.00001 -0.02774 D79 -0.01128 0.00000 -0.00001 0.00001 0.00000 -0.01128 D80 3.11168 0.00000 0.00000 0.00002 0.00002 3.11170 D81 -3.13611 0.00000 0.00001 -0.00001 0.00000 -3.13610 D82 -0.00095 0.00000 0.00003 -0.00003 0.00000 -0.00095 D83 0.00762 0.00000 0.00000 -0.00001 0.00000 0.00761 D84 -3.14041 0.00000 0.00001 -0.00002 -0.00001 -3.14042 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13917 0.00000 0.00001 0.00000 0.00002 3.13919 D87 -3.11593 0.00000 0.00000 -0.00001 -0.00002 -3.11595 D88 0.01597 0.00000 0.00000 -0.00001 -0.00001 0.01596 D89 3.13809 0.00000 0.00000 0.00002 0.00002 3.13811 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00001 0.00001 0.00618 D92 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13145 D93 3.14150 0.00000 -0.00001 -0.00002 -0.00003 3.14147 D94 0.00301 0.00000 -0.00001 0.00000 -0.00001 0.00300 D95 -0.00409 0.00000 -0.00001 0.00000 -0.00001 -0.00409 D96 3.14061 0.00000 -0.00001 0.00002 0.00001 3.14063 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13516 0.00000 0.00000 0.00002 0.00001 -3.13515 D99 3.13845 0.00000 0.00001 -0.00002 -0.00001 3.13844 D100 0.00332 0.00000 0.00000 0.00000 -0.00001 0.00331 D101 -3.10954 0.00000 0.00000 -0.00001 -0.00001 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 -0.00002 -0.00001 0.00169 D104 3.13830 0.00000 0.00001 -0.00001 0.00000 3.13830 D105 -0.02230 0.00000 0.00000 -0.00002 -0.00002 -0.02232 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13279 0.00000 -0.00001 -0.00001 -0.00002 -3.13281 D108 -0.00193 0.00000 -0.00001 0.00001 0.00000 -0.00192 D109 3.13924 0.00000 0.00001 0.00001 0.00002 3.13926 D110 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D111 0.00268 0.00000 0.00001 0.00001 0.00001 0.00269 D112 -3.13693 0.00000 0.00000 0.00001 0.00000 -3.13693 D113 -3.14046 0.00000 -0.00001 0.00000 -0.00001 -3.14047 D114 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 -0.00001 -0.00001 0.00066 D118 3.14116 0.00000 0.00001 0.00000 0.00001 3.14117 D119 -3.14032 0.00000 0.00000 -0.00001 -0.00001 -3.14033 D120 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D121 3.13179 0.00000 0.00001 0.00002 0.00003 3.13182 D122 0.00074 0.00000 0.00000 0.00000 0.00001 0.00075 D123 -0.00873 0.00000 0.00001 0.00001 0.00001 -0.00871 D124 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.312632D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992891 7.927234 6.676619 2 9 0 -2.008236 10.811924 2.835799 3 9 0 2.410659 9.471243 -0.001255 4 8 0 1.072955 8.393546 4.469772 5 7 0 1.117583 11.168618 5.085045 6 7 0 2.150466 10.905410 5.917321 7 7 0 2.702117 12.547857 4.464182 8 7 0 -0.511209 7.358193 6.485992 9 7 0 3.789619 4.282831 11.979368 10 6 0 3.071541 11.757026 5.506386 11 6 0 1.466716 12.143114 4.227418 12 6 0 -0.104982 10.395880 5.144847 13 6 0 -0.064661 9.168929 4.192740 14 6 0 -1.365143 8.318981 4.371654 15 6 0 -1.373291 7.103715 3.433114 16 6 0 -1.499152 7.858952 5.799891 17 6 0 -2.209202 7.235593 8.040153 18 6 0 -0.890814 7.007272 7.765117 19 6 0 2.997914 4.745175 11.268983 20 6 0 0.109866 6.429487 8.681364 21 6 0 -0.108319 6.399053 10.064145 22 6 0 0.832879 5.844404 10.916435 23 6 0 2.017683 5.317051 10.389948 24 6 0 2.251549 5.349824 9.010912 25 6 0 1.300911 5.903297 8.167518 26 6 0 0.061706 9.652641 2.750731 27 6 0 1.187201 9.326306 1.996238 28 6 0 1.312102 9.800898 0.700752 29 6 0 0.351374 10.601370 0.105463 30 6 0 -0.777130 10.933143 0.846820 31 6 0 -0.900394 10.457875 2.141115 32 1 0 4.041882 11.814021 5.978994 33 1 0 0.798916 12.522170 3.467285 34 1 0 0.906279 7.948013 5.319908 35 1 0 -2.219961 8.956319 4.135336 36 1 0 -2.757687 7.021899 8.945365 37 1 0 -1.011578 6.826182 10.485603 38 1 0 0.658284 5.826292 11.985994 39 1 0 3.170426 4.941481 8.606024 40 1 0 1.475859 5.925038 7.098388 41 1 0 1.960876 8.706635 2.429092 42 1 0 0.483680 10.955226 -0.909681 43 1 0 -1.560763 11.556289 0.432883 44 1 0 -0.945920 11.045292 4.899831 45 1 0 -0.211041 10.061011 6.177041 46 1 0 -0.493716 6.482362 3.614165 47 1 0 -2.269551 6.501840 3.599613 48 1 0 -1.364766 7.426094 2.389530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903354 0.000000 3 F 8.727904 5.419680 0.000000 4 O 4.649594 4.244073 4.789673 0.000000 5 N 5.471350 3.867439 5.515757 2.842812 0.000000 6 N 5.991676 5.176805 6.095414 3.092877 1.352334 7 N 7.660166 5.277548 5.430528 4.462343 2.190552 8 N 2.553212 5.243401 7.422039 2.765262 4.374351 9 N 9.348971 12.643141 13.128461 8.981774 10.103738 10 C 7.267330 5.816303 5.999640 4.047458 2.083675 11 C 6.607596 3.972903 5.090344 3.777969 1.344270 12 C 4.096407 3.021121 5.802221 2.419216 1.447538 13 C 4.035590 2.884130 4.879365 1.404328 2.488507 14 C 2.848840 2.997864 5.891241 2.441210 3.846204 15 C 3.717743 3.809298 5.631905 2.953378 5.045470 16 C 1.733369 4.214860 7.179094 2.944612 4.279275 17 C 1.718069 6.317898 9.539680 4.986084 5.938758 18 C 2.539663 6.326309 8.791325 4.078902 5.341652 19 C 8.191767 11.531936 12.235148 7.952693 9.112483 20 C 3.986145 7.606757 9.483344 4.745796 6.033935 21 C 4.704405 8.679407 10.821085 6.055610 7.003072 22 C 6.078712 9.901761 11.612033 6.936514 7.901482 23 C 6.760749 10.171864 11.197716 6.738384 7.949403 24 C 6.292544 9.279672 9.911133 5.592430 7.110321 25 C 4.975524 7.966950 8.982796 4.463925 6.104003 26 C 5.264996 2.373990 3.622694 2.358612 2.976925 27 C 6.429350 3.622532 2.346877 2.646029 3.597178 28 C 7.599642 4.074953 1.344735 4.030303 4.596794 29 C 7.843162 3.614806 2.351432 4.943922 5.070018 30 C 6.923268 2.342296 3.608099 4.795639 4.648434 31 C 5.599418 1.354713 4.065251 3.684862 3.639246 32 H 8.067330 6.891139 6.626679 4.774089 3.125254 33 H 6.766909 3.347210 4.892509 4.257419 2.133261 34 H 4.128513 4.781964 5.735692 0.974172 3.236063 35 H 2.848606 2.275279 6.230503 3.357359 4.115266 36 H 2.454009 7.228607 10.618526 6.048650 6.864042 37 H 4.432412 8.683258 11.343820 6.556839 7.249559 38 H 6.777499 10.756065 12.651112 7.953385 8.739250 39 H 7.115040 9.725026 9.756088 5.781411 7.442358 40 H 4.914916 7.361402 7.990892 3.628427 5.628236 41 H 6.571815 4.511264 2.587183 2.247399 3.718412 42 H 8.877343 4.500977 2.596284 5.987317 6.031924 43 H 7.362423 2.555057 4.506450 5.765058 5.382048 44 H 4.131507 2.333067 6.145315 3.360441 2.075466 45 H 3.541365 3.867516 6.737394 2.709955 2.045603 46 H 4.208581 4.652389 5.517251 2.615176 5.169213 47 H 3.467411 4.385034 6.609687 3.938029 5.954662 48 H 4.613141 3.475205 4.914500 3.347515 5.237780 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471090 6.430069 0.000000 9 N 9.126543 11.223695 7.624444 0.000000 10 C 1.320037 1.359440 5.757209 9.913563 0.000000 11 C 2.203451 1.321397 5.648788 11.281518 2.088130 12 C 2.437905 3.601960 3.345329 9.962327 3.474727 13 C 3.300959 4.375603 2.955871 9.967999 4.273134 14 C 4.630141 5.868096 2.474417 10.036901 5.726424 15 C 5.748133 6.878280 3.182454 10.375523 6.760791 16 C 4.755461 6.435884 1.302892 8.885138 6.014346 17 C 6.081174 8.070240 2.305131 7.760287 7.399296 18 C 5.278183 7.382642 1.379639 6.862138 6.585004 19 C 8.204081 10.357347 6.482191 1.159830 9.076287 20 C 5.642506 7.870124 2.463309 5.387536 6.872749 21 C 6.527290 8.778720 3.726318 4.831189 7.719621 22 C 7.234706 9.490095 4.871032 3.508653 8.321018 23 C 7.159035 9.373778 5.079609 2.595308 8.150649 24 C 6.359643 8.525693 4.247540 3.509397 7.348900 25 C 5.550339 7.734872 2.868455 4.832161 6.669550 26 C 3.994952 4.276676 4.420962 11.309286 4.591424 27 C 4.335475 4.331756 5.188059 11.483558 4.666935 28 C 5.397720 4.862235 6.539134 12.798216 5.478702 29 C 6.091540 5.321018 7.209257 13.882906 6.156689 30 C 5.855045 5.272358 6.682158 13.748289 6.099393 31 C 4.875219 4.768936 5.351397 12.526716 5.365548 32 H 2.099246 2.151311 6.390781 9.632598 1.080818 33 H 3.231606 2.148636 6.123371 12.218288 3.147730 34 H 3.263602 5.011573 1.927929 8.129921 4.385398 35 H 5.106374 6.101978 3.316538 10.930937 6.141965 36 H 6.952746 8.968092 3.347876 7.718476 8.260018 37 H 6.892592 9.098714 4.065747 5.634843 8.110344 38 H 8.053126 10.292441 5.827903 3.491070 9.109486 39 H 6.621019 8.673588 4.887685 3.492373 7.487936 40 H 5.162763 7.232184 2.525352 5.645733 6.252420 41 H 4.127747 4.409764 4.938415 10.682795 4.473052 42 H 7.027702 6.027963 8.283986 14.885485 6.964612 43 H 6.654016 5.950355 7.440814 14.657800 6.873061 44 H 3.262278 3.969340 4.037273 10.875479 4.124860 45 H 2.521345 4.195805 2.736928 9.113707 3.755209 46 H 5.644429 6.908408 3.002462 9.652022 6.641810 47 H 6.655805 7.875232 3.486588 10.576286 7.731754 48 H 6.075179 6.861208 4.184994 11.331936 6.939206 11 12 13 14 15 11 C 0.000000 12 C 2.522844 0.000000 13 C 3.345459 1.553558 0.000000 14 C 4.760696 2.549380 1.563865 0.000000 15 C 5.838844 3.921350 2.560205 1.535512 0.000000 16 C 5.442709 2.967961 2.521256 1.506467 2.487540 17 C 7.220325 4.774720 4.810346 3.917148 4.684117 18 C 6.667093 4.354998 4.256426 3.668945 4.359855 19 C 10.327521 8.891763 8.889441 8.909629 9.277444 20 C 7.370497 5.318401 5.261440 4.931474 5.495313 21 C 8.339206 6.338306 6.492111 6.137604 6.787288 22 C 9.209693 7.409908 7.554212 7.334097 7.902730 23 C 9.212789 7.603374 7.588050 7.528277 7.942822 24 C 8.345452 6.779555 6.570020 6.589314 6.879493 25 C 7.381544 5.594316 5.322405 5.229909 5.568388 26 C 3.218247 2.512366 1.526217 2.538098 3.003646 27 C 3.604262 3.567558 2.533091 3.629293 3.682478 28 C 4.236420 4.702352 3.806421 4.779042 4.685289 29 C 4.539986 5.064176 4.350955 5.133821 5.126531 30 C 4.234066 4.383317 3.849058 4.427647 4.659275 31 C 3.577136 3.107882 2.563006 3.125086 3.625367 32 H 3.131741 4.461323 5.201049 6.635869 7.615286 33 H 1.080482 2.855233 3.537835 4.813298 5.837749 34 H 4.371098 2.654307 1.924543 2.489208 3.077218 35 H 4.873985 2.750379 2.166521 1.092136 2.154556 36 H 8.144412 5.732759 5.869375 4.953830 5.684027 37 H 8.577680 6.487552 6.781242 6.303478 7.067211 38 H 10.037495 8.262263 8.510621 8.263530 8.883179 39 H 8.598741 7.242825 6.914780 7.064614 7.216621 40 H 6.848870 5.128723 4.619396 4.608397 4.789694 41 H 3.909931 3.807446 2.725247 3.871205 3.833286 42 H 5.363508 6.108740 5.433805 6.185502 6.094452 43 H 4.889631 5.066405 4.698334 5.102191 5.372332 44 H 2.734623 1.090388 2.190281 2.808467 4.227284 45 H 3.309237 1.090325 2.180525 2.761529 4.198281 46 H 6.021917 4.220156 2.781452 2.169410 1.092021 47 H 6.795425 4.715575 3.510940 2.171636 1.092363 48 H 5.800465 4.242459 2.824768 2.173952 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431363 0.000000 18 C 2.226555 1.365988 0.000000 19 C 7.734997 6.613741 5.702312 0.000000 20 C 3.596554 2.537525 1.474688 4.227705 0.000000 21 C 4.716947 3.034806 2.503549 3.719627 1.400219 22 C 5.972923 4.411650 3.775472 2.453563 2.420870 23 C 6.316488 5.202778 4.266842 1.435477 2.792228 24 C 5.538424 4.939311 3.764781 2.453883 2.420966 25 C 4.155792 3.756611 2.486834 3.720235 1.399822 26 C 3.866649 6.243167 5.748855 10.259881 6.750071 27 C 4.882356 7.241240 6.555610 10.499964 7.364994 28 C 6.138038 8.535056 7.909641 11.835953 8.746539 29 C 6.585727 8.991346 8.551658 12.881124 9.539864 30 C 5.874085 8.213815 7.955389 12.695014 9.080185 31 C 4.527643 6.847973 6.598193 11.452061 7.747477 32 H 6.810118 8.017882 7.115234 8.890581 7.194218 33 H 5.698049 7.609717 7.193097 11.233153 8.048739 34 H 2.454468 4.196844 3.177040 7.072807 3.773537 35 H 2.120029 4.267155 4.329056 9.790243 5.699066 36 H 3.489782 1.079773 2.208714 6.611324 2.939984 37 H 4.822888 2.753570 2.729181 4.584789 2.161083 38 H 6.859600 5.077230 4.648680 2.675217 3.403702 39 H 6.179886 5.875675 4.633388 2.675751 3.403948 40 H 3.778467 4.022953 2.686428 4.593755 2.150865 41 H 4.904350 7.144055 6.284356 9.742293 6.906703 42 H 7.650940 10.059166 9.629522 13.899854 10.611795 43 H 6.517581 8.772654 8.654712 13.586533 9.854570 44 H 3.356923 5.096206 4.951616 9.788329 6.059731 45 H 2.578863 3.930245 3.508475 8.030154 4.422962 46 H 2.771876 4.806206 4.202810 8.591015 5.103295 47 H 2.697497 4.501159 4.416763 9.468436 5.611689 48 H 3.440347 5.716547 5.412668 10.250121 6.538727 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399662 0.000000 24 C 2.789113 2.426572 1.399109 0.000000 25 C 2.414311 2.789098 2.407622 1.386130 0.000000 26 C 8.006296 9.043015 8.998935 7.905664 6.703342 27 C 8.679764 9.582229 9.339069 8.133321 7.057947 28 C 10.062965 10.965568 10.699684 9.473826 8.422826 29 C 10.818786 11.821070 11.682091 10.511728 9.379245 30 C 10.293899 11.396690 11.420279 10.344020 9.121964 31 C 8.937327 10.064522 10.148226 9.122557 7.868129 32 H 7.952013 8.385246 8.109533 7.360955 6.873079 33 H 9.046226 10.004177 10.065903 9.180658 8.133491 34 H 5.092786 5.979271 5.819148 4.709973 3.527815 35 H 6.793336 8.061461 8.385826 7.534749 6.162465 36 H 2.942577 4.261898 5.272332 5.281342 4.281184 37 H 1.084409 2.133430 3.385712 3.873285 3.401888 38 H 2.146914 1.083867 2.157465 3.408317 3.872940 39 H 3.873086 3.408430 2.156908 1.083981 2.147664 40 H 3.395589 3.872649 3.390810 2.142502 1.083567 41 H 8.240178 9.027721 8.652614 7.394121 6.420575 42 H 11.896808 12.887958 12.720998 11.531004 10.420431 43 H 11.021247 12.176208 12.283181 11.253289 9.998504 44 H 6.997089 8.149410 8.469774 7.717716 6.493546 45 H 5.341355 6.428950 6.724653 6.024156 4.851246 46 H 6.462021 7.449161 7.319584 6.159870 4.928390 47 H 6.817013 7.974533 8.117435 7.144903 5.828568 48 H 7.844310 8.946480 8.938441 7.825045 6.542927 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825143 2.428873 1.384963 0.000000 30 C 2.442991 2.785979 2.380799 1.390397 0.000000 31 C 1.394872 2.378969 2.720552 2.394033 1.384295 32 H 5.561928 5.495478 6.274089 7.041927 7.094929 33 H 3.048135 3.539533 3.914382 3.897642 3.446123 34 H 3.196832 3.609071 4.993443 5.876960 5.635014 35 H 2.758260 4.039973 4.998514 5.055475 4.099260 36 H 7.296799 8.316418 9.605189 10.031088 9.209064 37 H 8.304762 9.118913 10.487694 11.129105 10.479897 38 H 10.014337 10.598353 11.982556 12.807911 12.337809 39 H 8.132874 8.176133 9.463647 10.594382 10.568276 40 H 5.898897 6.138720 7.481901 8.487258 8.321008 41 H 2.145979 1.081632 2.146038 3.402906 3.867506 42 H 3.908120 3.404803 2.147615 1.083161 2.162273 43 H 3.410088 3.868877 3.377352 2.162254 1.083392 44 H 2.751984 3.991988 4.927417 4.986582 4.058074 45 H 3.461324 4.469227 5.690111 6.121467 5.430684 46 H 3.332369 3.678476 4.770915 5.476439 5.248616 47 H 4.010350 4.743158 5.667046 5.990365 5.426015 48 H 2.668857 3.205935 3.956928 4.271354 3.876166 31 32 33 34 35 31 C 0.000000 32 H 6.402698 0.000000 33 H 2.984576 4.162570 0.000000 34 H 4.434884 5.021197 4.936259 0.000000 35 H 2.823622 7.125743 4.719661 3.491886 0.000000 36 H 7.845590 8.831644 8.538839 5.237010 5.212246 37 H 9.101211 8.409847 9.218403 5.623263 6.806142 38 H 10.991027 9.131576 10.836188 6.999993 8.928281 39 H 9.423228 7.408949 9.460314 4.996414 8.072314 40 H 7.125149 6.520555 7.560775 2.753151 5.623827 41 H 3.366993 5.156378 4.121445 3.169306 4.522501 42 H 3.386794 7.800780 4.659669 6.930346 6.062796 43 H 2.135570 7.887675 3.963409 6.556597 4.571930 44 H 2.820929 5.160785 2.697741 3.633213 2.563482 45 H 4.113564 4.604305 3.797380 2.539260 3.069961 46 H 4.259104 7.388549 6.178329 2.649090 3.061373 47 H 4.433060 8.585738 6.758504 3.890595 2.512753 48 H 3.077182 7.833900 5.640307 3.743950 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336565 0.000000 38 H 4.726918 2.457517 0.000000 39 H 6.291726 4.957224 4.303248 0.000000 40 H 4.747351 4.297980 4.956498 2.472228 0.000000 41 H 8.219793 8.790845 10.066156 7.334432 5.456634 42 H 11.095019 12.212179 13.879297 11.572916 9.508753 43 H 9.718831 11.123521 13.085542 11.529965 9.239103 44 H 5.986363 7.000433 8.945677 8.242371 6.075827 45 H 4.835827 5.446897 7.241030 6.598778 4.560788 46 H 5.817075 6.899497 8.476146 6.381137 4.040996 47 H 5.393126 7.007465 8.908422 7.555939 5.157734 48 H 6.714357 8.125949 9.937013 8.086165 5.700497 41 42 43 44 45 41 H 0.000000 42 H 4.287852 0.000000 43 H 4.950488 2.518631 0.000000 44 H 4.474744 5.983502 4.537926 0.000000 45 H 4.538577 7.176621 6.087114 1.772039 0.000000 46 H 3.518069 6.436381 6.083082 4.762116 4.410779 47 H 4.912001 6.909896 6.006498 4.907700 4.852659 48 H 3.563880 5.172651 4.574428 4.424436 4.755956 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774567 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319490 0.0729775 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 3126.4916456507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4491899781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000022 0.000007 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3667 3559. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 3043 2473. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000126 0.000002213 0.000001094 2 9 0.000000869 0.000003291 0.000000320 3 9 -0.000001899 -0.000000056 -0.000000338 4 8 -0.000000224 -0.000000540 -0.000000258 5 7 0.000002499 0.000002692 0.000000660 6 7 0.000001380 -0.000002478 -0.000002258 7 7 0.000000314 -0.000000888 -0.000000982 8 7 -0.000001587 0.000002596 0.000002780 9 7 -0.000000063 -0.000003386 -0.000002449 10 6 0.000002940 -0.000002949 0.000001433 11 6 -0.000000457 -0.000001092 -0.000000180 12 6 0.000003539 0.000001826 0.000001405 13 6 -0.000001100 -0.000000936 0.000001119 14 6 -0.000003039 0.000004835 -0.000001341 15 6 -0.000000493 -0.000001112 0.000001081 16 6 0.000002445 0.000000248 -0.000004416 17 6 -0.000000098 0.000000910 0.000000749 18 6 0.000000219 -0.000001657 -0.000000683 19 6 0.000000770 -0.000001642 -0.000000290 20 6 -0.000001067 -0.000000001 0.000001730 21 6 0.000000959 -0.000001206 0.000001815 22 6 0.000001163 -0.000001775 -0.000000637 23 6 -0.000001810 -0.000002302 -0.000000749 24 6 -0.000001164 -0.000002346 -0.000003058 25 6 0.000001301 -0.000002375 -0.000000451 26 6 -0.000000962 0.000000356 -0.000000171 27 6 -0.000001526 -0.000000359 -0.000000287 28 6 0.000000442 -0.000000275 -0.000001131 29 6 -0.000002009 0.000001477 0.000002533 30 6 -0.000000543 0.000001588 -0.000001278 31 6 -0.000001172 -0.000000686 0.000002094 32 1 0.000002602 -0.000002446 -0.000000414 33 1 0.000002316 -0.000001286 0.000000442 34 1 0.000000842 -0.000001289 0.000000152 35 1 0.000000312 0.000002049 0.000001681 36 1 0.000001070 0.000001956 0.000001151 37 1 0.000000177 0.000001176 0.000000245 38 1 0.000000497 -0.000000927 -0.000000678 39 1 -0.000000423 -0.000001846 -0.000001884 40 1 -0.000000652 -0.000000206 -0.000001628 41 1 -0.000000255 -0.000001407 -0.000000507 42 1 -0.000000728 0.000000826 -0.000000051 43 1 0.000000006 0.000002121 0.000001125 44 1 0.000000011 0.000001113 0.000000874 45 1 0.000000571 0.000000509 0.000000709 46 1 -0.000002564 0.000001450 0.000000365 47 1 -0.000001711 0.000002245 0.000000681 48 1 -0.000001823 0.000001991 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004835 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003023 RMS 0.000000744 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= 3.35D-10 DEPred=-3.31D-10 R=-1.01D+00 Trust test=-1.01D+00 RLast= 3.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00161 0.00363 0.00455 0.00533 Eigenvalues --- 0.00784 0.00870 0.00954 0.01309 0.01509 Eigenvalues --- 0.01613 0.01655 0.01850 0.01975 0.02028 Eigenvalues --- 0.02076 0.02086 0.02148 0.02152 0.02176 Eigenvalues --- 0.02195 0.02215 0.02221 0.02243 0.02285 Eigenvalues --- 0.02332 0.02426 0.02459 0.02470 0.02576 Eigenvalues --- 0.02830 0.03223 0.03547 0.04046 0.04481 Eigenvalues --- 0.04950 0.04986 0.05172 0.05394 0.05572 Eigenvalues --- 0.05687 0.05815 0.06077 0.06555 0.07341 Eigenvalues --- 0.07725 0.08260 0.08384 0.08813 0.10929 Eigenvalues --- 0.12928 0.13732 0.14203 0.14440 0.14686 Eigenvalues --- 0.15276 0.15500 0.15637 0.15717 0.15815 Eigenvalues --- 0.15893 0.15976 0.16017 0.16390 0.17775 Eigenvalues --- 0.18647 0.18742 0.19765 0.20204 0.20318 Eigenvalues --- 0.21497 0.21851 0.22037 0.22326 0.22667 Eigenvalues --- 0.23096 0.23359 0.24077 0.24287 0.24490 Eigenvalues --- 0.24974 0.25168 0.26047 0.26372 0.27152 Eigenvalues --- 0.28424 0.29131 0.29813 0.30593 0.31491 Eigenvalues --- 0.32285 0.32620 0.32710 0.34293 0.34510 Eigenvalues --- 0.34596 0.34613 0.34829 0.34956 0.35185 Eigenvalues --- 0.35473 0.35510 0.35563 0.35594 0.35689 Eigenvalues --- 0.35800 0.36008 0.36326 0.36616 0.37041 Eigenvalues --- 0.37101 0.38681 0.38854 0.39949 0.41027 Eigenvalues --- 0.41930 0.42378 0.43593 0.44124 0.45102 Eigenvalues --- 0.45347 0.46100 0.46639 0.47107 0.47688 Eigenvalues --- 0.48398 0.48870 0.49254 0.49842 0.50335 Eigenvalues --- 0.51853 0.53028 0.53579 0.54416 0.59363 Eigenvalues --- 0.63644 0.64797 1.27472 Eigenvalue 1 is 7.95D-11 Eigenvector: D55 D54 D56 D61 D60 1 -0.32667 -0.32071 -0.30635 -0.30389 -0.29793 D58 D62 D57 D59 D15 1 -0.28750 -0.28357 -0.28154 -0.26718 0.15709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 123 122 121 120 119 RFO step: Lambda=-3.13641720D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.13572 0.28197 0.12907 0.00643 0.44682 Iteration 1 RMS(Cart)= 0.00003677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00001 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 -0.00001 2.54029 R9 2.73545 0.00000 0.00000 0.00000 -0.00001 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00001 0.00000 0.00001 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00001 0.00000 2.60715 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06053 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95528 0.00000 -0.00001 -0.00001 -0.00001 2.95526 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00001 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00000 0.00000 0.00001 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86092 0.00000 0.00001 0.00000 0.00001 1.86093 A3 1.91279 0.00000 0.00000 0.00000 0.00001 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00001 0.00000 0.00001 1.95774 A9 2.00904 0.00000 0.00000 0.00000 -0.00001 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15139 0.00000 0.00000 0.00000 0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90090 0.00000 0.00000 0.00000 0.00001 1.90091 A17 1.86003 0.00000 0.00000 0.00000 0.00001 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 -0.00001 0.00000 1.91787 A20 1.89718 0.00000 -0.00001 0.00000 -0.00001 1.89717 A21 1.91366 0.00000 0.00000 0.00000 0.00000 1.91366 A22 1.92943 0.00000 0.00000 0.00000 0.00001 1.92944 A23 1.86953 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00001 0.00000 0.00001 1.90804 A26 1.92751 0.00000 -0.00001 0.00000 -0.00001 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 -0.00001 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91487 0.00000 -0.00001 0.00000 -0.00001 1.91486 A31 1.90228 0.00000 0.00001 0.00000 0.00001 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92273 0.00000 -0.00001 0.00000 0.00000 1.92273 A34 1.92545 0.00000 0.00000 -0.00001 -0.00001 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89872 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98475 0.00000 -0.00001 0.00000 -0.00001 1.98474 A40 2.14618 0.00000 -0.00001 0.00000 -0.00001 2.14617 A41 2.15216 0.00000 0.00001 0.00000 0.00001 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00001 2.10984 A44 2.24718 0.00000 0.00000 0.00000 -0.00001 2.24717 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00001 0.00000 0.00000 2.11339 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 -0.00001 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09186 A58 2.09297 0.00000 0.00000 0.00000 -0.00001 2.09297 A59 2.09835 0.00000 0.00000 0.00000 0.00000 2.09835 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09558 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08521 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 -0.00001 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.08381 0.00000 0.00001 0.00000 0.00001 2.08382 A82 2.05166 0.00000 0.00000 0.00000 -0.00001 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14139 0.00000 0.00001 0.00000 0.00002 3.14141 A85 3.14199 0.00000 0.00000 0.00002 0.00002 3.14201 D1 0.00023 0.00000 -0.00001 0.00000 -0.00001 0.00022 D2 3.12769 0.00000 0.00000 0.00000 0.00000 3.12768 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11297 0.00000 -0.00001 0.00000 -0.00001 -3.11299 D5 1.26202 0.00000 -0.00001 0.00000 -0.00001 1.26201 D6 -0.85160 0.00000 -0.00001 0.00000 -0.00001 -0.85161 D7 -2.95251 0.00000 0.00000 0.00000 0.00000 -2.95251 D8 0.00514 0.00000 0.00001 0.00000 0.00001 0.00515 D9 3.08653 0.00000 -0.00001 0.00000 0.00000 3.08653 D10 -0.00619 0.00000 -0.00001 0.00000 -0.00002 -0.00620 D11 -3.14041 0.00000 -0.00003 -0.00001 -0.00004 -3.14044 D12 -3.08117 0.00000 0.00001 -0.00001 0.00000 -3.08117 D13 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0.00001 0.00001 0.00002 -2.84748 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13767 0.00000 0.00000 0.00001 0.00002 3.13769 D71 3.10433 0.00000 0.00003 0.00000 0.00002 3.10435 D72 -0.02651 0.00000 0.00002 0.00001 0.00003 -0.02649 D73 2.83206 0.00000 0.00000 0.00002 0.00002 2.83209 D74 -0.30736 0.00000 0.00000 0.00002 0.00002 -0.30735 D75 -0.32077 0.00000 0.00001 0.00001 0.00002 -0.32075 D76 2.82299 0.00000 0.00001 0.00000 0.00001 2.82300 D77 3.13246 0.00000 0.00000 -0.00001 -0.00001 3.13246 D78 -0.02774 0.00000 -0.00002 0.00000 -0.00002 -0.02776 D79 -0.01128 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11170 0.00000 -0.00002 0.00000 -0.00001 3.11168 D81 -3.13610 0.00000 0.00000 0.00000 0.00001 -3.13609 D82 -0.00095 0.00000 0.00001 0.00001 0.00002 -0.00093 D83 0.00761 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14042 0.00000 0.00001 0.00000 0.00002 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13919 0.00000 -0.00001 0.00001 0.00000 3.13919 D87 -3.11595 0.00000 0.00001 -0.00001 0.00001 -3.11594 D88 0.01596 0.00000 0.00001 0.00000 0.00001 0.01597 D89 3.13811 0.00000 -0.00002 0.00000 -0.00002 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00618 0.00000 -0.00001 0.00000 -0.00002 0.00616 D92 -3.13145 0.00000 0.00001 0.00000 0.00001 -3.13145 D93 3.14147 0.00000 0.00002 -0.00001 0.00002 3.14148 D94 0.00300 0.00000 0.00001 -0.00001 0.00000 0.00300 D95 -0.00409 0.00000 0.00000 -0.00001 0.00000 -0.00410 D96 3.14063 0.00000 -0.00002 -0.00001 -0.00002 3.14060 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13515 0.00000 -0.00001 0.00000 -0.00001 -3.13516 D99 3.13844 0.00000 0.00001 0.00001 0.00002 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00001 0.00332 D101 -3.10955 0.00000 0.00001 -0.00001 0.00000 -3.10956 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00169 0.00000 0.00001 0.00000 0.00001 0.00171 D104 3.13830 0.00000 0.00001 0.00001 0.00002 3.13831 D105 -0.02232 0.00000 0.00002 0.00000 0.00002 -0.02230 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00192 0.00000 -0.00001 -0.00001 -0.00001 -0.00194 D109 3.13926 0.00000 -0.00001 0.00001 -0.00001 3.13925 D110 -0.00036 0.00000 -0.00001 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 -0.00001 0.00000 -0.00001 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 -0.00001 -3.13694 D113 -3.14047 0.00000 0.00000 -0.00001 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 -0.00001 0.00000 0.00052 D115 -0.00085 0.00000 0.00000 0.00000 -0.00001 -0.00086 D116 3.14014 0.00000 0.00000 -0.00001 0.00000 3.14014 D117 0.00066 0.00000 0.00001 0.00000 0.00001 0.00067 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14033 0.00000 0.00000 0.00000 0.00001 -3.14032 D120 0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00018 D121 3.13182 0.00000 -0.00002 0.00000 -0.00002 3.13180 D122 0.00075 0.00000 0.00000 0.00001 0.00000 0.00075 D123 -0.00871 0.00000 -0.00001 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00001 0.00001 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.015681D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992879 7.927229 6.676605 2 9 0 -2.008230 10.811959 2.835795 3 9 0 2.410615 9.471195 -0.001297 4 8 0 1.072968 8.393573 4.469768 5 7 0 1.117580 11.168633 5.085057 6 7 0 2.150443 10.905422 5.917353 7 7 0 2.702136 12.547845 4.464207 8 7 0 -0.511189 7.358227 6.486003 9 7 0 3.789623 4.282788 11.979349 10 6 0 3.071536 11.757025 5.506433 11 6 0 1.466737 12.143105 4.227418 12 6 0 -0.104987 10.395903 5.144840 13 6 0 -0.064657 9.168947 4.192738 14 6 0 -1.365130 8.318999 4.371651 15 6 0 -1.373273 7.103723 3.433123 16 6 0 -1.499131 7.858968 5.799886 17 6 0 -2.209194 7.235596 8.040147 18 6 0 -0.890801 7.007287 7.765123 19 6 0 2.997911 4.745151 11.268984 20 6 0 0.109872 6.429495 8.681377 21 6 0 -0.108334 6.399019 10.064154 22 6 0 0.832858 5.844353 10.916442 23 6 0 2.017674 5.317025 10.389956 24 6 0 2.251562 5.349846 9.010921 25 6 0 1.300932 5.903334 8.167532 26 6 0 0.061698 9.652647 2.750722 27 6 0 1.187180 9.326287 1.996215 28 6 0 1.312071 9.800865 0.700723 29 6 0 0.351342 10.601341 0.105440 30 6 0 -0.777152 10.933129 0.846802 31 6 0 -0.900404 10.457875 2.141105 32 1 0 4.041864 11.814022 5.979069 33 1 0 0.798965 12.522135 3.467249 34 1 0 0.906311 7.948044 5.319909 35 1 0 -2.219948 8.956338 4.135338 36 1 0 -2.757676 7.021904 8.945361 37 1 0 -1.011602 6.826138 10.485607 38 1 0 0.658244 5.826212 11.985997 39 1 0 3.170458 4.941541 8.606035 40 1 0 1.475898 5.925123 7.098405 41 1 0 1.960854 8.706606 2.429063 42 1 0 0.483645 10.955188 -0.909709 43 1 0 -1.560781 11.556284 0.432870 44 1 0 -0.945923 11.045315 4.899811 45 1 0 -0.211072 10.061038 6.177033 46 1 0 -0.493729 6.482346 3.614225 47 1 0 -2.269562 6.501884 3.599589 48 1 0 -1.364688 7.426092 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727883 5.419680 0.000000 4 O 4.649593 4.244083 4.789675 0.000000 5 N 5.471343 3.867439 5.515816 2.842803 0.000000 6 N 5.991648 5.176804 6.095499 3.092869 1.352333 7 N 7.660156 5.277554 5.430606 4.462308 2.190547 8 N 2.553209 5.243416 7.422036 2.765266 4.374327 9 N 9.348977 12.643171 13.128484 8.981791 10.103759 10 C 7.267308 5.816312 5.999744 4.047438 2.083676 11 C 6.607594 3.972904 5.090387 3.777933 1.344266 12 C 4.096410 3.021114 5.802246 2.419219 1.447534 13 C 4.035585 2.884140 4.879370 1.404329 2.488506 14 C 2.848835 2.997879 5.891220 2.441211 3.846194 15 C 3.717723 3.809329 5.631870 2.953378 5.045466 16 C 1.733372 4.214875 7.179074 2.944607 4.279257 17 C 1.718070 6.317914 9.539672 4.986091 5.938751 18 C 2.539664 6.326330 8.791328 4.078914 5.341643 19 C 8.191772 11.531968 12.235180 7.952718 9.112504 20 C 3.986148 7.606786 9.483364 4.745820 6.033940 21 C 4.704414 8.679448 10.821121 6.055648 7.003106 22 C 6.078721 9.901805 11.612076 6.936554 7.901524 23 C 6.760753 10.171900 11.197752 6.738415 7.949430 24 C 6.292543 9.279693 9.911150 5.592444 7.110318 25 C 4.975522 7.966968 8.982804 4.463935 6.103986 26 C 5.264985 2.373994 3.622698 2.358612 2.976948 27 C 6.429332 3.622535 2.346879 2.646028 3.597225 28 C 7.599623 4.074953 1.344735 4.030303 4.596847 29 C 7.843143 3.614800 2.351431 4.943920 5.070062 30 C 6.923257 2.342291 3.608099 4.795641 4.648470 31 C 5.599409 1.354713 4.065252 3.684863 3.639270 32 H 8.067300 6.891150 6.626808 4.774076 3.125256 33 H 6.766920 3.347205 4.892490 4.257363 2.133256 34 H 4.128527 4.781985 5.735691 0.974172 3.236045 35 H 2.848601 2.275294 6.230484 3.357357 4.115253 36 H 2.454014 7.228622 10.618518 6.048656 6.864031 37 H 4.432421 8.683298 11.343855 6.556875 7.249595 38 H 6.777508 10.756113 12.651162 7.953429 8.739304 39 H 7.115037 9.725035 9.756090 5.781410 7.442330 40 H 4.914906 7.361397 7.990875 3.628406 5.628176 41 H 6.571797 4.511272 2.587185 2.247401 3.718466 42 H 8.877325 4.500972 2.596278 5.987315 6.031968 43 H 7.362417 2.555050 4.506449 5.765061 5.382075 44 H 4.131524 2.333049 6.145328 3.360445 2.075468 45 H 3.541350 3.867497 6.737427 2.709973 2.045604 46 H 4.208516 4.652443 5.517284 2.615203 5.169232 47 H 3.467394 4.385022 6.609632 3.938046 5.954653 48 H 4.613146 3.475254 4.914410 3.347470 5.237758 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 4.471044 6.430027 0.000000 9 N 9.126554 11.223687 7.624445 0.000000 10 C 1.320036 1.359443 5.757160 9.913552 0.000000 11 C 2.203451 1.321398 5.648757 11.281526 2.088137 12 C 2.437898 3.601951 3.345324 9.962363 3.474723 13 C 3.300956 4.375590 2.955869 9.968016 4.273131 14 C 4.630122 5.868079 2.474426 10.036909 5.726408 15 C 5.748120 6.878267 3.182458 10.375508 6.760781 16 C 4.755425 6.435856 1.302892 8.885142 6.014312 17 C 6.081143 8.070222 2.305129 7.760296 7.399265 18 C 5.278150 7.382616 1.379642 6.862140 6.584968 19 C 8.204090 10.357340 6.482195 1.159831 9.076276 20 C 5.642489 7.870106 2.463317 5.387535 6.872722 21 C 6.527304 8.778735 3.726330 4.831199 7.719625 22 C 7.234731 9.490117 4.871043 3.508664 8.321031 23 C 7.159049 9.373779 5.079616 2.595308 8.150645 24 C 6.359624 8.525656 4.247541 3.509389 7.348860 25 C 5.550302 7.734824 2.868455 4.832153 6.669496 26 C 3.994978 4.276694 4.420960 11.309305 4.591456 27 C 4.335535 4.331802 5.188055 11.483578 4.667003 28 C 5.397791 4.862304 6.539130 12.798236 5.478789 29 C 6.091598 5.321087 7.209253 13.882925 6.156768 30 C 5.855089 5.272416 6.682159 13.748312 6.099456 31 C 4.875245 4.768970 5.351397 12.526736 5.365588 32 H 2.099247 2.151319 6.390726 9.632574 1.080820 33 H 3.231604 2.148639 6.123342 12.218294 3.147736 34 H 3.263569 5.011524 1.927943 8.129928 4.385353 35 H 5.106351 6.101966 3.316541 10.930944 6.141950 36 H 6.952709 8.968071 3.347873 7.718482 8.259982 37 H 6.892607 9.098738 4.065755 5.634861 8.110354 38 H 8.053165 10.292481 5.827914 3.491094 9.109515 39 H 6.620976 8.673518 4.887682 3.492359 7.487866 40 H 5.162681 7.232088 2.525339 5.645725 6.252321 41 H 4.127821 4.409810 4.938409 10.682815 4.473128 42 H 7.027764 6.028037 8.283983 14.885504 6.964697 43 H 6.654049 5.950407 7.440817 14.657823 6.873115 44 H 3.262275 3.969342 4.037278 10.875524 4.124863 45 H 2.521343 4.195803 2.736918 9.113759 3.755208 46 H 5.644435 6.908422 3.002430 9.651967 6.641822 47 H 6.655795 7.875213 3.486629 10.576317 7.731745 48 H 6.075144 6.861171 4.184987 11.331894 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345443 1.553559 0.000000 14 C 4.760679 2.549375 1.563858 0.000000 15 C 5.838830 3.921348 2.560203 1.535512 0.000000 16 C 5.442689 2.967955 2.521247 1.506466 2.487530 17 C 7.220320 4.774728 4.810347 3.917150 4.684104 18 C 6.667081 4.355009 4.256433 3.668954 4.359851 19 C 10.327530 8.891800 8.889463 8.909642 9.277437 20 C 7.370494 5.318426 5.261458 4.931491 5.495314 21 C 8.339236 6.338354 6.492144 6.137625 6.787286 22 C 9.209730 7.409962 7.554247 7.334120 7.902727 23 C 9.212805 7.603415 7.588077 7.528293 7.942817 24 C 8.345432 6.779572 6.570030 6.589322 6.879488 25 C 7.381513 5.594322 5.322410 5.229917 5.568387 26 C 3.218252 2.512373 1.526218 2.538083 3.003635 27 C 3.604287 3.567578 2.533094 3.629272 3.682446 28 C 4.236460 4.702372 3.806425 4.779021 4.685259 29 C 4.540027 5.064188 4.350955 5.133801 5.126509 30 C 4.234105 4.383327 3.849062 4.427636 4.659267 31 C 3.577158 3.107886 2.563008 3.125076 3.625362 32 H 3.131750 4.461320 5.201050 6.635855 7.615279 33 H 1.080481 2.855224 3.537802 4.813273 5.837719 34 H 4.371059 2.654314 1.924551 2.489226 3.077230 35 H 4.873973 2.750364 2.166513 1.092135 2.154565 36 H 8.144406 5.732764 5.869375 4.953833 5.684016 37 H 8.577718 6.487601 6.781273 6.303497 7.067206 38 H 10.037547 8.262325 8.510661 8.263552 8.883173 39 H 8.598691 7.242822 6.914776 7.064616 7.216616 40 H 6.848792 5.128692 4.619373 4.608391 4.789694 41 H 3.909956 3.807475 2.725253 3.871183 3.833245 42 H 5.363552 6.108752 5.433806 6.185485 6.094432 43 H 4.889665 5.066408 4.698338 5.102185 5.372334 44 H 2.734627 1.090389 2.190283 2.808467 4.227287 45 H 3.309237 1.090326 2.180526 2.761513 4.198270 46 H 6.021929 4.220170 2.781476 2.169408 1.092019 47 H 6.795401 4.715566 3.510934 2.171632 1.092362 48 H 5.800431 4.242444 2.824742 2.173952 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226563 1.365988 0.000000 19 C 7.735003 6.613747 5.702314 0.000000 20 C 3.596565 2.537527 1.474691 4.227705 0.000000 21 C 4.716964 3.034811 2.503555 3.719631 1.400219 22 C 5.972938 4.411656 3.775477 2.453566 2.420870 23 C 6.316497 5.202781 4.266844 1.435477 2.792228 24 C 5.538424 4.939312 3.764780 2.453882 2.420966 25 C 4.155792 3.756612 2.486833 3.720233 1.399824 26 C 3.866636 6.243164 5.748861 10.259905 6.750089 27 C 4.882336 7.241233 6.555613 10.499990 7.365012 28 C 6.138019 8.535049 7.909644 11.835981 8.746558 29 C 6.585710 8.991338 8.551660 12.881149 9.539880 30 C 5.874075 8.213812 7.955395 12.695041 9.080204 31 C 4.527634 6.847971 6.598199 11.452085 7.747495 32 H 6.810080 8.017840 7.115187 8.890556 7.194176 33 H 5.698031 7.609724 7.193092 11.233161 8.048742 34 H 2.454478 4.196861 3.177059 7.072822 3.773563 35 H 2.120028 4.267154 4.329061 9.790253 5.699077 36 H 3.489789 1.079773 2.208709 6.611324 2.939977 37 H 4.822905 2.753572 2.729184 4.584799 2.161082 38 H 6.859616 5.077233 4.648684 2.675227 3.403700 39 H 6.179880 5.875677 4.633386 2.675750 3.403950 40 H 3.778453 4.022949 2.686421 4.593755 2.150865 41 H 4.904328 7.144049 6.284358 9.742321 6.906722 42 H 7.650924 10.059158 9.629523 13.899879 10.611811 43 H 6.517577 8.772654 8.654720 13.586559 9.854590 44 H 3.356930 5.096226 4.951638 9.788374 6.059765 45 H 2.578846 3.930242 3.508484 8.030205 4.422992 46 H 2.771829 4.806141 4.202759 8.590968 5.103250 47 H 2.697507 4.501170 4.416796 9.468474 5.611730 48 H 3.440342 5.716546 5.412662 10.250089 6.538717 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407648 1.399662 0.000000 24 C 2.789117 2.426576 1.399113 0.000000 25 C 2.414314 2.789100 2.407623 1.386129 0.000000 26 C 8.006328 9.043051 8.998964 7.905675 6.703348 27 C 8.679798 9.582268 9.339100 8.133333 7.057952 28 C 10.062999 10.965607 10.699716 9.473838 8.422832 29 C 10.818817 11.821106 11.682120 10.511738 9.379249 30 C 10.293933 11.396729 11.420309 10.344032 9.121971 31 C 8.937359 10.064558 10.148254 9.122567 7.868135 32 H 7.952001 8.385244 8.109515 7.360903 6.873013 33 H 9.046264 10.004218 10.065919 9.180636 8.133459 34 H 5.092823 5.979305 5.819172 4.709979 3.527821 35 H 6.793354 8.061479 8.385838 7.534753 6.162469 36 H 2.942566 4.261891 5.272327 5.281339 4.281182 37 H 1.084410 2.133437 3.385718 3.873290 3.401890 38 H 2.146912 1.083867 2.157468 3.408323 3.872941 39 H 3.873091 3.408435 2.156913 1.083981 2.147664 40 H 3.395591 3.872652 3.390813 2.142503 1.083568 41 H 8.240213 9.027761 8.652647 7.394134 6.420581 42 H 11.896839 12.887995 12.721027 11.531014 10.420435 43 H 11.021280 12.176245 12.283211 11.253302 9.998512 44 H 6.997146 8.149473 8.469823 7.717740 6.493560 45 H 5.341409 6.429014 6.724707 6.024187 4.851262 46 H 6.461970 7.449110 7.319538 6.159830 4.928353 47 H 6.817044 7.974565 8.117473 7.144947 5.828618 48 H 7.844303 8.946466 8.938416 7.825013 6.542902 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405805 1.385324 0.000000 29 C 2.825143 2.428872 1.384964 0.000000 30 C 2.442993 2.785981 2.380801 1.390395 0.000000 31 C 1.394872 2.378969 2.720553 2.394031 1.384297 32 H 5.561968 5.495560 6.274195 7.042022 7.095002 33 H 3.048104 3.539505 3.914366 3.897638 3.446132 34 H 3.196837 3.609070 4.993443 5.876961 5.635022 35 H 2.758245 4.039954 4.998496 5.055457 4.099248 36 H 7.296796 8.316411 9.605182 10.031080 9.209061 37 H 8.304793 9.118946 10.487727 11.129135 10.479929 38 H 10.014379 10.598398 11.982603 12.807954 12.337854 39 H 8.132872 8.176131 9.463646 10.594379 10.568276 40 H 5.898876 6.138698 7.481881 8.487237 8.320991 41 H 2.145984 1.081634 2.146038 3.402906 3.867509 42 H 3.908120 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868879 3.377354 2.162254 1.083392 44 H 2.751983 3.991999 4.927427 4.986582 4.058073 45 H 3.461329 4.469252 5.690135 6.121477 5.430687 46 H 3.332409 3.678507 4.770951 5.476481 5.248660 47 H 4.010318 4.743113 5.666991 5.990305 5.425961 48 H 2.668816 3.205850 3.956851 4.271305 3.876149 31 32 33 34 35 31 C 0.000000 32 H 6.402743 0.000000 33 H 2.984574 4.162578 0.000000 34 H 4.434892 5.021152 4.936211 0.000000 35 H 2.823610 7.125728 4.719649 3.491900 0.000000 36 H 7.845588 8.831593 8.538849 5.237025 5.212246 37 H 9.101242 8.409839 9.218453 5.623300 6.806157 38 H 10.991069 9.131590 10.836247 7.000031 8.928300 39 H 9.423226 7.408866 9.460259 4.996403 8.072312 40 H 7.125130 6.520447 7.560694 2.753123 5.623816 41 H 3.366996 5.156470 4.121417 3.169301 4.522482 42 H 3.386794 7.800883 4.659669 6.930346 6.062781 43 H 2.135572 7.887737 3.963424 6.556607 4.571924 44 H 2.820925 5.160787 2.697751 3.633227 2.563471 45 H 4.113560 4.604303 3.797381 2.539282 3.069929 46 H 4.259144 7.388563 6.178326 2.649102 3.061377 47 H 4.433016 8.585734 6.758460 3.890636 2.512734 48 H 3.077172 7.833868 5.640258 3.743924 2.474056 36 37 38 39 40 36 H 0.000000 37 H 2.336548 0.000000 38 H 4.726908 2.457521 0.000000 39 H 6.291727 4.957230 4.303255 0.000000 40 H 4.747349 4.297979 4.956501 2.472229 0.000000 41 H 8.219786 8.790880 10.066204 7.334429 5.456609 42 H 11.095011 12.212209 13.879341 11.572912 9.508733 43 H 9.718830 11.123552 13.085586 11.529965 9.239089 44 H 5.986381 7.000492 8.945749 8.242375 6.075804 45 H 4.835821 5.446948 7.241100 6.598792 4.560766 46 H 5.817008 6.899441 8.476091 6.381106 4.040969 47 H 5.393139 7.007485 8.908447 7.555990 5.157793 48 H 6.714361 8.125946 9.937000 8.086125 5.700464 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518633 0.000000 44 H 4.474763 5.983503 4.537919 0.000000 45 H 4.538616 7.176632 6.087109 1.772034 0.000000 46 H 3.518085 6.436424 6.083131 4.762132 4.410774 47 H 4.911959 6.909835 6.006450 4.907684 4.852646 48 H 3.563777 5.172606 4.574437 4.424435 4.755935 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729772 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 3126.4900913092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4476356761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000048 0.000001 -0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3636 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3649 3470. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000128 0.000002249 0.000001613 2 9 0.000000457 0.000001920 0.000001335 3 9 -0.000001718 -0.000000273 -0.000000257 4 8 -0.000000295 -0.000000181 -0.000000685 5 7 0.000002238 -0.000000904 0.000001180 6 7 0.000001397 -0.000001922 0.000000183 7 7 0.000001618 -0.000001496 -0.000000712 8 7 -0.000000195 0.000000413 0.000001572 9 7 -0.000000484 -0.000002433 -0.000002278 10 6 0.000000152 -0.000001084 -0.000001594 11 6 0.000004212 0.000000626 0.000000382 12 6 0.000000524 0.000000362 0.000001383 13 6 0.000000684 0.000000214 0.000000376 14 6 -0.000000946 0.000001705 0.000000571 15 6 -0.000001903 0.000001109 0.000000199 16 6 -0.000000058 0.000000322 0.000001252 17 6 0.000000589 0.000000870 0.000000693 18 6 -0.000000038 0.000000503 -0.000001829 19 6 0.000000579 -0.000003684 -0.000000626 20 6 -0.000000782 0.000000097 -0.000000520 21 6 0.000001330 -0.000000845 0.000000780 22 6 0.000000062 -0.000001426 -0.000001499 23 6 -0.000000869 -0.000000656 -0.000002844 24 6 -0.000000753 -0.000001713 -0.000000028 25 6 -0.000000021 -0.000001348 -0.000000658 26 6 0.000000777 -0.000000246 -0.000000926 27 6 -0.000001079 -0.000000448 -0.000000318 28 6 -0.000000794 -0.000000292 0.000000523 29 6 -0.000000914 0.000001195 0.000000390 30 6 -0.000000016 0.000001324 0.000000483 31 6 -0.000000973 0.000002152 0.000000925 32 1 0.000001941 -0.000002490 -0.000001354 33 1 0.000001667 0.000000072 0.000000614 34 1 -0.000000504 -0.000000527 -0.000000002 35 1 -0.000000752 0.000001905 0.000000916 36 1 0.000000083 0.000001612 0.000000703 37 1 0.000001015 0.000000214 0.000000581 38 1 0.000001071 -0.000001076 -0.000000471 39 1 -0.000001079 -0.000002401 -0.000001530 40 1 -0.000000799 -0.000000890 -0.000001076 41 1 -0.000001260 -0.000000276 -0.000000635 42 1 -0.000001061 0.000000825 0.000000178 43 1 -0.000000034 0.000001734 0.000001134 44 1 0.000001129 0.000000851 0.000000513 45 1 0.000001567 0.000000538 0.000000346 46 1 -0.000001715 0.000000903 0.000000114 47 1 -0.000001918 0.000001488 0.000000556 48 1 -0.000002003 0.000001411 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001962 RMS 0.000000368 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= -3.55D-10 DEPred=-5.02D-10 R= 7.08D-01 Trust test= 7.08D-01 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00260 0.00394 0.00470 0.00536 Eigenvalues --- 0.00778 0.00841 0.01034 0.01057 0.01492 Eigenvalues --- 0.01640 0.01772 0.01931 0.01969 0.02029 Eigenvalues --- 0.02048 0.02103 0.02144 0.02171 0.02182 Eigenvalues --- 0.02197 0.02219 0.02232 0.02245 0.02254 Eigenvalues --- 0.02335 0.02418 0.02459 0.02629 0.02660 Eigenvalues --- 0.02747 0.03472 0.03518 0.04308 0.04555 Eigenvalues --- 0.04926 0.05034 0.05120 0.05303 0.05586 Eigenvalues --- 0.05618 0.05931 0.05980 0.06371 0.07111 Eigenvalues --- 0.07879 0.08193 0.08325 0.08979 0.11840 Eigenvalues --- 0.12357 0.13599 0.14163 0.14671 0.14994 Eigenvalues --- 0.15369 0.15510 0.15599 0.15709 0.15856 Eigenvalues --- 0.15911 0.15988 0.16022 0.16362 0.17225 Eigenvalues --- 0.18619 0.18815 0.19555 0.20266 0.20677 Eigenvalues --- 0.21500 0.21840 0.22124 0.22571 0.22681 Eigenvalues --- 0.22910 0.23402 0.23959 0.24075 0.24578 Eigenvalues --- 0.24914 0.25309 0.26313 0.26442 0.27483 Eigenvalues --- 0.29031 0.29493 0.30397 0.30796 0.31549 Eigenvalues --- 0.32175 0.32738 0.33550 0.34254 0.34501 Eigenvalues --- 0.34587 0.34709 0.34777 0.35100 0.35361 Eigenvalues --- 0.35487 0.35527 0.35556 0.35631 0.35660 Eigenvalues --- 0.35953 0.36074 0.36301 0.36741 0.37112 Eigenvalues --- 0.37844 0.38268 0.39304 0.40126 0.41170 Eigenvalues --- 0.42720 0.42993 0.43809 0.44298 0.44509 Eigenvalues --- 0.45566 0.46484 0.47121 0.47300 0.47687 Eigenvalues --- 0.48427 0.49350 0.49699 0.50061 0.51050 Eigenvalues --- 0.51735 0.53153 0.54018 0.54365 0.59623 Eigenvalues --- 0.64239 0.65868 1.27837 Eigenvalue 1 is 1.08D-08 Eigenvector: D59 D62 D56 D57 D60 1 -0.27657 -0.27362 -0.26667 -0.24430 -0.24135 D58 D61 D54 D55 D65 1 -0.23775 -0.23480 -0.23440 -0.22785 0.17275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 124 123 122 121 120 RFO step: Lambda=-6.63554182D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.38000 0.08698 0.10932 0.42018 0.00351 Iteration 1 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60715 0.00000 0.00000 -0.00001 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00001 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 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0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.419065D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.927262 6.676620 2 9 0 -2.008223 10.811962 2.835792 3 9 0 2.410627 9.471175 -0.001282 4 8 0 1.072978 8.393594 4.469787 5 7 0 1.117559 11.168670 5.085054 6 7 0 2.150443 10.905456 5.917322 7 7 0 2.702092 12.547895 4.464174 8 7 0 -0.511182 7.358218 6.486006 9 7 0 3.789594 4.282738 11.979359 10 6 0 3.071520 11.757066 5.506381 11 6 0 1.466690 12.143153 4.227415 12 6 0 -0.104997 10.395921 5.144848 13 6 0 -0.064650 9.168961 4.192747 14 6 0 -1.365121 8.319005 4.371656 15 6 0 -1.373246 7.103724 3.433130 16 6 0 -1.499120 7.858972 5.799892 17 6 0 -2.209182 7.235613 8.040156 18 6 0 -0.890794 7.007286 7.765123 19 6 0 2.997893 4.745105 11.268984 20 6 0 0.109873 6.429483 8.681378 21 6 0 -0.108323 6.399027 10.064158 22 6 0 0.832861 5.844347 10.916442 23 6 0 2.017661 5.316986 10.389953 24 6 0 2.251539 5.349784 9.010918 25 6 0 1.300919 5.903288 8.167529 26 6 0 0.061707 9.652650 2.750726 27 6 0 1.187187 9.326281 1.996224 28 6 0 1.312081 9.800850 0.700730 29 6 0 0.351353 10.601323 0.105439 30 6 0 -0.777143 10.933115 0.846796 31 6 0 -0.900399 10.457873 2.141103 32 1 0 4.041863 11.814061 5.978985 33 1 0 0.798895 12.522191 3.467271 34 1 0 0.906316 7.948066 5.319930 35 1 0 -2.219944 8.956338 4.135340 36 1 0 -2.757664 7.021931 8.945372 37 1 0 -1.011575 6.826175 10.485617 38 1 0 0.658258 5.826223 11.986000 39 1 0 3.170421 4.941447 8.606031 40 1 0 1.475878 5.925062 7.098401 41 1 0 1.960862 8.706608 2.429081 42 1 0 0.483657 10.955160 -0.909713 43 1 0 -1.560775 11.556262 0.432855 44 1 0 -0.945945 11.045318 4.899815 45 1 0 -0.211073 10.061060 6.177042 46 1 0 -0.493678 6.482376 3.614228 47 1 0 -2.269513 6.501856 3.599607 48 1 0 -1.364680 7.426087 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727872 5.419680 0.000000 4 O 4.649585 4.244083 4.789671 0.000000 5 N 5.471323 3.867419 5.515826 2.842814 0.000000 6 N 5.991642 5.176782 6.095468 3.092853 1.352332 7 N 7.660135 5.277514 5.430604 4.462316 2.190547 8 N 2.553210 5.243428 7.422026 2.765268 4.374359 9 N 9.348974 12.643190 13.128488 8.981804 10.103824 10 C 7.267297 5.816275 5.999703 4.047424 2.083672 11 C 6.607568 3.972870 5.090419 3.777955 1.344267 12 C 4.096385 3.021108 5.802256 2.419225 1.447536 13 C 4.035575 2.884138 4.879366 1.404331 2.488508 14 C 2.848836 2.997880 5.891210 2.441213 3.846197 15 C 3.717741 3.809335 5.631847 2.953377 5.045468 16 C 1.733373 4.214881 7.179063 2.944603 4.279264 17 C 1.718070 6.317915 9.539659 4.986083 5.938751 18 C 2.539663 6.326334 8.791313 4.078908 5.341663 19 C 8.191770 11.531985 12.235176 7.952726 9.112565 20 C 3.986147 7.606794 9.483351 4.745819 6.033976 21 C 4.704411 8.679451 10.821104 6.055638 7.003125 22 C 6.078717 9.901811 11.612060 6.936547 7.901554 23 C 6.760749 10.171914 11.197744 6.738420 7.949487 24 C 6.292543 9.279716 9.911152 5.592464 7.110398 25 C 4.975524 7.966988 8.982803 4.463952 6.104057 26 C 5.264979 2.373994 3.622694 2.358615 2.976950 27 C 6.429322 3.622536 2.346877 2.646028 3.597238 28 C 7.599613 4.074954 1.344735 4.030301 4.596854 29 C 7.843137 3.614802 2.351432 4.943920 5.070062 30 C 6.923251 2.342294 3.608100 4.795642 4.648464 31 C 5.599402 1.354712 4.065253 3.684866 3.639263 32 H 8.067296 6.891110 6.626737 4.774050 3.125251 33 H 6.766884 3.347172 4.892570 4.257403 2.133258 34 H 4.128515 4.781984 5.735688 0.974173 3.236059 35 H 2.848597 2.275299 6.230481 3.357362 4.115252 36 H 2.454013 7.228620 10.618505 6.048648 6.864026 37 H 4.432421 8.683295 11.343833 6.556857 7.249590 38 H 6.777505 10.756115 12.651143 7.953417 8.739322 39 H 7.115039 9.725067 9.756104 5.781444 7.442434 40 H 4.914911 7.361425 7.990880 3.628441 5.628266 41 H 6.571785 4.511270 2.587183 2.247398 3.718482 42 H 8.877319 4.500975 2.596280 5.987315 6.031969 43 H 7.362412 2.555054 4.506450 5.765062 5.382068 44 H 4.131486 2.333041 6.145344 3.360449 2.075470 45 H 3.541331 3.867499 6.737431 2.709973 2.045605 46 H 4.208546 4.652431 5.517230 2.615176 5.169214 47 H 3.467423 4.385054 6.609612 3.938036 5.954659 48 H 4.613156 3.475261 4.914404 3.347489 5.237771 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471080 6.430061 0.000000 9 N 9.126637 11.223791 7.624446 0.000000 10 C 1.320036 1.359442 5.757195 9.913660 0.000000 11 C 2.203451 1.321396 5.648789 11.281606 2.088132 12 C 2.437899 3.601952 3.345345 9.962399 3.474721 13 C 3.300941 4.375583 2.955878 9.968033 4.273112 14 C 4.630119 5.868073 2.474429 10.036916 5.726399 15 C 5.748109 6.878257 3.182447 10.375495 6.760762 16 C 4.755435 6.435862 1.302892 8.885142 6.014319 17 C 6.081160 8.070229 2.305128 7.760291 7.399282 18 C 5.278184 7.382645 1.379637 6.862141 6.585003 19 C 8.204169 10.357436 6.482195 1.159830 9.076377 20 C 5.642541 7.870158 2.463314 5.387536 6.872780 21 C 6.527341 8.778772 3.726327 4.831194 7.719671 22 C 7.234781 9.490171 4.871039 3.508659 8.321095 23 C 7.159124 9.373865 5.079613 2.595309 8.150738 24 C 6.359721 8.525766 4.247543 3.509393 7.348974 25 C 5.550388 7.734916 2.868457 4.832156 6.669592 26 C 3.994956 4.276678 4.420966 11.309322 4.591424 27 C 4.335512 4.331802 5.188051 11.483589 4.666972 28 C 5.397762 4.862293 6.539125 12.798245 5.478748 29 C 6.091568 5.321060 7.209253 13.882938 6.156722 30 C 5.855063 5.272382 6.682164 13.748329 6.099413 31 C 4.875223 4.768940 5.351405 12.526755 5.365551 32 H 2.099246 2.151314 6.390762 9.632702 1.080819 33 H 3.231604 2.148635 6.123372 12.218368 3.147731 34 H 3.263569 5.011542 1.927941 8.129940 4.385357 35 H 5.106350 6.101955 3.316548 10.930953 6.141940 36 H 6.952724 8.968074 3.347872 7.718475 8.259997 37 H 6.892620 9.098746 4.065753 5.634852 8.110373 38 H 8.053203 10.292522 5.827910 3.491082 9.109567 39 H 6.621096 8.673659 4.887687 3.492365 7.488009 40 H 5.162781 7.232197 2.525346 5.645730 6.252429 41 H 4.127796 4.409820 4.938401 10.682823 4.473101 42 H 7.027734 6.028011 8.283982 14.885516 6.964650 43 H 6.654026 5.950369 7.440823 14.657842 6.873073 44 H 3.262285 3.969344 4.037292 10.875557 4.124868 45 H 2.521353 4.195807 2.736947 9.113792 3.755215 46 H 5.644400 6.908391 3.002418 9.651956 6.641780 47 H 6.655787 7.875209 3.486600 10.576270 7.731730 48 H 6.075142 6.861171 4.184985 11.331894 6.939161 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345448 1.553562 0.000000 14 C 4.760679 2.549376 1.563859 0.000000 15 C 5.838832 3.921351 2.560203 1.535515 0.000000 16 C 5.442694 2.967958 2.521247 1.506468 2.487530 17 C 7.220317 4.774720 4.810343 3.917150 4.684108 18 C 6.667101 4.355016 4.256433 3.668952 4.359842 19 C 10.327604 8.891833 8.889477 8.909646 9.277421 20 C 7.370533 5.318444 5.261464 4.931491 5.495302 21 C 8.339257 6.338358 6.492141 6.137624 6.787279 22 C 9.209766 7.409974 7.554248 7.334118 7.902715 23 C 9.212871 7.603445 7.588088 7.528295 7.942799 24 C 8.345523 6.779622 6.570055 6.589330 6.879469 25 C 7.381591 5.594368 5.322432 5.229924 5.568369 26 C 3.218259 2.512382 1.526220 2.538082 3.003629 27 C 3.604317 3.567590 2.533093 3.629264 3.682428 28 C 4.236483 4.702382 3.806423 4.779013 4.685240 29 C 4.540033 5.064196 4.350955 5.133796 5.126496 30 C 4.234095 4.383333 3.849062 4.427632 4.659259 31 C 3.577146 3.107890 2.563009 3.125074 3.625359 32 H 3.131743 4.461317 5.201024 6.635842 7.615251 33 H 1.080481 2.855225 3.537822 4.813279 5.837735 34 H 4.371082 2.654317 1.924551 2.489225 3.077227 35 H 4.873965 2.750365 2.166517 1.092136 2.154571 36 H 8.144397 5.732751 5.869370 4.953832 5.684023 37 H 8.577712 6.487587 6.781262 6.303495 7.067206 38 H 10.037570 8.262328 8.510657 8.263550 8.883164 39 H 8.598810 7.242889 6.914812 7.064628 7.216595 40 H 6.848890 5.128754 4.619408 4.608403 4.789672 41 H 3.909994 3.807485 2.725250 3.871175 3.833226 42 H 5.363559 6.108761 5.433806 6.185479 6.094418 43 H 4.889649 5.066414 4.698338 5.102182 5.372328 44 H 2.734624 1.090390 2.190283 2.808458 4.227282 45 H 3.309237 1.090326 2.180529 2.761521 4.198277 46 H 6.021913 4.220155 2.781454 2.169405 1.092020 47 H 6.795409 4.715574 3.510937 2.171639 1.092362 48 H 5.800444 4.242457 2.824756 2.173957 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226558 1.365988 0.000000 19 C 7.735002 6.613743 5.702315 0.000000 20 C 3.596561 2.537524 1.474691 4.227706 0.000000 21 C 4.716960 3.034810 2.503557 3.719630 1.400220 22 C 5.972933 4.411652 3.775477 2.453565 2.420870 23 C 6.316493 5.202776 4.266844 1.435479 2.792227 24 C 5.538425 4.939309 3.764781 2.453883 2.420968 25 C 4.155793 3.756610 2.486834 3.720233 1.399826 26 C 3.866636 6.243162 5.748860 10.259918 6.750093 27 C 4.882329 7.241224 6.555604 10.499996 7.365007 28 C 6.138012 8.535039 7.909633 11.835984 8.746551 29 C 6.585707 8.991333 8.551654 12.881157 9.539879 30 C 5.874076 8.213810 7.955394 12.695053 9.080208 31 C 4.527636 6.847970 6.598200 11.452101 7.747500 32 H 6.810088 8.017866 7.115229 8.890675 7.194245 33 H 5.698036 7.609712 7.193105 11.233227 8.048774 34 H 2.454469 4.196849 3.177049 7.072829 3.773559 35 H 2.120032 4.267153 4.329061 9.790260 5.699079 36 H 3.489787 1.079772 2.208711 6.611320 2.939975 37 H 4.822902 2.753576 2.729189 4.584795 2.161084 38 H 6.859612 5.077232 4.648685 2.675223 3.403700 39 H 6.179885 5.875674 4.633388 2.675750 3.403951 40 H 3.778458 4.022949 2.686422 4.593756 2.150867 41 H 4.904318 7.144036 6.284344 9.742322 6.906713 42 H 7.650921 10.059153 9.629517 13.899886 10.611809 43 H 6.517579 8.772654 8.654722 13.586574 9.854595 44 H 3.356924 5.096210 4.951639 9.788404 6.059777 45 H 2.578856 3.930239 3.508498 8.030237 4.423014 46 H 2.771833 4.806158 4.202756 8.590953 5.103242 47 H 2.697503 4.501167 4.416769 9.468425 5.611693 48 H 3.440344 5.716548 5.412657 10.250085 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414316 2.789100 2.407621 1.386129 0.000000 26 C 8.006326 9.043051 8.998973 7.905696 6.703366 27 C 8.679788 9.582260 9.339101 8.133345 7.057961 28 C 10.062987 10.965598 10.699715 9.473848 8.422837 29 C 10.818811 11.821102 11.682124 10.511752 9.379259 30 C 10.293932 11.396730 11.420318 10.344051 9.121986 31 C 8.937360 10.064561 10.148266 9.122590 7.868154 32 H 7.952061 8.385324 8.109625 7.361030 6.873117 33 H 9.046276 10.004245 10.065977 9.180721 8.133531 34 H 5.092810 5.979296 5.819175 4.709999 3.527839 35 H 6.793354 8.061480 8.385843 7.534764 6.162478 36 H 2.942567 4.261889 5.272322 5.281334 4.281179 37 H 1.084410 2.133434 3.385715 3.873290 3.401893 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873092 3.408433 2.156911 1.083982 2.147664 40 H 3.395593 3.872652 3.390811 2.142503 1.083568 41 H 8.240198 9.027748 8.652644 7.394143 6.420585 42 H 11.896832 12.887991 12.721030 11.531026 10.420443 43 H 11.021283 12.176250 12.283222 11.253323 9.998529 44 H 6.997146 8.149482 8.469849 7.717783 6.493598 45 H 5.341414 6.429026 6.724738 6.024237 4.851311 46 H 6.461969 7.449102 7.319522 6.159809 4.928334 47 H 6.817017 7.974529 8.117423 7.144891 5.828565 48 H 7.844300 8.946461 8.938408 7.825007 6.542896 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405801 1.385322 0.000000 29 C 2.825140 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378972 2.720555 2.394032 1.384297 32 H 5.561924 5.495508 6.274130 7.041956 7.094946 33 H 3.048139 3.539575 3.914435 3.897684 3.446150 34 H 3.196839 3.609070 4.993441 5.876961 5.635022 35 H 2.758249 4.039953 4.998494 5.055457 4.099249 36 H 7.296792 8.316401 9.605172 10.031074 9.209058 37 H 8.304784 9.118929 10.487710 11.129124 10.479923 38 H 10.014375 10.598386 11.982589 12.807947 12.337852 39 H 8.132904 8.176156 9.463667 10.594404 10.568305 40 H 5.898904 6.138716 7.481894 8.487254 8.321013 41 H 2.145982 1.081633 2.146037 3.402906 3.867509 42 H 3.908118 3.404801 2.147614 1.083161 2.162273 43 H 3.410089 3.868880 3.377355 2.162254 1.083392 44 H 2.751994 3.992015 4.927443 4.986598 4.058085 45 H 3.461337 4.469258 5.690140 6.121485 5.430695 46 H 3.332375 3.678456 4.770901 5.476440 5.248629 47 H 4.010323 4.743099 5.666980 5.990307 5.425974 48 H 2.668824 3.205849 3.956846 4.271301 3.876145 31 32 33 34 35 31 C 0.000000 32 H 6.402697 0.000000 33 H 2.984582 4.162571 0.000000 34 H 4.434894 5.021148 4.936244 0.000000 35 H 2.823612 7.125717 4.719642 3.491900 0.000000 36 H 7.845585 8.831621 8.538827 5.237013 5.212243 37 H 9.101236 8.409873 9.218437 5.623279 6.806157 38 H 10.991068 9.131660 10.836259 7.000017 8.928300 39 H 9.423259 7.409021 9.460374 4.996438 8.072327 40 H 7.125157 6.520558 7.560788 2.753163 5.623830 41 H 3.366997 5.156419 4.121490 3.169300 4.522480 42 H 3.386795 7.800814 4.659716 6.930346 6.062780 43 H 2.135572 7.887684 3.963425 6.556608 4.571925 44 H 2.820932 5.160795 2.697741 3.633226 2.563461 45 H 4.113567 4.604314 3.797376 2.539279 3.069939 46 H 4.259118 7.388510 6.178326 2.649085 3.061379 47 H 4.433032 8.585710 6.758482 3.890619 2.512758 48 H 3.077175 7.833846 5.640288 3.743938 2.474058 36 37 38 39 40 36 H 0.000000 37 H 2.336558 0.000000 38 H 4.726909 2.457518 0.000000 39 H 6.291722 4.957230 4.303252 0.000000 40 H 4.747347 4.297983 4.956501 2.472230 0.000000 41 H 8.219773 8.790858 10.066186 7.334452 5.456625 42 H 11.095005 12.212198 13.879333 11.572935 9.508747 43 H 9.718829 11.123550 13.085588 11.529995 9.239111 44 H 5.986359 7.000475 8.945749 8.242435 6.075856 45 H 4.835812 5.446935 7.241103 6.598857 4.560831 46 H 5.817031 6.899449 8.476088 6.381080 4.040942 47 H 5.393141 7.007475 8.908417 7.555927 5.157732 48 H 6.714364 8.125949 9.936996 8.086120 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518633 0.000000 44 H 4.474775 5.983520 4.537930 0.000000 45 H 4.538618 7.176640 6.087118 1.772035 0.000000 46 H 3.518032 6.436382 6.083103 4.762112 4.410766 47 H 4.911938 6.909835 6.006467 4.907689 4.852657 48 H 3.563780 5.172598 4.574430 4.424438 4.755951 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729768 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 3126.4893429900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4468873580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000019 0.000008 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3661 3556. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3675 3514. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000646 0.000001447 0.000001188 2 9 0.000000158 0.000001990 0.000000994 3 9 -0.000001723 -0.000000207 -0.000000562 4 8 -0.000001919 0.000000223 0.000000782 5 7 0.000000018 -0.000000558 -0.000000220 6 7 0.000001881 -0.000001428 -0.000000864 7 7 0.000002258 -0.000001697 -0.000000334 8 7 0.000000491 0.000001364 -0.000001376 9 7 0.000000251 -0.000002696 -0.000002085 10 6 0.000002565 -0.000001087 -0.000000067 11 6 0.000002024 -0.000000255 0.000000358 12 6 0.000001651 -0.000000155 -0.000000215 13 6 0.000000327 0.000000225 0.000000073 14 6 -0.000000870 0.000000256 0.000001178 15 6 -0.000000688 0.000001432 0.000000662 16 6 -0.000001579 0.000002035 -0.000000557 17 6 0.000000259 0.000001567 0.000000431 18 6 -0.000000665 -0.000000525 0.000002454 19 6 -0.000000998 -0.000003356 -0.000001397 20 6 0.000000523 -0.000000742 -0.000000092 21 6 0.000000655 -0.000000414 -0.000000941 22 6 0.000000953 -0.000001419 -0.000000332 23 6 0.000000146 -0.000001410 -0.000000766 24 6 -0.000000262 -0.000001600 -0.000001288 25 6 -0.000001467 -0.000001045 -0.000000642 26 6 -0.000001245 0.000000581 0.000001416 27 6 -0.000000789 0.000000182 0.000000207 28 6 -0.000000552 0.000000295 -0.000001030 29 6 -0.000001178 0.000000450 0.000000682 30 6 -0.000000440 0.000001294 0.000000857 31 6 0.000001155 0.000001416 0.000000666 32 1 0.000002500 -0.000002384 -0.000000629 33 1 0.000001175 -0.000000226 0.000000181 34 1 0.000000194 -0.000000314 -0.000001354 35 1 0.000000083 0.000001253 0.000001144 36 1 0.000000352 0.000001441 0.000000945 37 1 0.000000603 0.000000181 0.000000266 38 1 0.000000910 -0.000001074 -0.000000643 39 1 -0.000000984 -0.000002062 -0.000001637 40 1 -0.000000978 -0.000000859 -0.000000886 41 1 -0.000000898 -0.000000814 -0.000000603 42 1 -0.000000954 0.000000880 0.000000332 43 1 0.000000031 0.000002024 0.000001061 44 1 0.000001632 0.000000999 0.000000822 45 1 0.000001314 0.000000263 0.000000506 46 1 -0.000002480 0.000000961 -0.000000244 47 1 -0.000002087 0.000001928 0.000000907 48 1 -0.000002000 0.000001640 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003356 RMS 0.000001183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001879 RMS 0.000000308 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= -1.39D-10 DEPred=-1.42D-10 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00230 0.00310 0.00414 0.00553 Eigenvalues --- 0.00825 0.00973 0.01104 0.01421 0.01475 Eigenvalues --- 0.01653 0.01850 0.01950 0.02005 0.02045 Eigenvalues --- 0.02084 0.02132 0.02139 0.02170 0.02190 Eigenvalues --- 0.02198 0.02223 0.02229 0.02241 0.02272 Eigenvalues --- 0.02333 0.02440 0.02468 0.02619 0.02727 Eigenvalues --- 0.02834 0.03401 0.03668 0.04412 0.04513 Eigenvalues --- 0.04986 0.05248 0.05318 0.05471 0.05534 Eigenvalues --- 0.05734 0.06035 0.06281 0.06703 0.07144 Eigenvalues --- 0.08127 0.08232 0.08430 0.08731 0.11908 Eigenvalues --- 0.13080 0.13901 0.14316 0.14735 0.14952 Eigenvalues --- 0.15467 0.15609 0.15713 0.15832 0.15845 Eigenvalues --- 0.15908 0.15991 0.16016 0.16429 0.17618 Eigenvalues --- 0.18686 0.19124 0.19833 0.20708 0.20931 Eigenvalues --- 0.21684 0.21875 0.22129 0.22555 0.22637 Eigenvalues --- 0.22824 0.23429 0.23958 0.24284 0.24668 Eigenvalues --- 0.25126 0.25498 0.26278 0.26636 0.27702 Eigenvalues --- 0.28329 0.29377 0.30041 0.30626 0.31536 Eigenvalues --- 0.32033 0.32756 0.34021 0.34324 0.34513 Eigenvalues --- 0.34673 0.34816 0.35058 0.35306 0.35369 Eigenvalues --- 0.35492 0.35521 0.35553 0.35631 0.35688 Eigenvalues --- 0.36004 0.36116 0.36276 0.36752 0.37345 Eigenvalues --- 0.37872 0.38824 0.39590 0.40297 0.41222 Eigenvalues --- 0.42602 0.43107 0.43636 0.44081 0.45277 Eigenvalues --- 0.45721 0.46481 0.47152 0.47511 0.47759 Eigenvalues --- 0.48353 0.49478 0.49530 0.50435 0.51449 Eigenvalues --- 0.51813 0.53118 0.53998 0.54156 0.59646 Eigenvalues --- 0.64149 0.66046 1.28031 Eigenvalue 1 is 1.19D-06 Eigenvector: D76 D75 D7 D50 D6 1 -0.31526 -0.25626 0.24062 0.21158 0.20366 D48 D5 D2 D52 D27 1 0.18972 0.18943 -0.18436 0.18222 0.17877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 125 124 123 122 121 RFO step: Lambda=-4.70953673D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.37915 0.32992 0.04454 0.04151 0.20488 Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 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2.04324 D51 -1.06631 0.00000 0.00000 0.00000 0.00000 -1.06631 D52 -2.13120 0.00000 0.00000 0.00000 0.00000 -2.13120 D53 1.04243 0.00000 0.00000 0.00000 0.00001 1.04244 D54 1.00679 0.00000 0.00000 -0.00001 -0.00001 1.00678 D55 3.10334 0.00000 0.00000 -0.00002 -0.00001 3.10332 D56 -1.08920 0.00000 0.00000 -0.00002 -0.00002 -1.08921 D57 -1.13179 0.00000 0.00000 -0.00001 -0.00002 -1.13180 D58 0.96476 0.00000 0.00000 -0.00001 -0.00002 0.96474 D59 3.05541 0.00000 -0.00001 -0.00001 -0.00002 3.05539 D60 3.08475 0.00000 0.00000 -0.00001 -0.00002 3.08473 D61 -1.10189 0.00000 0.00000 -0.00002 -0.00002 -1.10191 D62 0.98876 0.00000 0.00000 -0.00001 -0.00002 0.98874 D63 2.36960 0.00000 0.00001 0.00001 0.00002 2.36962 D64 -0.78747 0.00000 0.00001 0.00000 0.00001 -0.78746 D65 -1.76474 0.00000 0.00002 0.00000 0.00002 -1.76471 D66 1.36138 0.00000 0.00001 0.00000 0.00001 1.36139 D67 0.30957 0.00000 0.00002 0.00000 0.00002 0.30959 D68 -2.84750 0.00000 0.00001 0.00000 0.00001 -2.84749 D69 -0.01466 0.00000 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D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00001 0.00001 0.00616 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 -0.00001 3.14149 D94 0.00301 0.00000 0.00000 0.00000 -0.00001 0.00301 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13845 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02704 0.00000 0.00000 0.00000 0.00001 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 -0.00001 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 -0.00001 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 -0.00001 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00001 -3.14047 D114 0.00053 0.00000 0.00000 0.00001 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 -0.00001 -0.00001 0.00074 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.086165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992875 7.927240 6.676615 2 9 0 -2.008218 10.811974 2.835791 3 9 0 2.410630 9.471170 -0.001277 4 8 0 1.072968 8.393587 4.469786 5 7 0 1.117564 11.168660 5.085055 6 7 0 2.150442 10.905443 5.917329 7 7 0 2.702103 12.547885 4.464190 8 7 0 -0.511188 7.358230 6.486007 9 7 0 3.789612 4.282764 11.979349 10 6 0 3.071523 11.757056 5.506401 11 6 0 1.466703 12.143143 4.227420 12 6 0 -0.104996 10.395918 5.144844 13 6 0 -0.064657 9.168956 4.192746 14 6 0 -1.365130 8.319006 4.371657 15 6 0 -1.373259 7.103727 3.433129 16 6 0 -1.499130 7.858975 5.799892 17 6 0 -2.209191 7.235597 8.040151 18 6 0 -0.890800 7.007284 7.765123 19 6 0 2.997902 4.745122 11.268978 20 6 0 0.109872 6.429486 8.681375 21 6 0 -0.108322 6.399028 10.064155 22 6 0 0.832867 5.844353 10.916438 23 6 0 2.017670 5.317001 10.389947 24 6 0 2.251547 5.349803 9.010913 25 6 0 1.300921 5.903300 8.167525 26 6 0 0.061703 9.652645 2.750726 27 6 0 1.187183 9.326272 1.996226 28 6 0 1.312083 9.800845 0.700733 29 6 0 0.351360 10.601323 0.105442 30 6 0 -0.777135 10.933121 0.846798 31 6 0 -0.900394 10.457879 2.141104 32 1 0 4.041861 11.814050 5.979016 33 1 0 0.798913 12.522180 3.467271 34 1 0 0.906304 7.948052 5.319923 35 1 0 -2.219951 8.956341 4.135340 36 1 0 -2.757676 7.021905 8.945363 37 1 0 -1.011576 6.826171 10.485614 38 1 0 0.658266 5.826229 11.985996 39 1 0 3.170432 4.941476 8.606023 40 1 0 1.475880 5.925078 7.098396 41 1 0 1.960852 8.706591 2.429080 42 1 0 0.483666 10.955161 -0.909709 43 1 0 -1.560761 11.556274 0.432856 44 1 0 -0.945937 11.045322 4.899808 45 1 0 -0.211076 10.061057 6.177038 46 1 0 -0.493687 6.482382 3.614213 47 1 0 -2.269521 6.501854 3.599619 48 1 0 -1.364712 7.426093 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903383 0.000000 3 F 8.727876 5.419680 0.000000 4 O 4.649586 4.244083 4.789669 0.000000 5 N 5.471341 3.867419 5.515820 2.842811 0.000000 6 N 5.991654 5.176781 6.095469 3.092856 1.352331 7 N 7.660153 5.277518 5.430611 4.462320 2.190547 8 N 2.553209 5.243427 7.422021 2.765260 4.374343 9 N 9.348975 12.643183 13.128464 8.981791 10.103796 10 C 7.267311 5.816279 5.999715 4.047433 2.083674 11 C 6.607588 3.972872 5.090415 3.777955 1.344267 12 C 4.096406 3.021106 5.802249 2.419222 1.447535 13 C 4.035582 2.884140 4.879366 1.404328 2.488509 14 C 2.848835 2.997888 5.891214 2.441212 3.846197 15 C 3.717731 3.809342 5.631852 2.953375 5.045467 16 C 1.733371 4.214887 7.179064 2.944602 4.279263 17 C 1.718069 6.317929 9.539660 4.986082 5.938760 18 C 2.539663 6.326342 8.791311 4.078905 5.341660 19 C 8.191770 11.531981 12.235158 7.952716 9.112542 20 C 3.986147 7.606797 9.483343 4.745812 6.033965 21 C 4.704414 8.679455 10.821095 6.055632 7.003115 22 C 6.078719 9.901812 11.612048 6.936539 7.901539 23 C 6.760750 10.171911 11.197727 6.738409 7.949464 24 C 6.292543 9.279711 9.911132 5.592451 7.110371 25 C 4.975523 7.966986 8.982788 4.463941 6.104036 26 C 5.264985 2.373995 3.622695 2.358612 2.976951 27 C 6.429325 3.622536 2.346878 2.646024 3.597236 28 C 7.599619 4.074954 1.344734 4.030299 4.596851 29 C 7.843145 3.614801 2.351431 4.943917 5.070058 30 C 6.923264 2.342293 3.608099 4.795639 4.648461 31 C 5.599416 1.354713 4.065252 3.684863 3.639260 32 H 8.067307 6.891115 6.626757 4.774062 3.125253 33 H 6.766906 3.347171 4.892558 4.257397 2.133257 34 H 4.128516 4.781987 5.735683 0.974172 3.236064 35 H 2.848603 2.275310 6.230484 3.357360 4.115255 36 H 2.454011 7.228636 10.618505 6.048648 6.864039 37 H 4.432424 8.683301 11.343827 6.556852 7.249585 38 H 6.777508 10.756116 12.651130 7.953409 8.739308 39 H 7.115038 9.725058 9.756078 5.781426 7.442399 40 H 4.914909 7.361419 7.990863 3.628425 5.628240 41 H 6.571784 4.511271 2.587184 2.247396 3.718484 42 H 8.877328 4.500973 2.596279 5.987312 6.031966 43 H 7.362429 2.555053 4.506448 5.765060 5.382066 44 H 4.131517 2.333036 6.145334 3.360446 2.075467 45 H 3.541349 3.867496 6.737425 2.709971 2.045604 46 H 4.208545 4.652430 5.517217 2.615170 5.169207 47 H 3.467400 4.385071 6.609622 3.938030 5.954657 48 H 4.613141 3.475260 4.914423 3.347499 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471061 6.430046 0.000000 9 N 9.126601 11.223748 7.624446 0.000000 10 C 1.320036 1.359443 5.757179 9.913614 0.000000 11 C 2.203450 1.321397 5.648775 11.281572 2.088134 12 C 2.437898 3.601951 3.345334 9.962384 3.474721 13 C 3.300945 4.375591 2.955869 9.968021 4.273122 14 C 4.630120 5.868080 2.474426 10.036912 5.726405 15 C 5.748110 6.878264 3.182452 10.375497 6.760770 16 C 4.755432 6.435863 1.302893 8.885143 6.014319 17 C 6.081163 8.070236 2.305129 7.760293 7.399285 18 C 5.278175 7.382639 1.379640 6.862140 6.584995 19 C 8.204139 10.357401 6.482196 1.159830 9.076340 20 C 5.642523 7.870141 2.463315 5.387535 6.872761 21 C 6.527324 8.778755 3.726327 4.831194 7.719650 22 C 7.234758 9.490146 4.871040 3.508658 8.321066 23 C 7.159094 9.373832 5.079615 2.595308 8.150702 24 C 6.359687 8.525730 4.247544 3.509392 7.348935 25 C 5.550361 7.734889 2.868459 4.832156 6.669563 26 C 3.994961 4.276691 4.420958 11.309306 4.591438 27 C 4.335517 4.331815 5.188043 11.483569 4.666988 28 C 5.397764 4.862303 6.539119 12.798224 5.478762 29 C 6.091570 5.321070 7.209247 13.882919 6.156733 30 C 5.855063 5.272390 6.682159 13.748314 6.099421 31 C 4.875222 4.768945 5.351400 12.526742 5.365557 32 H 2.099247 2.151316 6.390745 9.632647 1.080819 33 H 3.231603 2.148637 6.123358 12.218337 3.147733 34 H 3.263577 5.011550 1.927933 8.129930 4.385368 35 H 5.106352 6.101963 3.316545 10.930950 6.141947 36 H 6.952732 8.968085 3.347874 7.718482 8.260004 37 H 6.892608 9.098734 4.065751 5.634853 8.110356 38 H 8.053180 10.292496 5.827909 3.491082 9.109537 39 H 6.621054 8.673613 4.887688 3.492365 7.487962 40 H 5.162750 7.232167 2.525348 5.645729 6.252399 41 H 4.127806 4.409837 4.938392 10.682801 4.473123 42 H 7.027736 6.028020 8.283976 14.885496 6.964661 43 H 6.654026 5.950375 7.440821 14.657829 6.873080 44 H 3.262281 3.969339 4.037286 10.875547 4.124864 45 H 2.521350 4.195804 2.736934 9.113781 3.755213 46 H 5.644398 6.908390 3.002434 9.651967 6.641783 47 H 6.655783 7.875215 3.486596 10.576263 7.731734 48 H 6.075153 6.861189 4.184991 11.331902 6.939182 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345453 1.553561 0.000000 14 C 4.760683 2.549376 1.563859 0.000000 15 C 5.838836 3.921350 2.560201 1.535514 0.000000 16 C 5.442695 2.967959 2.521246 1.506466 2.487531 17 C 7.220327 4.774733 4.810346 3.917150 4.684103 18 C 6.667099 4.355019 4.256432 3.668953 4.359844 19 C 10.327577 8.891822 8.889468 8.909643 9.277424 20 C 7.370521 5.318440 5.261459 4.931490 5.495304 21 C 8.339247 6.338357 6.492137 6.137623 6.787280 22 C 9.209748 7.409969 7.554242 7.334116 7.902716 23 C 9.212846 7.603435 7.588079 7.528293 7.942802 24 C 8.345493 6.779606 6.570043 6.589326 6.879472 25 C 7.381568 5.594356 5.322422 5.229921 5.568372 26 C 3.218265 2.512378 1.526219 2.538082 3.003627 27 C 3.604321 3.567585 2.533092 3.629265 3.682426 28 C 4.236484 4.702376 3.806422 4.779016 4.685242 29 C 4.540034 5.064190 4.350954 5.133799 5.126499 30 C 4.234097 4.383327 3.849062 4.427637 4.659263 31 C 3.577147 3.107885 2.563008 3.125079 3.625364 32 H 3.131746 4.461318 5.201035 6.635849 7.615261 33 H 1.080481 2.855222 3.537822 4.813281 5.837734 34 H 4.371087 2.654323 1.924552 2.489223 3.077220 35 H 4.873973 2.750367 2.166517 1.092136 2.154568 36 H 8.144411 5.732768 5.869374 4.953831 5.684015 37 H 8.577707 6.487589 6.781260 6.303494 7.067206 38 H 10.037553 8.262323 8.510651 8.263548 8.883165 39 H 8.598771 7.242868 6.914796 7.064623 7.216598 40 H 6.848863 5.128738 4.619394 4.608399 4.789675 41 H 3.910001 3.807483 2.725250 3.871174 3.833221 42 H 5.363559 6.108755 5.433805 6.185482 6.094421 43 H 4.889649 5.066410 4.698339 5.102189 5.372334 44 H 2.734620 1.090390 2.190283 2.808463 4.227283 45 H 3.309235 1.090326 2.180527 2.761518 4.198274 46 H 6.021907 4.220151 2.781447 2.169405 1.092020 47 H 6.795414 4.715572 3.510934 2.171637 1.092362 48 H 5.800455 4.242458 2.824760 2.173956 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613744 5.702314 0.000000 20 C 3.596564 2.537526 1.474691 4.227705 0.000000 21 C 4.716962 3.034813 2.503556 3.719628 1.400220 22 C 5.972935 4.411656 3.775477 2.453563 2.420870 23 C 6.316496 5.202779 4.266844 1.435478 2.792227 24 C 5.538427 4.939310 3.764782 2.453884 2.420968 25 C 4.155795 3.756611 2.486835 3.720234 1.399825 26 C 3.866635 6.243164 5.748858 10.259906 6.750087 27 C 4.882327 7.241223 6.555600 10.499980 7.364998 28 C 6.138013 8.535041 7.909632 11.835968 8.746543 29 C 6.585708 8.991337 8.551654 12.881142 9.539873 30 C 5.874078 8.213818 7.955397 12.695042 9.080205 31 C 4.527639 6.847978 6.598203 11.452091 7.747498 32 H 6.810087 8.017865 7.115217 8.890630 7.194221 33 H 5.698035 7.609723 7.193104 11.233203 8.048763 34 H 2.454469 4.196849 3.177048 7.072822 3.773554 35 H 2.120031 4.267157 4.329064 9.790259 5.699080 36 H 3.489786 1.079772 2.208712 6.611325 2.939980 37 H 4.822902 2.753580 2.729187 4.584794 2.161084 38 H 6.859613 5.077236 4.648684 2.675220 3.403700 39 H 6.179885 5.875674 4.633388 2.675752 3.403951 40 H 3.778460 4.022948 2.686424 4.593757 2.150867 41 H 4.904315 7.144032 6.284339 9.742305 6.906702 42 H 7.650921 10.059157 9.629517 13.899871 10.611803 43 H 6.517584 8.772665 8.654727 13.586565 9.854595 44 H 3.356930 5.096231 4.951648 9.788397 6.059779 45 H 2.578854 3.930252 3.508499 8.030229 4.423011 46 H 2.771843 4.806163 4.202770 8.590966 5.103255 47 H 2.697495 4.501149 4.416759 9.468418 5.611684 48 H 3.440343 5.716541 5.412660 10.250094 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006321 9.043043 8.998962 7.905682 6.703354 27 C 8.679780 9.582249 9.339086 8.133327 7.057946 28 C 10.062980 10.965587 10.699700 9.473830 8.422823 29 C 10.818805 11.821093 11.682110 10.511735 9.379246 30 C 10.293930 11.396724 11.420308 10.344039 9.121977 31 C 8.937358 10.064556 10.148257 9.122578 7.868146 32 H 7.952034 8.385288 8.109581 7.360986 6.873084 33 H 9.046267 10.004230 10.065954 9.180692 8.133510 34 H 5.092807 5.979291 5.819168 4.709988 3.527828 35 H 6.793356 8.061480 8.385842 7.534761 6.162476 36 H 2.942576 4.261898 5.272329 5.281339 4.281182 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146911 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395593 3.872651 3.390812 2.142503 1.083569 41 H 8.240188 9.027735 8.652627 7.394123 6.420568 42 H 11.896827 12.887981 12.721016 11.531010 10.420431 43 H 11.021283 12.176247 12.283215 11.253312 9.998522 44 H 6.997151 8.149482 8.469844 7.717773 6.493591 45 H 5.341413 6.429022 6.724729 6.024224 4.851301 46 H 6.461981 7.449115 7.319536 6.159823 4.928346 47 H 6.817007 7.974520 8.117416 7.144885 5.828558 48 H 7.844303 8.946466 8.938417 7.825017 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561941 5.495529 6.274149 7.041972 7.094958 33 H 3.048138 3.539571 3.914427 3.897678 3.446145 34 H 3.196836 3.609064 4.993437 5.876957 5.635020 35 H 2.758250 4.039953 4.998497 5.055461 4.099255 36 H 7.296795 8.316401 9.605174 10.031078 9.209067 37 H 8.304780 9.118923 10.487706 11.129121 10.479923 38 H 10.014367 10.598375 11.982579 12.807938 12.337847 39 H 8.132885 8.176132 9.463643 10.594381 10.568286 40 H 5.898889 6.138698 7.481877 8.487239 8.321001 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908118 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751988 3.992007 4.927434 4.986588 4.058075 45 H 3.461332 4.469254 5.690135 6.121479 5.430689 46 H 3.332362 3.678440 4.770887 5.476427 5.248619 47 H 4.010325 4.743101 5.666989 5.990320 5.425990 48 H 2.668829 3.205861 3.956860 4.271310 3.876151 31 32 33 34 35 31 C 0.000000 32 H 6.402706 0.000000 33 H 2.984578 4.162574 0.000000 34 H 4.434893 5.021161 4.936244 0.000000 35 H 2.823619 7.125724 4.719647 3.491899 0.000000 36 H 7.845594 8.831624 8.538843 5.237014 5.212246 37 H 9.101237 8.409851 9.218435 5.623277 6.806158 38 H 10.991064 9.131622 10.836246 7.000013 8.928300 39 H 9.423243 7.408969 9.460336 4.996422 8.072322 40 H 7.125146 6.520526 7.560762 2.753145 5.623827 41 H 3.366997 5.156447 4.121488 3.169294 4.522479 42 H 3.386794 7.800831 4.659709 6.930342 6.062784 43 H 2.135573 7.887694 3.963421 6.556607 4.571933 44 H 2.820923 5.160791 2.697735 3.633232 2.563468 45 H 4.113561 4.604310 3.797373 2.539287 3.069937 46 H 4.259111 7.388516 6.178314 2.649077 3.061377 47 H 4.433047 8.585715 6.758486 3.890604 2.512759 48 H 3.077180 7.833871 5.640291 3.743942 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726918 2.457519 0.000000 39 H 6.291725 4.957230 4.303252 0.000000 40 H 4.747349 4.297982 4.956500 2.472230 0.000000 41 H 8.219770 8.790850 10.066174 7.334426 5.456604 42 H 11.095010 12.212195 13.879324 11.572912 9.508731 43 H 9.718841 11.123553 13.085585 11.529979 9.239101 44 H 5.986384 7.000484 8.945751 8.242418 6.075844 45 H 4.835829 5.446936 7.241099 6.598840 4.560817 46 H 5.817034 6.899460 8.476100 6.381092 4.040955 47 H 5.393118 7.007463 8.908407 7.555922 5.157727 48 H 6.714353 8.125948 9.937000 8.086131 5.700468 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474772 5.983509 4.537923 0.000000 45 H 4.538617 7.176634 6.087114 1.772036 0.000000 46 H 3.518012 6.436369 6.083096 4.762111 4.410766 47 H 4.911933 6.909850 6.006487 4.907694 4.852650 48 H 3.563792 5.172608 4.574434 4.424436 4.755950 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319490 0.0729770 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 3126.4897747015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473190805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000016 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3666 3569. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3673 3512. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000257 0.000002139 0.000001270 2 9 0.000000390 0.000001753 0.000001217 3 9 -0.000001430 -0.000000555 -0.000000733 4 8 -0.000000303 -0.000000389 -0.000000429 5 7 0.000001329 -0.000000446 -0.000000377 6 7 0.000002087 -0.000001276 0.000000270 7 7 0.000001976 -0.000001268 -0.000000284 8 7 -0.000000704 0.000000212 0.000000460 9 7 0.000000004 -0.000003161 -0.000001818 10 6 0.000001854 -0.000001869 -0.000000925 11 6 0.000002022 -0.000000122 0.000000030 12 6 0.000000636 -0.000000164 0.000000504 13 6 0.000000059 0.000001036 0.000000329 14 6 -0.000000794 0.000001053 0.000000260 15 6 -0.000001714 0.000001284 0.000000695 16 6 0.000000146 0.000000634 0.000000679 17 6 -0.000000024 0.000001367 0.000000770 18 6 0.000000426 0.000000374 -0.000000408 19 6 -0.000000084 -0.000002595 -0.000001716 20 6 0.000000006 -0.000000360 -0.000000083 21 6 0.000000431 -0.000000270 -0.000000434 22 6 0.000000307 -0.000001022 -0.000000287 23 6 -0.000000122 -0.000001751 -0.000000992 24 6 -0.000000566 -0.000001826 -0.000001526 25 6 -0.000000715 -0.000000879 -0.000000827 26 6 -0.000000303 0.000000736 0.000000475 27 6 -0.000000685 0.000000173 -0.000000358 28 6 -0.000001107 0.000000260 -0.000000139 29 6 -0.000000907 0.000000727 0.000000292 30 6 -0.000000203 0.000001382 0.000000587 31 6 -0.000000147 0.000001307 0.000000742 32 1 0.000002149 -0.000002393 -0.000000933 33 1 0.000001714 -0.000000091 0.000000495 34 1 -0.000000329 -0.000000373 -0.000000078 35 1 -0.000000200 0.000001727 0.000001115 36 1 0.000000501 0.000001367 0.000001084 37 1 0.000000921 0.000000019 0.000000249 38 1 0.000000865 -0.000001205 -0.000000583 39 1 -0.000000987 -0.000002233 -0.000001580 40 1 -0.000001045 -0.000000980 -0.000000660 41 1 -0.000001011 -0.000000540 -0.000000541 42 1 -0.000000908 0.000000863 0.000000348 43 1 -0.000000085 0.000001928 0.000001228 44 1 0.000001426 0.000000775 0.000000968 45 1 0.000001203 0.000000446 0.000000464 46 1 -0.000002002 0.000000762 -0.000000077 47 1 -0.000001969 0.000001894 0.000000656 48 1 -0.000001851 0.000001547 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000585 RMS 0.000000134 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= 8.19D-12 DEPred=-7.09D-11 R=-1.16D-01 Trust test=-1.16D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00002 0.00242 0.00354 0.00527 0.00588 Eigenvalues --- 0.00641 0.00839 0.00995 0.01091 0.01496 Eigenvalues --- 0.01682 0.01838 0.01898 0.01986 0.02003 Eigenvalues --- 0.02075 0.02108 0.02147 0.02177 0.02182 Eigenvalues --- 0.02189 0.02219 0.02230 0.02244 0.02245 Eigenvalues --- 0.02388 0.02469 0.02507 0.02655 0.02778 Eigenvalues --- 0.02853 0.03243 0.03612 0.04339 0.04716 Eigenvalues --- 0.05028 0.05153 0.05264 0.05460 0.05607 Eigenvalues --- 0.05699 0.06234 0.06410 0.06904 0.07135 Eigenvalues --- 0.07989 0.08132 0.08512 0.08743 0.12207 Eigenvalues --- 0.13040 0.13643 0.14032 0.14477 0.14975 Eigenvalues --- 0.15519 0.15656 0.15733 0.15810 0.15865 Eigenvalues --- 0.15922 0.15996 0.16037 0.16367 0.18346 Eigenvalues --- 0.18723 0.19273 0.20012 0.20672 0.21083 Eigenvalues --- 0.21550 0.21796 0.21936 0.22620 0.22878 Eigenvalues --- 0.23181 0.23497 0.23870 0.24208 0.24637 Eigenvalues --- 0.24855 0.25499 0.26699 0.26759 0.28083 Eigenvalues --- 0.28638 0.29090 0.30085 0.31107 0.31508 Eigenvalues --- 0.32037 0.32757 0.33718 0.34360 0.34507 Eigenvalues --- 0.34613 0.34752 0.34948 0.35215 0.35331 Eigenvalues --- 0.35491 0.35533 0.35559 0.35621 0.35663 Eigenvalues --- 0.35871 0.36054 0.36428 0.36641 0.37050 Eigenvalues --- 0.37766 0.38786 0.39537 0.40009 0.41396 Eigenvalues --- 0.43181 0.43299 0.43847 0.44976 0.45159 Eigenvalues --- 0.46046 0.46454 0.46683 0.47386 0.47599 Eigenvalues --- 0.48499 0.49230 0.49898 0.50130 0.50973 Eigenvalues --- 0.51694 0.53289 0.54000 0.55078 0.60056 Eigenvalues --- 0.64020 0.67693 1.28219 Eigenvalue 1 is 1.68D-05 Eigenvector: D59 D57 D56 D54 D58 1 0.26921 0.26309 0.25502 0.24889 0.23351 D55 D62 D60 D61 D93 1 0.21932 0.19955 0.19342 0.16384 0.14369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 126 125 124 123 122 RFO step: Lambda=-1.13338187D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.31554 0.14959 0.13745 0.17214 0.22528 Iteration 1 RMS(Cart)= 0.00014917 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 3.27560 0.00000 0.00000 0.00002 0.00002 3.27562 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 -0.00001 -0.00001 2.54117 R5 2.65380 0.00000 0.00000 0.00001 0.00001 2.65380 R6 1.84092 0.00000 0.00000 -0.00002 -0.00002 1.84090 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55555 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00002 0.00002 2.73546 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 -0.00001 -0.00001 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 -0.00002 -0.00002 2.60712 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00001 0.00001 2.04246 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04182 R18 2.93581 0.00000 0.00000 -0.00001 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 -0.00002 -0.00002 2.06052 R20 2.06042 0.00000 0.00000 -0.00002 -0.00002 2.06039 R21 2.95527 0.00000 0.00000 0.00004 0.00004 2.95531 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 -0.00001 -0.00001 2.06383 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00001 0.00001 2.78677 R32 2.71266 0.00000 0.00000 0.00004 0.00004 2.71270 R33 2.64603 0.00000 0.00000 0.00001 0.00001 2.64604 R34 2.64529 0.00000 0.00000 -0.00001 -0.00001 2.64528 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00001 0.00001 2.64499 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00002 0.00002 2.64396 R40 2.61940 0.00000 0.00000 0.00001 0.00001 2.61941 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63378 0.00000 0.00000 0.00001 0.00001 2.63378 R44 2.63593 0.00000 0.00000 0.00003 0.00003 2.63595 R45 2.61788 0.00000 0.00000 0.00001 0.00001 2.61789 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61720 0.00000 0.00000 0.00001 0.00001 2.61721 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61594 0.00000 0.00000 0.00001 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00001 0.00001 1.86094 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11267 0.00000 0.00000 -0.00001 -0.00001 2.11266 A5 2.25582 0.00000 0.00000 0.00003 0.00003 2.25586 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 -0.00001 -0.00001 1.78568 A8 1.95774 0.00000 0.00000 0.00001 0.00001 1.95776 A9 2.00903 0.00000 0.00000 0.00001 0.00001 2.00904 A10 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00002 0.00002 1.92897 A13 2.14436 0.00000 0.00000 -0.00004 -0.00004 2.14432 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 -0.00003 -0.00003 1.90088 A17 1.86004 0.00000 0.00000 -0.00003 -0.00003 1.86000 A18 1.93122 0.00000 0.00000 0.00001 0.00001 1.93123 A19 1.91787 0.00000 0.00000 0.00006 0.00006 1.91793 A20 1.89718 0.00000 0.00000 -0.00001 -0.00001 1.89717 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 -0.00002 -0.00002 1.92941 A23 1.86952 0.00000 0.00000 0.00001 0.00001 1.86953 A24 1.91509 0.00000 0.00000 0.00005 0.00005 1.91514 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 -0.00004 -0.00003 1.92746 A27 1.94403 0.00000 0.00000 0.00000 0.00001 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00004 0.00004 1.88494 A30 1.91486 0.00000 0.00000 0.00000 0.00001 1.91487 A31 1.90230 0.00000 0.00000 -0.00001 -0.00001 1.90229 A32 1.88991 0.00000 0.00000 -0.00004 -0.00004 1.88987 A33 1.92272 0.00000 0.00000 0.00003 0.00004 1.92276 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 -0.00001 -0.00001 1.89657 A38 1.89089 0.00000 0.00000 -0.00002 -0.00002 1.89086 A39 1.98474 0.00000 0.00000 -0.00001 -0.00001 1.98473 A40 2.14617 0.00000 0.00000 -0.00002 -0.00003 2.14615 A41 2.15218 0.00000 0.00000 0.00004 0.00004 2.15221 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00002 0.00002 2.10985 A44 2.24718 0.00000 0.00000 -0.00001 -0.00002 2.24716 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00004 0.00004 2.08179 A47 2.20845 0.00000 0.00000 -0.00004 -0.00005 2.20840 A48 2.11339 0.00000 0.00000 -0.00001 -0.00001 2.11338 A49 2.09043 0.00000 0.00000 0.00000 0.00001 2.09044 A50 2.07936 0.00000 0.00000 0.00001 0.00001 2.07936 A51 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A52 2.10022 0.00000 0.00000 0.00001 0.00001 2.10023 A53 2.07649 0.00000 0.00000 -0.00002 -0.00002 2.07647 A54 2.08799 0.00000 0.00000 -0.00002 -0.00002 2.08798 A55 2.09931 0.00000 0.00000 0.00002 0.00002 2.09933 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09185 A58 2.09297 0.00000 0.00000 -0.00001 -0.00001 2.09296 A59 2.09836 0.00000 0.00000 0.00001 0.00001 2.09837 A60 2.08798 0.00000 0.00000 -0.00001 -0.00001 2.08797 A61 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A62 2.09961 0.00000 0.00000 0.00002 0.00002 2.09963 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00001 0.00001 2.08521 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00001 0.00001 2.09918 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 -0.00001 -0.00002 2.04379 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08877 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10239 A77 2.11871 0.00000 0.00000 -0.00001 -0.00001 2.11870 A78 2.08160 0.00000 0.00000 -0.00001 -0.00001 2.08159 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00001 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 -0.00002 -0.00002 2.05163 A83 2.14767 0.00000 0.00000 0.00001 0.00001 2.14768 A84 3.14141 0.00000 0.00000 0.00008 0.00008 3.14149 A85 3.14200 0.00000 -0.00001 0.00007 0.00007 3.14207 D1 0.00022 0.00000 0.00000 0.00005 0.00006 0.00028 D2 3.12768 0.00000 0.00001 0.00009 0.00009 3.12777 D3 0.00809 0.00000 0.00000 -0.00002 -0.00003 0.00806 D4 -3.11299 0.00000 0.00000 0.00000 0.00000 -3.11299 D5 1.26203 0.00000 -0.00001 -0.00004 -0.00005 1.26198 D6 -0.85160 0.00000 -0.00001 -0.00008 -0.00009 -0.85169 D7 -2.95250 0.00000 -0.00001 -0.00003 -0.00004 -2.95254 D8 0.00515 0.00000 0.00000 0.00000 -0.00001 0.00515 D9 3.08652 0.00000 0.00000 -0.00002 -0.00002 3.08650 D10 -0.00620 0.00000 0.00000 -0.00001 -0.00001 -0.00621 D11 -3.14044 0.00000 0.00000 -0.00008 -0.00007 -3.14051 D12 -3.08116 0.00000 0.00000 0.00001 0.00001 -3.08115 D13 0.06779 0.00000 0.00000 -0.00005 -0.00006 0.06773 D14 -1.58406 0.00000 -0.00001 0.00002 0.00001 -1.58405 D15 2.55745 0.00000 -0.00001 0.00002 0.00002 2.55747 D16 0.51364 0.00000 -0.00001 0.00007 0.00006 0.51370 D17 1.48424 0.00000 0.00000 -0.00001 -0.00001 1.48424 D18 -0.65743 0.00000 0.00000 0.00000 0.00000 -0.65743 D19 -2.70124 0.00000 0.00000 0.00005 0.00005 -2.70119 D20 -0.00263 0.00000 0.00000 0.00001 0.00002 -0.00261 D21 3.13200 0.00000 0.00000 -0.00006 -0.00006 3.13194 D22 -0.00091 0.00000 0.00000 -0.00002 -0.00002 -0.00093 D23 -3.13542 0.00000 0.00000 0.00006 0.00006 -3.13536 D24 0.00422 0.00000 0.00000 0.00002 0.00002 0.00424 D25 3.13812 0.00000 0.00000 0.00008 0.00008 3.13820 D26 -0.00848 0.00000 0.00000 -0.00006 -0.00007 -0.00855 D27 -3.13589 0.00000 -0.00001 -0.00010 -0.00011 -3.13599 D28 0.01513 0.00000 0.00000 0.00005 0.00005 0.01517 D29 -3.13637 0.00000 0.00001 0.00002 0.00003 -3.13634 D30 0.95118 0.00000 0.00000 -0.00003 -0.00003 0.95115 D31 3.07344 0.00000 -0.00001 -0.00002 -0.00003 3.07341 D32 -1.09346 0.00000 0.00000 -0.00004 -0.00004 -1.09350 D33 3.07555 0.00000 0.00000 -0.00006 -0.00006 3.07549 D34 -1.08538 0.00000 -0.00001 -0.00005 -0.00006 -1.08543 D35 1.03091 0.00000 0.00000 -0.00007 -0.00007 1.03084 D36 -1.11245 0.00000 0.00000 -0.00003 -0.00003 -1.11248 D37 1.00981 0.00000 0.00000 -0.00002 -0.00003 1.00978 D38 3.12609 0.00000 0.00000 -0.00004 -0.00004 3.12605 D39 -1.04170 0.00000 0.00000 -0.00001 -0.00001 -1.04171 D40 1.09008 0.00000 0.00001 0.00000 0.00000 1.09008 D41 -3.13001 0.00000 0.00000 -0.00003 -0.00003 -3.13003 D42 3.12871 0.00000 0.00000 -0.00003 -0.00003 3.12868 D43 -1.02270 0.00000 0.00001 -0.00002 -0.00002 -1.02271 D44 1.04040 0.00000 0.00000 -0.00005 -0.00005 1.04036 D45 1.02417 0.00000 0.00000 -0.00004 -0.00004 1.02413 D46 -3.12723 0.00000 0.00001 -0.00003 -0.00003 -3.12726 D47 -1.06413 0.00000 0.00001 -0.00006 -0.00005 -1.06419 D48 -0.02907 0.00000 -0.00001 -0.00007 -0.00008 -0.02915 D49 -3.13861 0.00000 -0.00001 -0.00001 -0.00002 -3.13863 D50 2.04324 0.00000 -0.00001 -0.00006 -0.00007 2.04316 D51 -1.06631 0.00000 -0.00001 0.00000 -0.00001 -1.06632 D52 -2.13120 0.00000 -0.00001 -0.00002 -0.00004 -2.13124 D53 1.04244 0.00000 -0.00001 0.00004 0.00003 1.04247 D54 1.00678 0.00000 0.00002 -0.00022 -0.00020 1.00657 D55 3.10332 0.00000 0.00002 -0.00020 -0.00018 3.10315 D56 -1.08921 0.00000 0.00002 -0.00022 -0.00021 -1.08942 D57 -1.13180 0.00000 0.00001 -0.00023 -0.00021 -1.13201 D58 0.96474 0.00000 0.00002 -0.00020 -0.00019 0.96456 D59 3.05539 0.00000 0.00001 -0.00023 -0.00022 3.05518 D60 3.08473 0.00000 0.00002 -0.00017 -0.00016 3.08457 D61 -1.10191 0.00000 0.00002 -0.00015 -0.00013 -1.10204 D62 0.98874 0.00000 0.00002 -0.00018 -0.00016 0.98858 D63 2.36962 0.00000 0.00000 0.00003 0.00003 2.36965 D64 -0.78746 0.00000 0.00000 0.00007 0.00007 -0.78739 D65 -1.76471 0.00000 0.00000 0.00004 0.00004 -1.76467 D66 1.36139 0.00000 0.00001 0.00008 0.00009 1.36148 D67 0.30959 0.00000 0.00000 0.00001 0.00001 0.30960 D68 -2.84749 0.00000 0.00000 0.00005 0.00005 -2.84744 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01466 D70 3.13768 0.00000 -0.00001 0.00002 0.00001 3.13770 D71 3.10436 0.00000 0.00000 -0.00003 -0.00003 3.10432 D72 -0.02649 0.00000 -0.00001 -0.00001 -0.00002 -0.02650 D73 2.83206 0.00000 0.00001 -0.00004 -0.00003 2.83203 D74 -0.30737 0.00000 0.00001 -0.00005 -0.00004 -0.30741 D75 -0.32077 0.00000 0.00001 -0.00006 -0.00005 -0.32082 D76 2.82298 0.00000 0.00002 -0.00007 -0.00006 2.82293 D77 3.13245 0.00000 0.00001 -0.00011 -0.00010 3.13235 D78 -0.02777 0.00000 0.00001 -0.00001 -0.00001 -0.02777 D79 -0.01129 0.00000 0.00000 -0.00010 -0.00009 -0.01138 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13609 0.00000 0.00000 0.00003 0.00003 -3.13606 D82 -0.00092 0.00000 -0.00001 0.00009 0.00008 -0.00084 D83 0.00762 0.00000 0.00000 0.00002 0.00002 0.00764 D84 -3.14040 0.00000 -0.00001 0.00008 0.00008 -3.14032 D85 0.00728 0.00000 0.00000 0.00009 0.00009 0.00736 D86 3.13918 0.00000 0.00000 0.00007 0.00007 3.13926 D87 -3.11594 0.00000 0.00000 -0.00001 -0.00001 -3.11595 D88 0.01597 0.00000 0.00000 -0.00002 -0.00002 0.01595 D89 3.13809 0.00000 0.00000 0.00004 0.00004 3.13813 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00005 0.00006 0.00622 D92 -3.13144 0.00000 0.00000 0.00001 0.00001 -3.13143 D93 3.14149 0.00000 0.00000 -0.00011 -0.00011 3.14137 D94 0.00301 0.00000 0.00000 -0.00010 -0.00010 0.00291 D95 -0.00410 0.00000 0.00000 -0.00007 -0.00007 -0.00416 D96 3.14061 0.00000 0.00000 -0.00006 -0.00005 3.14055 D97 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00005 0.00004 3.13850 D100 0.00331 0.00000 0.00000 -0.00001 -0.00001 0.00330 D101 -3.10955 0.00000 0.00000 0.00004 0.00004 -3.10951 D102 0.02705 0.00000 0.00000 0.00004 0.00004 0.02709 D103 0.00171 0.00000 0.00000 -0.00001 -0.00002 0.00169 D104 3.13831 0.00000 0.00000 -0.00001 -0.00002 3.13829 D105 -0.02230 0.00000 0.00000 -0.00002 -0.00002 -0.02233 D106 3.10857 0.00000 0.00000 -0.00004 -0.00004 3.10852 D107 -3.13280 0.00000 0.00000 0.00004 0.00004 -3.13276 D108 -0.00193 0.00000 0.00000 0.00002 0.00002 -0.00191 D109 3.13924 0.00000 0.00000 0.00003 0.00003 3.13928 D110 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D111 0.00268 0.00000 0.00000 0.00003 0.00003 0.00271 D112 -3.13694 0.00000 0.00000 -0.00001 -0.00001 -3.13695 D113 -3.14047 0.00000 0.00000 -0.00001 -0.00001 -3.14047 D114 0.00053 0.00000 0.00000 -0.00006 -0.00006 0.00048 D115 -0.00086 0.00000 0.00000 0.00003 0.00003 -0.00082 D116 3.14014 0.00000 0.00000 -0.00001 -0.00002 3.14013 D117 0.00067 0.00000 0.00000 -0.00003 -0.00003 0.00064 D118 3.14117 0.00000 0.00000 -0.00006 -0.00006 3.14111 D119 -3.14032 0.00000 0.00000 0.00002 0.00002 -3.14030 D120 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00016 D121 3.13180 0.00000 0.00000 -0.00002 -0.00001 3.13178 D122 0.00074 0.00000 0.00000 0.00000 0.00001 0.00075 D123 -0.00872 0.00000 0.00000 0.00002 0.00002 -0.00871 D124 -3.13978 0.00000 0.00000 0.00003 0.00004 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000684 0.000006 NO RMS Displacement 0.000149 0.000004 NO Predicted change in Energy=-1.516361D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.926999 6.676520 2 9 0 -2.008298 10.811957 2.835840 3 9 0 2.410510 9.471397 -0.001387 4 8 0 1.072972 8.393541 4.469695 5 7 0 1.117642 11.168588 5.085045 6 7 0 2.150518 10.905303 5.917307 7 7 0 2.702252 12.547765 4.464208 8 7 0 -0.511143 7.358132 6.485948 9 7 0 3.789433 4.282647 11.979563 10 6 0 3.071637 11.756880 5.506385 11 6 0 1.466840 12.143078 4.227438 12 6 0 -0.104947 10.395875 5.144830 13 6 0 -0.064655 9.168934 4.192712 14 6 0 -1.365129 8.318938 4.371603 15 6 0 -1.373270 7.103713 3.433000 16 6 0 -1.499097 7.858829 5.799814 17 6 0 -2.209140 7.235472 8.040091 18 6 0 -0.890727 7.007232 7.765072 19 6 0 2.997774 4.745137 11.269224 20 6 0 0.109936 6.429524 8.681396 21 6 0 -0.108304 6.399179 10.064176 22 6 0 0.832801 5.844489 10.916536 23 6 0 2.017624 5.317094 10.390117 24 6 0 2.251599 5.349865 9.011087 25 6 0 1.300999 5.903310 8.167624 26 6 0 0.061647 9.652650 2.750693 27 6 0 1.187130 9.326366 1.996150 28 6 0 1.311984 9.801014 0.700674 29 6 0 0.351208 10.601474 0.105437 30 6 0 -0.777273 10.933213 0.846828 31 6 0 -0.900487 10.457898 2.141117 32 1 0 4.041963 11.813850 5.979035 33 1 0 0.799064 12.522107 3.467265 34 1 0 0.906357 7.948028 5.319842 35 1 0 -2.219991 8.956245 4.135371 36 1 0 -2.757602 7.021761 8.945312 37 1 0 -1.011574 6.826346 10.485578 38 1 0 0.658141 5.826389 11.986084 39 1 0 3.170528 4.941544 8.606280 40 1 0 1.476025 5.925063 7.098511 41 1 0 1.960834 8.706693 2.428962 42 1 0 0.483490 10.955381 -0.909691 43 1 0 -1.560909 11.556396 0.432946 44 1 0 -0.945841 11.045325 4.899808 45 1 0 -0.211025 10.061066 6.177028 46 1 0 -0.493594 6.482451 3.613851 47 1 0 -2.269432 6.501721 3.599604 48 1 0 -1.364967 7.426146 2.389428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903385 0.000000 3 F 8.727891 5.419671 0.000000 4 O 4.649600 4.244107 4.789714 0.000000 5 N 5.471469 3.867507 5.515773 2.842804 0.000000 6 N 5.991754 5.176863 6.095459 3.092836 1.352337 7 N 7.660299 5.277679 5.430533 4.462304 2.190561 8 N 2.553210 5.243441 7.422093 2.765279 4.374363 9 N 9.348966 12.643309 13.128889 8.982022 10.103912 10 C 7.267422 5.816394 5.999673 4.047399 2.083678 11 C 6.607746 3.973036 5.090320 3.777942 1.344269 12 C 4.096523 3.021143 5.802219 2.419224 1.447544 13 C 4.035608 2.884159 4.879385 1.404332 2.488513 14 C 2.848823 2.997895 5.891235 2.441214 3.846252 15 C 3.717703 3.809322 5.631867 2.953387 5.045503 16 C 1.733381 4.214901 7.179090 2.944600 4.279336 17 C 1.718070 6.317896 9.539701 4.986091 5.938786 18 C 2.539668 6.326312 8.791369 4.078906 5.341626 19 C 8.191762 11.532087 12.235566 7.952943 9.112612 20 C 3.986145 7.606784 9.483478 4.745864 6.033900 21 C 4.704376 8.679368 10.821206 6.055667 7.002996 22 C 6.078678 9.901780 11.612264 6.936649 7.901485 23 C 6.760727 10.171955 11.198033 6.738567 7.949449 24 C 6.292554 9.279808 9.911456 5.592616 7.110358 25 C 4.975540 7.967069 8.983040 4.464071 6.104021 26 C 5.264983 2.374009 3.622700 2.358623 2.976977 27 C 6.429344 3.622544 2.346880 2.646058 3.597205 28 C 7.599633 4.074950 1.344729 4.030339 4.596818 29 C 7.843136 3.614785 2.351428 4.943952 5.070062 30 C 6.923257 2.342285 3.608094 4.795676 4.648504 31 C 5.599410 1.354712 4.065244 3.684886 3.639318 32 H 8.067400 6.891236 6.626777 4.774048 3.125258 33 H 6.767058 3.347327 4.892355 4.257341 2.133241 34 H 4.128555 4.782005 5.735731 0.974162 3.236013 35 H 2.848530 2.275360 6.230545 3.357382 4.115353 36 H 2.454022 7.228602 10.618546 6.048654 6.864062 37 H 4.432368 8.683148 11.343870 6.556850 7.249441 38 H 6.777455 10.756057 12.651338 7.953518 8.739255 39 H 7.115079 9.725223 9.756491 5.781640 7.442413 40 H 4.914959 7.361563 7.991139 3.628568 5.628236 41 H 6.571820 4.511286 2.587195 2.247433 3.718424 42 H 8.877317 4.500954 2.596273 5.987346 6.031953 43 H 7.362421 2.555044 4.506444 5.765096 5.382105 44 H 4.131704 2.333075 6.145247 3.360441 2.075444 45 H 3.541522 3.867502 6.737430 2.710032 2.045578 46 H 4.208684 4.652338 5.517025 2.615121 5.169174 47 H 3.467302 4.385164 6.609687 3.937982 5.954699 48 H 4.613033 3.475180 4.914598 3.347673 5.237897 6 7 8 9 10 6 N 0.000000 7 N 2.261324 0.000000 8 N 4.471042 6.430057 0.000000 9 N 9.126695 11.223845 7.624524 0.000000 10 C 1.320038 1.359440 5.757156 9.913699 0.000000 11 C 2.203443 1.321391 5.648805 11.281678 2.088116 12 C 2.437901 3.601978 3.345367 9.962496 3.474730 13 C 3.300939 4.375612 2.955890 9.968192 4.273117 14 C 4.630147 5.868146 2.474449 10.037043 5.726436 15 C 5.748126 6.878297 3.182528 10.375725 6.760776 16 C 4.755471 6.435938 1.302893 8.885209 6.014359 17 C 6.081159 8.070264 2.305125 7.760251 7.399284 18 C 5.278102 7.382594 1.379628 6.862157 6.584919 19 C 8.204176 10.357441 6.482282 1.159828 9.076360 20 C 5.642408 7.870047 2.463340 5.387549 6.872634 21 C 6.527170 8.778609 3.726337 4.831228 7.719485 22 C 7.234674 9.490063 4.871079 3.508710 8.320967 23 C 7.159034 9.373778 5.079668 2.595328 8.150621 24 C 6.359605 8.525664 4.247611 3.509379 7.348826 25 C 5.550275 7.734829 2.868519 4.832156 6.669456 26 C 3.994993 4.276753 4.420976 11.309525 4.591477 27 C 4.335508 4.331780 5.188098 11.483886 4.666960 28 C 5.397764 4.862271 6.539179 12.798574 5.478746 29 C 6.091606 5.321122 7.209288 13.883222 6.156780 30 C 5.855126 5.272505 6.682194 13.748551 6.099509 31 C 4.875286 4.769069 5.351420 12.526935 5.365645 32 H 2.099246 2.151315 6.390710 9.632712 1.080822 33 H 3.231592 2.148645 6.123376 12.218438 3.147724 34 H 3.263492 5.011480 1.927975 8.130131 4.385270 35 H 5.106415 6.102100 3.316525 10.931013 6.142033 36 H 6.952722 8.968110 3.347864 7.718361 8.260000 37 H 6.892447 9.098573 4.065744 5.634897 8.110188 38 H 8.053112 10.292420 5.827947 3.491156 9.109456 39 H 6.620983 8.673559 4.887781 3.492310 7.487852 40 H 5.162652 7.232106 2.525422 5.645711 6.252274 41 H 4.127762 4.409734 4.938463 10.683162 4.473037 42 H 7.027759 6.028049 8.284019 14.885816 6.964692 43 H 6.654084 5.950498 7.440851 14.658034 6.873170 44 H 3.262262 3.969339 4.037351 10.875641 4.124849 45 H 2.521324 4.195784 2.737034 9.113901 3.755186 46 H 5.644365 6.908297 3.002676 9.652388 6.641698 47 H 6.655767 7.875267 3.486545 10.576287 7.731722 48 H 6.075286 6.861338 4.185107 11.332261 6.939318 11 12 13 14 15 11 C 0.000000 12 C 2.522864 0.000000 13 C 3.345477 1.553556 0.000000 14 C 4.760764 2.549433 1.563882 0.000000 15 C 5.838883 3.921395 2.560229 1.535517 0.000000 16 C 5.442788 2.968040 2.521264 1.506465 2.487537 17 C 7.220370 4.774757 4.810345 3.917150 4.684157 18 C 6.667075 4.354999 4.256419 3.668960 4.359932 19 C 10.327635 8.891902 8.889627 8.909779 9.277678 20 C 7.370457 5.318404 5.261477 4.931534 5.495461 21 C 8.339123 6.338261 6.492113 6.137628 6.787415 22 C 9.209683 7.409931 7.554282 7.334164 7.902892 23 C 9.212819 7.603444 7.588174 7.528386 7.943025 24 C 8.345471 6.779636 6.570164 6.589456 6.879732 25 C 7.381550 5.594382 5.322522 5.230037 5.568604 26 C 3.218319 2.512375 1.526221 2.538075 3.003599 27 C 3.604268 3.567563 2.533108 3.629286 3.682441 28 C 4.236427 4.702349 3.806441 4.779038 4.685257 29 C 4.540052 5.064172 4.350969 5.133805 5.126483 30 C 4.234187 4.383330 3.849084 4.427646 4.659246 31 C 3.577262 3.107897 2.563023 3.125078 3.625334 32 H 3.131732 4.461325 5.201043 6.635880 7.615277 33 H 1.080486 2.855228 3.537803 4.813334 5.837740 34 H 4.371034 2.654303 1.924552 2.489254 3.077294 35 H 4.874126 2.750446 2.166564 1.092133 2.154561 36 H 8.144454 5.732790 5.869371 4.953833 5.684072 37 H 8.577558 6.487457 6.781190 6.303454 7.067292 38 H 10.037487 8.262280 8.510681 8.263580 8.883324 39 H 8.598773 7.242934 6.914970 7.064805 7.216918 40 H 6.848858 5.128792 4.619531 4.608561 4.789955 41 H 3.909896 3.807457 2.725268 3.871206 3.833260 42 H 5.363552 6.108726 5.433818 6.185490 6.094413 43 H 4.889748 5.066408 4.698361 5.102204 5.372329 44 H 2.734625 1.090378 2.190278 2.808556 4.227354 45 H 3.309215 1.090313 2.180558 2.761617 4.198385 46 H 6.021834 4.220169 2.781413 2.169434 1.092018 47 H 6.795499 4.715629 3.510960 2.171641 1.092363 48 H 5.800591 4.242544 2.824882 2.173958 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431374 0.000000 18 C 2.226561 1.365995 0.000000 19 C 7.735075 6.613700 5.702333 0.000000 20 C 3.596584 2.537507 1.474694 4.227721 0.000000 21 C 4.716956 3.034768 2.503556 3.719639 1.400225 22 C 5.972953 4.411596 3.775479 2.453583 2.420878 23 C 6.316536 5.202723 4.266841 1.435500 2.792221 24 C 5.538492 4.939285 3.764788 2.453907 2.420966 25 C 4.155854 3.756594 2.486837 3.720260 1.399819 26 C 3.866633 6.243152 5.748848 10.260112 6.750119 27 C 4.882350 7.241251 6.555634 10.500286 7.365091 28 C 6.138037 8.535067 7.909670 11.836302 8.746645 29 C 6.585716 8.991334 8.551666 12.881426 9.539940 30 C 5.874091 8.213804 7.955395 12.695260 9.080244 31 C 4.527644 6.847956 6.598187 11.452267 7.747516 32 H 6.810115 8.017842 7.115121 8.890621 7.194065 33 H 5.698113 7.609766 7.193079 11.233261 8.048704 34 H 2.454494 4.196881 3.177067 7.073025 3.773617 35 H 2.119996 4.267086 4.329010 9.790320 5.699055 36 H 3.489796 1.079772 2.208710 6.611198 2.939927 37 H 4.822871 2.753535 2.729190 4.584802 2.161094 38 H 6.859623 5.077172 4.648691 2.675234 3.403713 39 H 6.179984 5.875670 4.633410 2.675760 3.403960 40 H 3.778547 4.022958 2.686431 4.593777 2.150861 41 H 4.904349 7.144084 6.284396 9.742659 6.906827 42 H 7.650931 10.059154 9.629531 13.900170 10.611875 43 H 6.517599 8.772642 8.654717 13.586750 9.854617 44 H 3.357061 5.096301 4.951664 9.788460 6.059761 45 H 2.579005 3.930324 3.508529 8.030315 4.423005 46 H 2.771982 4.806427 4.203064 8.591428 5.103632 47 H 2.697421 4.501106 4.416729 9.468480 5.611703 48 H 3.440340 5.716554 5.412758 10.250469 6.538919 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407637 1.399667 0.000000 24 C 2.789121 2.426597 1.399122 0.000000 25 C 2.414318 2.789119 2.407628 1.386134 0.000000 26 C 8.006309 9.043106 8.999093 7.905844 6.703483 27 C 8.679840 9.582396 9.339308 8.133572 7.058143 28 C 10.063045 10.965745 10.699943 9.474100 8.423038 29 C 10.818822 11.821197 11.682305 10.511968 9.379431 30 C 10.293906 11.396775 11.420447 10.344224 9.122128 31 C 8.937316 10.064582 10.148361 9.122726 7.868266 32 H 7.951840 8.385161 8.109466 7.360832 6.872940 33 H 9.046148 10.004167 10.065931 9.180679 8.133498 34 H 5.092855 5.979404 5.819313 4.710139 3.527957 35 H 6.793272 8.061437 8.385860 7.534832 6.162537 36 H 2.942490 4.261771 5.272204 5.281255 4.281118 37 H 1.084411 2.133422 3.385704 3.873295 3.401897 38 H 2.146918 1.083867 2.157473 3.408341 3.872960 39 H 3.873099 3.408454 2.156919 1.083986 2.147685 40 H 3.395593 3.872666 3.390814 2.142501 1.083563 41 H 8.240294 9.027933 8.652895 7.394403 6.420793 42 H 11.896847 12.888091 12.721222 11.531255 10.420624 43 H 11.021232 12.176264 12.283324 11.253477 9.998658 44 H 6.997060 8.149435 8.469844 7.717804 6.493631 45 H 5.341337 6.428999 6.724750 6.024269 4.851353 46 H 6.462358 7.449532 7.319975 6.160274 4.928774 47 H 6.817014 7.974541 8.117466 7.144972 5.828626 48 H 7.844465 8.946698 8.938739 7.825399 6.543238 26 27 28 29 30 26 C 0.000000 27 C 1.393739 0.000000 28 C 2.405813 1.385330 0.000000 29 C 2.825154 2.428880 1.384967 0.000000 30 C 2.443017 2.785997 2.380805 1.390389 0.000000 31 C 1.394887 2.378975 2.720551 2.394023 1.384301 32 H 5.562005 5.495546 6.274185 7.042065 7.095077 33 H 3.048121 3.539426 3.914264 3.897601 3.446174 34 H 3.196842 3.609097 4.993477 5.876988 5.635051 35 H 2.758294 4.040016 4.998563 5.055513 4.099311 36 H 7.296783 8.316427 9.605198 10.031073 9.209050 37 H 8.304712 9.118925 10.487704 11.129066 10.479827 38 H 10.014416 10.598512 11.982723 12.808022 12.337873 39 H 8.133115 8.176451 9.463998 10.594702 10.568554 40 H 5.899058 6.138926 7.482128 8.487469 8.321206 41 H 2.145986 1.081637 2.146049 3.402919 3.867528 42 H 3.908129 3.404807 2.147612 1.083159 2.162261 43 H 3.410116 3.868896 3.377360 2.162251 1.083393 44 H 2.751958 3.991944 4.927354 4.986515 4.058033 45 H 3.461347 4.469269 5.690136 6.121468 5.430683 46 H 3.332190 3.678266 4.770700 5.476222 5.248445 47 H 4.010353 4.743153 5.667069 5.990403 5.426089 48 H 2.668906 3.206041 3.957013 4.271367 3.876147 31 32 33 34 35 31 C 0.000000 32 H 6.402814 0.000000 33 H 2.984644 4.162572 0.000000 34 H 4.434910 5.021070 4.936168 0.000000 35 H 2.823668 7.125804 4.719792 3.491923 0.000000 36 H 7.845571 8.831591 8.538892 5.237040 5.212177 37 H 9.101129 8.409660 9.218288 5.623296 6.806018 38 H 10.991068 9.131516 10.836179 7.000125 8.928233 39 H 9.423463 7.408806 9.460351 4.996608 8.072456 40 H 7.125319 6.520359 7.560768 2.753284 5.623949 41 H 3.367006 5.156408 4.121306 3.169335 4.522544 42 H 3.386785 7.800913 4.659609 6.930373 6.062838 43 H 2.135581 7.887811 3.963479 6.556637 4.571994 44 H 2.820905 5.160771 2.697732 3.633224 2.563606 45 H 4.113565 4.604277 3.797344 2.539338 3.070007 46 H 4.258954 7.388449 6.178179 2.649185 3.061386 47 H 4.433118 8.585693 6.758567 3.890586 2.512803 48 H 3.077161 7.834036 5.640353 3.744143 2.473981 36 37 38 39 40 36 H 0.000000 37 H 2.336498 0.000000 38 H 4.726787 2.457515 0.000000 39 H 6.291658 4.957239 4.303268 0.000000 40 H 4.747317 4.297986 4.956515 2.472249 0.000000 41 H 8.219820 8.790903 10.066367 7.334778 5.456848 42 H 11.095004 12.212138 13.879412 11.573250 9.508971 43 H 9.718815 11.123424 13.085571 11.530228 9.239299 44 H 5.986455 7.000353 8.945690 8.242486 6.075921 45 H 4.835889 5.446825 7.241068 6.598914 4.560898 46 H 5.817307 6.899797 8.476508 6.381577 4.041403 47 H 5.393083 7.007441 8.908412 7.556065 5.157842 48 H 6.714356 8.126026 9.937203 8.086607 5.700874 41 42 43 44 45 41 H 0.000000 42 H 4.287860 0.000000 43 H 4.950511 2.518623 0.000000 44 H 4.474711 5.983423 4.537881 0.000000 45 H 4.538645 7.176611 6.087092 1.772008 0.000000 46 H 3.517873 6.436166 6.082947 4.762145 4.410919 47 H 4.911970 6.909950 6.006619 4.907826 4.852740 48 H 3.564031 5.172666 4.574405 4.424492 4.756081 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774561 1.771199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319548 0.0729758 0.0655420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771749872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347196961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000134 -0.000021 -0.000030 Rot= 1.000000 -0.000001 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1283 226. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1283 226. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680110 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 0.000003590 0.000004526 0.000003370 2 9 0.000000511 -0.000000110 0.000003721 3 9 0.000002400 -0.000000255 -0.000001708 4 8 0.000000308 0.000006867 -0.000009907 5 7 0.000011002 -0.000003297 0.000000787 6 7 0.000002436 0.000000611 -0.000002480 7 7 0.000002549 -0.000004342 -0.000000777 8 7 0.000009054 0.000008219 -0.000006028 9 7 0.000001723 -0.000001953 0.000003360 10 6 0.000004026 -0.000000882 0.000011145 11 6 -0.000014417 -0.000003860 -0.000010376 12 6 0.000008424 0.000008824 -0.000005171 13 6 -0.000006711 -0.000011810 -0.000004443 14 6 0.000005654 -0.000000948 0.000005833 15 6 -0.000003337 0.000003145 -0.000005181 16 6 -0.000002255 -0.000000862 0.000006671 17 6 0.000004342 -0.000000557 -0.000003569 18 6 -0.000012123 -0.000002825 0.000009964 19 6 -0.000009624 0.000001838 -0.000019114 20 6 -0.000002697 0.000002895 0.000000467 21 6 -0.000006479 -0.000005618 -0.000001822 22 6 0.000010544 -0.000001735 -0.000006280 23 6 0.000006723 -0.000006130 0.000004714 24 6 -0.000003558 -0.000002987 0.000008103 25 6 0.000008274 0.000000850 0.000004729 26 6 -0.000001857 0.000013345 -0.000006839 27 6 -0.000002137 -0.000000224 -0.000000564 28 6 -0.000008502 -0.000004023 0.000003881 29 6 0.000006566 0.000001536 -0.000000193 30 6 -0.000001236 -0.000000326 0.000008477 31 6 0.000004013 -0.000001345 0.000003600 32 1 0.000001455 -0.000004094 -0.000003490 33 1 0.000004406 0.000002721 0.000003247 34 1 -0.000002875 -0.000004441 0.000006993 35 1 0.000000935 0.000006074 -0.000002434 36 1 -0.000001019 0.000001910 0.000000735 37 1 0.000001333 0.000001509 -0.000001522 38 1 0.000000378 -0.000000656 -0.000000993 39 1 -0.000004984 -0.000001914 -0.000001740 40 1 -0.000001851 -0.000002192 -0.000005140 41 1 -0.000002255 0.000000730 -0.000001834 42 1 -0.000000603 0.000000309 -0.000001688 43 1 -0.000000136 -0.000000129 0.000001631 44 1 -0.000007058 0.000003098 -0.000001886 45 1 -0.000001279 -0.000008211 0.000007065 46 1 -0.000001155 0.000001991 0.000003755 47 1 -0.000001631 0.000002517 0.000001502 48 1 -0.000000869 0.000002212 0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019114 RMS 0.000005186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014914 RMS 0.000003189 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= 7.38D-09 DEPred=-1.52D-10 R=-4.87D+01 Trust test=-4.87D+01 RLast= 7.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00127 0.00265 0.00298 0.00461 0.00530 Eigenvalues --- 0.00622 0.00852 0.01005 0.01268 0.01441 Eigenvalues --- 0.01647 0.01805 0.01892 0.01953 0.02047 Eigenvalues --- 0.02090 0.02128 0.02163 0.02174 0.02182 Eigenvalues --- 0.02205 0.02223 0.02225 0.02238 0.02321 Eigenvalues --- 0.02361 0.02449 0.02492 0.02596 0.02734 Eigenvalues --- 0.02830 0.03395 0.03579 0.04531 0.04716 Eigenvalues --- 0.05031 0.05116 0.05269 0.05484 0.05594 Eigenvalues --- 0.05730 0.05868 0.06484 0.06872 0.07137 Eigenvalues --- 0.08020 0.08327 0.08466 0.09102 0.12126 Eigenvalues --- 0.13100 0.13755 0.14169 0.14815 0.15080 Eigenvalues --- 0.15509 0.15614 0.15658 0.15812 0.15879 Eigenvalues --- 0.15897 0.15989 0.16029 0.16379 0.18236 Eigenvalues --- 0.18697 0.18971 0.19476 0.20360 0.20970 Eigenvalues --- 0.21619 0.21812 0.21942 0.22221 0.22690 Eigenvalues --- 0.23032 0.23378 0.23887 0.24250 0.24759 Eigenvalues --- 0.25139 0.25528 0.26251 0.26948 0.27883 Eigenvalues --- 0.28692 0.29384 0.30388 0.30863 0.31914 Eigenvalues --- 0.32123 0.32581 0.34191 0.34455 0.34589 Eigenvalues --- 0.34708 0.34781 0.35012 0.35176 0.35319 Eigenvalues --- 0.35489 0.35512 0.35560 0.35610 0.35683 Eigenvalues --- 0.35901 0.36178 0.36550 0.36694 0.37206 Eigenvalues --- 0.37927 0.39001 0.39900 0.40145 0.41183 Eigenvalues --- 0.42726 0.43156 0.43727 0.44747 0.45130 Eigenvalues --- 0.45865 0.46573 0.46725 0.47279 0.47589 Eigenvalues --- 0.48443 0.49418 0.49432 0.50505 0.50778 Eigenvalues --- 0.51875 0.53073 0.53776 0.54484 0.59999 Eigenvalues --- 0.63950 0.67430 1.27879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 127 126 125 124 123 RFO step: Lambda=-5.30465646D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00951 0.45105 0.41445 0.05110 0.07389 Iteration 1 RMS(Cart)= 0.00015681 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 3.27562 0.00000 -0.00002 0.00000 -0.00002 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00001 0.00000 0.00001 2.54118 R5 2.65380 0.00000 -0.00001 0.00000 -0.00001 2.65380 R6 1.84090 0.00001 0.00002 0.00000 0.00002 1.84092 R7 2.55555 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73546 0.00000 -0.00002 0.00000 -0.00002 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49707 0.00000 0.00001 0.00000 0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60712 0.00001 0.00002 0.00000 0.00002 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04246 0.00000 -0.00001 0.00000 -0.00001 2.04245 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93580 0.00000 0.00001 0.00000 0.00001 2.93580 R19 2.06052 0.00001 0.00002 0.00000 0.00002 2.06054 R20 2.06039 0.00001 0.00002 0.00000 0.00002 2.06042 R21 2.95531 -0.00001 -0.00004 0.00000 -0.00004 2.95527 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06383 0.00000 0.00001 0.00000 0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 -0.00001 0.00000 -0.00001 2.78676 R32 2.71270 -0.00001 -0.00004 0.00000 -0.00004 2.71266 R33 2.64604 -0.00001 -0.00001 0.00000 -0.00001 2.64603 R34 2.64528 0.00000 0.00001 0.00000 0.00001 2.64529 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64499 0.00000 -0.00001 0.00000 -0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64396 -0.00001 -0.00002 0.00000 -0.00002 2.64394 R40 2.61941 0.00000 -0.00001 0.00000 -0.00001 2.61940 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63378 0.00000 -0.00001 0.00000 -0.00001 2.63378 R44 2.63595 -0.00001 -0.00003 0.00000 -0.00003 2.63593 R45 2.61789 -0.00001 -0.00001 0.00000 -0.00001 2.61788 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61721 0.00000 -0.00001 0.00000 -0.00001 2.61720 R48 2.62745 0.00001 0.00001 0.00000 0.00001 2.62747 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 -0.00001 0.00000 -0.00001 2.61594 R51 2.04732 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86094 0.00000 -0.00001 0.00000 0.00000 1.86093 A3 1.91278 0.00001 0.00002 0.00000 0.00002 1.91280 A4 2.11266 0.00000 0.00001 0.00000 0.00001 2.11267 A5 2.25586 -0.00001 -0.00003 0.00000 -0.00003 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78568 0.00000 0.00001 0.00000 0.00001 1.78569 A8 1.95776 0.00000 -0.00001 0.00000 -0.00001 1.95774 A9 2.00904 0.00000 -0.00001 0.00000 -0.00001 2.00903 A10 2.12273 0.00000 0.00001 0.00000 0.00001 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92897 -0.00001 -0.00002 0.00000 -0.00002 1.92895 A13 2.14432 0.00001 0.00004 0.00000 0.00004 2.14436 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90088 0.00000 0.00003 0.00000 0.00003 1.90091 A17 1.86000 0.00000 0.00003 0.00000 0.00003 1.86004 A18 1.93123 0.00000 -0.00001 0.00000 -0.00001 1.93122 A19 1.91793 0.00000 -0.00006 0.00000 -0.00006 1.91787 A20 1.89717 0.00000 0.00001 0.00000 0.00001 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92941 0.00000 0.00002 0.00000 0.00002 1.92944 A23 1.86953 0.00000 -0.00001 0.00000 -0.00001 1.86952 A24 1.91514 -0.00001 -0.00005 0.00000 -0.00005 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92746 0.00001 0.00003 0.00000 0.00003 1.92750 A27 1.94403 0.00000 -0.00001 0.00000 -0.00001 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88494 0.00000 -0.00004 0.00000 -0.00004 1.88490 A30 1.91487 0.00000 -0.00001 0.00000 0.00000 1.91486 A31 1.90229 0.00000 0.00001 0.00000 0.00001 1.90230 A32 1.88987 0.00000 0.00004 0.00000 0.00004 1.88991 A33 1.92276 -0.00001 -0.00004 0.00000 -0.00004 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89657 0.00000 0.00001 0.00000 0.00001 1.89658 A38 1.89086 0.00000 0.00002 0.00000 0.00002 1.89089 A39 1.98473 0.00000 0.00001 0.00000 0.00001 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0.00000 -0.00008 0.00728 D86 3.13926 0.00000 -0.00007 0.00000 -0.00007 3.13918 D87 -3.11595 0.00000 0.00001 0.00000 0.00001 -3.11594 D88 0.01595 0.00000 0.00002 0.00000 0.00002 0.01597 D89 3.13813 0.00000 -0.00004 0.00000 -0.00004 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00622 0.00000 -0.00006 0.00000 -0.00006 0.00616 D92 -3.13143 0.00000 -0.00001 0.00000 -0.00001 -3.13144 D93 3.14137 0.00000 0.00011 0.00000 0.00011 3.14149 D94 0.00291 0.00000 0.00010 0.00000 0.00010 0.00301 D95 -0.00416 0.00000 0.00007 0.00000 0.00007 -0.00410 D96 3.14055 0.00000 0.00006 0.00000 0.00005 3.14061 D97 0.00004 0.00000 -0.00006 0.00000 -0.00006 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13850 0.00000 -0.00005 0.00000 -0.00004 3.13846 D100 0.00330 0.00000 0.00001 0.00000 0.00001 0.00331 D101 -3.10951 0.00000 -0.00004 0.00000 -0.00004 -3.10955 D102 0.02709 0.00000 -0.00005 0.00000 -0.00004 0.02705 D103 0.00169 0.00000 0.00002 0.00000 0.00002 0.00171 D104 3.13829 0.00000 0.00001 0.00000 0.00001 3.13831 D105 -0.02233 0.00000 0.00002 0.00000 0.00002 -0.02230 D106 3.10852 0.00000 0.00004 0.00000 0.00004 3.10857 D107 -3.13276 0.00000 -0.00004 0.00000 -0.00004 -3.13280 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00193 D109 3.13928 0.00000 -0.00003 0.00000 -0.00003 3.13925 D110 -0.00038 0.00000 0.00001 0.00000 0.00001 -0.00037 D111 0.00271 0.00000 -0.00003 0.00000 -0.00003 0.00268 D112 -3.13695 0.00000 0.00001 0.00000 0.00001 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00001 -3.14047 D114 0.00048 0.00000 0.00005 0.00000 0.00006 0.00053 D115 -0.00082 0.00000 -0.00003 0.00000 -0.00003 -0.00085 D116 3.14013 0.00000 0.00002 0.00000 0.00002 3.14014 D117 0.00064 0.00000 0.00003 0.00000 0.00003 0.00067 D118 3.14111 0.00000 0.00006 0.00000 0.00006 3.14117 D119 -3.14030 0.00000 -0.00002 0.00000 -0.00002 -3.14032 D120 0.00016 0.00000 0.00001 0.00000 0.00001 0.00018 D121 3.13178 0.00000 0.00001 0.00000 0.00001 3.13180 D122 0.00075 0.00000 0.00000 0.00000 -0.00001 0.00074 D123 -0.00871 0.00000 -0.00002 0.00000 -0.00002 -0.00872 D124 -3.13974 0.00000 -0.00003 0.00000 -0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000698 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-7.656664D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.927274 6.676627 2 9 0 -2.008225 10.811953 2.835784 3 9 0 2.410651 9.471196 -0.001263 4 8 0 1.072974 8.393589 4.469790 5 7 0 1.117553 11.168671 5.085045 6 7 0 2.150446 10.905461 5.917305 7 7 0 2.702070 12.547915 4.464165 8 7 0 -0.511186 7.358219 6.486007 9 7 0 3.789596 4.282721 11.979346 10 6 0 3.071512 11.757084 5.506366 11 6 0 1.466671 12.143163 4.227410 12 6 0 -0.104998 10.395917 5.144845 13 6 0 -0.064653 9.168955 4.192749 14 6 0 -1.365124 8.318999 4.371658 15 6 0 -1.373245 7.103716 3.433135 16 6 0 -1.499124 7.858974 5.799895 17 6 0 -2.209182 7.235628 8.040164 18 6 0 -0.890796 7.007290 7.765129 19 6 0 2.997889 4.745086 11.268977 20 6 0 0.109871 6.429482 8.681379 21 6 0 -0.108314 6.399041 10.064161 22 6 0 0.832871 5.844355 10.916443 23 6 0 2.017660 5.316976 10.389948 24 6 0 2.251529 5.349762 9.010912 25 6 0 1.300907 5.903270 8.167525 26 6 0 0.061708 9.652645 2.750729 27 6 0 1.187196 9.326285 1.996234 28 6 0 1.312097 9.800859 0.700742 29 6 0 0.351368 10.601326 0.105446 30 6 0 -0.777134 10.933112 0.846796 31 6 0 -0.900394 10.457869 2.141102 32 1 0 4.041856 11.814085 5.978968 33 1 0 0.798867 12.522196 3.467271 34 1 0 0.906312 7.948053 5.319926 35 1 0 -2.219947 8.956328 4.135336 36 1 0 -2.757663 7.021953 8.945382 37 1 0 -1.011557 6.826204 10.485622 38 1 0 0.658277 5.826243 11.986002 39 1 0 3.170404 4.941415 8.606020 40 1 0 1.475859 5.925036 7.098395 41 1 0 1.960870 8.706613 2.429093 42 1 0 0.483676 10.955166 -0.909704 43 1 0 -1.560764 11.556257 0.432851 44 1 0 -0.945947 11.045311 4.899813 45 1 0 -0.211069 10.061059 6.177041 46 1 0 -0.493669 6.482377 3.614221 47 1 0 -2.269503 6.501839 3.599626 48 1 0 -1.364699 7.426079 2.389545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903363 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649582 4.244084 4.789669 0.000000 5 N 5.471317 3.867417 5.515800 2.842816 0.000000 6 N 5.991643 5.176780 6.095430 3.092854 1.352332 7 N 7.660129 5.277506 5.430577 4.462332 2.190548 8 N 2.553210 5.243428 7.422027 2.765265 4.374361 9 N 9.348975 12.643193 13.128471 8.981799 10.103836 10 C 7.267296 5.816271 5.999667 4.047436 2.083674 11 C 6.607558 3.972863 5.090401 3.777968 1.344267 12 C 4.096379 3.021113 5.802243 2.419222 1.447535 13 C 4.035571 2.884141 4.879366 1.404329 2.488508 14 C 2.848836 2.997884 5.891220 2.441212 3.846198 15 C 3.717748 3.809337 5.631866 2.953373 5.045467 16 C 1.733372 4.214882 7.179070 2.944603 4.279265 17 C 1.718069 6.317916 9.539663 4.986080 5.938748 18 C 2.539663 6.326338 8.791315 4.078906 5.341667 19 C 8.191770 11.531990 12.235165 7.952724 9.112580 20 C 3.986147 7.606798 9.483348 4.745816 6.033984 21 C 4.704413 8.679452 10.821094 6.055630 7.003122 22 C 6.078719 9.901813 11.612048 6.936540 7.901556 23 C 6.760750 10.171918 11.197734 6.738416 7.949498 24 C 6.292543 9.279722 9.911146 5.592465 7.110417 25 C 4.975523 7.966994 8.982802 4.463955 6.104077 26 C 5.264977 2.373995 3.622695 2.358612 2.976940 27 C 6.429324 3.622536 2.346878 2.646024 3.597219 28 C 7.599619 4.074954 1.344734 4.030299 4.596832 29 C 7.843141 3.614801 2.351431 4.943917 5.070042 30 C 6.923254 2.342293 3.608099 4.795640 4.648449 31 C 5.599404 1.354713 4.065252 3.684863 3.639251 32 H 8.067299 6.891107 6.626698 4.774062 3.125253 33 H 6.766867 3.347158 4.892564 4.257413 2.133256 34 H 4.128514 4.781988 5.735683 0.974172 3.236073 35 H 2.848598 2.275304 6.230488 3.357360 4.115254 36 H 2.454012 7.228620 10.618508 6.048644 6.864020 37 H 4.432423 8.683293 11.343820 6.556845 7.249577 38 H 6.777507 10.756116 12.651127 7.953407 8.739318 39 H 7.115038 9.725072 9.756098 5.781446 7.442457 40 H 4.914908 7.361430 7.990884 3.628449 5.628292 41 H 6.571787 4.511271 2.587184 2.247395 3.718467 42 H 8.877324 4.500973 2.596279 5.987312 6.031949 43 H 7.362416 2.555053 4.506449 5.765060 5.382055 44 H 4.131475 2.333047 6.145335 3.360446 2.075467 45 H 3.541328 3.867508 6.737418 2.709969 2.045605 46 H 4.208566 4.652426 5.517231 2.615168 5.169208 47 H 3.467427 4.385066 6.609639 3.938027 5.954657 48 H 4.613154 3.475255 4.914441 3.347498 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471089 6.430071 0.000000 9 N 9.126656 11.223818 7.624446 0.000000 10 C 1.320036 1.359443 5.757208 9.913689 0.000000 11 C 2.203451 1.321396 5.648794 11.281624 2.088133 12 C 2.437900 3.601951 3.345342 9.962401 3.474721 13 C 3.300941 4.375591 2.955874 9.968030 4.273118 14 C 4.630123 5.868079 2.474426 10.036911 5.726406 15 C 5.748109 6.878263 3.182443 10.375483 6.760768 16 C 4.755442 6.435866 1.302892 8.885143 6.014328 17 C 6.081164 8.070227 2.305129 7.760293 7.399285 18 C 5.278195 7.382653 1.379640 6.862141 6.585016 19 C 8.204193 10.357466 6.482196 1.159830 9.076410 20 C 5.642556 7.870173 2.463315 5.387535 6.872799 21 C 6.527345 8.778774 3.726326 4.831195 7.719677 22 C 7.234789 9.490180 4.871040 3.508659 8.321106 23 C 7.159143 9.373889 5.079614 2.595309 8.150765 24 C 6.359749 8.525801 4.247544 3.509392 7.349012 25 C 5.550417 7.734950 2.868459 4.832156 6.669629 26 C 3.994943 4.276676 4.420962 11.309315 4.591418 27 C 4.335486 4.331792 5.188049 11.483577 4.666954 28 C 5.397731 4.862272 6.539124 12.798232 5.478721 29 C 6.091541 5.321037 7.209252 13.882928 6.156695 30 C 5.855044 5.272362 6.682163 13.748323 6.099393 31 C 4.875209 4.768926 5.351403 12.526751 5.365538 32 H 2.099246 2.151316 6.390777 9.632737 1.080819 33 H 3.231603 2.148637 6.123371 12.218381 3.147733 34 H 3.263585 5.011567 1.927939 8.129936 4.385381 35 H 5.106355 6.101957 3.316546 10.930952 6.141946 36 H 6.952727 8.968068 3.347873 7.718479 8.259999 37 H 6.892614 9.098734 4.065751 5.634854 8.110365 38 H 8.053205 10.292521 5.827909 3.491083 9.109569 39 H 6.621129 8.673703 4.887688 3.492364 7.488055 40 H 5.162817 7.232239 2.525347 5.645729 6.252476 41 H 4.127771 4.409818 4.938399 10.682808 4.473088 42 H 7.027705 6.027984 8.283981 14.885505 6.964620 43 H 6.654010 5.950347 7.440823 14.657839 6.873054 44 H 3.262284 3.969337 4.037287 10.875559 4.124864 45 H 2.521354 4.195805 2.736946 9.113794 3.755215 46 H 5.644396 6.908393 3.002426 9.651951 6.641782 47 H 6.655785 7.875214 3.486583 10.576241 7.731734 48 H 6.075148 6.861185 4.184984 11.331890 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345455 1.553561 0.000000 14 C 4.760682 2.549377 1.563860 0.000000 15 C 5.838837 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967955 2.521245 1.506466 2.487531 17 C 7.220310 4.774713 4.810339 3.917150 4.684111 18 C 6.667105 4.355015 4.256431 3.668952 4.359842 19 C 10.327625 8.891838 8.889476 8.909643 9.277411 20 C 7.370542 5.318444 5.261461 4.931489 5.495297 21 C 8.339255 6.338351 6.492135 6.137622 6.787276 22 C 9.209769 7.409970 7.554242 7.334115 7.902710 23 C 9.212887 7.603448 7.588086 7.528292 7.942790 24 C 8.345548 6.779628 6.570055 6.589326 6.879457 25 C 7.381616 5.594376 5.322434 5.229921 5.568357 26 C 3.218258 2.512376 1.526219 2.538084 3.003632 27 C 3.604310 3.567580 2.533092 3.629270 3.682439 28 C 4.236468 4.702372 3.806422 4.779021 4.685255 29 C 4.540016 5.064188 4.350954 5.133802 5.126508 30 C 4.234080 4.383329 3.849062 4.427637 4.659268 31 C 3.577134 3.107887 2.563009 3.125079 3.625366 32 H 3.131745 4.461319 5.201030 6.635850 7.615258 33 H 1.080481 2.855221 3.537826 4.813277 5.837735 34 H 4.371102 2.654324 1.924553 2.489223 3.077217 35 H 4.873966 2.750370 2.166518 1.092136 2.154568 36 H 8.144387 5.732743 5.869365 4.953831 5.684027 37 H 8.577697 6.487573 6.781251 6.303492 7.067206 38 H 10.037565 8.262320 8.510649 8.263547 8.883160 39 H 8.598843 7.242898 6.914813 7.064623 7.216579 40 H 6.848923 5.128766 4.619412 4.608398 4.789656 41 H 3.909994 3.807475 2.725249 3.871180 3.833236 42 H 5.363540 6.108753 5.433805 6.185485 6.094430 43 H 4.889632 5.066412 4.698339 5.102188 5.372336 44 H 2.734617 1.090390 2.190282 2.808458 4.227280 45 H 3.309234 1.090326 2.180529 2.761526 4.198279 46 H 6.021912 4.220150 2.781447 2.169406 1.092019 47 H 6.795413 4.715573 3.510935 2.171637 1.092362 48 H 5.800455 4.242459 2.824761 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716961 3.034813 2.503556 3.719629 1.400220 22 C 5.972935 4.411655 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453883 2.420967 25 C 4.155794 3.756610 2.486834 3.720234 1.399825 26 C 3.866635 6.243159 5.748858 10.259914 6.750090 27 C 4.882331 7.241223 6.555603 10.499988 7.365003 28 C 6.138016 8.535041 7.909635 11.835975 8.746548 29 C 6.585709 8.991334 8.551655 12.881150 9.539876 30 C 5.874078 8.213811 7.955396 12.695051 9.080207 31 C 4.527637 6.847970 6.598201 11.452100 7.747500 32 H 6.810098 8.017873 7.115245 8.890715 7.194268 33 H 5.698029 7.609698 7.193102 11.233243 8.048776 34 H 2.454471 4.196849 3.177050 7.072828 3.773558 35 H 2.120030 4.267154 4.329063 9.790260 5.699080 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822901 2.753580 2.729187 4.584795 2.161083 38 H 6.859613 5.077235 4.648684 2.675222 3.403700 39 H 6.179885 5.875674 4.633388 2.675751 3.403951 40 H 3.778458 4.022947 2.686422 4.593757 2.150866 41 H 4.904321 7.144035 6.284344 9.742312 6.906708 42 H 7.650923 10.059154 9.629518 13.899879 10.611806 43 H 6.517581 8.772656 8.654724 13.586574 9.854596 44 H 3.356918 5.096200 4.951635 9.788408 6.059775 45 H 2.578857 3.930234 3.508497 8.030242 4.423015 46 H 2.771846 4.806177 4.202770 8.590951 5.103249 47 H 2.697495 4.501162 4.416755 9.468396 5.611673 48 H 3.440342 5.716547 5.412658 10.250083 6.538711 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006318 9.043044 8.998969 7.905694 6.703366 27 C 8.679778 9.582250 9.339093 8.133341 7.057960 28 C 10.062979 10.965588 10.699707 9.473843 8.422837 29 C 10.818804 11.821094 11.682117 10.511748 9.379258 30 C 10.293927 11.396725 11.420316 10.344050 9.121987 31 C 8.937356 10.064557 10.148264 9.122590 7.868155 32 H 7.952070 8.385340 8.109658 7.361075 6.873160 33 H 9.046268 10.004243 10.065987 9.180739 8.133549 34 H 5.092805 5.979292 5.819174 4.710000 3.527841 35 H 6.793355 8.061481 8.385843 7.534763 6.162477 36 H 2.942573 4.261895 5.272326 5.281337 4.281180 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240186 9.027736 8.652634 7.394137 6.420583 42 H 11.896825 12.887982 12.721023 11.531022 10.420442 43 H 11.021280 12.176248 12.283221 11.253323 9.998531 44 H 6.997139 8.149477 8.469851 7.717789 6.493603 45 H 5.341407 6.429022 6.724740 6.024244 4.851320 46 H 6.461979 7.449109 7.319523 6.159805 4.928331 47 H 6.817002 7.974510 8.117397 7.144860 5.828534 48 H 7.844300 8.946460 8.938407 7.825004 6.542893 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561918 5.495489 6.274100 7.041928 7.094925 33 H 3.048140 3.539575 3.914430 3.897674 3.446136 34 H 3.196836 3.609065 4.993437 5.876957 5.635021 35 H 2.758251 4.039957 4.998500 5.055462 4.099254 36 H 7.296788 8.316400 9.605173 10.031074 9.209058 37 H 8.304772 9.118916 10.487699 11.129114 10.479915 38 H 10.014365 10.598373 11.982576 12.807936 12.337845 39 H 8.132903 8.176152 9.463663 10.594400 10.568303 40 H 5.898906 6.138719 7.481897 8.487256 8.321015 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751990 3.992008 4.927436 4.986593 4.058083 45 H 3.461333 4.469249 5.690131 6.121478 5.430693 46 H 3.332366 3.678451 4.770898 5.476434 5.248622 47 H 4.010331 4.743115 5.667003 5.990330 5.425995 48 H 2.668836 3.205877 3.956877 4.271322 3.876157 31 32 33 34 35 31 C 0.000000 32 H 6.402685 0.000000 33 H 2.984570 4.162574 0.000000 34 H 4.434894 5.021173 4.936259 0.000000 35 H 2.823617 7.125724 4.719636 3.491900 0.000000 36 H 7.845584 8.831626 8.538810 5.237013 5.212244 37 H 9.101229 8.409868 9.218417 5.623271 6.806157 38 H 10.991062 9.131666 10.836250 7.000011 8.928301 39 H 9.423259 7.409077 9.460399 4.996438 8.072324 40 H 7.125160 6.520611 7.560813 2.753168 5.623827 41 H 3.366997 5.156404 4.121497 3.169294 4.522484 42 H 3.386794 7.800782 4.659704 6.930343 6.062785 43 H 2.135572 7.887664 3.963408 6.556608 4.571931 44 H 2.820931 5.160792 2.697729 3.633231 2.563465 45 H 4.113567 4.604314 3.797370 2.539287 3.069948 46 H 4.259112 7.388513 6.178321 2.649072 3.061377 47 H 4.433049 8.585714 6.758484 3.890600 2.512759 48 H 3.077183 7.833862 5.640294 3.743939 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726916 2.457520 0.000000 39 H 6.291723 4.957230 4.303252 0.000000 40 H 4.747346 4.297982 4.956500 2.472230 0.000000 41 H 8.219772 8.790843 10.066170 7.334447 5.456628 42 H 11.095007 12.212187 13.879322 11.572930 9.508748 43 H 9.718830 11.123545 13.085583 11.529995 9.239113 44 H 5.986347 7.000460 8.945741 8.242443 6.075864 45 H 4.835806 5.446920 7.241094 6.598867 4.560845 46 H 5.817051 6.899462 8.476096 6.381070 4.040933 47 H 5.393136 7.007466 8.908401 7.555891 5.157696 48 H 6.714362 8.125948 9.936996 8.086116 5.700453 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474769 5.983514 4.537931 0.000000 45 H 4.538608 7.176633 6.087119 1.772036 0.000000 46 H 3.518027 6.436376 6.083097 4.762108 4.410768 47 H 4.911948 6.909861 6.006490 4.907691 4.852656 48 H 3.563810 5.172619 4.574436 4.424437 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729768 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 3126.4897283051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472726525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000142 0.000030 0.000020 Rot= 1.000000 0.000000 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3656 3596. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2933 914. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000085 0.000001642 0.000001116 2 9 0.000000457 0.000001858 0.000001250 3 9 -0.000001452 -0.000000486 -0.000000703 4 8 -0.000000400 -0.000000286 -0.000000296 5 7 0.000001450 -0.000000280 0.000000020 6 7 0.000001715 -0.000001159 -0.000000353 7 7 0.000002088 -0.000001244 -0.000000273 8 7 -0.000000406 0.000000467 0.000000098 9 7 -0.000000079 -0.000003213 -0.000002010 10 6 0.000002113 -0.000001764 -0.000000536 11 6 0.000001725 -0.000000601 0.000000082 12 6 0.000000975 0.000000259 0.000000438 13 6 -0.000000143 0.000000516 0.000000167 14 6 -0.000000620 0.000001239 0.000000616 15 6 -0.000001687 0.000001306 0.000000456 16 6 -0.000000215 0.000001184 0.000000522 17 6 0.000000143 0.000001263 0.000000785 18 6 -0.000000020 0.000000402 0.000000300 19 6 -0.000000093 -0.000002456 -0.000001449 20 6 -0.000000001 -0.000000369 -0.000000272 21 6 0.000000456 -0.000000440 -0.000000103 22 6 0.000000322 -0.000001030 -0.000000473 23 6 -0.000000037 -0.000001821 -0.000001248 24 6 -0.000000530 -0.000001727 -0.000001303 25 6 -0.000000605 -0.000000934 -0.000000764 26 6 -0.000000368 0.000000593 0.000000289 27 6 -0.000000907 0.000000067 -0.000000181 28 6 -0.000001091 0.000000136 -0.000000138 29 6 -0.000000732 0.000000758 0.000000281 30 6 -0.000000333 0.000001417 0.000000763 31 6 -0.000000064 0.000001130 0.000000828 32 1 0.000002216 -0.000002359 -0.000000919 33 1 0.000001723 -0.000000010 0.000000445 34 1 -0.000000384 -0.000000422 -0.000000198 35 1 -0.000000184 0.000001722 0.000001085 36 1 0.000000409 0.000001365 0.000000959 37 1 0.000000907 0.000000061 0.000000277 38 1 0.000000837 -0.000001181 -0.000000532 39 1 -0.000000997 -0.000002202 -0.000001620 40 1 -0.000000994 -0.000000996 -0.000000807 41 1 -0.000001045 -0.000000559 -0.000000613 42 1 -0.000000924 0.000000890 0.000000304 43 1 -0.000000057 0.000001970 0.000001186 44 1 0.000001330 0.000000873 0.000000920 45 1 0.000001200 0.000000238 0.000000401 46 1 -0.000001977 0.000000764 -0.000000010 47 1 -0.000001948 0.000001905 0.000000684 48 1 -0.000001855 0.000001514 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003213 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000170 RMS 0.000000048 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 DE= -7.44D-09 DEPred=-7.66D-09 R= 9.72D-01 Trust test= 9.72D-01 RLast= 7.90D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00203 0.00217 0.00307 0.00456 0.00477 Eigenvalues --- 0.00737 0.00834 0.00975 0.01062 0.01294 Eigenvalues --- 0.01678 0.01830 0.01903 0.01975 0.02044 Eigenvalues --- 0.02090 0.02114 0.02139 0.02159 0.02165 Eigenvalues --- 0.02188 0.02223 0.02229 0.02251 0.02265 Eigenvalues --- 0.02381 0.02418 0.02445 0.02529 0.02646 Eigenvalues --- 0.02732 0.03025 0.03673 0.04292 0.04546 Eigenvalues --- 0.04736 0.04948 0.05372 0.05447 0.05590 Eigenvalues --- 0.05787 0.05799 0.06320 0.06688 0.07190 Eigenvalues --- 0.07701 0.08124 0.08451 0.09097 0.11353 Eigenvalues --- 0.12804 0.13425 0.13629 0.14439 0.15037 Eigenvalues --- 0.15064 0.15573 0.15604 0.15714 0.15791 Eigenvalues --- 0.15870 0.15963 0.16014 0.16213 0.17695 Eigenvalues --- 0.18070 0.18462 0.18840 0.20425 0.20914 Eigenvalues --- 0.21392 0.21626 0.21886 0.22216 0.22583 Eigenvalues --- 0.23006 0.23171 0.23844 0.23927 0.24067 Eigenvalues --- 0.24659 0.25175 0.26458 0.26567 0.27354 Eigenvalues --- 0.28739 0.29542 0.29929 0.29986 0.30657 Eigenvalues --- 0.31635 0.32140 0.33315 0.34225 0.34439 Eigenvalues --- 0.34551 0.34744 0.35058 0.35125 0.35330 Eigenvalues --- 0.35415 0.35505 0.35540 0.35620 0.35648 Eigenvalues --- 0.35735 0.35988 0.36282 0.36537 0.36880 Eigenvalues --- 0.37787 0.38730 0.39422 0.39893 0.41362 Eigenvalues --- 0.42195 0.43651 0.44075 0.44880 0.45303 Eigenvalues --- 0.45955 0.46517 0.47032 0.47974 0.48196 Eigenvalues --- 0.48617 0.48763 0.49708 0.50480 0.51967 Eigenvalues --- 0.52421 0.53066 0.53823 0.56808 0.59900 Eigenvalues --- 0.63949 0.66497 1.27478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 128 127 126 125 124 RFO step: Lambda=-1.80296829D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.77235 0.00837 0.17268 0.00478 0.04182 Iteration 1 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.166309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927255 6.676621 2 9 0 -2.008224 10.811954 2.835787 3 9 0 2.410651 9.471202 -0.001264 4 8 0 1.072974 8.393585 4.469786 5 7 0 1.117556 11.168667 5.085042 6 7 0 2.150449 10.905457 5.917300 7 7 0 2.702072 12.547911 4.464160 8 7 0 -0.511183 7.358222 6.486009 9 7 0 3.789589 4.282714 11.979351 10 6 0 3.071515 11.757081 5.506361 11 6 0 1.466672 12.143159 4.227407 12 6 0 -0.104995 10.395913 5.144845 13 6 0 -0.064653 9.168952 4.192747 14 6 0 -1.365124 8.318998 4.371658 15 6 0 -1.373249 7.103717 3.433133 16 6 0 -1.499124 7.858970 5.799894 17 6 0 -2.209183 7.235615 8.040160 18 6 0 -0.890795 7.007290 7.765129 19 6 0 2.997885 4.745084 11.268982 20 6 0 0.109873 6.429487 8.681382 21 6 0 -0.108312 6.399047 10.064163 22 6 0 0.832871 5.844362 10.916446 23 6 0 2.017660 5.316981 10.389953 24 6 0 2.251531 5.349767 9.010917 25 6 0 1.300910 5.903275 8.167529 26 6 0 0.061708 9.652645 2.750729 27 6 0 1.187195 9.326286 1.996233 28 6 0 1.312097 9.800864 0.700742 29 6 0 0.351368 10.601333 0.105448 30 6 0 -0.777134 10.933118 0.846799 31 6 0 -0.900394 10.457870 2.141104 32 1 0 4.041860 11.814082 5.978961 33 1 0 0.798867 12.522191 3.467269 34 1 0 0.906314 7.948050 5.319924 35 1 0 -2.219947 8.956329 4.135339 36 1 0 -2.757666 7.021934 8.945376 37 1 0 -1.011556 6.826210 10.485624 38 1 0 0.658276 5.826249 11.986005 39 1 0 3.170406 4.941419 8.606026 40 1 0 1.475863 5.925041 7.098399 41 1 0 1.960869 8.706612 2.429090 42 1 0 0.483677 10.955176 -0.909701 43 1 0 -1.560764 11.556265 0.432856 44 1 0 -0.945945 11.045309 4.899815 45 1 0 -0.211065 10.061056 6.177041 46 1 0 -0.493674 6.482377 3.614214 47 1 0 -2.269509 6.501841 3.599625 48 1 0 -1.364706 7.426083 2.389543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903368 0.000000 3 F 8.727882 5.419680 0.000000 4 O 4.649585 4.244084 4.789668 0.000000 5 N 5.471330 3.867415 5.515795 2.842817 0.000000 6 N 5.991657 5.176779 6.095424 3.092855 1.352332 7 N 7.660141 5.277503 5.430569 4.462333 2.190548 8 N 2.553210 5.243426 7.422029 2.765265 4.374356 9 N 9.348974 12.643195 13.128480 8.981805 10.103841 10 C 7.267310 5.816269 5.999659 4.047438 2.083673 11 C 6.607570 3.972860 5.090393 3.777969 1.344267 12 C 4.096390 3.021112 5.802241 2.419222 1.447535 13 C 4.035576 2.884141 4.879366 1.404329 2.488508 14 C 2.848835 2.997884 5.891222 2.441212 3.846198 15 C 3.717740 3.809335 5.631870 2.953374 5.045467 16 C 1.733372 4.214882 7.179071 2.944603 4.279267 17 C 1.718069 6.317918 9.539665 4.986083 5.938756 18 C 2.539663 6.326337 8.791317 4.078908 5.341667 19 C 8.191769 11.531991 12.235173 7.952729 9.112583 20 C 3.986147 7.606796 9.483351 4.745818 6.033980 21 C 4.704414 8.679450 10.821097 6.055632 7.003119 22 C 6.078719 9.901811 11.612052 6.936543 7.901554 23 C 6.760749 10.171917 11.197740 6.738420 7.949497 24 C 6.292541 9.279721 9.911152 5.592467 7.110414 25 C 4.975521 7.966993 8.982806 4.463956 6.104072 26 C 5.264981 2.373994 3.622695 2.358612 2.976938 27 C 6.429327 3.622536 2.346878 2.646024 3.597216 28 C 7.599621 4.074954 1.344734 4.030298 4.596827 29 C 7.843144 3.614801 2.351432 4.943916 5.070036 30 C 6.923258 2.342293 3.608099 4.795639 4.648445 31 C 5.599408 1.354713 4.065252 3.684863 3.639248 32 H 8.067312 6.891105 6.626690 4.774065 3.125253 33 H 6.766876 3.347154 4.892556 4.257413 2.133256 34 H 4.128518 4.781989 5.735683 0.974172 3.236073 35 H 2.848598 2.275304 6.230491 3.357360 4.115253 36 H 2.454012 7.228623 10.618511 6.048647 6.864031 37 H 4.432425 8.683289 11.343821 6.556846 7.249575 38 H 6.777508 10.756113 12.651131 7.953410 8.739317 39 H 7.115036 9.725073 9.756105 5.781449 7.442455 40 H 4.914906 7.361430 7.990889 3.628449 5.628287 41 H 6.571789 4.511271 2.587183 2.247395 3.718464 42 H 8.877327 4.500973 2.596280 5.987311 6.031942 43 H 7.362420 2.555053 4.506449 5.765060 5.382050 44 H 4.131487 2.333046 6.145333 3.360446 2.075467 45 H 3.541342 3.867507 6.737416 2.709970 2.045605 46 H 4.208559 4.652424 5.517233 2.615169 5.169209 47 H 3.467414 4.385065 6.609644 3.938028 5.954657 48 H 4.613146 3.475251 4.914447 3.347499 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471085 6.430067 0.000000 9 N 9.126662 11.223826 7.624447 0.000000 10 C 1.320036 1.359443 5.757204 9.913697 0.000000 11 C 2.203451 1.321397 5.648789 11.281630 2.088133 12 C 2.437900 3.601951 3.345337 9.962403 3.474721 13 C 3.300941 4.375591 2.955872 9.968034 4.273118 14 C 4.630124 5.868079 2.474427 10.036914 5.726407 15 C 5.748110 6.878263 3.182450 10.375491 6.760769 16 C 4.755445 6.435868 1.302892 8.885144 6.014330 17 C 6.081174 8.070235 2.305129 7.760291 7.399295 18 C 5.278195 7.382653 1.379640 6.862140 6.585017 19 C 8.204196 10.357471 6.482197 1.159830 9.076415 20 C 5.642554 7.870170 2.463315 5.387535 6.872797 21 C 6.527343 8.778772 3.726326 4.831195 7.719676 22 C 7.234788 9.490179 4.871040 3.508659 8.321106 23 C 7.159143 9.373889 5.079615 2.595309 8.150765 24 C 6.359746 8.525800 4.247545 3.509391 7.349010 25 C 5.550412 7.734946 2.868460 4.832156 6.669625 26 C 3.994941 4.276673 4.420961 11.309320 4.591416 27 C 4.335483 4.331787 5.188050 11.483585 4.666950 28 C 5.397726 4.862264 6.539126 12.798240 5.478714 29 C 6.091536 5.321028 7.209253 13.882935 6.156688 30 C 5.855040 5.272355 6.682163 13.748328 6.099387 31 C 4.875206 4.768922 5.351402 12.526755 5.365535 32 H 2.099246 2.151316 6.390774 9.632747 1.080819 33 H 3.231603 2.148638 6.123365 12.218385 3.147733 34 H 3.263586 5.011567 1.927940 8.129941 4.385382 35 H 5.106355 6.101956 3.316545 10.930953 6.141945 36 H 6.952740 8.968080 3.347874 7.718476 8.260011 37 H 6.892613 9.098732 4.065750 5.634854 8.110364 38 H 8.053205 10.292522 5.827909 3.491084 9.109571 39 H 6.621126 8.673702 4.887689 3.492364 7.488053 40 H 5.162811 7.232235 2.525348 5.645729 6.252470 41 H 4.127769 4.409816 4.938400 10.682817 4.473085 42 H 7.027699 6.027973 8.283982 14.885512 6.964611 43 H 6.654005 5.950339 7.440823 14.657843 6.873048 44 H 3.262283 3.969337 4.037281 10.875560 4.124864 45 H 2.521355 4.195805 2.736940 9.113795 3.755216 46 H 5.644399 6.908394 3.002436 9.651962 6.641784 47 H 6.655786 7.875214 3.486590 10.576247 7.731735 48 H 6.075149 6.861183 4.184990 11.331899 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345454 1.553561 0.000000 14 C 4.760682 2.549377 1.563860 0.000000 15 C 5.838835 3.921350 2.560202 1.535513 0.000000 16 C 5.442696 2.967956 2.521246 1.506466 2.487531 17 C 7.220318 4.774719 4.810342 3.917150 4.684110 18 C 6.667104 4.355013 4.256431 3.668953 4.359846 19 C 10.327628 8.891838 8.889479 8.909645 9.277418 20 C 7.370539 5.318440 5.261461 4.931490 5.495304 21 C 8.339252 6.338347 6.492134 6.137622 6.787282 22 C 9.209767 7.409967 7.554243 7.334117 7.902717 23 C 9.212886 7.603445 7.588087 7.528294 7.942798 24 C 8.345546 6.779625 6.570056 6.589328 6.879465 25 C 7.381612 5.594371 5.322433 5.229923 5.568366 26 C 3.218254 2.512375 1.526219 2.538085 3.003633 27 C 3.604305 3.567578 2.533092 3.629271 3.682441 28 C 4.236461 4.702370 3.806422 4.779023 4.685258 29 C 4.540007 5.064186 4.350954 5.133804 5.126510 30 C 4.234073 4.383327 3.849062 4.427639 4.659269 31 C 3.577130 3.107886 2.563009 3.125079 3.625365 32 H 3.131745 4.461318 5.201031 6.635851 7.615260 33 H 1.080481 2.855221 3.537824 4.813274 5.837732 34 H 4.371102 2.654324 1.924553 2.489225 3.077220 35 H 4.873964 2.750369 2.166518 1.092135 2.154567 36 H 8.144397 5.732751 5.869368 4.953831 5.684024 37 H 8.577694 6.487569 6.781250 6.303492 7.067210 38 H 10.037564 8.262317 8.510649 8.263548 8.883166 39 H 8.598841 7.242895 6.914815 7.064626 7.216589 40 H 6.848918 5.128761 4.619412 4.608401 4.789666 41 H 3.909991 3.807474 2.725250 3.871181 3.833238 42 H 5.363530 6.108751 5.433805 6.185487 6.094433 43 H 4.889624 5.066410 4.698339 5.102189 5.372337 44 H 2.734616 1.090390 2.190282 2.808458 4.227279 45 H 3.309234 1.090326 2.180529 2.761527 4.198280 46 H 6.021912 4.220151 2.781447 2.169406 1.092019 47 H 6.795412 4.715572 3.510935 2.171636 1.092362 48 H 5.800452 4.242458 2.824761 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735004 6.613743 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716961 3.034814 2.503557 3.719629 1.400220 22 C 5.972935 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202777 4.266843 1.435478 2.792227 24 C 5.538427 4.939308 3.764781 2.453883 2.420967 25 C 4.155794 3.756608 2.486834 3.720233 1.399825 26 C 3.866636 6.243161 5.748859 10.259918 6.750090 27 C 4.882332 7.241226 6.555605 10.499994 7.365005 28 C 6.138018 8.535043 7.909636 11.835982 8.746550 29 C 6.585711 8.991336 8.551656 12.881156 9.539877 30 C 5.874079 8.213813 7.955396 12.695054 9.080207 31 C 4.527638 6.847972 6.598201 11.452102 7.747500 32 H 6.810101 8.017883 7.115246 8.890721 7.194266 33 H 5.698029 7.609703 7.193100 11.233245 8.048772 34 H 2.454473 4.196853 3.177052 7.072832 3.773560 35 H 2.120030 4.267153 4.329062 9.790261 5.699079 36 H 3.489787 1.079773 2.208711 6.611320 2.939978 37 H 4.822901 2.753583 2.729187 4.584796 2.161083 38 H 6.859613 5.077236 4.648685 2.675222 3.403700 39 H 6.179885 5.875672 4.633387 2.675751 3.403951 40 H 3.778458 4.022944 2.686421 4.593757 2.150866 41 H 4.904321 7.144038 6.284345 9.742320 6.906710 42 H 7.650925 10.059157 9.629520 13.899885 10.611808 43 H 6.517583 8.772658 8.654725 13.586577 9.854596 44 H 3.356919 5.096205 4.951632 9.788407 6.059770 45 H 2.578860 3.930242 3.508495 8.030241 4.423010 46 H 2.771847 4.806177 4.202777 8.590962 5.103259 47 H 2.697495 4.501157 4.416759 9.468404 5.611680 48 H 3.440342 5.716545 5.412661 10.250092 6.538717 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006318 9.043045 8.998971 7.905696 6.703367 27 C 8.679780 9.582252 9.339097 8.133345 7.057963 28 C 10.062980 10.965591 10.699712 9.473848 8.422840 29 C 10.818804 11.821096 11.682121 10.511752 9.379260 30 C 10.293926 11.396725 11.420317 10.344053 9.121988 31 C 8.937355 10.064557 10.148265 9.122591 7.868156 32 H 7.952070 8.385340 8.109658 7.361073 6.873156 33 H 9.046264 10.004240 10.065986 9.180737 8.133544 34 H 5.092807 5.979295 5.819176 4.710001 3.527842 35 H 6.793353 8.061480 8.385843 7.534763 6.162477 36 H 2.942575 4.261895 5.272324 5.281334 4.281177 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240189 9.027740 8.652639 7.394142 6.420587 42 H 11.896826 12.887984 12.721027 11.531026 10.420445 43 H 11.021279 12.176247 12.283223 11.253325 9.998532 44 H 6.997133 8.149472 8.469847 7.717785 6.493599 45 H 5.341403 6.429018 6.724737 6.024240 4.851314 46 H 6.461988 7.449120 7.319534 6.159818 4.928343 47 H 6.817008 7.974517 8.117405 7.144869 5.828544 48 H 7.844305 8.946467 8.938415 7.825014 6.542902 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561916 5.495486 6.274094 7.041920 7.094920 33 H 3.048135 3.539569 3.914421 3.897664 3.446127 34 H 3.196837 3.609065 4.993437 5.876958 5.635022 35 H 2.758251 4.039959 4.998503 5.055464 4.099256 36 H 7.296791 8.316403 9.605176 10.031077 9.209061 37 H 8.304771 9.118917 10.487699 11.129113 10.479913 38 H 10.014366 10.598376 11.982579 12.807937 12.337845 39 H 8.132906 8.176157 9.463668 10.594405 10.568307 40 H 5.898908 6.138722 7.481901 8.487259 8.321018 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751989 3.992006 4.927434 4.986590 4.058081 45 H 3.461332 4.469248 5.690129 6.121476 5.430691 46 H 3.332365 3.678452 4.770900 5.476435 5.248622 47 H 4.010331 4.743117 5.667007 5.990334 5.425997 48 H 2.668837 3.205880 3.956881 4.271325 3.876157 31 32 33 34 35 31 C 0.000000 32 H 6.402682 0.000000 33 H 2.984563 4.162574 0.000000 34 H 4.434894 5.021174 4.936258 0.000000 35 H 2.823618 7.125723 4.719632 3.491902 0.000000 36 H 7.845587 8.831639 8.538818 5.237016 5.212243 37 H 9.101226 8.409868 9.218413 5.623273 6.806154 38 H 10.991062 9.131668 10.836248 7.000014 8.928299 39 H 9.423261 7.409075 9.460397 4.996439 8.072326 40 H 7.125161 6.520605 7.560809 2.753167 5.623828 41 H 3.366997 5.156402 4.121493 3.169294 4.522485 42 H 3.386795 7.800773 4.659693 6.930343 6.062788 43 H 2.135573 7.887658 3.963399 6.556609 4.571933 44 H 2.820930 5.160791 2.697728 3.633231 2.563464 45 H 4.113566 4.604314 3.797370 2.539287 3.069948 46 H 4.259111 7.388517 6.178318 2.649077 3.061377 47 H 4.433049 8.585716 6.758480 3.890604 2.512758 48 H 3.077181 7.833863 5.640288 3.743943 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726917 2.457520 0.000000 39 H 6.291719 4.957230 4.303252 0.000000 40 H 4.747343 4.297982 4.956500 2.472231 0.000000 41 H 8.219775 8.790845 10.066175 7.334453 5.456631 42 H 11.095010 12.212187 13.879323 11.572936 9.508752 43 H 9.718833 11.123542 13.085582 11.529998 9.239115 44 H 5.986355 7.000454 8.945736 8.242439 6.075860 45 H 4.835816 5.446916 7.241091 6.598862 4.560838 46 H 5.817050 6.899470 8.476106 6.381083 4.040946 47 H 5.393130 7.007471 8.908407 7.555901 5.157706 48 H 6.714359 8.125951 9.937001 8.086127 5.700464 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474768 5.983512 4.537929 0.000000 45 H 4.538607 7.176631 6.087118 1.772036 0.000000 46 H 3.518029 6.436378 6.083096 4.762108 4.410770 47 H 4.911951 6.909865 6.006492 4.907689 4.852657 48 H 3.563813 5.172623 4.574436 4.424434 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319499 0.0729768 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4896368576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4471811986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 0.000002014 0.000001094 2 9 0.000000391 0.000001828 0.000001229 3 9 -0.000001514 -0.000000467 -0.000000699 4 8 -0.000000425 -0.000000285 -0.000000210 5 7 0.000001489 -0.000000426 0.000000073 6 7 0.000001739 -0.000001148 -0.000000364 7 7 0.000002077 -0.000001347 -0.000000347 8 7 -0.000000394 0.000000242 0.000000024 9 7 -0.000000170 -0.000002956 -0.000002110 10 6 0.000002011 -0.000001669 -0.000000453 11 6 0.000001768 -0.000000535 0.000000202 12 6 0.000000928 0.000000317 0.000000387 13 6 -0.000000150 0.000000514 0.000000275 14 6 -0.000000459 0.000001123 0.000000654 15 6 -0.000001759 0.000001403 0.000000380 16 6 -0.000000445 0.000001295 0.000000689 17 6 0.000000266 0.000001402 0.000000825 18 6 -0.000000103 0.000000204 0.000000258 19 6 0.000000171 -0.000002611 -0.000001239 20 6 -0.000000004 -0.000000387 -0.000000255 21 6 0.000000447 -0.000000448 -0.000000143 22 6 0.000000228 -0.000001113 -0.000000589 23 6 -0.000000132 -0.000001853 -0.000001251 24 6 -0.000000690 -0.000001615 -0.000001387 25 6 -0.000000460 -0.000001077 -0.000000749 26 6 -0.000000258 0.000000476 0.000000102 27 6 -0.000000913 -0.000000001 -0.000000158 28 6 -0.000001116 0.000000172 -0.000000056 29 6 -0.000000660 0.000000702 0.000000113 30 6 -0.000000352 0.000001369 0.000000942 31 6 -0.000000042 0.000001271 0.000000787 32 1 0.000002237 -0.000002335 -0.000000945 33 1 0.000001771 0.000000064 0.000000426 34 1 -0.000000476 -0.000000284 -0.000000276 35 1 -0.000000253 0.000001761 0.000001080 36 1 0.000000450 0.000001371 0.000000971 37 1 0.000000871 0.000000062 0.000000270 38 1 0.000000870 -0.000001172 -0.000000500 39 1 -0.000000972 -0.000002251 -0.000001626 40 1 -0.000000972 -0.000000977 -0.000000796 41 1 -0.000001052 -0.000000494 -0.000000592 42 1 -0.000000959 0.000000860 0.000000328 43 1 -0.000000095 0.000001943 0.000001167 44 1 0.000001326 0.000000824 0.000000889 45 1 0.000001267 0.000000199 0.000000434 46 1 -0.000001937 0.000000749 0.000000012 47 1 -0.000001938 0.000001864 0.000000653 48 1 -0.000001820 0.000001420 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002956 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000367 RMS 0.000000082 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 DE= 5.50D-11 DEPred=-5.17D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00014 0.00053 0.00247 0.00320 0.00454 Eigenvalues --- 0.00605 0.00672 0.01037 0.01127 0.01213 Eigenvalues --- 0.01641 0.01715 0.01872 0.01928 0.02014 Eigenvalues --- 0.02086 0.02124 0.02132 0.02138 0.02160 Eigenvalues --- 0.02193 0.02208 0.02230 0.02255 0.02310 Eigenvalues --- 0.02382 0.02449 0.02509 0.02614 0.02715 Eigenvalues --- 0.02831 0.03222 0.03596 0.03653 0.04189 Eigenvalues --- 0.04553 0.04774 0.05189 0.05330 0.05550 Eigenvalues --- 0.05619 0.05786 0.06421 0.06669 0.07414 Eigenvalues --- 0.07608 0.08004 0.08323 0.09241 0.11065 Eigenvalues --- 0.11780 0.12269 0.13361 0.14116 0.14451 Eigenvalues --- 0.15015 0.15491 0.15684 0.15716 0.15854 Eigenvalues --- 0.15864 0.15947 0.16017 0.16191 0.17400 Eigenvalues --- 0.18007 0.18250 0.18715 0.19659 0.20796 Eigenvalues --- 0.21124 0.21568 0.21775 0.22092 0.22465 Eigenvalues --- 0.22815 0.23153 0.23670 0.23825 0.24501 Eigenvalues --- 0.24944 0.25104 0.25461 0.26194 0.27133 Eigenvalues --- 0.27608 0.29268 0.30075 0.30253 0.30730 Eigenvalues --- 0.31483 0.32087 0.33119 0.34212 0.34345 Eigenvalues --- 0.34557 0.34725 0.34808 0.34863 0.35205 Eigenvalues --- 0.35448 0.35490 0.35519 0.35580 0.35670 Eigenvalues --- 0.35742 0.35939 0.36149 0.36440 0.36697 Eigenvalues --- 0.37418 0.38316 0.39040 0.39695 0.40833 Eigenvalues --- 0.42851 0.43355 0.43503 0.44520 0.44916 Eigenvalues --- 0.45614 0.46233 0.46782 0.47160 0.48014 Eigenvalues --- 0.48261 0.48624 0.48967 0.49827 0.50498 Eigenvalues --- 0.51922 0.52488 0.53388 0.54494 0.59832 Eigenvalues --- 0.62410 0.65283 1.27518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 129 128 127 126 125 RFO step: Lambda=-4.19879325D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24505 0.59463 0.00337 0.12220 0.03475 Iteration 1 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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0.01597 D89 3.13809 0.00000 0.00000 0.00000 -0.00001 3.13809 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00617 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14148 0.00000 0.00000 0.00000 0.00001 3.14149 D94 0.00300 0.00000 0.00000 0.00000 0.00001 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.060749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992868 7.927257 6.676619 2 9 0 -2.008222 10.811959 2.835790 3 9 0 2.410645 9.471197 -0.001267 4 8 0 1.072973 8.393583 4.469785 5 7 0 1.117557 11.168663 5.085049 6 7 0 2.150451 10.905446 5.917306 7 7 0 2.702077 12.547905 4.464172 8 7 0 -0.511187 7.358218 6.486005 9 7 0 3.789604 4.282746 11.979349 10 6 0 3.071519 11.757069 5.506370 11 6 0 1.466676 12.143157 4.227418 12 6 0 -0.104996 10.395910 5.144848 13 6 0 -0.064654 9.168951 4.192747 14 6 0 -1.365125 8.318996 4.371655 15 6 0 -1.373249 7.103716 3.433130 16 6 0 -1.499127 7.858969 5.799891 17 6 0 -2.209186 7.235615 8.040157 18 6 0 -0.890798 7.007286 7.765125 19 6 0 2.997894 4.745106 11.268980 20 6 0 0.109870 6.429483 8.681378 21 6 0 -0.108315 6.399047 10.064159 22 6 0 0.832871 5.844367 10.916443 23 6 0 2.017662 5.316990 10.389950 24 6 0 2.251530 5.349770 9.010913 25 6 0 1.300906 5.903271 8.167525 26 6 0 0.061707 9.652646 2.750730 27 6 0 1.187194 9.326285 1.996232 28 6 0 1.312094 9.800862 0.700741 29 6 0 0.351366 10.601334 0.105449 30 6 0 -0.777133 10.933122 0.846802 31 6 0 -0.900393 10.457874 2.141106 32 1 0 4.041864 11.814066 5.978970 33 1 0 0.798872 12.522196 3.467282 34 1 0 0.906311 7.948049 5.319923 35 1 0 -2.219948 8.956327 4.135335 36 1 0 -2.757668 7.021936 8.945374 37 1 0 -1.011559 6.826210 10.485619 38 1 0 0.658278 5.826259 11.986002 39 1 0 3.170406 4.941423 8.606023 40 1 0 1.475858 5.925033 7.098395 41 1 0 1.960866 8.706610 2.429088 42 1 0 0.483674 10.955177 -0.909701 43 1 0 -1.560763 11.556270 0.432860 44 1 0 -0.945944 11.045307 4.899819 45 1 0 -0.211066 10.061049 6.177043 46 1 0 -0.493677 6.482372 3.614216 47 1 0 -2.269510 6.501842 3.599617 48 1 0 -1.364698 7.426080 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903366 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649584 4.244084 4.789669 0.000000 5 N 5.471325 3.867416 5.515802 2.842817 0.000000 6 N 5.991652 5.176779 6.095430 3.092852 1.352332 7 N 7.660137 5.277505 5.430581 4.462332 2.190548 8 N 2.553210 5.243426 7.422027 2.765264 4.374354 9 N 9.348975 12.643183 13.128469 8.981793 10.103814 10 C 7.267305 5.816270 5.999669 4.047435 2.083674 11 C 6.607566 3.972862 5.090405 3.777969 1.344267 12 C 4.096386 3.021112 5.802245 2.419222 1.447535 13 C 4.035574 2.884141 4.879366 1.404329 2.488508 14 C 2.848835 2.997886 5.891219 2.441212 3.846199 15 C 3.717742 3.809341 5.631865 2.953373 5.045468 16 C 1.733372 4.214882 7.179069 2.944603 4.279265 17 C 1.718070 6.317916 9.539663 4.986081 5.938750 18 C 2.539663 6.326335 8.791316 4.078907 5.341662 19 C 8.191770 11.531982 12.235165 7.952720 9.112560 20 C 3.986147 7.606794 9.483349 4.745815 6.033974 21 C 4.704413 8.679445 10.821093 6.055628 7.003109 22 C 6.078719 9.901805 11.612048 6.936537 7.901539 23 C 6.760750 10.171911 11.197735 6.738413 7.949481 24 C 6.292542 9.279717 9.911149 5.592462 7.110402 25 C 4.975522 7.966991 8.982805 4.463954 6.104066 26 C 5.264979 2.373995 3.622695 2.358612 2.976940 27 C 6.429324 3.622536 2.346878 2.646025 3.597220 28 C 7.599618 4.074954 1.344734 4.030299 4.596833 29 C 7.843141 3.614801 2.351431 4.943917 5.070042 30 C 6.923256 2.342293 3.608099 4.795640 4.648448 31 C 5.599406 1.354713 4.065252 3.684863 3.639250 32 H 8.067308 6.891106 6.626699 4.774061 3.125254 33 H 6.766875 3.347158 4.892570 4.257416 2.133256 34 H 4.128517 4.781988 5.735684 0.974172 3.236069 35 H 2.848598 2.275306 6.230487 3.357360 4.115256 36 H 2.454012 7.228621 10.618508 6.048646 6.864024 37 H 4.432423 8.683284 11.343818 6.556843 7.249565 38 H 6.777508 10.756106 12.651126 7.953404 8.739300 39 H 7.115037 9.725069 9.756102 5.781444 7.442443 40 H 4.914907 7.361431 7.990889 3.628449 5.628285 41 H 6.571787 4.511271 2.587184 2.247395 3.718468 42 H 8.877324 4.500973 2.596279 5.987312 6.031949 43 H 7.362417 2.555052 4.506449 5.765061 5.382054 44 H 4.131483 2.333046 6.145336 3.360446 2.075467 45 H 3.541337 3.867507 6.737419 2.709968 2.045605 46 H 4.208558 4.652432 5.517235 2.615170 5.169211 47 H 3.467419 4.385068 6.609636 3.938029 5.954659 48 H 4.613151 3.475262 4.914436 3.347495 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471081 6.430064 0.000000 9 N 9.126629 11.223789 7.624445 0.000000 10 C 1.320036 1.359443 5.757200 9.913658 0.000000 11 C 2.203451 1.321397 5.648787 11.281599 2.088133 12 C 2.437900 3.601952 3.345335 9.962384 3.474722 13 C 3.300940 4.375591 2.955872 9.968022 4.273117 14 C 4.630123 5.868080 2.474426 10.036910 5.726406 15 C 5.748108 6.878265 3.182447 10.375489 6.760768 16 C 4.755442 6.435867 1.302892 8.885142 6.014328 17 C 6.081167 8.070229 2.305129 7.760293 7.399288 18 C 5.278190 7.382649 1.379639 6.862140 6.585011 19 C 8.204168 10.357441 6.482195 1.159830 9.076383 20 C 5.642545 7.870162 2.463315 5.387535 6.872788 21 C 6.527331 8.778759 3.726325 4.831196 7.719662 22 C 7.234771 9.490161 4.871039 3.508660 8.321086 23 C 7.159122 9.373868 5.079614 2.595309 8.150742 24 C 6.359730 8.525784 4.247544 3.509391 7.348992 25 C 5.550403 7.734938 2.868460 4.832155 6.669615 26 C 3.994942 4.276676 4.420961 11.309308 4.591417 27 C 4.335485 4.331793 5.188049 11.483573 4.666954 28 C 5.397730 4.862273 6.539124 12.798228 5.478721 29 C 6.091541 5.321038 7.209251 13.882923 6.156695 30 C 5.855043 5.272362 6.682161 13.748316 6.099392 31 C 4.875208 4.768926 5.351401 12.526743 5.365537 32 H 2.099247 2.151316 6.390770 9.632703 1.080819 33 H 3.231603 2.148637 6.123366 12.218359 3.147733 34 H 3.263579 5.011562 1.927939 8.129931 4.385375 35 H 5.106356 6.101959 3.316544 10.930948 6.141947 36 H 6.952732 8.968072 3.347873 7.718480 8.260003 37 H 6.892602 9.098720 4.065749 5.634856 8.110353 38 H 8.053186 10.292500 5.827908 3.491086 9.109548 39 H 6.621108 8.673685 4.887688 3.492362 7.488034 40 H 5.162806 7.232232 2.525349 5.645728 6.252465 41 H 4.127770 4.409819 4.938399 10.682805 4.473088 42 H 7.027705 6.027985 8.283980 14.885500 6.964620 43 H 6.654008 5.950346 7.440821 14.657830 6.873053 44 H 3.262285 3.969338 4.037279 10.875541 4.124865 45 H 2.521355 4.195805 2.736937 9.113775 3.755216 46 H 5.644397 6.908397 3.002430 9.651958 6.641783 47 H 6.655785 7.875215 3.486592 10.576255 7.731734 48 H 6.075146 6.861184 4.184987 11.331894 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345456 1.553561 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838839 3.921351 2.560203 1.535514 0.000000 16 C 5.442695 2.967955 2.521246 1.506466 2.487531 17 C 7.220312 4.774714 4.810340 3.917149 4.684110 18 C 6.667100 4.355010 4.256430 3.668952 4.359844 19 C 10.327603 8.891822 8.889470 8.909642 9.277417 20 C 7.370533 5.318436 5.261459 4.931489 5.495301 21 C 8.339241 6.338340 6.492130 6.137620 6.787280 22 C 9.209751 7.409956 7.554237 7.334114 7.902715 23 C 9.212869 7.603434 7.588081 7.528291 7.942796 24 C 8.345533 6.779617 6.570051 6.589326 6.879463 25 C 7.381605 5.594367 5.322431 5.229922 5.568363 26 C 3.218259 2.512376 1.526219 2.538085 3.003634 27 C 3.604313 3.567581 2.533092 3.629270 3.682439 28 C 4.236471 4.702372 3.806422 4.779020 4.685255 29 C 4.540018 5.064189 4.350954 5.133802 5.126509 30 C 4.234080 4.383328 3.849062 4.427638 4.659270 31 C 3.577134 3.107886 2.563009 3.125080 3.625369 32 H 3.131745 4.461320 5.201030 6.635850 7.615258 33 H 1.080481 2.855222 3.537828 4.813280 5.837740 34 H 4.371099 2.654320 1.924552 2.489224 3.077220 35 H 4.873968 2.750371 2.166518 1.092136 2.154568 36 H 8.144390 5.732746 5.869366 4.953831 5.684025 37 H 8.577684 6.487562 6.781246 6.303489 7.067208 38 H 10.037546 8.262305 8.510643 8.263545 8.883165 39 H 8.598828 7.242887 6.914810 7.064624 7.216587 40 H 6.848917 5.128761 4.619412 4.608400 4.789663 41 H 3.909997 3.807476 2.725249 3.871179 3.833235 42 H 5.363542 6.108754 5.433805 6.185485 6.094431 43 H 4.889631 5.066411 4.698339 5.102189 5.372339 44 H 2.734617 1.090390 2.190282 2.808459 4.227282 45 H 3.309234 1.090326 2.180529 2.761527 4.198280 46 H 6.021917 4.220152 2.781450 2.169406 1.092019 47 H 6.795415 4.715574 3.510936 2.171637 1.092362 48 H 5.800457 4.242460 2.824761 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716960 3.034813 2.503556 3.719630 1.400220 22 C 5.972934 4.411656 3.775477 2.453565 2.420869 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538426 4.939309 3.764781 2.453883 2.420967 25 C 4.155794 3.756609 2.486834 3.720233 1.399825 26 C 3.866635 6.243159 5.748857 10.259909 6.750088 27 C 4.882331 7.241224 6.555603 10.499985 7.365002 28 C 6.138016 8.535041 7.909634 11.835973 8.746548 29 C 6.585709 8.991334 8.551655 12.881147 9.539875 30 C 5.874077 8.213811 7.955395 12.695045 9.080205 31 C 4.527637 6.847970 6.598199 11.452093 7.747497 32 H 6.810099 8.017876 7.115240 8.890685 7.194256 33 H 5.698030 7.609700 7.193099 11.233224 8.048768 34 H 2.454473 4.196850 3.177050 7.072824 3.773557 35 H 2.120030 4.267153 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611323 2.939977 37 H 4.822900 2.753581 2.729187 4.584796 2.161083 38 H 6.859612 5.077236 4.648684 2.675223 3.403700 39 H 6.179885 5.875673 4.633387 2.675751 3.403951 40 H 3.778459 4.022945 2.686422 4.593757 2.150866 41 H 4.904321 7.144036 6.284344 9.742311 6.906708 42 H 7.650923 10.059154 9.629518 13.899876 10.611806 43 H 6.517581 8.772655 8.654723 13.586567 9.854593 44 H 3.356917 5.096200 4.951629 9.788391 6.059766 45 H 2.578857 3.930236 3.508491 8.030224 4.423004 46 H 2.771844 4.806173 4.202771 8.590958 5.103253 47 H 2.697497 4.501162 4.416761 9.468411 5.611683 48 H 3.440343 5.716547 5.412660 10.250087 6.538714 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006314 9.043039 8.998965 7.905692 6.703365 27 C 8.679776 9.582247 9.339092 8.133341 7.057961 28 C 10.062977 10.965586 10.699706 9.473844 8.422838 29 C 10.818800 11.821090 11.682115 10.511748 9.379259 30 C 10.293922 11.396719 11.420311 10.344048 9.121986 31 C 8.937350 10.064551 10.148259 9.122587 7.868154 32 H 7.952056 8.385320 8.109633 7.361053 6.873145 33 H 9.046255 10.004226 10.065971 9.180727 8.133541 34 H 5.092803 5.979289 5.819171 4.709997 3.527840 35 H 6.793352 8.061478 8.385841 7.534762 6.162477 36 H 2.942574 4.261895 5.272325 5.281335 4.281177 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083982 2.147664 40 H 3.395592 3.872652 3.390812 2.142503 1.083569 41 H 8.240186 9.027735 8.652634 7.394138 6.420585 42 H 11.896822 12.887978 12.721021 11.531022 10.420444 43 H 11.021274 12.176241 12.283216 11.253321 9.998530 44 H 6.997126 8.149462 8.469836 7.717777 6.493595 45 H 5.341394 6.429006 6.724724 6.024230 4.851309 46 H 6.461982 7.449114 7.319529 6.159812 4.928337 47 H 6.817011 7.974522 8.117410 7.144873 5.828546 48 H 7.844302 8.946463 8.938411 7.825008 6.542897 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561917 5.495489 6.274100 7.041927 7.094924 33 H 3.048143 3.539580 3.914435 3.897678 3.446138 34 H 3.196837 3.609066 4.993438 5.876958 5.635021 35 H 2.758251 4.039956 4.998499 5.055462 4.099254 36 H 7.296789 8.316401 9.605173 10.031075 9.209059 37 H 8.304767 9.118913 10.487695 11.129109 10.479909 38 H 10.014359 10.598370 11.982573 12.807930 12.337838 39 H 8.132901 8.176153 9.463664 10.594401 10.568303 40 H 5.898908 6.138722 7.481901 8.487259 8.321018 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751990 3.992008 4.927436 4.986593 4.058082 45 H 3.461333 4.469249 5.690131 6.121478 5.430692 46 H 3.332371 3.678456 4.770904 5.476440 5.248629 47 H 4.010331 4.743114 5.667001 5.990329 5.425995 48 H 2.668837 3.205873 3.956874 4.271322 3.876160 31 32 33 34 35 31 C 0.000000 32 H 6.402684 0.000000 33 H 2.984571 4.162574 0.000000 34 H 4.434893 5.021168 4.936258 0.000000 35 H 2.823618 7.125725 4.719639 3.491901 0.000000 36 H 7.845585 8.831631 8.538813 5.237014 5.212244 37 H 9.101222 8.409856 9.218404 5.623269 6.806152 38 H 10.991055 9.131644 10.836232 7.000008 8.928297 39 H 9.423257 7.409053 9.460388 4.996436 8.072324 40 H 7.125162 6.520600 7.560810 2.753169 5.623829 41 H 3.366997 5.156404 4.121502 3.169295 4.522483 42 H 3.386795 7.800781 4.659708 6.930343 6.062785 43 H 2.135572 7.887663 3.963409 6.556608 4.571931 44 H 2.820930 5.160793 2.697729 3.633228 2.563467 45 H 4.113566 4.604315 3.797370 2.539282 3.069950 46 H 4.259118 7.388515 6.178328 2.649078 3.061377 47 H 4.433050 8.585715 6.758487 3.890606 2.512757 48 H 3.077187 7.833859 5.640298 3.743940 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726917 2.457520 0.000000 39 H 6.291720 4.957230 4.303253 0.000000 40 H 4.747343 4.297982 4.956500 2.472230 0.000000 41 H 8.219773 8.790842 10.066169 7.334448 5.456632 42 H 11.095007 12.212183 13.879317 11.572932 9.508752 43 H 9.718831 11.123537 13.085575 11.529993 9.239116 44 H 5.986349 7.000447 8.945724 8.242432 6.075860 45 H 4.835809 5.446908 7.241078 6.598853 4.560837 46 H 5.817046 6.899464 8.476100 6.381078 4.040940 47 H 5.393136 7.007474 8.908413 7.555905 5.157707 48 H 6.714362 8.125949 9.936999 8.086120 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474770 5.983515 4.537930 0.000000 45 H 4.538608 7.176634 6.087119 1.772036 0.000000 46 H 3.518031 6.436383 6.083103 4.762110 4.410769 47 H 4.911947 6.909860 6.006490 4.907691 4.852657 48 H 3.563804 5.172620 4.574441 4.424439 4.755956 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729769 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 3126.4900134102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475577604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3642 3468. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3665 3575. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000023 0.000001829 0.000001296 2 9 0.000000386 0.000001845 0.000001334 3 9 -0.000001496 -0.000000435 -0.000000598 4 8 -0.000000431 -0.000000171 -0.000000313 5 7 0.000001470 -0.000000512 0.000000183 6 7 0.000001605 -0.000001283 -0.000000173 7 7 0.000002030 -0.000001280 -0.000000160 8 7 -0.000000353 0.000000344 0.000000046 9 7 -0.000000009 -0.000003232 -0.000001813 10 6 0.000001967 -0.000001570 -0.000000713 11 6 0.000001885 -0.000000449 -0.000000166 12 6 0.000001261 0.000000364 0.000000447 13 6 -0.000000139 0.000000263 0.000000312 14 6 -0.000000717 0.000001337 0.000000427 15 6 -0.000001621 0.000001243 0.000000462 16 6 -0.000000087 0.000001061 0.000000618 17 6 0.000000191 0.000001141 0.000000792 18 6 -0.000000080 0.000000493 0.000000243 19 6 -0.000000303 -0.000002423 -0.000001760 20 6 -0.000000078 -0.000000312 -0.000000298 21 6 0.000000469 -0.000000500 -0.000000073 22 6 0.000000506 -0.000001085 -0.000000474 23 6 -0.000000072 -0.000001776 -0.000001151 24 6 -0.000000517 -0.000001864 -0.000001188 25 6 -0.000000571 -0.000000847 -0.000000760 26 6 -0.000000374 0.000000596 0.000000262 27 6 -0.000000867 0.000000060 -0.000000203 28 6 -0.000001012 0.000000155 -0.000000381 29 6 -0.000000826 0.000000768 0.000000509 30 6 -0.000000293 0.000001379 0.000000642 31 6 -0.000000093 0.000001189 0.000000701 32 1 0.000002146 -0.000002437 -0.000000911 33 1 0.000001667 -0.000000037 0.000000399 34 1 -0.000000356 -0.000000474 -0.000000218 35 1 -0.000000174 0.000001772 0.000001012 36 1 0.000000347 0.000001387 0.000000926 37 1 0.000000923 0.000000061 0.000000257 38 1 0.000000854 -0.000001198 -0.000000579 39 1 -0.000001026 -0.000002195 -0.000001588 40 1 -0.000000983 -0.000000947 -0.000000825 41 1 -0.000001022 -0.000000584 -0.000000599 42 1 -0.000000921 0.000000865 0.000000287 43 1 -0.000000030 0.000001909 0.000001208 44 1 0.000001302 0.000000924 0.000000895 45 1 0.000001176 0.000000239 0.000000414 46 1 -0.000001956 0.000000811 0.000000022 47 1 -0.000001930 0.000001960 0.000000735 48 1 -0.000001870 0.000001615 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000212 RMS 0.000000064 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 DE= 9.91D-11 DEPred=-9.06D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00001 0.00102 0.00255 0.00340 Eigenvalues --- 0.00612 0.00642 0.00838 0.01062 0.01193 Eigenvalues --- 0.01329 0.01643 0.01709 0.01868 0.01890 Eigenvalues --- 0.01942 0.02035 0.02104 0.02134 0.02161 Eigenvalues --- 0.02170 0.02204 0.02221 0.02229 0.02243 Eigenvalues --- 0.02279 0.02352 0.02379 0.02643 0.02656 Eigenvalues --- 0.02723 0.03319 0.03512 0.03746 0.03905 Eigenvalues --- 0.04157 0.04634 0.04900 0.05324 0.05457 Eigenvalues --- 0.05566 0.05593 0.05894 0.06181 0.06371 Eigenvalues --- 0.07136 0.07967 0.08241 0.08786 0.11428 Eigenvalues --- 0.11656 0.12266 0.13240 0.13623 0.13889 Eigenvalues --- 0.14338 0.15115 0.15356 0.15513 0.15567 Eigenvalues --- 0.15717 0.15848 0.15954 0.16028 0.16390 Eigenvalues --- 0.17223 0.17650 0.18028 0.19372 0.20253 Eigenvalues --- 0.20666 0.20997 0.21856 0.21998 0.22277 Eigenvalues --- 0.22759 0.22993 0.23249 0.23700 0.23934 Eigenvalues --- 0.24543 0.24637 0.24963 0.25751 0.27015 Eigenvalues --- 0.27418 0.28360 0.29171 0.29810 0.30062 Eigenvalues --- 0.30592 0.31739 0.32055 0.33303 0.33818 Eigenvalues --- 0.34283 0.34549 0.34693 0.34777 0.35143 Eigenvalues --- 0.35300 0.35424 0.35504 0.35513 0.35528 Eigenvalues --- 0.35718 0.35816 0.35893 0.36077 0.36366 Eigenvalues --- 0.36874 0.37688 0.38022 0.38809 0.39893 Eigenvalues --- 0.41716 0.42622 0.43137 0.43577 0.44685 Eigenvalues --- 0.45188 0.45978 0.46206 0.47089 0.47519 Eigenvalues --- 0.47768 0.48141 0.48420 0.48882 0.49782 Eigenvalues --- 0.51158 0.52296 0.53113 0.53847 0.59937 Eigenvalues --- 0.63017 0.63913 1.26929 Eigenvalue 1 is 9.44D-09 Eigenvector: D19 D18 D17 D13 D16 1 -0.41613 -0.40544 -0.38644 0.21494 -0.18871 D15 D14 D12 D57 D60 1 -0.17802 -0.15902 0.14945 0.13805 0.13654 Eigenvalue 2 is 7.31D-06 Eigenvector: D106 D101 D105 D58 D59 1 -0.26780 0.26702 -0.24740 0.22293 0.20301 D57 D102 D13 D17 D50 1 0.19924 0.19812 -0.18849 0.18838 -0.17782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 130 129 128 127 126 RFO step: Lambda=-2.77549006D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11224 0.18725 0.60784 0.01329 0.07938 Iteration 1 RMS(Cart)= 0.00007858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 -0.00001 -0.00001 3.27559 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49450 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00001 0.00001 2.60715 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00001 0.00001 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 -0.00001 -0.00001 2.84680 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06383 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78677 R32 2.71266 0.00000 0.00000 -0.00001 -0.00001 2.71265 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 -0.00001 -0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64393 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11267 0.00000 0.00000 -0.00002 -0.00002 2.11266 A5 2.25582 0.00000 0.00000 0.00002 0.00002 2.25584 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00001 0.00001 1.95775 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 -0.00001 2.14435 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 -0.00001 -0.00001 1.95450 A16 1.90091 0.00000 0.00000 0.00001 0.00001 1.90092 A17 1.86004 0.00000 0.00000 -0.00002 -0.00002 1.86002 A18 1.93122 0.00000 0.00000 0.00001 0.00001 1.93123 A19 1.91787 0.00000 0.00000 -0.00001 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 -0.00001 -0.00001 1.91365 A22 1.92944 0.00000 0.00000 -0.00001 -0.00001 1.92943 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86953 A24 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00001 0.00000 1.92750 A27 1.94403 0.00000 0.00000 -0.00001 -0.00001 1.94402 A28 1.92666 0.00000 0.00000 -0.00001 -0.00001 1.92665 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00001 0.00001 1.88992 A33 1.92272 0.00000 0.00000 0.00001 0.00001 1.92273 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 -0.00001 1.92873 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00001 0.00001 2.14618 A41 2.15218 0.00000 0.00000 -0.00001 -0.00001 2.15217 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00001 0.00001 2.20846 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07935 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08800 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09835 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08799 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 -0.00001 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06209 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10239 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00002 0.00002 3.14143 A85 3.14200 0.00000 0.00000 0.00003 0.00004 3.14203 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12768 0.00000 0.00000 0.00002 0.00002 3.12771 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11299 0.00000 0.00000 0.00000 0.00000 -3.11299 D5 1.26202 0.00000 0.00000 0.00002 0.00002 1.26204 D6 -0.85160 0.00000 0.00000 0.00002 0.00002 -0.85158 D7 -2.95250 0.00000 0.00000 0.00002 0.00002 -2.95248 D8 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D9 3.08652 0.00000 0.00000 -0.00003 -0.00003 3.08649 D10 -0.00620 0.00000 0.00000 -0.00002 -0.00002 -0.00622 D11 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D12 -3.08116 0.00000 0.00000 0.00002 0.00002 -3.08114 D13 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0.00000 0.00000 0.00000 0.00000 -3.11593 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00001 0.00001 0.00617 D92 -3.13144 0.00000 0.00000 0.00001 0.00001 -3.13143 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00001 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00001 0.00001 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00005 0.00005 -3.10950 D102 0.02705 0.00000 0.00000 0.00003 0.00004 0.02708 D103 0.00171 0.00000 0.00000 0.00001 0.00001 0.00172 D104 3.13831 0.00000 0.00000 -0.00001 -0.00001 3.13830 D105 -0.02230 0.00000 0.00000 -0.00004 -0.00004 -0.02235 D106 3.10857 0.00000 0.00000 -0.00004 -0.00004 3.10852 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13922 D110 -0.00037 0.00000 0.00000 -0.00002 -0.00002 -0.00039 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14045 D114 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 D115 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14032 0.00000 0.00000 0.00001 0.00001 -3.14031 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 -0.00001 -0.00001 3.13179 D122 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-2.096376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992883 7.927272 6.676622 2 9 0 -2.008286 10.811903 2.835741 3 9 0 2.410728 9.471343 -0.001184 4 8 0 1.072919 8.393571 4.469788 5 7 0 1.117517 11.168618 5.085067 6 7 0 2.150356 10.905405 5.917391 7 7 0 2.702124 12.547766 4.464202 8 7 0 -0.511215 7.358209 6.485982 9 7 0 3.789658 4.282770 11.979287 10 6 0 3.071483 11.756961 5.506454 11 6 0 1.466725 12.143048 4.227396 12 6 0 -0.105050 10.395887 5.144844 13 6 0 -0.064703 9.168930 4.192734 14 6 0 -1.365166 8.318959 4.371631 15 6 0 -1.373245 7.103674 3.433112 16 6 0 -1.499164 7.858949 5.799868 17 6 0 -2.209184 7.235662 8.040167 18 6 0 -0.890803 7.007313 7.765123 19 6 0 2.997941 4.745159 11.268944 20 6 0 0.109881 6.429522 8.681369 21 6 0 -0.108255 6.399143 10.064160 22 6 0 0.832947 5.844470 10.916433 23 6 0 2.017702 5.317036 10.389924 24 6 0 2.251520 5.349754 9.010879 25 6 0 1.300884 5.903249 8.167499 26 6 0 0.061670 9.652629 2.750721 27 6 0 1.187189 9.326312 1.996254 28 6 0 1.312136 9.800943 0.700788 29 6 0 0.351411 10.601414 0.105486 30 6 0 -0.777126 10.933150 0.846804 31 6 0 -0.900423 10.457859 2.141090 32 1 0 4.041805 11.813946 5.979103 33 1 0 0.798974 12.522066 3.467202 34 1 0 0.906237 7.948023 5.319913 35 1 0 -2.219996 8.956272 4.135293 36 1 0 -2.757657 7.022012 8.945396 37 1 0 -1.011471 6.826353 10.485634 38 1 0 0.658391 5.826418 11.985998 39 1 0 3.170366 4.941360 8.605970 40 1 0 1.475796 5.924960 7.098361 41 1 0 1.960860 8.706641 2.429121 42 1 0 0.483755 10.955300 -0.909644 43 1 0 -1.560751 11.556298 0.432852 44 1 0 -0.945994 11.045292 4.899826 45 1 0 -0.211117 10.061014 6.177036 46 1 0 -0.493694 6.482317 3.614248 47 1 0 -2.269526 6.501813 3.599548 48 1 0 -1.364632 7.426038 2.389523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903355 0.000000 3 F 8.727901 5.419679 0.000000 4 O 4.649547 4.244085 4.789668 0.000000 5 N 5.471266 3.867474 5.515713 2.842789 0.000000 6 N 5.991545 5.176833 6.095396 3.092852 1.352331 7 N 7.660083 5.277601 5.430374 4.462251 2.190549 8 N 2.553203 5.243422 7.422022 2.765230 4.374306 9 N 9.348984 12.643186 13.128382 8.981756 10.103738 10 C 7.267210 5.816347 5.999560 4.047385 2.083674 11 C 6.607539 3.972952 5.090190 3.777885 1.344269 12 C 4.096337 3.021147 5.802200 2.419211 1.447535 13 C 4.035548 2.884146 4.879361 1.404324 2.488505 14 C 2.848835 2.997887 5.891254 2.441200 3.846201 15 C 3.717781 3.809342 5.631936 2.953346 5.045456 16 C 1.733367 4.214877 7.179086 2.944579 4.279237 17 C 1.718069 6.317904 9.539664 4.986036 5.938662 18 C 2.539665 6.326332 8.791307 4.078866 5.341583 19 C 8.191778 11.531981 12.235089 7.952681 9.112472 20 C 3.986152 7.606791 9.483317 4.745772 6.033884 21 C 4.704430 8.679435 10.821037 6.055569 7.002983 22 C 6.078736 9.901796 11.611975 6.936478 7.901415 23 C 6.760762 10.171913 11.197672 6.738375 7.949393 24 C 6.292544 9.279727 9.911111 5.592444 7.110355 25 C 4.975521 7.967002 8.982785 4.463938 6.104025 26 C 5.264964 2.373996 3.622695 2.358611 2.976947 27 C 6.429320 3.622537 2.346879 2.646022 3.597182 28 C 7.599633 4.074956 1.344732 4.030296 4.596773 29 C 7.843160 3.614798 2.351430 4.943913 5.069997 30 C 6.923269 2.342290 3.608099 4.795638 4.648440 31 C 5.599403 1.354713 4.065252 3.684860 3.639267 32 H 8.067193 6.891184 6.626616 4.774022 3.125254 33 H 6.766882 3.347255 4.892276 4.257311 2.133255 34 H 4.128465 4.781983 5.735684 0.974171 3.236051 35 H 2.848605 2.275307 6.230517 3.357351 4.115281 36 H 2.454009 7.228603 10.618508 6.048599 6.863924 37 H 4.432447 8.683266 11.343755 6.556772 7.249413 38 H 6.777527 10.756088 12.651036 7.953334 8.739151 39 H 7.115032 9.725083 9.756069 5.781440 7.442425 40 H 4.914896 7.361451 7.990899 3.628463 5.628292 41 H 6.571777 4.511273 2.587186 2.247393 3.718416 42 H 8.877353 4.500971 2.596276 5.987308 6.031892 43 H 7.362438 2.555051 4.506448 5.765060 5.382055 44 H 4.131442 2.333106 6.145307 3.360441 2.075475 45 H 3.541280 3.867545 6.737372 2.709947 2.045592 46 H 4.208559 4.652459 5.517363 2.615170 5.169210 47 H 3.467501 4.385034 6.609701 3.938020 5.954653 48 H 4.613204 3.475267 4.914478 3.347428 5.237741 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471002 6.429981 0.000000 9 N 9.126511 11.223609 7.624450 0.000000 10 C 1.320035 1.359444 5.757102 9.913470 0.000000 11 C 2.203450 1.321395 5.648729 11.281480 2.088133 12 C 2.437887 3.601956 3.345311 9.962357 3.474716 13 C 3.300950 4.375564 2.955854 9.968002 4.273105 14 C 4.630115 5.868068 2.474420 10.036905 5.726389 15 C 5.748093 6.878221 3.182437 10.375460 6.760728 16 C 4.755386 6.435824 1.302895 8.885151 6.014266 17 C 6.081018 8.070126 2.305126 7.760306 7.399141 18 C 5.278057 7.382536 1.379644 6.862144 6.584866 19 C 8.204033 10.357253 6.482201 1.159831 9.076181 20 C 5.642397 7.870016 2.463320 5.387538 6.872611 21 C 6.527129 8.778572 3.726330 4.831198 7.719432 22 C 7.234573 9.489957 4.871044 3.508662 8.320845 23 C 7.158982 9.373691 5.079623 2.595305 8.150544 24 C 6.359651 8.525649 4.247553 3.509383 7.348853 25 C 5.550329 7.734824 2.868468 4.832150 6.669493 26 C 3.994979 4.276662 4.420943 11.309276 4.591433 27 C 4.335498 4.331693 5.188031 11.483515 4.666918 28 C 5.397721 4.862138 6.539116 12.798160 5.478662 29 C 6.091539 5.320953 7.209247 13.882865 6.156665 30 C 5.855064 5.272356 6.682159 13.748282 6.099409 31 C 4.875243 4.768953 5.351392 12.526720 5.365573 32 H 2.099247 2.151317 6.390659 9.632466 1.080820 33 H 3.231601 2.148638 6.123320 12.218256 3.147733 34 H 3.263574 5.011496 1.927893 8.129911 4.385327 35 H 5.106365 6.101990 3.316546 10.930956 6.141961 36 H 6.952564 8.967958 3.347871 7.718503 8.259839 37 H 6.892363 9.098517 4.065752 5.634861 8.110096 38 H 8.052954 10.292269 5.827910 3.491093 9.109273 39 H 6.621081 8.673575 4.887694 3.492353 7.487936 40 H 5.162805 7.232167 2.525356 5.645723 6.252409 41 H 4.127772 4.409679 4.938376 10.682734 4.473021 42 H 7.027692 6.027879 8.283980 14.885436 6.964575 43 H 6.654032 5.950369 7.440824 14.657805 6.873084 44 H 3.262267 3.969378 4.037264 10.875517 4.124874 45 H 2.521302 4.195797 2.736908 9.113749 3.755180 46 H 5.644393 6.908353 3.002391 9.651890 6.641746 47 H 6.655777 7.875181 3.486628 10.576289 7.731704 48 H 6.075112 6.861115 4.184961 11.331832 6.939111 11 12 13 14 15 11 C 0.000000 12 C 2.522848 0.000000 13 C 3.345422 1.553564 0.000000 14 C 4.760679 2.549387 1.563860 0.000000 15 C 5.838802 3.921353 2.560194 1.535514 0.000000 16 C 5.442671 2.967939 2.521231 1.506462 2.487536 17 C 7.220247 4.774651 4.810308 3.917149 4.684140 18 C 6.667025 4.354963 4.256406 3.668954 4.359858 19 C 10.327476 8.891787 8.889448 8.909639 9.277399 20 C 7.370433 5.318389 5.261434 4.931489 5.495303 21 C 8.339113 6.338268 6.492092 6.137622 6.787294 22 C 9.209613 7.409890 7.554200 7.334114 7.902719 23 C 9.212750 7.603398 7.588060 7.528292 7.942785 24 C 8.345445 6.779610 6.570047 6.589326 6.879437 25 C 7.381531 5.594362 5.322430 5.229922 5.568340 26 C 3.218219 2.512380 1.526217 2.538087 3.003633 27 C 3.604183 3.567561 2.533087 3.629282 3.682459 28 C 4.236310 4.702341 3.806418 4.779049 4.685310 29 C 4.539901 5.064161 4.350949 5.133832 5.126570 30 C 4.234043 4.383319 3.849061 4.427662 4.659317 31 C 3.577139 3.107893 2.563008 3.125091 3.625388 32 H 3.131744 4.461311 5.201023 6.635830 7.615216 33 H 1.080482 2.855238 3.537776 4.813274 5.837695 34 H 4.371038 2.654315 1.924544 2.489197 3.077172 35 H 4.874006 2.750396 2.166520 1.092134 2.154568 36 H 8.144319 5.732673 5.869331 4.953829 5.684060 37 H 8.577543 6.487466 6.781197 6.303492 7.067239 38 H 10.037386 8.262220 8.510595 8.263542 8.883175 39 H 8.598756 7.242900 6.914815 7.064619 7.216541 40 H 6.848878 5.128790 4.619431 4.608400 4.789619 41 H 3.909841 3.807452 2.725243 3.871187 3.833244 42 H 5.363409 6.108720 5.433801 6.185521 6.094506 43 H 4.889627 5.066407 4.698340 5.102215 5.372391 44 H 2.734674 1.090388 2.190294 2.808485 4.227310 45 H 3.309246 1.090326 2.180528 2.761534 4.198277 46 H 6.021882 4.220165 2.781469 2.169412 1.092019 47 H 6.795388 4.715581 3.510930 2.171636 1.092362 48 H 5.800392 4.242445 2.824723 2.173951 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431369 0.000000 18 C 2.226570 1.365987 0.000000 19 C 7.735013 6.613755 5.702318 0.000000 20 C 3.596573 2.537532 1.474693 4.227707 0.000000 21 C 4.716974 3.034833 2.503561 3.719627 1.400220 22 C 5.972947 4.411676 3.775483 2.453558 2.420871 23 C 6.316508 5.202793 4.266851 1.435475 2.792233 24 C 5.538436 4.939313 3.764785 2.453882 2.420969 25 C 4.155803 3.756609 2.486836 3.720233 1.399826 26 C 3.866625 6.243136 5.748838 10.259877 6.750062 27 C 4.882328 7.241205 6.555583 10.499932 7.364968 28 C 6.138027 8.535037 7.909624 11.835912 8.746518 29 C 6.585722 8.991335 8.551649 12.881096 9.539853 30 C 5.874087 8.213810 7.955392 12.695013 9.080191 31 C 4.527636 6.847957 6.598190 11.452070 7.747482 32 H 6.810027 8.017702 7.115070 8.890434 7.194046 33 H 5.698020 7.609671 7.193051 11.233117 8.048695 34 H 2.454434 4.196795 3.177002 7.072802 3.773515 35 H 2.120030 4.267160 4.329072 9.790266 5.699088 36 H 3.489787 1.079772 2.208711 6.611342 2.939988 37 H 4.822914 2.753609 2.729192 4.584793 2.161083 38 H 6.859623 5.077257 4.648688 2.675216 3.403699 39 H 6.179890 5.875671 4.633387 2.675753 3.403950 40 H 3.778462 4.022936 2.686419 4.593759 2.150865 41 H 4.904313 7.144011 6.284316 9.742245 6.906664 42 H 7.650942 10.059163 9.629517 13.899820 10.611786 43 H 6.517595 8.772662 8.654727 13.586544 9.854587 44 H 3.356912 5.096143 4.951591 9.788358 6.059726 45 H 2.578840 3.930159 3.508431 8.030186 4.422948 46 H 2.771826 4.806162 4.202747 8.590902 5.103215 47 H 2.697533 4.501252 4.416834 9.468457 5.611748 48 H 3.440344 5.716580 5.412663 10.250037 6.538697 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407649 1.399658 0.000000 24 C 2.789114 2.426567 1.399109 0.000000 25 C 2.414313 2.789096 2.407623 1.386130 0.000000 26 C 8.006275 9.042997 8.998937 7.905679 6.703357 27 C 8.679724 9.582187 9.339044 8.133313 7.057943 28 C 10.062927 10.965523 10.699655 9.473813 8.422822 29 C 10.818759 11.821039 11.682074 10.511725 9.379249 30 C 10.293894 11.396685 11.420287 10.344039 9.121985 31 C 8.937323 10.064521 10.148240 9.122581 7.868153 32 H 7.951779 8.385025 8.109388 7.360881 6.872996 33 H 9.046165 10.004123 10.065875 9.180648 8.133477 34 H 5.092750 5.979243 5.819146 4.709991 3.527831 35 H 6.793366 8.061490 8.385853 7.534770 6.162485 36 H 2.942606 4.261928 5.272349 5.281344 4.281181 37 H 1.084411 2.133439 3.385718 3.873288 3.401890 38 H 2.146910 1.083866 2.157463 3.408314 3.872937 39 H 3.873088 3.408427 2.156910 1.083981 2.147662 40 H 3.395590 3.872649 3.390815 2.142507 1.083569 41 H 8.240122 9.027662 8.652574 7.394100 6.420558 42 H 11.896782 12.887925 12.720977 11.530998 10.420434 43 H 11.021256 12.176216 12.283200 11.253317 9.998534 44 H 6.997060 8.149401 8.469804 7.717772 6.493593 45 H 5.341312 6.428934 6.724685 6.024219 4.851299 46 H 6.461953 7.449075 7.319479 6.159750 4.928278 47 H 6.817099 7.974600 8.117464 7.144900 5.828574 48 H 7.844300 8.946446 8.938372 7.824951 6.542848 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825139 2.428871 1.384966 0.000000 30 C 2.442992 2.785982 2.380805 1.390395 0.000000 31 C 1.394871 2.378970 2.720556 2.394030 1.384298 32 H 5.561945 5.495475 6.274065 7.041919 7.094956 33 H 3.048054 3.539385 3.914192 3.897480 3.446046 34 H 3.196831 3.609061 4.993434 5.876952 5.635016 35 H 2.758251 4.039966 4.998525 5.055489 4.099278 36 H 7.296763 8.316380 9.605167 10.031073 9.209055 37 H 8.304719 9.118853 10.487638 11.129062 10.479874 38 H 10.014306 10.598296 11.982496 12.807865 12.337791 39 H 8.132896 8.176132 9.463639 10.594383 10.568297 40 H 5.898919 6.138728 7.481909 8.487270 8.321033 41 H 2.145984 1.081635 2.146037 3.402906 3.867511 42 H 3.908117 3.404800 2.147614 1.083162 2.162273 43 H 3.410091 3.868881 3.377357 2.162253 1.083392 44 H 2.752008 3.992004 4.927421 4.986580 4.058088 45 H 3.461333 4.469227 5.690099 6.121453 5.430687 46 H 3.332415 3.678529 4.771011 5.476548 5.248714 47 H 4.010314 4.743124 5.667042 5.990368 5.426012 48 H 2.668803 3.205853 3.956904 4.271375 3.876207 31 32 33 34 35 31 C 0.000000 32 H 6.402729 0.000000 33 H 2.984540 4.162575 0.000000 34 H 4.434886 5.021123 4.936184 0.000000 35 H 2.823629 7.125734 4.719684 3.491879 0.000000 36 H 7.845568 8.831433 8.538784 5.236959 5.212248 37 H 9.101186 8.409549 9.218311 5.623204 6.806168 38 H 10.991013 9.131308 10.836114 6.999952 8.928307 39 H 9.423256 7.408932 9.460314 4.996446 8.072327 40 H 7.125175 6.520529 7.560768 2.753190 5.623833 41 H 3.366997 5.156361 4.121294 3.169292 4.522488 42 H 3.386794 7.800758 4.659496 6.930338 6.062819 43 H 2.135575 7.887707 3.963369 6.556603 4.571959 44 H 2.820954 5.160795 2.697811 3.633223 2.563513 45 H 4.113574 4.604269 3.797402 2.539266 3.069978 46 H 4.259173 7.388475 6.178283 2.649036 3.061382 47 H 4.433040 8.585682 6.758451 3.890585 2.512736 48 H 3.077198 7.833798 5.640221 3.743862 2.474061 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726954 2.457520 0.000000 39 H 6.291723 4.957227 4.303247 0.000000 40 H 4.747334 4.297980 4.956497 2.472230 0.000000 41 H 8.219746 8.790771 10.066083 7.334419 5.456632 42 H 11.095013 12.212137 13.879248 11.572911 9.508765 43 H 9.718834 11.123512 13.085538 11.529993 9.239134 44 H 5.986279 7.000356 8.945643 8.242445 6.075888 45 H 4.835723 5.446799 7.240987 6.598864 4.560862 46 H 5.817038 6.899449 8.476066 6.381000 4.040863 47 H 5.393234 7.007583 8.908502 7.555905 5.157701 48 H 6.714404 8.125968 9.936989 8.086040 5.700387 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950493 2.518631 0.000000 44 H 4.474760 5.983496 4.537942 0.000000 45 H 4.538577 7.176603 6.087121 1.772036 0.000000 46 H 3.518093 6.436504 6.083188 4.762145 4.410760 47 H 4.911958 6.909914 6.006509 4.907715 4.852670 48 H 3.563763 5.172691 4.574503 4.424464 4.755939 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774568 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319508 0.0729779 0.0655442 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4975133895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4550574686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000070 0.000020 -0.000026 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3212 2714. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002109 0.000002079 0.000001799 2 9 0.000001113 0.000001594 0.000002273 3 9 -0.000000434 -0.000001489 -0.000001375 4 8 0.000003279 -0.000000738 -0.000003172 5 7 0.000002828 -0.000000858 -0.000000687 6 7 0.000002907 -0.000002466 -0.000000676 7 7 0.000004182 -0.000003808 -0.000001393 8 7 -0.000000696 -0.000000903 0.000002133 9 7 -0.000000791 -0.000001275 -0.000001912 10 6 0.000001945 0.000001710 0.000000979 11 6 -0.000002435 0.000000067 0.000001316 12 6 0.000001490 -0.000000260 -0.000000464 13 6 -0.000002448 0.000001267 0.000001193 14 6 0.000000925 0.000001631 -0.000001389 15 6 -0.000003447 0.000001103 0.000001171 16 6 0.000001522 -0.000000971 0.000004809 17 6 -0.000000107 0.000001087 0.000001617 18 6 0.000000550 0.000001594 -0.000003955 19 6 0.000002737 -0.000006696 -0.000000970 20 6 -0.000000232 -0.000001481 -0.000000329 21 6 0.000000583 0.000000152 -0.000000141 22 6 -0.000003016 0.000001157 0.000000073 23 6 -0.000001345 0.000000032 -0.000001726 24 6 -0.000000455 -0.000001919 -0.000004469 25 6 -0.000000850 -0.000000374 -0.000000586 26 6 0.000000924 0.000002245 0.000001252 27 6 0.000000849 0.000000013 -0.000000296 28 6 -0.000004291 0.000001454 -0.000000129 29 6 0.000000482 0.000000672 0.000000048 30 6 0.000000708 0.000000960 0.000000607 31 6 -0.000001991 0.000001533 -0.000000173 32 1 0.000001877 -0.000002544 -0.000001061 33 1 0.000002220 0.000000326 0.000000592 34 1 0.000000301 -0.000001604 0.000002106 35 1 -0.000000835 0.000002130 0.000001047 36 1 0.000000424 0.000001163 0.000001452 37 1 0.000001225 -0.000000320 0.000000314 38 1 0.000000670 -0.000001536 -0.000000198 39 1 -0.000000446 -0.000002265 -0.000001570 40 1 -0.000000514 -0.000001108 -0.000000270 41 1 -0.000001448 -0.000000138 -0.000000576 42 1 -0.000001138 0.000000726 0.000000573 43 1 -0.000000128 0.000001785 0.000001366 44 1 0.000000561 0.000001555 -0.000000222 45 1 0.000000297 0.000000266 0.000000062 46 1 -0.000001650 0.000001214 0.000000145 47 1 -0.000001839 0.000001794 0.000000823 48 1 -0.000001951 0.000001442 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006696 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004454 RMS 0.000000961 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 DE= 6.05D-10 DEPred=-2.10D-11 R=-2.89D+01 Trust test=-2.89D+01 RLast= 3.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00018 0.00234 0.00255 0.00355 Eigenvalues --- 0.00519 0.00654 0.00822 0.00860 0.01236 Eigenvalues --- 0.01295 0.01487 0.01584 0.01794 0.01840 Eigenvalues --- 0.01958 0.02056 0.02067 0.02099 0.02125 Eigenvalues --- 0.02154 0.02180 0.02211 0.02222 0.02249 Eigenvalues --- 0.02291 0.02352 0.02408 0.02411 0.02702 Eigenvalues --- 0.02725 0.02797 0.03409 0.03847 0.04351 Eigenvalues --- 0.04589 0.04762 0.04937 0.05444 0.05519 Eigenvalues --- 0.05656 0.05751 0.05815 0.06333 0.07178 Eigenvalues --- 0.07422 0.07880 0.08231 0.08926 0.11644 Eigenvalues --- 0.11825 0.12026 0.13250 0.13718 0.14557 Eigenvalues --- 0.14813 0.15105 0.15460 0.15577 0.15703 Eigenvalues --- 0.15737 0.15899 0.15986 0.16032 0.16991 Eigenvalues --- 0.17105 0.17608 0.17987 0.18874 0.20322 Eigenvalues --- 0.20428 0.21370 0.21478 0.21970 0.22171 Eigenvalues --- 0.22495 0.22939 0.23209 0.23538 0.23693 Eigenvalues --- 0.24551 0.24731 0.25160 0.26498 0.27089 Eigenvalues --- 0.28150 0.28590 0.28986 0.29587 0.30265 Eigenvalues --- 0.31186 0.31381 0.33229 0.33452 0.34069 Eigenvalues --- 0.34282 0.34580 0.34693 0.34808 0.35107 Eigenvalues --- 0.35345 0.35457 0.35468 0.35524 0.35595 Eigenvalues --- 0.35648 0.35718 0.35986 0.36293 0.36623 Eigenvalues --- 0.36759 0.37902 0.38294 0.38960 0.40003 Eigenvalues --- 0.41728 0.42386 0.42549 0.43347 0.44389 Eigenvalues --- 0.45131 0.45563 0.46239 0.46798 0.47438 Eigenvalues --- 0.47652 0.48120 0.48574 0.48685 0.49472 Eigenvalues --- 0.50069 0.52596 0.52904 0.53662 0.59850 Eigenvalues --- 0.62961 0.64991 1.27140 Eigenvalue 1 is 9.88D-08 Eigenvector: D106 D13 D101 D102 D52 1 0.25490 0.25187 -0.23399 -0.20081 0.19993 D50 D105 D63 D12 D21 1 0.19917 0.18258 -0.17817 0.16769 -0.14562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 131 130 129 128 127 RFO step: Lambda=-4.60764240D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00938 0.11268 0.34285 0.53350 0.00160 Iteration 1 RMS(Cart)= 0.00008469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00001 0.00000 0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00001 0.00000 0.00001 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49450 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49707 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60715 0.00000 -0.00001 0.00000 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 -0.00001 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84680 0.00000 0.00001 0.00000 0.00001 2.84681 R25 2.06383 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71265 0.00000 0.00001 0.00000 0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00001 0.00000 0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 -0.00001 1.56327 A2 1.86093 0.00000 0.00000 0.00000 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-0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-7.904676D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992862 7.927268 6.676624 2 9 0 -2.008223 10.811958 2.835780 3 9 0 2.410652 9.471184 -0.001259 4 8 0 1.072975 8.393604 4.469798 5 7 0 1.117548 11.168687 5.085044 6 7 0 2.150433 10.905490 5.917316 7 7 0 2.702069 12.547924 4.464158 8 7 0 -0.511179 7.358235 6.486014 9 7 0 3.789585 4.282680 11.979331 10 6 0 3.071502 11.757109 5.506375 11 6 0 1.466672 12.143167 4.227399 12 6 0 -0.105003 10.395930 5.144845 13 6 0 -0.064653 9.168965 4.192752 14 6 0 -1.365119 8.319003 4.371661 15 6 0 -1.373236 7.103714 3.433145 16 6 0 -1.499120 7.858983 5.799899 17 6 0 -2.209177 7.235632 8.040164 18 6 0 -0.890791 7.007299 7.765131 19 6 0 2.997882 4.745056 11.268965 20 6 0 0.109874 6.429484 8.681380 21 6 0 -0.108307 6.399049 10.064161 22 6 0 0.832873 5.844352 10.916440 23 6 0 2.017655 5.316960 10.389942 24 6 0 2.251521 5.349744 9.010904 25 6 0 1.300901 5.903259 8.167521 26 6 0 0.061710 9.652650 2.750732 27 6 0 1.187200 9.326289 1.996241 28 6 0 1.312098 9.800850 0.700744 29 6 0 0.351366 10.601306 0.105440 30 6 0 -0.777136 10.933098 0.846789 31 6 0 -0.900394 10.457866 2.141100 32 1 0 4.041842 11.814121 5.978985 33 1 0 0.798877 12.522187 3.467247 34 1 0 0.906313 7.948072 5.319937 35 1 0 -2.219945 8.956328 4.135336 36 1 0 -2.757658 7.021952 8.945382 37 1 0 -1.011543 6.826225 10.485624 38 1 0 0.658283 5.826244 11.986000 39 1 0 3.170391 4.941387 8.606009 40 1 0 1.475849 5.925021 7.098391 41 1 0 1.960877 8.706625 2.429106 42 1 0 0.483672 10.955137 -0.909714 43 1 0 -1.560768 11.556239 0.432839 44 1 0 -0.945956 11.045320 4.899813 45 1 0 -0.211071 10.061071 6.177042 46 1 0 -0.493656 6.482383 3.614231 47 1 0 -2.269489 6.501830 3.599644 48 1 0 -1.364698 7.426069 2.389553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903370 0.000000 3 F 8.727873 5.419679 0.000000 4 O 4.649579 4.244082 4.789666 0.000000 5 N 5.471325 3.867414 5.515806 2.842815 0.000000 6 N 5.991647 5.176778 6.095448 3.092862 1.352332 7 N 7.660137 5.277503 5.430580 4.462326 2.190548 8 N 2.553210 5.243429 7.422018 2.765259 4.374358 9 N 9.348974 12.643203 13.128464 8.981802 10.103864 10 C 7.267301 5.816270 5.999684 4.047439 2.083674 11 C 6.607567 3.972860 5.090397 3.777959 1.344267 12 C 4.096384 3.021110 5.802246 2.419221 1.447536 13 C 4.035572 2.884140 4.879364 1.404327 2.488509 14 C 2.848834 2.997889 5.891214 2.441209 3.846200 15 C 3.717739 3.809347 5.631861 2.953374 5.045471 16 C 1.733371 4.214884 7.179063 2.944599 4.279266 17 C 1.718070 6.317920 9.539654 4.986075 5.938751 18 C 2.539664 6.326341 8.791306 4.078902 5.341671 19 C 8.191769 11.531999 12.235157 7.952725 9.112605 20 C 3.986147 7.606803 9.483339 4.745814 6.033994 21 C 4.704415 8.679455 10.821083 6.055624 7.003126 22 C 6.078719 9.901818 11.612039 6.936536 7.901567 23 C 6.760748 10.171925 11.197726 6.738417 7.949519 24 C 6.292539 9.279728 9.911138 5.592468 7.110441 25 C 4.975519 7.967000 8.982795 4.463959 6.104098 26 C 5.264976 2.373995 3.622694 2.358610 2.976941 27 C 6.429320 3.622536 2.346878 2.646022 3.597220 28 C 7.599614 4.074954 1.344734 4.030296 4.596838 29 C 7.843137 3.614801 2.351430 4.943914 5.070051 30 C 6.923253 2.342292 3.608098 4.795637 4.648455 31 C 5.599404 1.354713 4.065251 3.684860 3.639253 32 H 8.067303 6.891107 6.626723 4.774071 3.125254 33 H 6.766879 3.347154 4.892543 4.257397 2.133255 34 H 4.128510 4.781987 5.735680 0.974172 3.236071 35 H 2.848597 2.275311 6.230484 3.357357 4.115257 36 H 2.454013 7.228626 10.618500 6.048639 6.864025 37 H 4.432426 8.683292 11.343806 6.556833 7.249571 38 H 6.777510 10.756121 12.651117 7.953402 8.739326 39 H 7.115033 9.725080 9.756092 5.781453 7.442488 40 H 4.914902 7.361438 7.990879 3.628459 5.628320 41 H 6.571783 4.511270 2.587184 2.247393 3.718462 42 H 8.877319 4.500973 2.596279 5.987309 6.031959 43 H 7.362416 2.555053 4.506448 5.765058 5.382062 44 H 4.131480 2.333045 6.145342 3.360445 2.075471 45 H 3.541336 3.867508 6.737418 2.709963 2.045605 46 H 4.208560 4.652431 5.517218 2.615166 5.169208 47 H 3.467412 4.385083 6.609636 3.938026 5.954661 48 H 4.613144 3.475268 4.914442 3.347506 5.237787 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471086 6.430064 0.000000 9 N 9.126689 11.223849 7.624444 0.000000 10 C 1.320036 1.359443 5.757202 9.913723 0.000000 11 C 2.203450 1.321396 5.648788 11.281650 2.088133 12 C 2.437900 3.601953 3.345340 9.962422 3.474723 13 C 3.300946 4.375589 2.955871 9.968036 4.273121 14 C 4.630127 5.868079 2.474424 10.036908 5.726409 15 C 5.748117 6.878264 3.182441 10.375464 6.760774 16 C 4.755442 6.435866 1.302893 8.885141 6.014327 17 C 6.081163 8.070230 2.305128 7.760291 7.399285 18 C 5.278196 7.382655 1.379639 6.862139 6.585016 19 C 8.204222 10.357492 6.482194 1.159830 9.076439 20 C 5.642566 7.870180 2.463314 5.387534 6.872807 21 C 6.527345 8.778776 3.726323 4.831196 7.719676 22 C 7.234799 9.490190 4.871037 3.508661 8.321115 23 C 7.159167 9.373909 5.079612 2.595309 8.150787 24 C 6.359781 8.525825 4.247542 3.509391 7.349042 25 C 5.550445 7.734969 2.868459 4.832155 6.669654 26 C 3.994950 4.276674 4.420958 11.309318 4.591423 27 C 4.335496 4.331787 5.188042 11.483575 4.666961 28 C 5.397746 4.862276 6.539117 12.798229 5.478736 29 C 6.091558 5.321048 7.209245 13.882928 6.156714 30 C 5.855055 5.272371 6.682157 13.748327 6.099406 31 C 4.875215 4.768929 5.351399 12.526756 5.365545 32 H 2.099248 2.151316 6.390774 9.632777 1.080819 33 H 3.231602 2.148636 6.123364 12.218404 3.147732 34 H 3.263589 5.011560 1.927933 8.129938 4.385380 35 H 5.106358 6.101960 3.316544 10.930951 6.141949 36 H 6.952726 8.968074 3.347872 7.718475 8.259999 37 H 6.892600 9.098726 4.065745 5.634857 8.110351 38 H 8.053209 10.292529 5.827906 3.491086 9.109573 39 H 6.621171 8.673734 4.887688 3.492363 7.488095 40 H 5.162855 7.232264 2.525349 5.645727 6.252509 41 H 4.127778 4.409805 4.938392 10.682803 4.473089 42 H 7.027724 6.027998 8.283973 14.885504 6.964641 43 H 6.654020 5.950357 7.440819 14.657845 6.873067 44 H 3.262283 3.969345 4.037283 10.875580 4.124868 45 H 2.521349 4.195806 2.736942 9.113815 3.755213 46 H 5.644403 6.908388 3.002426 9.651930 6.641784 47 H 6.655790 7.875216 3.486577 10.576207 7.731738 48 H 6.075165 6.861194 4.184984 11.331874 6.939190 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345450 1.553561 0.000000 14 C 4.760682 2.549379 1.563860 0.000000 15 C 5.838836 3.921353 2.560205 1.535514 0.000000 16 C 5.442694 2.967955 2.521244 1.506465 2.487529 17 C 7.220315 4.774715 4.810337 3.917147 4.684103 18 C 6.667107 4.355018 4.256430 3.668950 4.359834 19 C 10.327647 8.891857 8.889481 8.909639 9.277392 20 C 7.370550 5.318453 5.261463 4.931486 5.495286 21 C 8.339259 6.338355 6.492132 6.137618 6.787265 22 C 9.209779 7.409979 7.554243 7.334112 7.902697 23 C 9.212905 7.603463 7.588090 7.528288 7.942774 24 C 8.345567 6.779647 6.570060 6.589321 6.879438 25 C 7.381632 5.594393 5.322439 5.229917 5.568341 26 C 3.218251 2.512376 1.526217 2.538083 3.003636 27 C 3.604300 3.567580 2.533090 3.629267 3.682440 28 C 4.236466 4.702375 3.806421 4.779016 4.685251 29 C 4.540021 5.064193 4.350953 5.133797 5.126502 30 C 4.234085 4.383332 3.849060 4.427634 4.659265 31 C 3.577134 3.107888 2.563007 3.125078 3.625368 32 H 3.131745 4.461321 5.201037 6.635855 7.615268 33 H 1.080481 2.855223 3.537815 4.813273 5.837729 34 H 4.371094 2.654322 1.924552 2.489221 3.077218 35 H 4.873969 2.750371 2.166517 1.092135 2.154569 36 H 8.144395 5.732746 5.869364 4.953829 5.684018 37 H 8.577692 6.487567 6.781244 6.303487 7.067197 38 H 10.037574 8.262327 8.510648 8.263544 8.883149 39 H 8.598867 7.242921 6.914822 7.064619 7.216559 40 H 6.848943 5.128788 4.619421 4.608395 4.789638 41 H 3.909977 3.807472 2.725248 3.871178 3.833240 42 H 5.363547 6.108759 5.433804 6.185479 6.094423 43 H 4.889639 5.066416 4.698338 5.102185 5.372335 44 H 2.734627 1.090390 2.190283 2.808460 4.227285 45 H 3.309237 1.090326 2.180527 2.761527 4.198280 46 H 6.021905 4.220151 2.781447 2.169405 1.092019 47 H 6.795415 4.715576 3.510938 2.171638 1.092362 48 H 5.800461 4.242468 2.824771 2.173956 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431365 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735002 6.613743 5.702313 0.000000 20 C 3.596562 2.537525 1.474690 4.227705 0.000000 21 C 4.716959 3.034813 2.503555 3.719631 1.400219 22 C 5.972933 4.411654 3.775475 2.453567 2.420868 23 C 6.316493 5.202775 4.266841 1.435479 2.792226 24 C 5.538424 4.939305 3.764779 2.453883 2.420966 25 C 4.155792 3.756606 2.486832 3.720233 1.399824 26 C 3.866633 6.243156 5.748855 10.259916 6.750088 27 C 4.882327 7.241218 6.555597 10.499984 7.364997 28 C 6.138011 8.535034 7.909628 11.835971 8.746542 29 C 6.585704 8.991329 8.551649 12.881149 9.539872 30 C 5.874073 8.213808 7.955392 12.695053 9.080205 31 C 4.527635 6.847968 6.598199 11.452103 7.747500 32 H 6.810100 8.017871 7.115246 8.890749 7.194277 33 H 5.698028 7.609705 7.193106 11.233262 8.048784 34 H 2.454468 4.196843 3.177044 7.072828 3.773555 35 H 2.120029 4.267152 4.329062 9.790260 5.699079 36 H 3.489785 1.079773 2.208710 6.611319 2.939976 37 H 4.822898 2.753582 2.729185 4.584799 2.161083 38 H 6.859612 5.077236 4.648684 2.675225 3.403699 39 H 6.179883 5.875669 4.633386 2.675750 3.403950 40 H 3.778456 4.022941 2.686420 4.593755 2.150866 41 H 4.904317 7.144029 6.284336 9.742305 6.906700 42 H 7.650917 10.059149 9.629512 13.899877 10.611801 43 H 6.517579 8.772655 8.654723 13.586579 9.854597 44 H 3.356917 5.096200 4.951637 9.788426 6.059782 45 H 2.578857 3.930237 3.508500 8.030260 4.423023 46 H 2.771846 4.806171 4.202764 8.590931 5.103238 47 H 2.697490 4.501147 4.416739 9.468365 5.611652 48 H 3.440341 5.716539 5.412652 10.250068 6.538702 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399662 0.000000 24 C 2.789118 2.426576 1.399112 0.000000 25 C 2.414315 2.789100 2.407620 1.386128 0.000000 26 C 8.006314 9.043042 8.998970 7.905695 6.703367 27 C 8.679770 9.582243 9.339089 8.133338 7.057957 28 C 10.062971 10.965582 10.699703 9.473838 8.422832 29 C 10.818798 11.821091 11.682115 10.511745 9.379255 30 C 10.293924 11.396725 11.420316 10.344050 9.121986 31 C 8.937354 10.064558 10.148267 9.122592 7.868157 32 H 7.952069 8.385349 8.109684 7.361110 6.873190 33 H 9.046274 10.004254 10.066003 9.180754 8.133561 34 H 5.092798 5.979288 5.819174 4.710003 3.527846 35 H 6.793354 8.061480 8.385842 7.534760 6.162475 36 H 2.942573 4.261893 5.272321 5.281330 4.281173 37 H 1.084411 2.133436 3.385717 3.873291 3.401891 38 H 2.146912 1.083867 2.157467 3.408322 3.872941 39 H 3.873092 3.408435 2.156912 1.083982 2.147664 40 H 3.395592 3.872651 3.390811 2.142502 1.083568 41 H 8.240176 9.027727 8.652628 7.394132 6.420580 42 H 11.896819 12.887978 12.721021 11.531018 10.420438 43 H 11.021280 12.176250 12.283225 11.253325 9.998532 44 H 6.997141 8.149485 8.469865 7.717805 6.493618 45 H 5.341410 6.429031 6.724756 6.024262 4.851337 46 H 6.461968 7.449096 7.319505 6.159785 4.928313 47 H 6.816983 7.974487 8.117368 7.144828 5.828505 48 H 7.844291 8.946450 8.938393 7.824989 6.542881 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428871 1.384964 0.000000 30 C 2.442992 2.785981 2.380801 1.390396 0.000000 31 C 1.394872 2.378970 2.720554 2.394032 1.384297 32 H 5.561927 5.495502 6.274121 7.041951 7.094941 33 H 3.048122 3.539550 3.914411 3.897665 3.446131 34 H 3.196835 3.609063 4.993435 5.876955 5.635018 35 H 2.758250 4.039955 4.998497 5.055458 4.099251 36 H 7.296786 8.316395 9.605167 10.031070 9.209057 37 H 8.304764 9.118904 10.487687 11.129105 10.479909 38 H 10.014363 10.598366 11.982570 12.807932 12.337845 39 H 8.132906 8.176151 9.463659 10.594398 10.568305 40 H 5.898910 6.138719 7.481895 8.487253 8.321016 41 H 2.145982 1.081634 2.146037 3.402905 3.867508 42 H 3.908118 3.404801 2.147614 1.083161 2.162273 43 H 3.410090 3.868879 3.377354 2.162254 1.083392 44 H 2.751993 3.992011 4.927443 4.986602 4.058090 45 H 3.461331 4.469246 5.690131 6.121482 5.430696 46 H 3.332364 3.678446 4.770888 5.476422 5.248615 47 H 4.010337 4.743118 5.667002 5.990329 5.425998 48 H 2.668848 3.205887 3.956879 4.271320 3.876158 31 32 33 34 35 31 C 0.000000 32 H 6.402694 0.000000 33 H 2.984561 4.162573 0.000000 34 H 4.434891 5.021177 4.936246 0.000000 35 H 2.823617 7.125728 4.719638 3.491898 0.000000 36 H 7.845584 8.831624 8.538821 5.237006 5.212243 37 H 9.101223 8.409852 9.218417 5.623259 6.806153 38 H 10.991063 9.131668 10.836262 7.000005 8.928300 39 H 9.423263 7.409126 9.460416 4.996446 8.072322 40 H 7.125163 6.520651 7.560826 2.753181 5.623825 41 H 3.366996 5.156413 4.121467 3.169292 4.522482 42 H 3.386795 7.800808 4.659698 6.930340 6.062781 43 H 2.135573 7.887679 3.963409 6.556606 4.571930 44 H 2.820935 5.160794 2.697743 3.633228 2.563466 45 H 4.113568 4.604311 3.797376 2.539279 3.069951 46 H 4.259109 7.388520 6.178306 2.649074 3.061377 47 H 4.433057 8.585721 6.758483 3.890597 2.512763 48 H 3.077190 7.833882 5.640292 3.743946 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726916 2.457522 0.000000 39 H 6.291716 4.957231 4.303254 0.000000 40 H 4.747338 4.297981 4.956500 2.472230 0.000000 41 H 8.219765 8.790829 10.066160 7.334445 5.456629 42 H 11.095002 12.212179 13.879318 11.572927 9.508745 43 H 9.718831 11.123541 13.085586 11.529997 9.239115 44 H 5.986349 7.000454 8.945747 8.242463 6.075882 45 H 4.835810 5.446914 7.241101 6.598888 4.560866 46 H 5.817045 6.899455 8.476084 6.381047 4.040912 47 H 5.393120 7.007452 8.908380 7.555857 5.157664 48 H 6.714353 8.125940 9.936986 8.086099 5.700439 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474769 5.983524 4.537938 0.000000 45 H 4.538601 7.176637 6.087124 1.772037 0.000000 46 H 3.518025 6.436363 6.083091 4.762109 4.410767 47 H 4.911952 6.909859 6.006495 4.907695 4.852655 48 H 3.563823 5.172615 4.574437 4.424446 4.755961 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729767 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 3126.4896946019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472389477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000092 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3664 3662. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 0.000002163 0.000001854 2 9 0.000000249 0.000001545 0.000001354 3 9 -0.000001010 -0.000000655 -0.000000816 4 8 0.000000541 -0.000000638 0.000000212 5 7 0.000000395 -0.000001043 0.000000160 6 7 0.000002179 -0.000001068 0.000000013 7 7 0.000002240 -0.000001631 0.000000490 8 7 -0.000001188 -0.000000059 -0.000000826 9 7 0.000000603 -0.000003371 -0.000001610 10 6 0.000002023 -0.000001327 -0.000000923 11 6 0.000001771 -0.000000422 -0.000000565 12 6 0.000001464 0.000000049 0.000000631 13 6 -0.000000305 0.000000483 0.000000324 14 6 -0.000001050 0.000001701 0.000000351 15 6 -0.000001594 0.000001481 0.000000407 16 6 0.000000642 0.000000729 0.000000855 17 6 -0.000000408 0.000000592 0.000000879 18 6 0.000000052 0.000001201 0.000000678 19 6 -0.000001451 -0.000001994 -0.000001892 20 6 -0.000000495 0.000000009 -0.000000459 21 6 0.000000163 -0.000000404 0.000000345 22 6 0.000001383 -0.000001319 -0.000000443 23 6 0.000000176 -0.000001663 -0.000001324 24 6 -0.000000502 -0.000002253 -0.000000457 25 6 -0.000000159 -0.000000892 -0.000001225 26 6 -0.000000534 0.000000534 0.000000159 27 6 -0.000000516 -0.000000257 -0.000000693 28 6 -0.000001320 0.000000275 0.000000028 29 6 -0.000001437 0.000001220 0.000000733 30 6 0.000000027 0.000001474 0.000000146 31 6 -0.000000338 0.000001732 0.000000402 32 1 0.000002062 -0.000002631 -0.000000951 33 1 0.000001340 0.000000179 0.000000257 34 1 -0.000000281 -0.000000404 -0.000000437 35 1 -0.000000371 0.000001797 0.000000919 36 1 0.000000270 0.000001297 0.000000882 37 1 0.000001119 -0.000000123 0.000000230 38 1 0.000000818 -0.000001224 -0.000000656 39 1 -0.000001167 -0.000002165 -0.000001542 40 1 -0.000001045 -0.000000881 -0.000000915 41 1 -0.000001035 -0.000000735 -0.000000614 42 1 -0.000000949 0.000000824 0.000000311 43 1 0.000000088 0.000001746 0.000001338 44 1 0.000001657 0.000000985 0.000000939 45 1 0.000001145 0.000000582 0.000000266 46 1 -0.000001752 0.000000662 0.000000059 47 1 -0.000001903 0.000002145 0.000000749 48 1 -0.000001800 0.000001754 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003371 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001214 RMS 0.000000265 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 DE= -6.20D-10 DEPred=-7.90D-10 R= 7.84D-01 Trust test= 7.84D-01 RLast= 3.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00249 0.00340 0.00462 0.00508 Eigenvalues --- 0.00713 0.00936 0.00983 0.01311 0.01338 Eigenvalues --- 0.01377 0.01723 0.01840 0.01879 0.01984 Eigenvalues --- 0.02063 0.02094 0.02104 0.02137 0.02161 Eigenvalues --- 0.02180 0.02204 0.02218 0.02251 0.02310 Eigenvalues --- 0.02399 0.02438 0.02500 0.02630 0.02724 Eigenvalues --- 0.02941 0.03449 0.03885 0.04176 0.04468 Eigenvalues --- 0.04770 0.04918 0.05197 0.05435 0.05560 Eigenvalues --- 0.05644 0.05838 0.05870 0.06492 0.06802 Eigenvalues --- 0.07861 0.07984 0.08175 0.09013 0.11751 Eigenvalues --- 0.12367 0.12953 0.13487 0.14075 0.14819 Eigenvalues --- 0.15354 0.15527 0.15611 0.15619 0.15755 Eigenvalues --- 0.15897 0.15963 0.16013 0.16200 0.17391 Eigenvalues --- 0.17850 0.18135 0.18871 0.20152 0.20583 Eigenvalues --- 0.20933 0.21446 0.21889 0.22338 0.22701 Eigenvalues --- 0.22785 0.23282 0.23365 0.23819 0.24541 Eigenvalues --- 0.24740 0.25135 0.25420 0.26510 0.27878 Eigenvalues --- 0.28386 0.29436 0.29755 0.30970 0.31047 Eigenvalues --- 0.31696 0.32045 0.33536 0.33622 0.34143 Eigenvalues --- 0.34375 0.34594 0.34662 0.34893 0.35180 Eigenvalues --- 0.35409 0.35488 0.35508 0.35551 0.35681 Eigenvalues --- 0.35734 0.35895 0.36111 0.36356 0.36651 Eigenvalues --- 0.37468 0.38392 0.38783 0.39581 0.40573 Eigenvalues --- 0.42043 0.42847 0.43079 0.43910 0.44451 Eigenvalues --- 0.45425 0.46200 0.46528 0.47183 0.47572 Eigenvalues --- 0.47871 0.48513 0.48976 0.49686 0.50407 Eigenvalues --- 0.51228 0.52740 0.53552 0.53786 0.59445 Eigenvalues --- 0.63197 0.66098 1.27675 Eigenvalue 1 is 2.14D-07 Eigenvector: D62 D56 D60 D73 D50 1 -0.20505 -0.19169 -0.18983 -0.18214 -0.18163 D59 D54 D15 D61 D57 1 -0.18128 -0.17647 -0.17439 -0.17367 -0.16606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 132 131 130 129 128 RFO step: Lambda=-3.66048951D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.00587 0.00893 0.09183 0.31414 0.57923 Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 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0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00617 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10956 0.00000 0.00001 0.00000 0.00001 -3.10955 D102 0.02704 0.00000 0.00001 0.00000 0.00001 0.02705 D103 0.00170 0.00000 0.00001 0.00000 0.00001 0.00171 D104 3.13830 0.00000 0.00000 0.00000 0.00001 3.13831 D105 -0.02229 0.00000 -0.00001 0.00000 -0.00001 -0.02230 D106 3.10857 0.00000 -0.00001 0.00000 -0.00001 3.10856 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13179 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.471992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992868 7.927263 6.676623 2 9 0 -2.008226 10.811952 2.835784 3 9 0 2.410654 9.471204 -0.001261 4 8 0 1.072972 8.393587 4.469789 5 7 0 1.117556 11.168666 5.085044 6 7 0 2.150445 10.905456 5.917309 7 7 0 2.702076 12.547906 4.464168 8 7 0 -0.511188 7.358219 6.486007 9 7 0 3.789601 4.282734 11.979347 10 6 0 3.071514 11.757077 5.506372 11 6 0 1.466677 12.143155 4.227409 12 6 0 -0.104997 10.395914 5.144844 13 6 0 -0.064655 9.168953 4.192748 14 6 0 -1.365126 8.318998 4.371657 15 6 0 -1.373250 7.103716 3.433134 16 6 0 -1.499127 7.858972 5.799894 17 6 0 -2.209186 7.235620 8.040161 18 6 0 -0.890799 7.007287 7.765127 19 6 0 2.997894 4.745097 11.268976 20 6 0 0.109870 6.429481 8.681379 21 6 0 -0.108312 6.399044 10.064161 22 6 0 0.832874 5.844363 10.916443 23 6 0 2.017663 5.316983 10.389948 24 6 0 2.251529 5.349765 9.010910 25 6 0 1.300905 5.903269 8.167524 26 6 0 0.061707 9.652644 2.750729 27 6 0 1.187196 9.326287 1.996234 28 6 0 1.312098 9.800864 0.700743 29 6 0 0.351370 10.601332 0.105448 30 6 0 -0.777133 10.933116 0.846797 31 6 0 -0.900395 10.457868 2.141102 32 1 0 4.041857 11.814077 5.978976 33 1 0 0.798876 12.522186 3.467266 34 1 0 0.906311 7.948051 5.319925 35 1 0 -2.219949 8.956328 4.135336 36 1 0 -2.757668 7.021941 8.945378 37 1 0 -1.011555 6.826208 10.485623 38 1 0 0.658283 5.826255 11.986002 39 1 0 3.170405 4.941419 8.606019 40 1 0 1.475855 5.925032 7.098394 41 1 0 1.960870 8.706614 2.429091 42 1 0 0.483680 10.955176 -0.909701 43 1 0 -1.560762 11.556264 0.432854 44 1 0 -0.945946 11.045310 4.899815 45 1 0 -0.211067 10.061055 6.177040 46 1 0 -0.493676 6.482375 3.614218 47 1 0 -2.269510 6.501841 3.599626 48 1 0 -1.364705 7.426080 2.389544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903365 0.000000 3 F 8.727882 5.419680 0.000000 4 O 4.649584 4.244083 4.789670 0.000000 5 N 5.471325 3.867419 5.515794 2.842814 0.000000 6 N 5.991649 5.176783 6.095429 3.092854 1.352333 7 N 7.660136 5.277510 5.430569 4.462329 2.190547 8 N 2.553210 5.243427 7.422029 2.765265 4.374358 9 N 9.348976 12.643189 13.128469 8.981796 10.103826 10 C 7.267303 5.816275 5.999665 4.047436 2.083674 11 C 6.607566 3.972867 5.090390 3.777964 1.344267 12 C 4.096386 3.021113 5.802240 2.419220 1.447535 13 C 4.035574 2.884140 4.879367 1.404329 2.488507 14 C 2.848836 2.997883 5.891223 2.441213 3.846198 15 C 3.717742 3.809335 5.631873 2.953375 5.045467 16 C 1.733372 4.214881 7.179072 2.944603 4.279265 17 C 1.718069 6.317916 9.539666 4.986082 5.938752 18 C 2.539663 6.326337 8.791318 4.078907 5.341667 19 C 8.191771 11.531986 12.235162 7.952720 9.112570 20 C 3.986148 7.606796 9.483349 4.745816 6.033981 21 C 4.704416 8.679450 10.821094 6.055629 7.003117 22 C 6.078721 9.901810 11.612047 6.936537 7.901547 23 C 6.760751 10.171914 11.197732 6.738413 7.949489 24 C 6.292543 9.279719 9.911146 5.592462 7.110409 25 C 4.975522 7.966992 8.982803 4.463954 6.104072 26 C 5.264980 2.373995 3.622695 2.358612 2.976939 27 C 6.429327 3.622536 2.346878 2.646025 3.597216 28 C 7.599622 4.074954 1.344734 4.030299 4.596828 29 C 7.843144 3.614801 2.351431 4.943917 5.070038 30 C 6.923258 2.342293 3.608099 4.795640 4.648448 31 C 5.599406 1.354713 4.065252 3.684863 3.639252 32 H 8.067303 6.891111 6.626698 4.774063 3.125253 33 H 6.766876 3.347162 4.892546 4.257406 2.133256 34 H 4.128517 4.781988 5.735684 0.974172 3.236070 35 H 2.848599 2.275302 6.230491 3.357361 4.115255 36 H 2.454012 7.228622 10.618511 6.048646 6.864026 37 H 4.432427 8.683291 11.343820 6.556843 7.249572 38 H 6.777511 10.756112 12.651124 7.953404 8.739308 39 H 7.115038 9.725069 9.756097 5.781443 7.442449 40 H 4.914906 7.361429 7.990887 3.628449 5.628290 41 H 6.571790 4.511271 2.587183 2.247397 3.718463 42 H 8.877328 4.500974 2.596279 5.987313 6.031944 43 H 7.362420 2.555053 4.506449 5.765061 5.382053 44 H 4.131483 2.333050 6.145333 3.360445 2.075467 45 H 3.541337 3.867508 6.737414 2.709965 2.045604 46 H 4.208561 4.652424 5.517238 2.615171 5.169209 47 H 3.467418 4.385063 6.609647 3.938030 5.954657 48 H 4.613149 3.475252 4.914450 3.347500 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471085 6.430067 0.000000 9 N 9.126642 11.223801 7.624446 0.000000 10 C 1.320036 1.359443 5.757204 9.913671 0.000000 11 C 2.203452 1.321396 5.648790 11.281611 2.088134 12 C 2.437899 3.601951 3.345340 9.962394 3.474722 13 C 3.300943 4.375591 2.955874 9.968027 4.273120 14 C 4.630124 5.868080 2.474426 10.036911 5.726407 15 C 5.748111 6.878265 3.182445 10.375487 6.760770 16 C 4.755442 6.435866 1.302892 8.885142 6.014328 17 C 6.081166 8.070230 2.305129 7.760295 7.399287 18 C 5.278193 7.382652 1.379640 6.862141 6.585014 19 C 8.204178 10.357450 6.482195 1.159830 9.076393 20 C 5.642551 7.870167 2.463315 5.387536 6.872793 21 C 6.527336 8.778765 3.726327 4.831194 7.719667 22 C 7.234777 9.490167 4.871039 3.508658 8.321092 23 C 7.159131 9.373875 5.079614 2.595309 8.150750 24 C 6.359740 8.525790 4.247544 3.509393 7.349001 25 C 5.550411 7.734942 2.868459 4.832157 6.669622 26 C 3.994946 4.276677 4.420962 11.309312 4.591421 27 C 4.335488 4.331789 5.188050 11.483575 4.666955 28 C 5.397732 4.862268 6.539126 12.798230 5.478721 29 C 6.091542 5.321035 7.209253 13.882925 6.156696 30 C 5.855046 5.272363 6.682163 13.748320 6.099396 31 C 4.875212 4.768930 5.351403 12.526748 5.365542 32 H 2.099246 2.151317 6.390772 9.632716 1.080819 33 H 3.231604 2.148638 6.123367 12.218368 3.147733 34 H 3.263584 5.011563 1.927940 8.129933 4.385379 35 H 5.106356 6.101958 3.316545 10.930951 6.141947 36 H 6.952730 8.968073 3.347874 7.718482 8.260002 37 H 6.892605 9.098725 4.065751 5.634853 8.110355 38 H 8.053190 10.292506 5.827909 3.491082 9.109553 39 H 6.621119 8.673690 4.887688 3.492365 7.488043 40 H 5.162815 7.232235 2.525348 5.645730 6.252473 41 H 4.127773 4.409813 4.938401 10.682807 4.473088 42 H 7.027705 6.027979 8.283982 14.885502 6.964619 43 H 6.654011 5.950348 7.440824 14.657835 6.873056 44 H 3.262282 3.969338 4.037284 10.875551 4.124864 45 H 2.521351 4.195803 2.736943 9.113786 3.755213 46 H 5.644400 6.908395 3.002429 9.651957 6.641785 47 H 6.655786 7.875215 3.486585 10.576247 7.731735 48 H 6.075151 6.861186 4.184985 11.331894 6.939178 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345454 1.553560 0.000000 14 C 4.760682 2.549377 1.563860 0.000000 15 C 5.838836 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967956 2.521245 1.506466 2.487531 17 C 7.220315 4.774717 4.810341 3.917150 4.684109 18 C 6.667105 4.355015 4.256431 3.668952 4.359842 19 C 10.327612 8.891831 8.889472 8.909642 9.277414 20 C 7.370539 5.318442 5.261461 4.931489 5.495299 21 C 8.339249 6.338348 6.492133 6.137622 6.787278 22 C 9.209759 7.409964 7.554240 7.334115 7.902713 23 C 9.212876 7.603442 7.588083 7.528291 7.942793 24 C 8.345539 6.779624 6.570053 6.589326 6.879459 25 C 7.381610 5.594373 5.322433 5.229921 5.568359 26 C 3.218256 2.512375 1.526219 2.538085 3.003634 27 C 3.604303 3.567578 2.533093 3.629272 3.682443 28 C 4.236460 4.702369 3.806423 4.779024 4.685260 29 C 4.540010 5.064186 4.350955 5.133805 5.126512 30 C 4.234078 4.383328 3.849062 4.427639 4.659270 31 C 3.577135 3.107887 2.563009 3.125079 3.625366 32 H 3.131746 4.461318 5.201032 6.635851 7.615261 33 H 1.080481 2.855222 3.537822 4.813275 5.837732 34 H 4.371098 2.654322 1.924553 2.489225 3.077220 35 H 4.873967 2.750370 2.166518 1.092135 2.154567 36 H 8.144394 5.732748 5.869367 4.953831 5.684024 37 H 8.577692 6.487570 6.781250 6.303492 7.067208 38 H 10.037555 8.262313 8.510646 8.263547 8.883163 39 H 8.598832 7.242893 6.914811 7.064623 7.216583 40 H 6.848919 5.128765 4.619412 4.608399 4.789658 41 H 3.909986 3.807474 2.725251 3.871183 3.833242 42 H 5.363532 6.108750 5.433806 6.185488 6.094436 43 H 4.889630 5.066411 4.698340 5.102189 5.372339 44 H 2.734619 1.090390 2.190282 2.808459 4.227282 45 H 3.309234 1.090326 2.180527 2.761525 4.198279 46 H 6.021911 4.220151 2.781448 2.169406 1.092019 47 H 6.795413 4.715572 3.510935 2.171636 1.092362 48 H 5.800454 4.242458 2.824762 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613746 5.702315 0.000000 20 C 3.596563 2.537526 1.474691 4.227706 0.000000 21 C 4.716961 3.034816 2.503558 3.719629 1.400220 22 C 5.972935 4.411658 3.775478 2.453564 2.420870 23 C 6.316494 5.202779 4.266844 1.435479 2.792227 24 C 5.538426 4.939310 3.764782 2.453884 2.420968 25 C 4.155794 3.756610 2.486834 3.720234 1.399825 26 C 3.866636 6.243161 5.748859 10.259910 6.750090 27 C 4.882333 7.241226 6.555605 10.499985 7.365004 28 C 6.138018 8.535044 7.909637 11.835973 8.746549 29 C 6.585711 8.991336 8.551657 12.881147 9.539877 30 C 5.874079 8.213813 7.955397 12.695047 9.080207 31 C 4.527638 6.847971 6.598201 11.452096 7.747500 32 H 6.810097 8.017873 7.115241 8.890694 7.194260 33 H 5.698029 7.609703 7.193102 11.233231 8.048773 34 H 2.454472 4.196851 3.177051 7.072824 3.773558 35 H 2.120031 4.267155 4.329063 9.790260 5.699080 36 H 3.489787 1.079773 2.208711 6.611326 2.939979 37 H 4.822902 2.753584 2.729188 4.584795 2.161084 38 H 6.859613 5.077239 4.648686 2.675221 3.403701 39 H 6.179884 5.875675 4.633388 2.675751 3.403951 40 H 3.778457 4.022946 2.686422 4.593758 2.150866 41 H 4.904323 7.144039 6.284346 9.742310 6.906709 42 H 7.650926 10.059157 9.629520 13.899876 10.611807 43 H 6.517583 8.772658 8.654726 13.586571 9.854597 44 H 3.356919 5.096203 4.951635 9.788400 6.059773 45 H 2.578857 3.930239 3.508497 8.030233 4.423012 46 H 2.771846 4.806175 4.202771 8.590956 5.103252 47 H 2.697495 4.501158 4.416755 9.468402 5.611675 48 H 3.440342 5.716545 5.412658 10.250086 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006317 9.043041 8.998966 7.905692 6.703365 27 C 8.679778 9.582248 9.339091 8.133340 7.057960 28 C 10.062979 10.965586 10.699705 9.473843 8.422837 29 C 10.818803 11.821092 11.682115 10.511747 9.379258 30 C 10.293926 11.396723 11.420313 10.344049 9.121987 31 C 8.937355 10.064555 10.148261 9.122588 7.868155 32 H 7.952057 8.385322 8.109640 7.361061 6.873151 33 H 9.046263 10.004235 10.065978 9.180731 8.133543 34 H 5.092804 5.979290 5.819171 4.709997 3.527840 35 H 6.793355 8.061481 8.385842 7.534762 6.162477 36 H 2.942578 4.261899 5.272328 5.281338 4.281180 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147665 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240187 9.027735 8.652633 7.394137 6.420585 42 H 11.896825 12.887980 12.721021 11.531021 10.420443 43 H 11.021280 12.176245 12.283219 11.253322 9.998531 44 H 6.997134 8.149470 8.469844 7.717784 6.493600 45 H 5.341403 6.429015 6.724733 6.024238 4.851315 46 H 6.461982 7.449113 7.319527 6.159809 4.928334 47 H 6.817005 7.974515 8.117401 7.144864 5.828537 48 H 7.844302 8.946462 8.938409 7.825006 6.542895 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561921 5.495492 6.274102 7.041930 7.094929 33 H 3.048133 3.539562 3.914415 3.897661 3.446129 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758251 4.039959 4.998503 5.055464 4.099255 36 H 7.296790 8.316403 9.605176 10.031077 9.209061 37 H 8.304771 9.118916 10.487698 11.129113 10.479914 38 H 10.014362 10.598370 11.982574 12.807932 12.337842 39 H 8.132900 8.176151 9.463662 10.594398 10.568302 40 H 5.898907 6.138721 7.481900 8.487258 8.321017 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410091 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992007 4.927435 4.986592 4.058083 45 H 3.461332 4.469247 5.690128 6.121476 5.430692 46 H 3.332367 3.678456 4.770904 5.476438 5.248625 47 H 4.010332 4.743119 5.667009 5.990336 5.425998 48 H 2.668838 3.205882 3.956883 4.271327 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402690 0.000000 33 H 2.984567 4.162575 0.000000 34 H 4.434894 5.021170 4.936253 0.000000 35 H 2.823617 7.125725 4.719636 3.491902 0.000000 36 H 7.845586 8.831627 8.538817 5.237015 5.212244 37 H 9.101227 8.409855 9.218414 5.623271 6.806157 38 H 10.991059 9.131645 10.836241 7.000009 8.928300 39 H 9.423257 7.409062 9.460388 4.996435 8.072324 40 H 7.125160 6.520607 7.560809 2.753169 5.623828 41 H 3.366997 5.156406 4.121484 3.169295 4.522486 42 H 3.386794 7.800783 4.659690 6.930343 6.062788 43 H 2.135573 7.887667 3.963402 6.556609 4.571933 44 H 2.820933 5.160791 2.697733 3.633230 2.563466 45 H 4.113567 4.604311 3.797371 2.539284 3.069949 46 H 4.259112 7.388517 6.178317 2.649077 3.061377 47 H 4.433049 8.585716 6.758481 3.890603 2.512758 48 H 3.077182 7.833866 5.640290 3.743942 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726922 2.457520 0.000000 39 H 6.291724 4.957230 4.303252 0.000000 40 H 4.747344 4.297982 4.956501 2.472231 0.000000 41 H 8.219776 8.790844 10.066169 7.334446 5.456631 42 H 11.095010 12.212187 13.879318 11.572929 9.508751 43 H 9.718833 11.123544 13.085580 11.529993 9.239115 44 H 5.986352 7.000455 8.945733 8.242437 6.075863 45 H 4.835812 5.446916 7.241087 6.598860 4.560842 46 H 5.817048 6.899465 8.476100 6.381074 4.040936 47 H 5.393131 7.007469 8.908406 7.555896 5.157698 48 H 6.714360 8.125949 9.936998 8.086119 5.700455 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474769 5.983513 4.537931 0.000000 45 H 4.538606 7.176631 6.087118 1.772036 0.000000 46 H 3.518033 6.436382 6.083100 4.762109 4.410768 47 H 4.911954 6.909868 6.006493 4.907691 4.852655 48 H 3.563815 5.172626 4.574439 4.424438 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729769 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 3126.4897436541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472880003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000022 -0.000008 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3668 3570. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3668 3570. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000211 0.000001927 0.000001149 2 9 0.000000476 0.000001840 0.000001120 3 9 -0.000001526 -0.000000510 -0.000000703 4 8 -0.000000343 -0.000000426 -0.000000653 5 7 0.000001537 -0.000000705 0.000000481 6 7 0.000001384 -0.000000899 -0.000000669 7 7 0.000002462 -0.000001162 -0.000000573 8 7 -0.000000269 0.000000372 0.000000492 9 7 -0.000000029 -0.000003142 -0.000002057 10 6 0.000001818 -0.000001840 -0.000000442 11 6 0.000001870 -0.000000740 0.000000345 12 6 0.000000919 0.000000605 0.000000523 13 6 0.000000142 0.000000429 0.000000101 14 6 -0.000000414 0.000001085 0.000000693 15 6 -0.000001633 0.000001451 0.000000313 16 6 -0.000000719 0.000001181 0.000000282 17 6 0.000000428 0.000001046 0.000000685 18 6 0.000000193 0.000000346 0.000000489 19 6 -0.000000207 -0.000002548 -0.000001423 20 6 -0.000000087 -0.000000170 0.000000044 21 6 0.000000393 -0.000000306 -0.000000694 22 6 0.000000350 -0.000001127 -0.000000660 23 6 0.000000115 -0.000001802 -0.000000967 24 6 -0.000000783 -0.000001533 -0.000001509 25 6 -0.000000634 -0.000001083 -0.000000620 26 6 -0.000000776 0.000000775 0.000000013 27 6 -0.000000926 -0.000000052 -0.000000022 28 6 -0.000000760 0.000000037 -0.000000116 29 6 -0.000001043 0.000000974 0.000000196 30 6 -0.000000333 0.000001319 0.000001024 31 6 0.000000246 0.000001238 0.000000941 32 1 0.000002187 -0.000002198 -0.000000951 33 1 0.000001716 0.000000093 0.000000367 34 1 -0.000000516 -0.000000441 -0.000000039 35 1 -0.000000252 0.000001779 0.000001151 36 1 0.000000429 0.000001366 0.000000973 37 1 0.000000863 0.000000095 0.000000267 38 1 0.000000816 -0.000001196 -0.000000470 39 1 -0.000001005 -0.000002353 -0.000001670 40 1 -0.000000942 -0.000000968 -0.000000827 41 1 -0.000001002 -0.000000530 -0.000000549 42 1 -0.000000953 0.000000799 0.000000260 43 1 -0.000000104 0.000001846 0.000001149 44 1 0.000001310 0.000000833 0.000000826 45 1 0.000001172 0.000000233 0.000000538 46 1 -0.000001966 0.000000790 0.000000016 47 1 -0.000001989 0.000001824 0.000000694 48 1 -0.000001824 0.000001449 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000120 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 DE= -1.11D-10 DEPred=-5.47D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00010 0.00093 0.00245 0.00535 Eigenvalues --- 0.00624 0.00742 0.00837 0.01023 0.01206 Eigenvalues --- 0.01387 0.01652 0.01753 0.01862 0.01965 Eigenvalues --- 0.02026 0.02049 0.02094 0.02126 0.02137 Eigenvalues --- 0.02173 0.02190 0.02213 0.02245 0.02267 Eigenvalues --- 0.02317 0.02352 0.02412 0.02612 0.02761 Eigenvalues --- 0.02926 0.03081 0.03162 0.03635 0.04268 Eigenvalues --- 0.04411 0.04715 0.04941 0.05095 0.05498 Eigenvalues --- 0.05581 0.05630 0.06119 0.06630 0.07000 Eigenvalues --- 0.07112 0.07872 0.08585 0.08978 0.10375 Eigenvalues --- 0.12044 0.12461 0.12858 0.13521 0.14493 Eigenvalues --- 0.14878 0.15083 0.15344 0.15524 0.15645 Eigenvalues --- 0.15794 0.15917 0.15993 0.16095 0.16950 Eigenvalues --- 0.17070 0.17739 0.18553 0.18893 0.19830 Eigenvalues --- 0.20585 0.21107 0.21683 0.21836 0.21945 Eigenvalues --- 0.22727 0.22968 0.23154 0.23526 0.23971 Eigenvalues --- 0.24396 0.24902 0.25220 0.26108 0.26966 Eigenvalues --- 0.27463 0.28485 0.29292 0.29745 0.30323 Eigenvalues --- 0.31043 0.31745 0.32328 0.33363 0.33840 Eigenvalues --- 0.33921 0.34419 0.34506 0.34618 0.35010 Eigenvalues --- 0.35165 0.35420 0.35490 0.35569 0.35585 Eigenvalues --- 0.35652 0.35737 0.35945 0.36271 0.36442 Eigenvalues --- 0.36732 0.36845 0.37273 0.37941 0.40681 Eigenvalues --- 0.42132 0.42479 0.43290 0.43491 0.44591 Eigenvalues --- 0.44836 0.45694 0.46279 0.46579 0.47102 Eigenvalues --- 0.47306 0.48201 0.48515 0.48798 0.49653 Eigenvalues --- 0.50813 0.52173 0.53274 0.54123 0.58676 Eigenvalues --- 0.63339 0.64338 1.27270 Eigenvalue 1 is 1.09D-12 Eigenvector: D73 D75 D15 D18 D16 1 0.27793 0.26026 0.24311 0.24309 0.24033 D19 D74 D6 D14 D17 1 0.24031 0.19281 -0.18346 0.18291 0.18289 Eigenvalue 2 is 9.99D-05 Eigenvector: D32 D31 D30 D35 D38 1 0.27941 0.27577 0.27324 0.25887 0.25636 D34 D37 D33 D36 D76 1 0.25523 0.25272 0.25270 0.25018 -0.23562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 133 132 131 130 129 RFO step: Lambda=-9.64133105D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.47250 0.22281 0.02683 0.16965 0.10821 Iteration 1 RMS(Cart)= 0.00003761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 -0.00001 -0.00001 1.95450 A16 1.90091 0.00000 0.00000 0.00001 0.00001 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00001 0.00001 1.93123 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00000 0.00000 0.00000 1.91366 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92665 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08521 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10239 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 A85 3.14200 0.00000 0.00000 0.00001 0.00001 3.14201 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12768 0.00000 0.00000 0.00000 0.00000 3.12769 D3 0.00809 0.00000 0.00000 0.00000 -0.00001 0.00808 D4 -3.11299 0.00000 0.00000 0.00000 0.00000 -3.11299 D5 1.26203 0.00000 0.00000 0.00002 0.00002 1.26205 D6 -0.85160 0.00000 0.00000 0.00003 0.00002 -0.85157 D7 -2.95250 0.00000 0.00000 0.00002 0.00002 -2.95248 D8 0.00515 0.00000 0.00000 -0.00001 -0.00001 0.00514 D9 3.08652 0.00000 0.00000 -0.00001 -0.00001 3.08651 D10 -0.00620 0.00000 0.00000 0.00001 0.00001 -0.00619 D11 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D12 -3.08116 0.00000 0.00000 0.00002 0.00002 -3.08114 D13 0.06778 0.00000 0.00000 0.00001 0.00001 0.06779 D14 -1.58406 0.00000 0.00000 -0.00002 -0.00002 -1.58408 D15 2.55745 0.00000 0.00000 -0.00002 -0.00003 2.55743 D16 0.51364 0.00000 0.00000 -0.00003 -0.00003 0.51361 D17 1.48425 0.00000 0.00000 -0.00002 -0.00003 1.48422 D18 -0.65742 0.00000 0.00000 -0.00003 -0.00004 -0.65746 D19 -2.70124 0.00000 0.00000 -0.00003 -0.00004 -2.70127 D20 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00001 0.00001 3.13201 D22 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D23 -3.13542 0.00000 0.00000 -0.00001 0.00000 -3.13542 D24 0.00422 0.00000 0.00000 -0.00001 -0.00001 0.00421 D25 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D26 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D27 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D28 0.01512 0.00000 0.00000 -0.00001 -0.00001 0.01512 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.95119 0.00000 0.00000 -0.00004 -0.00004 0.95115 D31 3.07345 0.00000 0.00000 -0.00004 -0.00004 3.07341 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-0.00001 -0.00001 2.04322 D51 -1.06632 0.00000 0.00000 -0.00001 -0.00001 -1.06632 D52 -2.13122 0.00000 0.00000 -0.00001 -0.00001 -2.13122 D53 1.04243 0.00000 0.00000 -0.00001 -0.00001 1.04242 D54 1.00677 0.00000 0.00000 -0.00002 -0.00002 1.00676 D55 3.10332 0.00000 0.00000 -0.00002 -0.00002 3.10330 D56 -1.08922 0.00000 0.00000 -0.00002 -0.00002 -1.08924 D57 -1.13181 0.00000 0.00000 -0.00001 -0.00001 -1.13182 D58 0.96474 0.00000 0.00000 -0.00001 -0.00001 0.96473 D59 3.05539 0.00000 0.00000 -0.00001 -0.00001 3.05538 D60 3.08473 0.00000 0.00000 -0.00001 -0.00001 3.08472 D61 -1.10191 0.00000 0.00000 -0.00001 -0.00001 -1.10192 D62 0.98874 0.00000 0.00000 -0.00002 -0.00001 0.98872 D63 2.36960 0.00000 0.00000 -0.00001 -0.00001 2.36959 D64 -0.78748 0.00000 0.00000 -0.00001 -0.00001 -0.78748 D65 -1.76474 0.00000 0.00000 -0.00001 -0.00001 -1.76475 D66 1.36138 0.00000 0.00000 -0.00001 -0.00001 1.36137 D67 0.30957 0.00000 0.00000 -0.00001 -0.00001 0.30956 D68 -2.84750 0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 -0.00001 -0.00001 -3.13517 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00001 0.00001 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 -0.00001 0.00000 -0.00194 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13179 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 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 0.000213 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.765543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927267 6.676622 2 9 0 -2.008252 10.811929 2.835763 3 9 0 2.410663 9.471235 -0.001252 4 8 0 1.072966 8.393607 4.469792 5 7 0 1.117547 11.168647 5.085071 6 7 0 2.150398 10.905432 5.917381 7 7 0 2.702133 12.547823 4.464216 8 7 0 -0.511194 7.358223 6.486003 9 7 0 3.789637 4.282770 11.979315 10 6 0 3.071509 11.757014 5.506454 11 6 0 1.466728 12.143107 4.227425 12 6 0 -0.105024 10.395922 5.144838 13 6 0 -0.064669 9.168959 4.192743 14 6 0 -1.365136 8.318994 4.371649 15 6 0 -1.373244 7.103710 3.433131 16 6 0 -1.499135 7.858973 5.799889 17 6 0 -2.209190 7.235631 8.040161 18 6 0 -0.890805 7.007293 7.765123 19 6 0 2.997921 4.745133 11.268954 20 6 0 0.109868 6.429491 8.681371 21 6 0 -0.108300 6.399070 10.064157 22 6 0 0.832894 5.844396 10.916434 23 6 0 2.017678 5.317010 10.389928 24 6 0 2.251531 5.349775 9.010888 25 6 0 1.300897 5.903272 8.167508 26 6 0 0.061696 9.652651 2.750723 27 6 0 1.187194 9.326306 1.996235 28 6 0 1.312099 9.800883 0.700743 29 6 0 0.351363 10.601340 0.105444 30 6 0 -0.777149 10.933107 0.846785 31 6 0 -0.900412 10.457858 2.141088 32 1 0 4.041838 11.813990 5.979089 33 1 0 0.798965 12.522135 3.467246 34 1 0 0.906300 7.948055 5.319918 35 1 0 -2.219965 8.956315 4.135325 36 1 0 -2.757672 7.021958 8.945379 37 1 0 -1.011538 6.826237 10.485625 38 1 0 0.658315 5.826297 11.985996 39 1 0 3.170403 4.941426 8.605990 40 1 0 1.475838 5.925026 7.098376 41 1 0 1.960872 8.706641 2.429097 42 1 0 0.483676 10.955187 -0.909704 43 1 0 -1.560782 11.556246 0.432836 44 1 0 -0.945957 11.045333 4.899789 45 1 0 -0.211128 10.061059 6.177029 46 1 0 -0.493657 6.482387 3.614212 47 1 0 -2.269491 6.501819 3.599634 48 1 0 -1.364714 7.426070 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903363 0.000000 3 F 8.727891 5.419679 0.000000 4 O 4.649586 4.244083 4.789671 0.000000 5 N 5.471303 3.867461 5.515799 2.842781 0.000000 6 N 5.991593 5.176822 6.095480 3.092837 1.352332 7 N 7.660118 5.277586 5.430539 4.462255 2.190547 8 N 2.553212 5.243427 7.422031 2.765266 4.374327 9 N 9.348978 12.643179 13.128431 8.981771 10.103760 10 C 7.267257 5.816335 5.999694 4.047387 2.083676 11 C 6.607567 3.972939 5.090346 3.777901 1.344268 12 C 4.096378 3.021120 5.802238 2.419217 1.447535 13 C 4.035573 2.884139 4.879368 1.404330 2.488501 14 C 2.848840 2.997878 5.891230 2.441218 3.846194 15 C 3.717753 3.809328 5.631884 2.953379 5.045460 16 C 1.733374 4.214878 7.179077 2.944605 4.279245 17 C 1.718069 6.317915 9.539669 4.986080 5.938716 18 C 2.539663 6.326337 8.791319 4.078906 5.341632 19 C 8.191772 11.531978 12.235132 7.952699 9.112505 20 C 3.986147 7.606796 9.483344 4.745810 6.033937 21 C 4.704418 8.679449 10.821082 6.055616 7.003061 22 C 6.078723 9.901805 11.612028 6.936520 7.901485 23 C 6.760749 10.171906 11.197707 6.738393 7.949428 24 C 6.292540 9.279712 9.911126 5.592449 7.110360 25 C 4.975518 7.966988 8.982794 4.463948 6.104033 26 C 5.264983 2.373993 3.622696 2.358613 2.976953 27 C 6.429333 3.622535 2.346878 2.646027 3.597219 28 C 7.599630 4.074954 1.344733 4.030302 4.596843 29 C 7.843150 3.614799 2.351433 4.943918 5.070066 30 C 6.923260 2.342292 3.608100 4.795640 4.648487 31 C 5.599408 1.354713 4.065251 3.684863 3.639289 32 H 8.067241 6.891170 6.626742 4.774013 3.125254 33 H 6.766902 3.347244 4.892447 4.257336 2.133256 34 H 4.128517 4.781989 5.735681 0.974171 3.236046 35 H 2.848601 2.275300 6.230499 3.357366 4.115267 36 H 2.454009 7.228619 10.618514 6.048644 6.863988 37 H 4.432433 8.683293 11.343811 6.556833 7.249518 38 H 6.777515 10.756109 12.651103 7.953386 8.739242 39 H 7.115034 9.725061 9.756075 5.781430 7.442404 40 H 4.914901 7.361425 7.990883 3.628450 5.628262 41 H 6.571797 4.511271 2.587182 2.247399 3.718450 42 H 8.877334 4.500972 2.596282 5.987314 6.031972 43 H 7.362422 2.555053 4.506449 5.765061 5.382098 44 H 4.131508 2.333057 6.145314 3.360446 2.075472 45 H 3.541297 3.867496 6.737421 2.709973 2.045605 46 H 4.208578 4.652410 5.517234 2.615165 5.169182 47 H 3.467426 4.385065 6.609664 3.938027 5.954648 48 H 4.613153 3.475241 4.914475 3.347516 5.237786 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 4.471028 6.430011 0.000000 9 N 9.126544 11.223657 7.624437 0.000000 10 C 1.320037 1.359441 5.757138 9.913523 0.000000 11 C 2.203451 1.321397 5.648758 11.281516 2.088134 12 C 2.437899 3.601951 3.345342 9.962384 3.474723 13 C 3.300945 4.375570 2.955874 9.968010 4.273111 14 C 4.630111 5.868069 2.474427 10.036900 5.726393 15 C 5.748099 6.878241 3.182441 10.375466 6.760750 16 C 4.755398 6.435837 1.302893 8.885136 6.014284 17 C 6.081088 8.070183 2.305130 7.760299 7.399212 18 C 5.278121 7.382592 1.379640 6.862141 6.584935 19 C 8.204079 10.357313 6.482187 1.159830 9.076249 20 C 5.642469 7.870084 2.463311 5.387536 6.872694 21 C 6.527233 8.778670 3.726323 4.831198 7.719547 22 C 7.234669 9.490053 4.871033 3.508664 8.320957 23 C 7.159033 9.373751 5.079604 2.595312 8.150615 24 C 6.359665 8.525677 4.247535 3.509392 7.348886 25 C 5.550345 7.734850 2.868452 4.832155 6.669525 26 C 3.994979 4.276680 4.420963 11.309291 4.591446 27 C 4.335526 4.331760 5.188053 11.483547 4.666971 28 C 5.397785 4.862263 6.539130 12.798201 5.478761 29 C 6.091602 5.321072 7.209255 13.882898 6.156760 30 C 5.855104 5.272430 6.682164 13.748300 6.099468 31 C 4.875260 4.768984 5.351403 12.526731 5.365599 32 H 2.099246 2.151317 6.390691 9.632527 1.080819 33 H 3.231603 2.148640 6.123348 12.218288 3.147735 34 H 3.263560 5.011498 1.927938 8.129914 4.385327 35 H 5.106354 6.101979 3.316547 10.930943 6.141954 36 H 6.952646 8.968025 3.347875 7.718496 8.259922 37 H 6.892497 9.098640 4.065750 5.634858 8.110238 38 H 8.053074 10.292389 5.827904 3.491089 9.109411 39 H 6.621057 8.673572 4.887680 3.492362 7.487933 40 H 5.162773 7.232153 2.525342 5.645727 6.252396 41 H 4.127799 4.409745 4.938403 10.682774 4.473076 42 H 7.027768 6.028022 8.283985 14.885474 6.964689 43 H 6.654070 5.950436 7.440824 14.657818 6.873138 44 H 3.262281 3.969352 4.037310 10.875560 4.124871 45 H 2.521346 4.195809 2.736937 9.113795 3.755214 46 H 5.644372 6.908335 3.002429 9.651935 6.641737 47 H 6.655763 7.875196 3.486569 10.576212 7.731708 48 H 6.075166 6.861187 4.184986 11.331878 6.939186 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345435 1.553561 0.000000 14 C 4.760682 2.549379 1.563861 0.000000 15 C 5.838824 3.921349 2.560202 1.535512 0.000000 16 C 5.442682 2.967954 2.521245 1.506467 2.487531 17 C 7.220294 4.774709 4.810338 3.917152 4.684115 18 C 6.667073 4.355015 4.256431 3.668953 4.359839 19 C 10.327522 8.891821 8.889458 8.909634 9.277397 20 C 7.370489 5.318442 5.261458 4.931487 5.495290 21 C 8.339191 6.338339 6.492125 6.137621 6.787274 22 C 9.209688 7.409953 7.554229 7.334111 7.902704 23 C 9.212795 7.603432 7.588069 7.528281 7.942775 24 C 8.345465 6.779623 6.570044 6.589316 6.879437 25 C 7.381551 5.594377 5.322429 5.229913 5.568339 26 C 3.218250 2.512376 1.526219 2.538088 3.003637 27 C 3.604263 3.567577 2.533094 3.629278 3.682451 28 C 4.236438 4.702370 3.806426 4.779031 4.685271 29 C 4.540023 5.064186 4.350955 5.133808 5.126519 30 C 4.234125 4.383330 3.849062 4.427639 4.659271 31 C 3.577180 3.107892 2.563009 3.125078 3.625363 32 H 3.131747 4.461318 5.201022 6.635829 7.615232 33 H 1.080482 2.855222 3.537795 4.813281 5.837721 34 H 4.371050 2.654333 1.924556 2.489224 3.077207 35 H 4.873995 2.750375 2.166521 1.092135 2.154566 36 H 8.144373 5.732738 5.869364 4.953833 5.684030 37 H 8.577643 6.487559 6.781244 6.303495 7.067212 38 H 10.037481 8.262300 8.510634 8.263544 8.883158 39 H 8.598753 7.242895 6.914802 7.064611 7.216556 40 H 6.848866 5.128776 4.619412 4.608390 4.789633 41 H 3.909918 3.807472 2.725253 3.871190 3.833250 42 H 5.363547 6.108750 5.433807 6.185492 6.094444 43 H 4.889696 5.066414 4.698339 5.102189 5.372339 44 H 2.734635 1.090391 2.190288 2.808481 4.227299 45 H 3.309241 1.090326 2.180524 2.761507 4.198262 46 H 6.021867 4.220143 2.781438 2.169404 1.092020 47 H 6.795409 4.715571 3.510933 2.171633 1.092362 48 H 5.800459 4.242465 2.824769 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226560 1.365987 0.000000 19 C 7.734998 6.613750 5.702314 0.000000 20 C 3.596561 2.537526 1.474690 4.227706 0.000000 21 C 4.716961 3.034819 2.503558 3.719631 1.400221 22 C 5.972932 4.411661 3.775477 2.453567 2.420870 23 C 6.316487 5.202780 4.266841 1.435482 2.792225 24 C 5.538419 4.939311 3.764780 2.453886 2.420969 25 C 4.155787 3.756608 2.486832 3.720234 1.399825 26 C 3.866638 6.243161 5.748860 10.259893 6.750086 27 C 4.882337 7.241228 6.555606 10.499962 7.364999 28 C 6.138024 8.535048 7.909640 11.835949 8.746546 29 C 6.585714 8.991339 8.551658 12.881126 9.539873 30 C 5.874079 8.213814 7.955397 12.695030 9.080204 31 C 4.527637 6.847971 6.598202 11.452082 7.747497 32 H 6.810041 8.017776 7.115141 8.890510 7.194133 33 H 5.698032 7.609708 7.193091 11.233157 8.048743 34 H 2.454471 4.196849 3.177050 7.072808 3.773554 35 H 2.120031 4.267156 4.329064 9.790253 5.699079 36 H 3.489787 1.079772 2.208712 6.611338 2.939983 37 H 4.822905 2.753591 2.729191 4.584797 2.161086 38 H 6.859612 5.077245 4.648686 2.675224 3.403701 39 H 6.179877 5.875675 4.633387 2.675753 3.403953 40 H 3.778450 4.022943 2.686420 4.593757 2.150868 41 H 4.904328 7.144041 6.284347 9.742283 6.906704 42 H 7.650929 10.059160 9.629522 13.899853 10.611804 43 H 6.517583 8.772659 8.654726 13.586556 9.854594 44 H 3.356945 5.096226 4.951662 9.788410 6.059796 45 H 2.578834 3.930210 3.508489 8.030241 4.423014 46 H 2.771851 4.806189 4.202775 8.590939 5.103248 47 H 2.697487 4.501155 4.416739 9.468371 5.611651 48 H 3.440342 5.716548 5.412658 10.250073 6.538708 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399663 0.000000 24 C 2.789122 2.426580 1.399112 0.000000 25 C 2.414317 2.789101 2.407619 1.386129 0.000000 26 C 8.006310 9.043030 8.998950 7.905680 6.703359 27 C 8.679768 9.582232 9.339071 8.133324 7.057953 28 C 10.062971 10.965572 10.699685 9.473827 8.422831 29 C 10.818795 11.821079 11.682096 10.511732 9.379251 30 C 10.293920 11.396713 11.420297 10.344036 9.121980 31 C 8.937350 10.064546 10.148248 9.122577 7.868149 32 H 7.951905 8.385151 8.109468 7.360915 6.873029 33 H 9.046230 10.004186 10.065913 9.180667 8.133495 34 H 5.092796 5.979277 5.819154 4.709985 3.527834 35 H 6.793355 8.061478 8.385834 7.534754 6.162470 36 H 2.942588 4.261910 5.272337 5.281345 4.281182 37 H 1.084411 2.133434 3.385716 3.873295 3.401894 38 H 2.146912 1.083867 2.157469 3.408325 3.872943 39 H 3.873096 3.408439 2.156913 1.083982 2.147666 40 H 3.395595 3.872654 3.390810 2.142502 1.083569 41 H 8.240175 9.027717 8.652609 7.394119 6.420577 42 H 11.896817 12.887967 12.721002 11.531006 10.420436 43 H 11.021276 12.176237 12.283205 11.253310 9.998524 44 H 6.997151 8.149483 8.469855 7.717800 6.493623 45 H 5.341395 6.429011 6.724737 6.024254 4.851332 46 H 6.461983 7.449108 7.319510 6.159786 4.928316 47 H 6.816990 7.974494 8.117369 7.144824 5.828499 48 H 7.844300 8.946457 8.938396 7.824990 6.542883 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405805 1.385325 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785981 2.380802 1.390394 0.000000 31 C 1.394872 2.378969 2.720554 2.394029 1.384296 32 H 5.561948 5.495516 6.274154 7.042005 7.095008 33 H 3.048099 3.539480 3.914340 3.897630 3.446152 34 H 3.196837 3.609065 4.993438 5.876957 5.635021 35 H 2.758257 4.039966 4.998512 5.055470 4.099258 36 H 7.296790 8.316405 9.605180 10.031078 9.209060 37 H 8.304766 9.118909 10.487693 11.129109 10.479912 38 H 10.014349 10.598353 11.982558 12.807918 12.337832 39 H 8.132887 8.176133 9.463644 10.594381 10.568287 40 H 5.898904 6.138718 7.481897 8.487253 8.321011 41 H 2.145984 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083162 2.162272 43 H 3.410090 3.868878 3.377354 2.162251 1.083391 44 H 2.751984 3.991994 4.927419 4.986574 4.058071 45 H 3.461330 4.469251 5.690133 6.121474 5.430686 46 H 3.332357 3.678449 4.770899 5.476431 5.248613 47 H 4.010339 4.743130 5.667026 5.990352 5.426009 48 H 2.668850 3.205904 3.956906 4.271342 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402749 0.000000 33 H 2.984597 4.162577 0.000000 34 H 4.434894 5.021111 4.936205 0.000000 35 H 2.823620 7.125725 4.719676 3.491902 0.000000 36 H 7.845585 8.831522 8.538826 5.237014 5.212244 37 H 9.101226 8.409706 9.218395 5.623264 6.806162 38 H 10.991051 9.131463 10.836195 6.999996 8.928300 39 H 9.423244 7.408923 9.460314 4.996424 8.072314 40 H 7.125155 6.520510 7.560760 2.753167 5.623819 41 H 3.366996 5.156402 4.121380 3.169293 4.522493 42 H 3.386793 7.800868 4.659659 6.930343 6.062794 43 H 2.135572 7.887757 3.963457 6.556608 4.571935 44 H 2.820928 5.160797 2.697754 3.633249 2.563494 45 H 4.113561 4.604309 3.797381 2.539305 3.069926 46 H 4.259098 7.388460 6.178270 2.649055 3.061375 47 H 4.433055 8.585677 6.758487 3.890581 2.512761 48 H 3.077181 7.833870 5.640287 3.743941 2.474039 36 37 38 39 40 36 H 0.000000 37 H 2.336589 0.000000 38 H 4.726935 2.457519 0.000000 39 H 6.291730 4.957234 4.303257 0.000000 40 H 4.747345 4.297985 4.956503 2.472230 0.000000 41 H 8.219777 8.790835 10.066148 7.334427 5.456629 42 H 11.095012 12.212183 13.879304 11.572911 9.508746 43 H 9.718833 11.123543 13.085573 11.529979 9.239108 44 H 5.986373 7.000474 8.945745 8.242453 6.075888 45 H 4.835782 5.446900 7.241079 6.598882 4.560866 46 H 5.817064 6.899474 8.476099 6.381046 4.040910 47 H 5.393130 7.007464 8.908391 7.555851 5.157652 48 H 6.714362 8.125953 9.936996 8.086099 5.700439 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518629 0.000000 44 H 4.474757 5.983493 4.537920 0.000000 45 H 4.538615 7.176629 6.087110 1.772036 0.000000 46 H 3.518027 6.436376 6.083088 4.762118 4.410753 47 H 4.911962 6.909887 6.006506 4.907715 4.852630 48 H 3.563840 5.172642 4.574439 4.424452 4.755944 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774571 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729774 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4916043696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4491486889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000011 0.000006 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3673 3672. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2416 618. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001101 0.000002286 0.000000367 2 9 0.000000466 0.000001706 0.000001080 3 9 -0.000001269 -0.000000413 -0.000001148 4 8 -0.000001490 -0.000000451 -0.000001822 5 7 0.000001965 0.000001518 0.000000830 6 7 0.000001950 -0.000002203 -0.000000650 7 7 0.000001410 0.000000556 -0.000001321 8 7 -0.000002015 0.000000210 -0.000000935 9 7 -0.000000119 -0.000002637 -0.000001860 10 6 0.000000690 -0.000003377 -0.000000013 11 6 0.000002120 -0.000001820 -0.000000234 12 6 0.000000644 0.000000113 0.000000766 13 6 -0.000000087 0.000000577 0.000000061 14 6 0.000000948 0.000001281 0.000001889 15 6 -0.000001547 0.000001239 0.000000203 16 6 -0.000000611 0.000000853 0.000000935 17 6 -0.000000516 0.000000665 0.000000334 18 6 0.000001089 0.000001175 0.000000601 19 6 -0.000001495 -0.000002622 -0.000003039 20 6 0.000000401 -0.000000172 0.000000661 21 6 0.000000228 -0.000000787 -0.000001092 22 6 0.000002528 -0.000002044 -0.000001584 23 6 0.000000432 -0.000001942 0.000001031 24 6 -0.000001189 -0.000001221 0.000000157 25 6 -0.000000451 -0.000000911 -0.000001010 26 6 0.000000561 -0.000000806 -0.000000010 27 6 -0.000000495 -0.000000185 -0.000001082 28 6 -0.000002200 0.000000057 0.000002007 29 6 0.000000536 0.000000294 -0.000000837 30 6 -0.000000157 0.000001825 0.000000586 31 6 -0.000001311 0.000002521 0.000001915 32 1 0.000002317 -0.000001833 -0.000000762 33 1 0.000002118 0.000000220 0.000000760 34 1 -0.000000719 -0.000000206 0.000000745 35 1 -0.000000313 0.000002276 0.000000987 36 1 0.000000681 0.000001181 0.000001258 37 1 0.000000749 0.000000228 -0.000000018 38 1 0.000000988 -0.000001173 -0.000000840 39 1 -0.000001321 -0.000002243 -0.000001532 40 1 -0.000001367 -0.000000960 -0.000000716 41 1 -0.000001281 -0.000000258 -0.000000572 42 1 -0.000001046 0.000000765 0.000000454 43 1 -0.000000451 0.000001925 0.000001172 44 1 0.000002022 0.000000338 0.000000679 45 1 0.000001529 0.000000865 0.000000694 46 1 -0.000002058 0.000000709 -0.000000154 47 1 -0.000002269 0.000001488 0.000000488 48 1 -0.000001696 0.000001394 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003377 RMS 0.000001291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002212 RMS 0.000000455 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 DE= 2.16D-10 DEPred=-1.77D-11 R=-1.23D+01 Trust test=-1.23D+01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00162 0.00288 0.00352 0.00442 Eigenvalues --- 0.00668 0.00814 0.00867 0.00961 0.01069 Eigenvalues --- 0.01445 0.01567 0.01625 0.01852 0.01956 Eigenvalues --- 0.02046 0.02074 0.02091 0.02123 0.02154 Eigenvalues --- 0.02174 0.02197 0.02211 0.02240 0.02262 Eigenvalues --- 0.02358 0.02397 0.02475 0.02492 0.02645 Eigenvalues --- 0.02866 0.03075 0.03603 0.03908 0.04295 Eigenvalues --- 0.04481 0.04723 0.04974 0.05428 0.05546 Eigenvalues --- 0.05588 0.05783 0.05914 0.06003 0.06945 Eigenvalues --- 0.07506 0.07845 0.08096 0.08758 0.11223 Eigenvalues --- 0.11504 0.12229 0.13189 0.13672 0.14494 Eigenvalues --- 0.15126 0.15418 0.15528 0.15633 0.15701 Eigenvalues --- 0.15827 0.15896 0.15998 0.16022 0.16510 Eigenvalues --- 0.17698 0.18009 0.18655 0.19673 0.20022 Eigenvalues --- 0.20706 0.21239 0.21348 0.21702 0.21874 Eigenvalues --- 0.22585 0.22760 0.23155 0.23401 0.23820 Eigenvalues --- 0.24405 0.24830 0.25149 0.26037 0.27335 Eigenvalues --- 0.28282 0.29033 0.29470 0.30096 0.31052 Eigenvalues --- 0.31480 0.32305 0.33123 0.33345 0.34071 Eigenvalues --- 0.34330 0.34429 0.34543 0.34679 0.34915 Eigenvalues --- 0.35360 0.35487 0.35509 0.35567 0.35615 Eigenvalues --- 0.35690 0.35998 0.36237 0.36279 0.36567 Eigenvalues --- 0.37016 0.38002 0.38475 0.39007 0.40586 Eigenvalues --- 0.41419 0.42470 0.43002 0.43456 0.44250 Eigenvalues --- 0.44865 0.45701 0.46205 0.46671 0.47332 Eigenvalues --- 0.47555 0.48128 0.48558 0.48885 0.49703 Eigenvalues --- 0.50343 0.52150 0.53593 0.53685 0.58476 Eigenvalues --- 0.62802 0.66003 1.27370 Eigenvalue 1 is 7.72D-12 Eigenvector: D15 D16 A84 D14 D18 1 0.26711 0.23402 0.20138 0.17899 0.16209 D50 D35 D62 D124 D56 1 0.16058 -0.15433 0.14623 -0.14041 0.13990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 134 133 132 131 130 RFO step: Lambda=-1.13027477D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03645 0.23104 0.22083 0.01536 0.49631 Iteration 1 RMS(Cart)= 0.00004448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 -0.00001 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 -0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00001 0.00000 0.00001 1.95451 A16 1.90091 0.00000 0.00000 0.00000 -0.00001 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86003 A18 1.93123 0.00000 -0.00001 0.00000 -0.00001 1.93122 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00001 0.00000 0.00001 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92665 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.818923D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992858 7.927278 6.676630 2 9 0 -2.008226 10.811948 2.835778 3 9 0 2.410653 9.471189 -0.001263 4 8 0 1.072978 8.393600 4.469795 5 7 0 1.117550 11.168685 5.085040 6 7 0 2.150432 10.905491 5.917318 7 7 0 2.702067 12.547928 4.464163 8 7 0 -0.511181 7.358226 6.486012 9 7 0 3.789586 4.282685 11.979340 10 6 0 3.071499 11.757114 5.506381 11 6 0 1.466673 12.143166 4.227397 12 6 0 -0.105000 10.395927 5.144839 13 6 0 -0.064651 9.168961 4.192750 14 6 0 -1.365119 8.319003 4.371662 15 6 0 -1.373240 7.103719 3.433141 16 6 0 -1.499118 7.858981 5.799900 17 6 0 -2.209177 7.235634 8.040168 18 6 0 -0.890791 7.007298 7.765134 19 6 0 2.997882 4.745057 11.268971 20 6 0 0.109875 6.429483 8.681383 21 6 0 -0.108306 6.399045 10.064165 22 6 0 0.832875 5.844349 10.916444 23 6 0 2.017656 5.316956 10.389945 24 6 0 2.251522 5.349741 9.010908 25 6 0 1.300903 5.903259 8.167525 26 6 0 0.061710 9.652645 2.750728 27 6 0 1.187199 9.326286 1.996234 28 6 0 1.312098 9.800853 0.700740 29 6 0 0.351366 10.601312 0.105439 30 6 0 -0.777137 10.933099 0.846787 31 6 0 -0.900395 10.457863 2.141097 32 1 0 4.041837 11.814125 5.978995 33 1 0 0.798878 12.522184 3.467243 34 1 0 0.906316 7.948064 5.319932 35 1 0 -2.219944 8.956331 4.135339 36 1 0 -2.757658 7.021956 8.945386 37 1 0 -1.011543 6.826218 10.485629 38 1 0 0.658285 5.826240 11.986003 39 1 0 3.170392 4.941385 8.606014 40 1 0 1.475852 5.925023 7.098394 41 1 0 1.960875 8.706618 2.429095 42 1 0 0.483672 10.955146 -0.909713 43 1 0 -1.560770 11.556240 0.432840 44 1 0 -0.945951 11.045318 4.899805 45 1 0 -0.211071 10.061074 6.177037 46 1 0 -0.493664 6.482381 3.614226 47 1 0 -2.269498 6.501841 3.599635 48 1 0 -1.364698 7.426080 2.389550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903363 0.000000 3 F 8.727878 5.419679 0.000000 4 O 4.649581 4.244083 4.789670 0.000000 5 N 5.471319 3.867417 5.515803 2.842817 0.000000 6 N 5.991639 5.176782 6.095452 3.092867 1.352332 7 N 7.660130 5.277511 5.430588 4.462332 2.190547 8 N 2.553209 5.243430 7.422026 2.765265 4.374366 9 N 9.348975 12.643205 13.128476 8.981806 10.103868 10 C 7.267293 5.816276 5.999693 4.047446 2.083674 11 C 6.607562 3.972867 5.090396 3.777962 1.344267 12 C 4.096381 3.021111 5.802243 2.419221 1.447535 13 C 4.035571 2.884140 4.879366 1.404329 2.488509 14 C 2.848835 2.997883 5.891219 2.441212 3.846198 15 C 3.717745 3.809333 5.631865 2.953376 5.045468 16 C 1.733372 4.214882 7.179068 2.944601 4.279266 17 C 1.718070 6.317918 9.539662 4.986080 5.938753 18 C 2.539663 6.326340 8.791315 4.078907 5.341673 19 C 8.191770 11.532001 12.235169 7.952730 9.112609 20 C 3.986148 7.606803 9.483349 4.745818 6.033997 21 C 4.704416 8.679458 10.821094 6.055630 7.003133 22 C 6.078721 9.901821 11.612049 6.936541 7.901573 23 C 6.760750 10.171928 11.197737 6.738422 7.949524 24 C 6.292541 9.279731 9.911150 5.592473 7.110446 25 C 4.975521 7.967000 8.982804 4.463961 6.104100 26 C 5.264977 2.373995 3.622694 2.358612 2.976942 27 C 6.429324 3.622536 2.346877 2.646026 3.597222 28 C 7.599617 4.074954 1.344734 4.030299 4.596835 29 C 7.843140 3.614801 2.351431 4.943918 5.070047 30 C 6.923254 2.342293 3.608098 4.795640 4.648454 31 C 5.599404 1.354713 4.065251 3.684863 3.639253 32 H 8.067293 6.891113 6.626734 4.774076 3.125253 33 H 6.766874 3.347161 4.892538 4.257399 2.133256 34 H 4.128513 4.781988 5.735683 0.974172 3.236076 35 H 2.848597 2.275302 6.230488 3.357359 4.115253 36 H 2.454013 7.228624 10.618508 6.048644 6.864027 37 H 4.432428 8.683297 11.343818 6.556841 7.249580 38 H 6.777511 10.756124 12.651127 7.953407 8.739333 39 H 7.115036 9.725083 9.756104 5.781457 7.442492 40 H 4.914904 7.361436 7.990887 3.628458 5.628318 41 H 6.571788 4.511272 2.587182 2.247398 3.718469 42 H 8.877322 4.500974 2.596279 5.987313 6.031954 43 H 7.362415 2.555053 4.506449 5.765061 5.382059 44 H 4.131478 2.333045 6.145335 3.360445 2.075468 45 H 3.541330 3.867505 6.737417 2.709968 2.045603 46 H 4.208565 4.652422 5.517227 2.615172 5.169211 47 H 3.467422 4.385062 6.609638 3.938030 5.954658 48 H 4.613151 3.475249 4.914441 3.347503 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471094 6.430073 0.000000 9 N 9.126692 11.223851 7.624447 0.000000 10 C 1.320036 1.359443 5.757212 9.913725 0.000000 11 C 2.203451 1.321397 5.648796 11.281654 2.088134 12 C 2.437898 3.601951 3.345348 9.962425 3.474721 13 C 3.300949 4.375593 2.955876 9.968040 4.273125 14 C 4.630127 5.868081 2.474425 10.036913 5.726410 15 C 5.748119 6.878267 3.182442 10.375476 6.760778 16 C 4.755442 6.435866 1.302892 8.885143 6.014327 17 C 6.081162 8.070230 2.305129 7.760293 7.399284 18 C 5.278197 7.382656 1.379640 6.862141 6.585017 19 C 8.204225 10.357495 6.482197 1.159830 9.076442 20 C 5.642568 7.870183 2.463316 5.387535 6.872809 21 C 6.527349 8.778780 3.726327 4.831194 7.719679 22 C 7.234803 9.490194 4.871041 3.508658 8.321118 23 C 7.159172 9.373914 5.079615 2.595309 8.150792 24 C 6.359786 8.525830 4.247545 3.509393 7.349048 25 C 5.550447 7.734971 2.868460 4.832157 6.669656 26 C 3.994956 4.276682 4.420963 11.309324 4.591431 27 C 4.335505 4.331799 5.188049 11.483585 4.666973 28 C 5.397750 4.862283 6.539124 12.798240 5.478743 29 C 6.091560 5.321052 7.209251 13.882937 6.156718 30 C 5.855058 5.272376 6.682163 13.748334 6.099411 31 C 4.875218 4.768935 5.351404 12.526762 5.365550 32 H 2.099246 2.151317 6.390781 9.632776 1.080819 33 H 3.231604 2.148637 6.123372 12.218407 3.147733 34 H 3.263597 5.011568 1.927939 8.129942 4.385389 35 H 5.106355 6.101958 3.316546 10.930955 6.141947 36 H 6.952725 8.968073 3.347874 7.718477 8.259997 37 H 6.892606 9.098731 4.065751 5.634853 8.110356 38 H 8.053213 10.292532 5.827910 3.491081 9.109576 39 H 6.621176 8.673740 4.887689 3.492365 7.488102 40 H 5.162854 7.232264 2.525348 5.645731 6.252509 41 H 4.127792 4.409822 4.938400 10.682815 4.473108 42 H 7.027724 6.028000 8.283980 14.885513 6.964644 43 H 6.654021 5.950361 7.440823 14.657850 6.873070 44 H 3.262280 3.969340 4.037292 10.875584 4.124863 45 H 2.521346 4.195802 2.736954 9.113822 3.755209 46 H 5.644411 6.908398 3.002427 9.651944 6.641795 47 H 6.655792 7.875217 3.486581 10.576228 7.731741 48 H 6.075161 6.861190 4.184984 11.331885 6.939188 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345452 1.553560 0.000000 14 C 4.760681 2.549376 1.563859 0.000000 15 C 5.838834 3.921349 2.560202 1.535514 0.000000 16 C 5.442695 2.967956 2.521245 1.506466 2.487531 17 C 7.220317 4.774719 4.810340 3.917149 4.684110 18 C 6.667110 4.355022 4.256433 3.668952 4.359841 19 C 10.327651 8.891861 8.889485 8.909644 9.277404 20 C 7.370554 5.318457 5.261466 4.931489 5.495294 21 C 8.339265 6.338362 6.492138 6.137623 6.787274 22 C 9.209785 7.409986 7.554248 7.334117 7.902707 23 C 9.212911 7.603469 7.588094 7.528293 7.942784 24 C 8.345573 6.779652 6.570065 6.589326 6.879449 25 C 7.381634 5.594395 5.322442 5.229921 5.568351 26 C 3.218255 2.512375 1.526219 2.538084 3.003631 27 C 3.604304 3.567579 2.533093 3.629270 3.682439 28 C 4.236465 4.702371 3.806423 4.779020 4.685252 29 C 4.540018 5.064189 4.350955 5.133801 5.126503 30 C 4.234084 4.383329 3.849063 4.427636 4.659262 31 C 3.577136 3.107886 2.563009 3.125077 3.625361 32 H 3.131746 4.461318 5.201040 6.635856 7.615272 33 H 1.080481 2.855222 3.537817 4.813272 5.837725 34 H 4.371100 2.654326 1.924553 2.489223 3.077219 35 H 4.873966 2.750367 2.166517 1.092135 2.154567 36 H 8.144396 5.732751 5.869367 4.953832 5.684025 37 H 8.577701 6.487578 6.781252 6.303492 7.067207 38 H 10.037580 8.262334 8.510653 8.263548 8.883158 39 H 8.598872 7.242924 6.914825 7.064624 7.216571 40 H 6.848942 5.128786 4.619421 4.608397 4.789648 41 H 3.909985 3.807475 2.725251 3.871182 3.833239 42 H 5.363542 6.108754 5.433806 6.185483 6.094424 43 H 4.889638 5.066412 4.698339 5.102186 5.372329 44 H 2.734622 1.090390 2.190282 2.808457 4.227279 45 H 3.309234 1.090325 2.180528 2.761525 4.198280 46 H 6.021909 4.220152 2.781448 2.169407 1.092019 47 H 6.795411 4.715572 3.510935 2.171636 1.092362 48 H 5.800452 4.242458 2.824762 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735004 6.613744 5.702315 0.000000 20 C 3.596563 2.537526 1.474691 4.227705 0.000000 21 C 4.716962 3.034816 2.503557 3.719629 1.400220 22 C 5.972936 4.411657 3.775478 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538426 4.939308 3.764782 2.453884 2.420967 25 C 4.155793 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243160 5.748859 10.259922 6.750093 27 C 4.882331 7.241224 6.555604 10.499994 7.365005 28 C 6.138015 8.535041 7.909635 11.835981 8.746549 29 C 6.585708 8.991334 8.551655 12.881158 9.539879 30 C 5.874077 8.213812 7.955397 12.695060 9.080211 31 C 4.527636 6.847971 6.598203 11.452109 7.747504 32 H 6.810098 8.017868 7.115244 8.890749 7.194276 33 H 5.698029 7.609708 7.193109 11.233267 8.048788 34 H 2.454469 4.196849 3.177050 7.072833 3.773560 35 H 2.120030 4.267154 4.329063 9.790263 5.699082 36 H 3.489788 1.079773 2.208711 6.611321 2.939977 37 H 4.822902 2.753585 2.729187 4.584795 2.161083 38 H 6.859614 5.077238 4.648685 2.675221 3.403700 39 H 6.179885 5.875672 4.633388 2.675751 3.403951 40 H 3.778456 4.022944 2.686421 4.593758 2.150866 41 H 4.904321 7.144037 6.284345 9.742318 6.906710 42 H 7.650922 10.059154 9.629519 13.899886 10.611808 43 H 6.517580 8.772657 8.654726 13.586584 9.854600 44 H 3.356920 5.096206 4.951642 9.788432 6.059788 45 H 2.578859 3.930242 3.508506 8.030268 4.423031 46 H 2.771847 4.806177 4.202771 8.590944 5.103248 47 H 2.697495 4.501157 4.416752 9.468384 5.611667 48 H 3.440342 5.716545 5.412658 10.250078 6.538709 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006321 9.043049 8.998976 7.905701 6.703371 27 C 8.679779 9.582253 9.339099 8.133347 7.057965 28 C 10.062980 10.965590 10.699712 9.473848 8.422840 29 C 10.818806 11.821099 11.682123 10.511754 9.379262 30 C 10.293931 11.396732 11.420323 10.344058 9.121992 31 C 8.937360 10.064564 10.148273 9.122598 7.868161 32 H 7.952068 8.385348 8.109685 7.361114 6.873189 33 H 9.046281 10.004261 10.066009 9.180760 8.133563 34 H 5.092805 5.979294 5.819179 4.710007 3.527848 35 H 6.793357 8.061484 8.385845 7.534764 6.162478 36 H 2.942576 4.261896 5.272324 5.281333 4.281177 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240187 9.027738 8.652639 7.394143 6.420588 42 H 11.896827 12.887986 12.721029 11.531027 10.420445 43 H 11.021285 12.176255 12.283230 11.253331 9.998536 44 H 6.997151 8.149494 8.469872 7.717811 6.493622 45 H 5.341421 6.429041 6.724765 6.024272 4.851343 46 H 6.461978 7.449106 7.319516 6.159797 4.928325 47 H 6.816998 7.974503 8.117386 7.144846 5.828523 48 H 7.844299 8.946458 8.938402 7.824998 6.542889 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561934 5.495515 6.274131 7.041957 7.094947 33 H 3.048125 3.539552 3.914406 3.897659 3.446129 34 H 3.196837 3.609066 4.993437 5.876958 5.635022 35 H 2.758250 4.039958 4.998500 5.055461 4.099253 36 H 7.296790 8.316402 9.605174 10.031076 9.209061 37 H 8.304773 9.118915 10.487697 11.129114 10.479918 38 H 10.014369 10.598375 11.982578 12.807940 12.337851 39 H 8.132912 8.176160 9.463670 10.594407 10.568312 40 H 5.898912 6.138724 7.481901 8.487259 8.321019 41 H 2.145983 1.081634 2.146037 3.402905 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410091 3.868880 3.377354 2.162254 1.083392 44 H 2.751990 3.992007 4.927435 4.986593 4.058083 45 H 3.461332 4.469249 5.690130 6.121478 5.430692 46 H 3.332363 3.678450 4.770894 5.476427 5.248615 47 H 4.010330 4.743115 5.667001 5.990325 5.425990 48 H 2.668836 3.205879 3.956875 4.271316 3.876149 31 32 33 34 35 31 C 0.000000 32 H 6.402700 0.000000 33 H 2.984563 4.162575 0.000000 34 H 4.434894 5.021183 4.936251 0.000000 35 H 2.823616 7.125725 4.719634 3.491900 0.000000 36 H 7.845587 8.831619 8.538824 5.237013 5.212245 37 H 9.101231 8.409852 9.218427 5.623268 6.806159 38 H 10.991069 9.131667 10.836268 7.000012 8.928304 39 H 9.423268 7.409130 9.460421 4.996448 8.072326 40 H 7.125165 6.520649 7.560826 2.753179 5.623827 41 H 3.366997 5.156432 4.121472 3.169296 4.522485 42 H 3.386794 7.800813 4.659690 6.930343 6.062784 43 H 2.135573 7.887683 3.963406 6.556608 4.571929 44 H 2.820930 5.160789 2.697739 3.633233 2.563461 45 H 4.113565 4.604306 3.797373 2.539290 3.069945 46 H 4.259107 7.388532 6.178308 2.649077 3.061377 47 H 4.433045 8.585725 6.758476 3.890601 2.512758 48 H 3.077177 7.833880 5.640281 3.743943 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726919 2.457520 0.000000 39 H 6.291719 4.957230 4.303252 0.000000 40 H 4.747341 4.297981 4.956501 2.472232 0.000000 41 H 8.219774 8.790842 10.066171 7.334456 5.456635 42 H 11.095007 12.212188 13.879326 11.572937 9.508751 43 H 9.718833 11.123548 13.085591 11.530003 9.239117 44 H 5.986356 7.000467 8.945757 8.242467 6.075882 45 H 4.835815 5.446927 7.241111 6.598897 4.560868 46 H 5.817051 6.899464 8.476094 6.381060 4.040924 47 H 5.393131 7.007466 8.908396 7.555875 5.157681 48 H 6.714360 8.125948 9.936994 8.086109 5.700447 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474769 5.983515 4.537931 0.000000 45 H 4.538608 7.176633 6.087118 1.772035 0.000000 46 H 3.518029 6.436369 6.083089 4.762108 4.410772 47 H 4.911951 6.909855 6.006483 4.907688 4.852655 48 H 3.563815 5.172613 4.574427 4.424434 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729766 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4887537173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4462980895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000032 0.000000 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3668 3578. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 0.000001936 0.000001268 2 9 0.000000536 0.000001773 0.000001090 3 9 -0.000001447 -0.000000471 -0.000000672 4 8 -0.000000052 -0.000000290 -0.000000519 5 7 0.000001396 -0.000001058 0.000000621 6 7 0.000001635 -0.000001084 -0.000000584 7 7 0.000002504 -0.000001449 -0.000000186 8 7 0.000000216 0.000000331 0.000000886 9 7 0.000000111 -0.000003101 -0.000001962 10 6 0.000002018 -0.000001546 -0.000000707 11 6 0.000001813 -0.000000283 -0.000000132 12 6 0.000000515 0.000000705 0.000000606 13 6 0.000000361 0.000000573 0.000000052 14 6 -0.000000580 0.000001089 0.000000440 15 6 -0.000001720 0.000001448 0.000000379 16 6 -0.000001098 0.000001151 0.000000350 17 6 0.000000550 0.000001252 0.000000862 18 6 0.000000036 -0.000000095 -0.000000060 19 6 -0.000000430 -0.000002632 -0.000001572 20 6 -0.000000067 -0.000000162 -0.000000382 21 6 0.000000266 -0.000000471 -0.000000286 22 6 0.000000297 -0.000000975 -0.000000505 23 6 0.000000381 -0.000001652 -0.000001265 24 6 -0.000000684 -0.000001577 -0.000001163 25 6 -0.000000686 -0.000001033 -0.000000715 26 6 -0.000000826 0.000000811 0.000000079 27 6 -0.000000862 -0.000000153 0.000000105 28 6 -0.000000753 0.000000017 -0.000000567 29 6 -0.000001103 0.000001084 0.000000309 30 6 -0.000000224 0.000001334 0.000001097 31 6 -0.000000086 0.000001219 0.000000730 32 1 0.000002115 -0.000002289 -0.000001017 33 1 0.000001700 0.000000062 0.000000444 34 1 -0.000000541 -0.000000445 -0.000000070 35 1 -0.000000339 0.000001758 0.000001164 36 1 0.000000367 0.000001462 0.000000831 37 1 0.000000851 0.000000079 0.000000294 38 1 0.000000786 -0.000001190 -0.000000486 39 1 -0.000000965 -0.000002309 -0.000001722 40 1 -0.000000952 -0.000000998 -0.000000763 41 1 -0.000001000 -0.000000614 -0.000000511 42 1 -0.000000906 0.000000852 0.000000292 43 1 -0.000000035 0.000001891 0.000001167 44 1 0.000001429 0.000000810 0.000000858 45 1 0.000001158 0.000000105 0.000000604 46 1 -0.000001935 0.000000787 0.000000057 47 1 -0.000001950 0.000001860 0.000000700 48 1 -0.000001822 0.000001490 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000772 RMS 0.000000130 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 DE= -1.76D-10 DEPred=-1.82D-10 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00169 0.00268 0.00388 0.00503 Eigenvalues --- 0.00666 0.00825 0.00917 0.01171 0.01406 Eigenvalues --- 0.01598 0.01823 0.01833 0.01983 0.02020 Eigenvalues --- 0.02065 0.02096 0.02124 0.02155 0.02181 Eigenvalues --- 0.02195 0.02220 0.02224 0.02262 0.02295 Eigenvalues --- 0.02349 0.02454 0.02473 0.02714 0.02866 Eigenvalues --- 0.03118 0.03221 0.03933 0.04337 0.04452 Eigenvalues --- 0.04570 0.04961 0.05208 0.05437 0.05551 Eigenvalues --- 0.05643 0.05695 0.06251 0.06605 0.07276 Eigenvalues --- 0.07645 0.08070 0.08406 0.08789 0.11093 Eigenvalues --- 0.11870 0.12604 0.13333 0.13744 0.14641 Eigenvalues --- 0.15031 0.15237 0.15460 0.15609 0.15746 Eigenvalues --- 0.15880 0.15905 0.15993 0.16290 0.16837 Eigenvalues --- 0.17745 0.18128 0.19078 0.19382 0.19702 Eigenvalues --- 0.20931 0.21149 0.21440 0.22029 0.22147 Eigenvalues --- 0.22677 0.22817 0.23148 0.23737 0.24077 Eigenvalues --- 0.24591 0.25065 0.25242 0.25764 0.27614 Eigenvalues --- 0.28911 0.29481 0.29761 0.30040 0.31124 Eigenvalues --- 0.31452 0.32381 0.33103 0.33772 0.34088 Eigenvalues --- 0.34304 0.34463 0.34613 0.34753 0.34923 Eigenvalues --- 0.35293 0.35487 0.35503 0.35569 0.35612 Eigenvalues --- 0.35675 0.36003 0.36150 0.36436 0.36492 Eigenvalues --- 0.37382 0.38119 0.38609 0.39197 0.40898 Eigenvalues --- 0.41858 0.42585 0.42953 0.43416 0.44450 Eigenvalues --- 0.45385 0.46023 0.46714 0.46923 0.47568 Eigenvalues --- 0.47645 0.48838 0.49004 0.49334 0.50333 Eigenvalues --- 0.50453 0.52233 0.53367 0.53699 0.58710 Eigenvalues --- 0.62098 0.65591 1.27306 Eigenvalue 1 is 2.53D-12 Eigenvector: D75 D73 D76 D74 D89 1 0.41669 0.39708 0.35391 0.33430 0.22502 D93 D94 D81 D65 D91 1 -0.16180 -0.15485 0.14916 -0.13912 0.13256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 135 134 133 132 131 RFO step: Lambda=-1.00756852D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18517 0.02723 0.48459 0.26205 0.04095 Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 -0.00001 -0.00001 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64603 R34 2.64529 0.00000 0.00000 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.037413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992862 7.927254 6.676613 2 9 0 -2.008229 10.811959 2.835798 3 9 0 2.410627 9.471211 -0.001283 4 8 0 1.072977 8.393576 4.469772 5 7 0 1.117563 11.168648 5.085058 6 7 0 2.150445 10.905438 5.917330 7 7 0 2.702097 12.547876 4.464182 8 7 0 -0.511182 7.358215 6.485999 9 7 0 3.789602 4.282759 11.979360 10 6 0 3.071521 11.757051 5.506394 11 6 0 1.466699 12.143129 4.227417 12 6 0 -0.104993 10.395900 5.144852 13 6 0 -0.064650 9.168947 4.192742 14 6 0 -1.365121 8.318990 4.371646 15 6 0 -1.373245 7.103715 3.433115 16 6 0 -1.499121 7.858962 5.799881 17 6 0 -2.209177 7.235622 8.040153 18 6 0 -0.890790 7.007292 7.765122 19 6 0 2.997888 4.745115 11.268993 20 6 0 0.109876 6.429495 8.681379 21 6 0 -0.108318 6.399053 10.064155 22 6 0 0.832863 5.844372 10.916445 23 6 0 2.017657 5.316996 10.389960 24 6 0 2.251533 5.349780 9.010923 25 6 0 1.300916 5.903286 8.167532 26 6 0 0.061704 9.652655 2.750727 27 6 0 1.187187 9.326296 1.996223 28 6 0 1.312081 9.800876 0.700733 29 6 0 0.351345 10.601346 0.105447 30 6 0 -0.777150 10.933127 0.846806 31 6 0 -0.900399 10.457880 2.141112 32 1 0 4.041859 11.814053 5.979007 33 1 0 0.798905 12.522161 3.467269 34 1 0 0.906316 7.948034 5.319908 35 1 0 -2.219943 8.956323 4.135331 36 1 0 -2.757657 7.021951 8.945373 37 1 0 -1.011567 6.826210 10.485611 38 1 0 0.658260 5.826260 11.986003 39 1 0 3.170410 4.941432 8.606037 40 1 0 1.475875 5.925052 7.098403 41 1 0 1.960862 8.706619 2.429075 42 1 0 0.483647 10.955186 -0.909704 43 1 0 -1.560787 11.556269 0.432869 44 1 0 -0.945943 11.045298 4.899825 45 1 0 -0.211067 10.061037 6.177047 46 1 0 -0.493669 6.482376 3.614189 47 1 0 -2.269503 6.501836 3.599606 48 1 0 -1.364706 7.426089 2.389528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903354 0.000000 3 F 8.727875 5.419679 0.000000 4 O 4.649586 4.244087 4.789670 0.000000 5 N 5.471314 3.867424 5.515812 2.842814 0.000000 6 N 5.991636 5.176789 6.095465 3.092865 1.352332 7 N 7.660128 5.277520 5.430581 4.462317 2.190549 8 N 2.553209 5.243420 7.422031 2.765267 4.374339 9 N 9.348973 12.643181 13.128497 8.981804 10.103795 10 C 7.267290 5.816282 5.999696 4.047435 2.083673 11 C 6.607560 3.972876 5.090388 3.777949 1.344268 12 C 4.096376 3.021115 5.802250 2.419225 1.447535 13 C 4.035572 2.884143 4.879366 1.404330 2.488506 14 C 2.848837 2.997884 5.891214 2.441212 3.846197 15 C 3.717749 3.809338 5.631857 2.953371 5.045466 16 C 1.733374 4.214874 7.179066 2.944604 4.279256 17 C 1.718068 6.317901 9.539662 4.986082 5.938727 18 C 2.539664 6.326326 8.791320 4.078909 5.341640 19 C 8.191767 11.531980 12.235194 7.952733 9.112544 20 C 3.986145 7.606784 9.483360 4.745820 6.033948 21 C 4.704406 8.679432 10.821104 6.055634 7.003087 22 C 6.078712 9.901796 11.612067 6.936548 7.901522 23 C 6.760747 10.171909 11.197761 6.738426 7.949464 24 C 6.292540 9.279716 9.911173 5.592472 7.110382 25 C 4.975522 7.966987 8.982822 4.463959 6.104040 26 C 5.264975 2.373993 3.622696 2.358616 2.976941 27 C 6.429322 3.622535 2.346878 2.646026 3.597223 28 C 7.599615 4.074954 1.344734 4.030300 4.596841 29 C 7.843132 3.614798 2.351433 4.943918 5.070054 30 C 6.923244 2.342291 3.608099 4.795641 4.648461 31 C 5.599397 1.354713 4.065252 3.684864 3.639256 32 H 8.067290 6.891119 6.626741 4.774067 3.125252 33 H 6.766872 3.347170 4.892524 4.257386 2.133256 34 H 4.128519 4.781991 5.735686 0.974174 3.236069 35 H 2.848597 2.275300 6.230479 3.357359 4.115254 36 H 2.454010 7.228603 10.618507 6.048646 6.863997 37 H 4.432414 8.683270 11.343827 6.556850 7.249548 38 H 6.777499 10.756096 12.651146 7.953416 8.739286 39 H 7.115036 9.725073 9.756133 5.781455 7.442426 40 H 4.914909 7.361428 7.990904 3.628448 5.628254 41 H 6.571787 4.511271 2.587185 2.247394 3.718466 42 H 8.877314 4.500972 2.596279 5.987313 6.031965 43 H 7.362400 2.555048 4.506450 5.765061 5.382070 44 H 4.131471 2.333046 6.145338 3.360448 2.075472 45 H 3.541325 3.867508 6.737428 2.709978 2.045605 46 H 4.208573 4.652426 5.517219 2.615165 5.169205 47 H 3.467425 4.385068 6.609630 3.938025 5.954655 48 H 4.613151 3.475254 4.914432 3.347499 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471066 6.430045 0.000000 9 N 9.126606 11.223758 7.624447 0.000000 10 C 1.320036 1.359442 5.757182 9.913626 0.000000 11 C 2.203450 1.321396 5.648770 11.281575 2.088131 12 C 2.437900 3.601953 3.345324 9.962373 3.474721 13 C 3.300948 4.375584 2.955870 9.968025 4.273118 14 C 4.630126 5.868076 2.474427 10.036915 5.726405 15 C 5.748115 6.878256 3.182456 10.375505 6.760767 16 C 4.755434 6.435856 1.302893 8.885145 6.014317 17 C 6.081137 8.070206 2.305127 7.760290 7.399259 18 C 5.278162 7.382623 1.379640 6.862139 6.584981 19 C 8.204147 10.357414 6.482198 1.159831 9.076355 20 C 5.642513 7.870130 2.463316 5.387537 6.872752 21 C 6.527302 8.778733 3.726324 4.831200 7.719631 22 C 7.234747 9.490137 4.871040 3.508666 8.321059 23 C 7.159101 9.373843 5.079617 2.595309 8.150715 24 C 6.359707 8.525752 4.247546 3.509389 7.348961 25 C 5.550372 7.734901 2.868461 4.832153 6.669577 26 C 3.994957 4.276671 4.420962 11.309319 4.591425 27 C 4.335509 4.331784 5.188052 11.483591 4.666967 28 C 5.397759 4.862274 6.539127 12.798249 5.478743 29 C 6.091569 5.321051 7.209250 13.882938 6.156722 30 C 5.855066 5.272380 6.682158 13.748324 6.099416 31 C 4.875222 4.768933 5.351398 12.526747 5.365549 32 H 2.099245 2.151314 6.390752 9.632667 1.080818 33 H 3.231602 2.148636 6.123348 12.218336 3.147731 34 H 3.263589 5.011552 1.927940 8.129938 4.385374 35 H 5.106356 6.101957 3.316543 10.930949 6.141945 36 H 6.952696 8.968045 3.347872 7.718475 8.259968 37 H 6.892577 9.098702 4.065749 5.634861 8.110328 38 H 8.053164 10.292482 5.827909 3.491095 9.109525 39 H 6.621091 8.673654 4.887691 3.492357 7.488006 40 H 5.162773 7.232188 2.525349 5.645725 6.252423 41 H 4.127793 4.409802 4.938403 10.682827 4.473097 42 H 7.027738 6.028005 8.283979 14.885517 6.964654 43 H 6.654032 5.950375 7.440814 14.657834 6.873082 44 H 3.262284 3.969348 4.037269 10.875530 4.124868 45 H 2.521350 4.195808 2.736926 9.113764 3.755213 46 H 5.644403 6.908380 3.002448 9.651986 6.641778 47 H 6.655787 7.875208 3.486595 10.576263 7.731731 48 H 6.075159 6.861180 4.184995 11.331916 6.939179 11 12 13 14 15 11 C 0.000000 12 C 2.522838 0.000000 13 C 3.345443 1.553562 0.000000 14 C 4.760677 2.549378 1.563860 0.000000 15 C 5.838826 3.921350 2.560203 1.535512 0.000000 16 C 5.442685 2.967947 2.521243 1.506465 2.487534 17 C 7.220294 4.774695 4.810334 3.917150 4.684120 18 C 6.667079 4.354993 4.256426 3.668954 4.359857 19 C 10.327581 8.891814 8.889475 8.909648 9.277434 20 C 7.370506 5.318417 5.261456 4.931491 5.495316 21 C 8.339220 6.338323 6.492127 6.137619 6.787289 22 C 9.209733 7.409944 7.554238 7.334117 7.902727 23 C 9.212848 7.603425 7.588086 7.528297 7.942813 24 C 8.345506 6.779605 6.570054 6.589331 6.879480 25 C 7.381573 5.594350 5.322431 5.229926 5.568382 26 C 3.218243 2.512376 1.526219 2.538084 3.003635 27 C 3.604289 3.567583 2.533091 3.629267 3.682437 28 C 4.236455 4.702377 3.806422 4.779017 4.685249 29 C 4.540015 5.064193 4.350953 5.133796 5.126500 30 C 4.234087 4.383333 3.849061 4.427631 4.659261 31 C 3.577134 3.107888 2.563008 3.125076 3.625366 32 H 3.131742 4.461318 5.201033 6.635851 7.615261 33 H 1.080481 2.855223 3.537807 4.813269 5.837718 34 H 4.371086 2.654325 1.924554 2.489224 3.077216 35 H 4.873966 2.750369 2.166516 1.092135 2.154567 36 H 8.144370 5.732723 5.869359 4.953831 5.684037 37 H 8.577670 6.487548 6.781245 6.303489 7.067215 38 H 10.037533 8.262295 8.510645 8.263547 8.883175 39 H 8.598801 7.242879 6.914816 7.064631 7.216606 40 H 6.848877 5.128741 4.619409 4.608405 4.789684 41 H 3.909965 3.807476 2.725247 3.871176 3.833232 42 H 5.363545 6.108760 5.433805 6.185477 6.094419 43 H 4.889650 5.066416 4.698338 5.102178 5.372325 44 H 2.734631 1.090391 2.190282 2.808459 4.227281 45 H 3.309239 1.090327 2.180534 2.761529 4.198282 46 H 6.021895 4.220151 2.781447 2.169406 1.092019 47 H 6.795405 4.715572 3.510935 2.171635 1.092362 48 H 5.800445 4.242460 2.824762 2.173951 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226563 1.365987 0.000000 19 C 7.735006 6.613740 5.702313 0.000000 20 C 3.596564 2.537521 1.474688 4.227706 0.000000 21 C 4.716959 3.034805 2.503551 3.719632 1.400216 22 C 5.972935 4.411648 3.775473 2.453567 2.420868 23 C 6.316498 5.202773 4.266841 1.435479 2.792228 24 C 5.538429 4.939304 3.764779 2.453884 2.420967 25 C 4.155797 3.756607 2.486832 3.720233 1.399825 26 C 3.866632 6.243154 5.748856 10.259921 6.750089 27 C 4.882329 7.241222 6.555606 10.500006 7.365009 28 C 6.138013 8.535038 7.909637 11.835995 8.746554 29 C 6.585702 8.991325 8.551652 12.881164 9.539876 30 C 5.874069 8.213798 7.955388 12.695054 9.080201 31 C 4.527630 6.847958 6.598193 11.452098 7.747492 32 H 6.810088 8.017843 7.115209 8.890653 7.194218 33 H 5.698020 7.609686 7.193080 11.233204 8.048744 34 H 2.454472 4.196851 3.177052 7.072833 3.773561 35 H 2.120027 4.267150 4.329060 9.790259 5.699076 36 H 3.489788 1.079773 2.208710 6.611315 2.939973 37 H 4.822899 2.753571 2.729183 4.584798 2.161081 38 H 6.859612 5.077227 4.648680 2.675226 3.403698 39 H 6.179888 5.875669 4.633385 2.675750 3.403951 40 H 3.778461 4.022945 2.686421 4.593756 2.150867 41 H 4.904319 7.144036 6.284349 9.742335 6.906718 42 H 7.650915 10.059145 9.629515 13.899894 10.611807 43 H 6.517569 8.772638 8.654712 13.586571 9.854585 44 H 3.356910 5.096180 4.951613 9.788381 6.059747 45 H 2.578851 3.930213 3.508470 8.030213 4.422982 46 H 2.771854 4.806195 4.202796 8.590988 5.103281 47 H 2.697497 4.501171 4.416770 9.468420 5.611692 48 H 3.440342 5.716553 5.412671 10.250110 6.538729 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407648 1.399661 0.000000 24 C 2.789116 2.426574 1.399113 0.000000 25 C 2.414312 2.789098 2.407621 1.386128 0.000000 26 C 8.006314 9.043045 8.998976 7.905703 6.703371 27 C 8.679782 9.582260 9.339110 8.133359 7.057973 28 C 10.062982 10.965598 10.699726 9.473863 8.422851 29 C 10.818799 11.821097 11.682129 10.511762 9.379268 30 C 10.293915 11.396719 11.420318 10.344056 9.121989 31 C 8.937342 10.064548 10.148263 9.122591 7.868154 32 H 7.952021 8.385288 8.109602 7.361020 6.873105 33 H 9.046237 10.004211 10.065953 9.180701 8.133510 34 H 5.092809 5.979299 5.819181 4.710002 3.527841 35 H 6.793346 8.061475 8.385842 7.534763 6.162477 36 H 2.942562 4.261883 5.272317 5.281329 4.281175 37 H 1.084411 2.133435 3.385716 3.873290 3.401890 38 H 2.146913 1.083867 2.157466 3.408321 3.872939 39 H 3.873090 3.408433 2.156912 1.083981 2.147664 40 H 3.395590 3.872650 3.390812 2.142502 1.083569 41 H 8.240195 9.027752 8.652656 7.394159 6.420599 42 H 11.896821 12.887986 12.721037 11.531038 10.420453 43 H 11.021262 12.176235 12.283218 11.253324 9.998528 44 H 6.997107 8.149448 8.469826 7.717765 6.493579 45 H 5.341375 6.428992 6.724713 6.024217 4.851289 46 H 6.462005 7.449140 7.319559 6.159841 4.928368 47 H 6.817014 7.974526 8.117419 7.144882 5.828559 48 H 7.844311 8.946477 8.938432 7.825031 6.542920 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825139 2.428872 1.384966 0.000000 30 C 2.442990 2.785981 2.380802 1.390393 0.000000 31 C 1.394870 2.378969 2.720554 2.394029 1.384297 32 H 5.561930 5.495512 6.274133 7.041963 7.094954 33 H 3.048108 3.539532 3.914391 3.897650 3.446128 34 H 3.196841 3.609069 4.993441 5.876960 5.635023 35 H 2.758245 4.039950 4.998492 5.055451 4.099244 36 H 7.296782 8.316399 9.605169 10.031064 9.209044 37 H 8.304766 9.118918 10.487699 11.129106 10.479899 38 H 10.014364 10.598383 11.982586 12.807937 12.337836 39 H 8.132917 8.176176 9.463689 10.594422 10.568316 40 H 5.898914 6.138733 7.481913 8.487268 8.321022 41 H 2.145984 1.081634 2.146038 3.402907 3.867509 42 H 3.908117 3.404800 2.147613 1.083162 2.162273 43 H 3.410087 3.868878 3.377355 2.162252 1.083391 44 H 2.751986 3.992006 4.927437 4.986593 4.058083 45 H 3.461336 4.469256 5.690139 6.121484 5.430696 46 H 3.332368 3.678447 4.770891 5.476425 5.248615 47 H 4.010334 4.743113 5.666999 5.990323 5.425990 48 H 2.668840 3.205876 3.956871 4.271313 3.876149 31 32 33 34 35 31 C 0.000000 32 H 6.402700 0.000000 33 H 2.984557 4.162571 0.000000 34 H 4.434895 5.021170 4.936238 0.000000 35 H 2.823611 7.125723 4.719634 3.491900 0.000000 36 H 7.845571 8.831590 8.538798 5.237014 5.212239 37 H 9.101212 8.409827 9.218395 5.623278 6.806146 38 H 10.991051 9.131616 10.836222 7.000020 8.928292 39 H 9.423267 7.409024 9.460361 4.996441 8.072328 40 H 7.125163 6.520556 7.560771 2.753161 5.623830 41 H 3.366995 5.156424 4.121450 3.169296 4.522477 42 H 3.386794 7.800825 4.659688 6.930345 6.062774 43 H 2.135571 7.887696 3.963417 6.556608 4.571917 44 H 2.820928 5.160793 2.697746 3.633233 2.563464 45 H 4.113567 4.604310 3.797377 2.539294 3.069948 46 H 4.259110 7.388516 6.178295 2.649073 3.061377 47 H 4.433050 8.585714 6.758472 3.890597 2.512760 48 H 3.077182 7.833871 5.640274 3.743941 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.336553 0.000000 38 H 4.726902 2.457519 0.000000 39 H 6.291716 4.957229 4.303253 0.000000 40 H 4.747344 4.297980 4.956499 2.472230 0.000000 41 H 8.219773 8.790851 10.066187 7.334474 5.456643 42 H 11.094996 12.212180 13.879324 11.572954 9.508761 43 H 9.718810 11.123522 13.085568 11.530003 9.239116 44 H 5.986325 7.000430 8.945711 8.242424 6.075843 45 H 4.835782 5.446892 7.241066 6.598843 4.560815 46 H 5.817071 6.899485 8.476125 6.381107 4.040973 47 H 5.393147 7.007474 8.908415 7.555916 5.157723 48 H 6.714369 8.125954 9.937011 8.086148 5.700484 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518633 0.000000 44 H 4.474767 5.983517 4.537932 0.000000 45 H 4.538614 7.176641 6.087121 1.772035 0.000000 46 H 3.518022 6.436364 6.083086 4.762108 4.410773 47 H 4.911945 6.909851 6.006479 4.907691 4.852656 48 H 3.563808 5.172607 4.574424 4.424436 4.755958 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319503 0.0729769 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 3126.4907983263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4483426374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000017 -0.000007 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 3665 3569. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3665 3569. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 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 0.000000461 0.000002178 0.000000282 2 9 0.000000297 0.000002007 0.000001682 3 9 -0.000001467 -0.000000182 -0.000000639 4 8 -0.000001179 -0.000000391 0.000001109 5 7 0.000002138 0.000000335 -0.000000684 6 7 0.000001137 -0.000001576 -0.000000213 7 7 0.000002172 -0.000001944 -0.000000365 8 7 -0.000000218 0.000000536 -0.000000627 9 7 -0.000000837 -0.000002894 -0.000002310 10 6 0.000002809 -0.000000985 0.000000028 11 6 -0.000000205 -0.000000476 0.000000347 12 6 0.000000699 0.000000300 0.000000208 13 6 -0.000000442 0.000000177 0.000001014 14 6 -0.000000097 0.000002028 0.000001087 15 6 -0.000002085 0.000001116 0.000000364 16 6 -0.000000373 0.000000189 0.000002867 17 6 -0.000000913 0.000001367 0.000001576 18 6 -0.000000452 0.000001217 -0.000001758 19 6 0.000000186 -0.000002727 -0.000001438 20 6 0.000000858 -0.000001102 -0.000001932 21 6 0.000000525 -0.000000825 0.000003063 22 6 0.000000741 -0.000001141 -0.000000543 23 6 -0.000000236 -0.000001612 -0.000002038 24 6 -0.000000223 -0.000001873 0.000000274 25 6 -0.000000380 -0.000001106 -0.000001742 26 6 0.000002192 -0.000001712 0.000001303 27 6 -0.000000532 0.000000071 -0.000000173 28 6 -0.000002459 0.000000519 -0.000000078 29 6 0.000001327 -0.000000429 -0.000000423 30 6 -0.000000521 0.000001831 0.000000524 31 6 -0.000002203 0.000001935 0.000000177 32 1 0.000002725 -0.000002562 -0.000000664 33 1 0.000001790 -0.000000027 0.000000324 34 1 -0.000000168 0.000000750 -0.000001892 35 1 -0.000000675 0.000001789 0.000000765 36 1 0.000000326 0.000001247 0.000000831 37 1 0.000000940 0.000000248 0.000000251 38 1 0.000000870 -0.000001063 -0.000000655 39 1 -0.000000951 -0.000002075 -0.000001714 40 1 -0.000001156 -0.000001046 -0.000000620 41 1 -0.000001374 -0.000000264 -0.000000767 42 1 -0.000001192 0.000001005 0.000000561 43 1 -0.000000161 0.000002233 0.000001086 44 1 0.000002204 0.000000775 0.000000911 45 1 0.000001567 0.000000152 -0.000000319 46 1 -0.000001764 0.000000696 0.000000144 47 1 -0.000001842 0.000001952 0.000000540 48 1 -0.000001856 0.000001360 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003063 RMS 0.000001300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002763 RMS 0.000000452 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= 1.31D-10 DEPred=-3.04D-11 R=-4.33D+00 Trust test=-4.33D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00221 0.00325 0.00436 0.00689 Eigenvalues --- 0.00783 0.00888 0.00978 0.01120 0.01297 Eigenvalues --- 0.01506 0.01646 0.01833 0.01956 0.02030 Eigenvalues --- 0.02062 0.02083 0.02119 0.02134 0.02171 Eigenvalues --- 0.02175 0.02212 0.02222 0.02265 0.02339 Eigenvalues --- 0.02375 0.02417 0.02482 0.02531 0.02847 Eigenvalues --- 0.02893 0.03458 0.03716 0.04330 0.04531 Eigenvalues --- 0.04667 0.05075 0.05265 0.05465 0.05498 Eigenvalues --- 0.05607 0.05919 0.06053 0.06426 0.07026 Eigenvalues --- 0.07930 0.08000 0.08433 0.08774 0.11332 Eigenvalues --- 0.11993 0.13251 0.13770 0.14103 0.14575 Eigenvalues --- 0.15178 0.15411 0.15581 0.15757 0.15765 Eigenvalues --- 0.15893 0.15949 0.15977 0.16059 0.16989 Eigenvalues --- 0.18292 0.19130 0.19365 0.20038 0.20138 Eigenvalues --- 0.21021 0.21305 0.21595 0.22082 0.22234 Eigenvalues --- 0.22650 0.22944 0.23685 0.23710 0.24319 Eigenvalues --- 0.25130 0.25291 0.25742 0.26679 0.27149 Eigenvalues --- 0.28874 0.29064 0.29776 0.30293 0.31418 Eigenvalues --- 0.31884 0.32741 0.33100 0.33791 0.34229 Eigenvalues --- 0.34485 0.34586 0.34741 0.35013 0.35140 Eigenvalues --- 0.35371 0.35495 0.35533 0.35623 0.35707 Eigenvalues --- 0.35799 0.36120 0.36187 0.36376 0.36709 Eigenvalues --- 0.37441 0.37981 0.38886 0.39467 0.40751 Eigenvalues --- 0.41505 0.42852 0.43868 0.44205 0.44444 Eigenvalues --- 0.45582 0.46252 0.46465 0.47014 0.47619 Eigenvalues --- 0.47756 0.48488 0.48752 0.49871 0.50503 Eigenvalues --- 0.51141 0.52347 0.53864 0.54079 0.58820 Eigenvalues --- 0.62732 0.66150 1.27146 Eigenvalue 1 is 2.20D-11 Eigenvector: D89 D18 D93 D15 D19 1 0.25837 0.22456 -0.20385 0.19964 0.19325 D61 D62 D60 D75 D91 1 0.19147 0.18879 0.18464 0.18230 0.18080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 136 135 134 133 132 RFO step: Lambda=-9.45366403D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06777 0.23650 0.10583 0.39665 0.19325 Iteration 1 RMS(Cart)= 0.00003765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00001 0.00000 0.00001 2.64603 R34 2.64529 0.00000 0.00000 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3.10858 0.00000 -0.00001 0.00000 -0.00001 3.10856 D107 -3.13280 0.00000 0.00001 -0.00001 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13925 0.00000 0.00000 0.00000 -0.00001 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 -0.00001 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00001 -3.13693 D113 -3.14047 0.00000 0.00001 0.00000 0.00001 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14015 0.00000 -0.00001 0.00000 -0.00001 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 -0.00001 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00001 0.00000 0.00001 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00001 0.00000 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.400334D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992855 7.927284 6.676634 2 9 0 -2.008234 10.811942 2.835763 3 9 0 2.410665 9.471198 -0.001257 4 8 0 1.072978 8.393602 4.469790 5 7 0 1.117540 11.168681 5.085041 6 7 0 2.150428 10.905484 5.917312 7 7 0 2.702056 12.547929 4.464165 8 7 0 -0.511179 7.358225 6.486011 9 7 0 3.789571 4.282633 11.979328 10 6 0 3.071492 11.757110 5.506376 11 6 0 1.466661 12.143168 4.227401 12 6 0 -0.105011 10.395924 5.144838 13 6 0 -0.064655 9.168959 4.192745 14 6 0 -1.365122 8.318997 4.371660 15 6 0 -1.373236 7.103708 3.433148 16 6 0 -1.499120 7.858978 5.799898 17 6 0 -2.209171 7.235646 8.040172 18 6 0 -0.890788 7.007301 7.765134 19 6 0 2.997877 4.745034 11.268967 20 6 0 0.109880 6.429492 8.681384 21 6 0 -0.108296 6.399061 10.064167 22 6 0 0.832886 5.844365 10.916446 23 6 0 2.017662 5.316959 10.389946 24 6 0 2.251523 5.349738 9.010908 25 6 0 1.300905 5.903262 8.167526 26 6 0 0.061707 9.652646 2.750725 27 6 0 1.187199 9.326287 1.996235 28 6 0 1.312105 9.800857 0.700742 29 6 0 0.351375 10.601321 0.105441 30 6 0 -0.777131 10.933104 0.846785 31 6 0 -0.900397 10.457862 2.141091 32 1 0 4.041829 11.814124 5.978989 33 1 0 0.798861 12.522191 3.467253 34 1 0 0.906319 7.948068 5.319929 35 1 0 -2.219949 8.956321 4.135336 36 1 0 -2.757654 7.021978 8.945391 37 1 0 -1.011528 6.826242 10.485634 38 1 0 0.658298 5.826260 11.986006 39 1 0 3.170386 4.941370 8.606011 40 1 0 1.475850 5.925017 7.098395 41 1 0 1.960873 8.706618 2.429100 42 1 0 0.483688 10.955161 -0.909709 43 1 0 -1.560762 11.556246 0.432835 44 1 0 -0.945956 11.045317 4.899793 45 1 0 -0.211093 10.061070 6.177036 46 1 0 -0.493665 6.482367 3.614248 47 1 0 -2.269499 6.501836 3.599634 48 1 0 -1.364678 7.426064 2.389556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727883 5.419681 0.000000 4 O 4.649582 4.244087 4.789664 0.000000 5 N 5.471305 3.867425 5.515800 2.842813 0.000000 6 N 5.991628 5.176790 6.095437 3.092858 1.352333 7 N 7.660117 5.277515 5.430577 4.462327 2.190549 8 N 2.553211 5.243439 7.422027 2.765268 4.374359 9 N 9.348976 12.643227 13.128480 8.981821 10.103890 10 C 7.267281 5.816281 5.999675 4.047438 2.083674 11 C 6.607550 3.972872 5.090394 3.777961 1.344269 12 C 4.096368 3.021118 5.802244 2.419223 1.447535 13 C 4.035569 2.884145 4.879366 1.404329 2.488507 14 C 2.848836 2.997890 5.891225 2.441214 3.846195 15 C 3.717748 3.809343 5.631879 2.953374 5.045466 16 C 1.733372 4.214890 7.179072 2.944605 4.279260 17 C 1.718069 6.317923 9.539663 4.986080 5.938735 18 C 2.539663 6.326348 8.791315 4.078909 5.341663 19 C 8.191771 11.532018 12.235170 7.952741 9.112620 20 C 3.986147 7.606810 9.483345 4.745820 6.033984 21 C 4.704416 8.679465 10.821088 6.055630 7.003117 22 C 6.078722 9.901830 11.612043 6.936543 7.901560 23 C 6.760751 10.171939 11.197734 6.738428 7.949521 24 C 6.292541 9.279742 9.911149 5.592480 7.110446 25 C 4.975521 7.967009 8.982803 4.463967 6.104095 26 C 5.264978 2.373995 3.622697 2.358611 2.976941 27 C 6.429324 3.622537 2.346879 2.646020 3.597220 28 C 7.599622 4.074955 1.344734 4.030295 4.596834 29 C 7.843146 3.614800 2.351433 4.943913 5.070042 30 C 6.923260 2.342291 3.608100 4.795638 4.648451 31 C 5.599407 1.354712 4.065254 3.684863 3.639255 32 H 8.067281 6.891117 6.626714 4.774069 3.125253 33 H 6.766861 3.347165 4.892548 4.257401 2.133257 34 H 4.128516 4.781994 5.735678 0.974172 3.236067 35 H 2.848596 2.275312 6.230497 3.357362 4.115253 36 H 2.454008 7.228624 10.618507 6.048644 6.864005 37 H 4.432429 8.683303 11.343812 6.556840 7.249559 38 H 6.777511 10.756132 12.651120 7.953409 8.739318 39 H 7.115035 9.725095 9.756104 5.781466 7.442500 40 H 4.914905 7.361447 7.990890 3.628468 5.628320 41 H 6.571783 4.511272 2.587186 2.247388 3.718466 42 H 8.877331 4.500972 2.596280 5.987308 6.031948 43 H 7.362424 2.555051 4.506450 5.765059 5.382057 44 H 4.131476 2.333049 6.145327 3.360444 2.075464 45 H 3.541305 3.867509 6.737423 2.709977 2.045610 46 H 4.208557 4.652438 5.517256 2.615175 5.169212 47 H 3.467431 4.385063 6.609649 3.938033 5.954655 48 H 4.613158 3.475260 4.914446 3.347487 5.237769 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471086 6.430068 0.000000 9 N 9.126717 11.223880 7.624450 0.000000 10 C 1.320036 1.359442 5.757205 9.913755 0.000000 11 C 2.203452 1.321396 5.648793 11.281680 2.088133 12 C 2.437903 3.601953 3.345345 9.962446 3.474724 13 C 3.300945 4.375591 2.955878 9.968055 4.273121 14 C 4.630123 5.868079 2.474426 10.036917 5.726407 15 C 5.748111 6.878266 3.182436 10.375463 6.760772 16 C 4.755437 6.435862 1.302894 8.885147 6.014323 17 C 6.081147 8.070213 2.305129 7.760293 7.399268 18 C 5.278188 7.382648 1.379640 6.862142 6.585008 19 C 8.204238 10.357510 6.482199 1.159830 9.076457 20 C 5.642555 7.870170 2.463314 5.387538 6.872796 21 C 6.527334 8.778763 3.726326 4.831198 7.719663 22 C 7.234789 9.490179 4.871040 3.508662 8.321104 23 C 7.159168 9.373911 5.079617 2.595309 8.150789 24 C 6.359785 8.525832 4.247545 3.509391 7.349048 25 C 5.550439 7.734967 2.868459 4.832156 6.669650 26 C 3.994951 4.276679 4.420966 11.309338 4.591425 27 C 4.335495 4.331795 5.188049 11.483593 4.666963 28 C 5.397740 4.862276 6.539126 12.798248 5.478731 29 C 6.091548 5.321039 7.209255 13.882947 6.156702 30 C 5.855050 5.272366 6.682168 13.748347 6.099400 31 C 4.875217 4.768933 5.351409 12.526778 5.365546 32 H 2.099246 2.151315 6.390774 9.632811 1.080819 33 H 3.231604 2.148638 6.123369 12.218431 3.147732 34 H 3.263584 5.011559 1.927943 8.129954 4.385377 35 H 5.106355 6.101960 3.316546 10.930960 6.141947 36 H 6.952707 8.968052 3.347874 7.718480 8.259978 37 H 6.892586 9.098709 4.065751 5.634857 8.110334 38 H 8.053199 10.292516 5.827910 3.491089 9.109561 39 H 6.621183 8.673751 4.887689 3.492362 7.488112 40 H 5.162854 7.232269 2.525348 5.645727 6.252512 41 H 4.127779 4.409819 4.938394 10.682819 4.473097 42 H 7.027710 6.027984 8.283985 14.885522 6.964625 43 H 6.654015 5.950351 7.440830 14.657865 6.873059 44 H 3.262283 3.969333 4.037298 10.875611 4.124861 45 H 2.521363 4.195811 2.736949 9.113849 3.755223 46 H 5.644404 6.908403 3.002409 9.651918 6.641792 47 H 6.655787 7.875215 3.486584 10.576222 7.731737 48 H 6.075145 6.861182 4.184974 11.331865 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345452 1.553561 0.000000 14 C 4.760681 2.549374 1.563860 0.000000 15 C 5.838837 3.921347 2.560202 1.535513 0.000000 16 C 5.442692 2.967952 2.521246 1.506466 2.487526 17 C 7.220301 4.774705 4.810337 3.917149 4.684108 18 C 6.667103 4.355016 4.256434 3.668952 4.359835 19 C 10.327665 8.891874 8.889496 8.909648 9.277394 20 C 7.370544 5.318450 5.261465 4.931489 5.495287 21 C 8.339251 6.338353 6.492137 6.137622 6.787269 22 C 9.209773 7.409980 7.554248 7.334117 7.902701 23 C 9.212909 7.603471 7.588099 7.528295 7.942777 24 C 8.345576 6.779656 6.570070 6.589328 6.879440 25 C 7.381632 5.594395 5.322445 5.229922 5.568343 26 C 3.218256 2.512376 1.526219 2.538088 3.003639 27 C 3.604306 3.567580 2.533091 3.629272 3.682446 28 C 4.236465 4.702373 3.806423 4.779026 4.685266 29 C 4.540012 5.064188 4.350954 5.133809 5.126521 30 C 4.234079 4.383329 3.849062 4.427644 4.659280 31 C 3.577137 3.107889 2.563010 3.125084 3.625374 32 H 3.131744 4.461320 5.201036 6.635852 7.615265 33 H 1.080481 2.855221 3.537819 4.813274 5.837733 34 H 4.371094 2.654325 1.924554 2.489226 3.077216 35 H 4.873968 2.750366 2.166518 1.092135 2.154568 36 H 8.144376 5.732733 5.869362 4.953829 5.684023 37 H 8.577681 6.487565 6.781249 6.303493 7.067204 38 H 10.037566 8.262327 8.510653 8.263549 8.883152 39 H 8.598884 7.242934 6.914833 7.064625 7.216559 40 H 6.848949 5.128793 4.619428 4.608400 4.789639 41 H 3.909988 3.807474 2.725247 3.871179 3.833239 42 H 5.363534 6.108752 5.433805 6.185493 6.094446 43 H 4.889632 5.066412 4.698340 5.102195 5.372349 44 H 2.734613 1.090389 2.190280 2.808459 4.227280 45 H 3.309240 1.090327 2.180531 2.761518 4.198272 46 H 6.021919 4.220152 2.781454 2.169406 1.092020 47 H 6.795412 4.715569 3.510935 2.171635 1.092362 48 H 5.800451 4.242453 2.824754 2.173952 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735007 6.613745 5.702316 0.000000 20 C 3.596563 2.537526 1.474690 4.227708 0.000000 21 C 4.716963 3.034816 2.503558 3.719631 1.400220 22 C 5.972937 4.411658 3.775479 2.453566 2.420871 23 C 6.316498 5.202779 4.266845 1.435478 2.792229 24 C 5.538428 4.939308 3.764781 2.453883 2.420968 25 C 4.155794 3.756608 2.486833 3.720234 1.399825 26 C 3.866638 6.243159 5.748861 10.259932 6.750093 27 C 4.882331 7.241222 6.555603 10.499999 7.365002 28 C 6.138019 8.535042 7.909636 11.835986 8.746548 29 C 6.585714 8.991337 8.551658 12.881164 9.539878 30 C 5.874083 8.213815 7.955401 12.695069 9.080212 31 C 4.527642 6.847973 6.598207 11.452121 7.747506 32 H 6.810093 8.017852 7.115236 8.890767 7.194263 33 H 5.698027 7.609692 7.193102 11.233280 8.048778 34 H 2.454474 4.196850 3.177053 7.072842 3.773562 35 H 2.120029 4.267152 4.329063 9.790267 5.699080 36 H 3.489785 1.079772 2.208712 6.611325 2.939981 37 H 4.822904 2.753587 2.729190 4.584797 2.161084 38 H 6.859615 5.077239 4.648686 2.675225 3.403701 39 H 6.179885 5.875671 4.633387 2.675751 3.403951 40 H 3.778458 4.022944 2.686421 4.593756 2.150866 41 H 4.904317 7.144030 6.284339 9.742318 6.906702 42 H 7.650929 10.059159 9.629522 13.899891 10.611808 43 H 6.517589 8.772662 8.654732 13.586595 9.854603 44 H 3.356924 5.096204 4.951646 9.788450 6.059790 45 H 2.578848 3.930218 3.508497 8.030286 4.423024 46 H 2.771834 4.806163 4.202752 8.590921 5.103228 47 H 2.697496 4.501166 4.416756 9.468383 5.611672 48 H 3.440338 5.716545 5.412650 10.250061 6.538698 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407648 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414314 2.789099 2.407622 1.386130 0.000000 26 C 8.006320 9.043049 8.998980 7.905707 6.703375 27 C 8.679775 9.582248 9.339098 8.133349 7.057964 28 C 10.062976 10.965587 10.699712 9.473850 8.422841 29 C 10.818804 11.821097 11.682125 10.511757 9.379264 30 C 10.293932 11.396732 11.420328 10.344062 9.121995 31 C 8.937362 10.064566 10.148279 9.122605 7.868166 32 H 7.952052 8.385334 8.109682 7.361115 6.873184 33 H 9.046266 10.004249 10.066008 9.180763 8.133562 34 H 5.092805 5.979295 5.819183 4.710013 3.527852 35 H 6.793357 8.061484 8.385848 7.534766 6.162478 36 H 2.942581 4.261902 5.272330 5.281338 4.281180 37 H 1.084410 2.133435 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157467 3.408320 3.872940 39 H 3.873091 3.408433 2.156912 1.083982 2.147664 40 H 3.395591 3.872651 3.390812 2.142503 1.083568 41 H 8.240178 9.027729 8.652634 7.394140 6.420584 42 H 11.896826 12.887984 12.721030 11.531030 10.420448 43 H 11.021288 12.176258 12.283236 11.253337 9.998541 44 H 6.997152 8.149497 8.469882 7.717821 6.493628 45 H 5.341411 6.429036 6.724771 6.024281 4.851346 46 H 6.461959 7.449087 7.319497 6.159777 4.928305 47 H 6.817005 7.974510 8.117390 7.144848 5.828526 48 H 7.844290 8.946447 8.938388 7.824982 6.542874 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405804 1.385324 0.000000 29 C 2.825141 2.428872 1.384965 0.000000 30 C 2.442992 2.785981 2.380802 1.390395 0.000000 31 C 1.394873 2.378971 2.720556 2.394032 1.384297 32 H 5.561929 5.495505 6.274116 7.041940 7.094935 33 H 3.048130 3.539562 3.914417 3.897662 3.446129 34 H 3.196837 3.609061 4.993434 5.876955 5.635021 35 H 2.758255 4.039961 4.998509 5.055472 4.099264 36 H 7.296787 8.316398 9.605173 10.031076 9.209060 37 H 8.304770 9.118910 10.487694 11.129112 10.479917 38 H 10.014369 10.598370 11.982574 12.807937 12.337851 39 H 8.132920 8.176164 9.463673 10.594412 10.568318 40 H 5.898920 6.138729 7.481906 8.487265 8.321027 41 H 2.145983 1.081634 2.146039 3.402907 3.867510 42 H 3.908119 3.404802 2.147614 1.083162 2.162273 43 H 3.410089 3.868880 3.377355 2.162253 1.083392 44 H 2.751983 3.992000 4.927428 4.986583 4.058075 45 H 3.461335 4.469253 5.690136 6.121480 5.430692 46 H 3.332383 3.678471 4.770922 5.476459 5.248644 47 H 4.010334 4.743119 5.667010 5.990338 5.426000 48 H 2.668836 3.205874 3.956880 4.271332 3.876168 31 32 33 34 35 31 C 0.000000 32 H 6.402695 0.000000 33 H 2.984566 4.162573 0.000000 34 H 4.434896 5.021172 4.936248 0.000000 35 H 2.823625 7.125725 4.719638 3.491903 0.000000 36 H 7.845585 8.831601 8.538801 5.237014 5.212239 37 H 9.101231 8.409830 9.218406 5.623268 6.806159 38 H 10.991070 9.131651 10.836254 7.000012 8.928304 39 H 9.423277 7.409143 9.460433 4.996455 8.072327 40 H 7.125174 6.520652 7.560834 2.753188 5.623829 41 H 3.366998 5.156421 4.121483 3.169286 4.522485 42 H 3.386795 7.800792 4.659690 6.930340 6.062797 43 H 2.135572 7.887671 3.963403 6.556609 4.571942 44 H 2.820925 5.160787 2.697724 3.633234 2.563466 45 H 4.113567 4.604321 3.797374 2.539295 3.069936 46 H 4.259129 7.388528 6.178325 2.649072 3.061378 47 H 4.433050 8.585721 6.758479 3.890607 2.512753 48 H 3.077189 7.833864 5.640287 3.743929 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.336582 0.000000 38 H 4.726924 2.457519 0.000000 39 H 6.291722 4.957230 4.303253 0.000000 40 H 4.747344 4.297981 4.956500 2.472229 0.000000 41 H 8.219766 8.790831 10.066162 7.334455 5.456635 42 H 11.095009 12.212186 13.879323 11.572941 9.508757 43 H 9.718835 11.123550 13.085593 11.530011 9.239126 44 H 5.986349 7.000465 8.945759 8.242481 6.075892 45 H 4.835787 5.446910 7.241105 6.598913 4.560879 46 H 5.817036 6.899448 8.476075 6.381038 4.040905 47 H 5.393140 7.007476 8.908403 7.555873 5.157683 48 H 6.714360 8.125945 9.936985 8.086088 5.700430 41 42 43 44 45 41 H 0.000000 42 H 4.287852 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474761 5.983504 4.537924 0.000000 45 H 4.538612 7.176634 6.087118 1.772037 0.000000 46 H 3.518043 6.436404 6.083118 4.762111 4.410765 47 H 4.911951 6.909872 6.006496 4.907688 4.852647 48 H 3.563801 5.172633 4.574452 4.424433 4.755945 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319499 0.0729765 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4887229796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4462673424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000022 0.000012 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3091 1623. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2899 1498. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 0.000002018 0.000000729 2 9 0.000000074 0.000001902 0.000001951 3 9 -0.000001828 -0.000000580 -0.000000706 4 8 -0.000000900 -0.000000224 0.000000028 5 7 0.000002796 0.000000296 0.000000184 6 7 0.000000643 -0.000001035 -0.000000599 7 7 0.000001914 -0.000000894 -0.000000947 8 7 -0.000001533 0.000000372 -0.000000302 9 7 -0.000000072 -0.000002425 -0.000002079 10 6 0.000001871 -0.000002171 -0.000000024 11 6 0.000001079 -0.000001616 0.000001166 12 6 0.000001996 0.000000328 0.000000225 13 6 -0.000000085 0.000000293 0.000000932 14 6 -0.000000028 0.000000736 0.000000705 15 6 -0.000001506 0.000001321 0.000000091 16 6 0.000000629 0.000001280 0.000001620 17 6 0.000000222 0.000000812 0.000000606 18 6 0.000000357 0.000001412 0.000000252 19 6 0.000000043 -0.000002883 -0.000001257 20 6 -0.000000173 -0.000000769 0.000000624 21 6 0.000001094 -0.000000093 -0.000000250 22 6 0.000000081 -0.000001389 -0.000000949 23 6 -0.000000634 -0.000001774 -0.000001235 24 6 -0.000000632 -0.000001501 -0.000001839 25 6 -0.000000364 -0.000001577 -0.000000595 26 6 -0.000000337 -0.000000062 0.000000097 27 6 -0.000000783 0.000000161 -0.000000708 28 6 -0.000001360 0.000000574 0.000000769 29 6 -0.000000420 0.000000536 0.000000214 30 6 -0.000000117 0.000001482 0.000000427 31 6 0.000000513 0.000001108 0.000000444 32 1 0.000002665 -0.000002535 -0.000000943 33 1 0.000001690 0.000000185 0.000000234 34 1 -0.000000559 -0.000000411 -0.000000321 35 1 -0.000000346 0.000001949 0.000000782 36 1 0.000000513 0.000001069 0.000001506 37 1 0.000000637 -0.000000098 0.000000192 38 1 0.000000835 -0.000001240 -0.000000576 39 1 -0.000001076 -0.000002054 -0.000001489 40 1 -0.000000841 -0.000000764 -0.000000962 41 1 -0.000001261 -0.000000339 -0.000000833 42 1 -0.000001042 0.000000814 0.000000361 43 1 -0.000000046 0.000001900 0.000001170 44 1 0.000000492 0.000001055 0.000001051 45 1 0.000001745 0.000000719 -0.000000375 46 1 -0.000002121 0.000000947 -0.000000103 47 1 -0.000002029 0.000001780 0.000000671 48 1 -0.000001896 0.000001383 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001291 RMS 0.000000354 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= -7.09D-11 DEPred=-1.40D-10 R= 5.07D-01 Trust test= 5.07D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00258 0.00334 0.00409 0.00571 Eigenvalues --- 0.00800 0.00923 0.01021 0.01159 0.01519 Eigenvalues --- 0.01600 0.01815 0.01959 0.01983 0.01999 Eigenvalues --- 0.02089 0.02107 0.02119 0.02146 0.02151 Eigenvalues --- 0.02199 0.02215 0.02222 0.02274 0.02366 Eigenvalues --- 0.02381 0.02428 0.02500 0.02643 0.02882 Eigenvalues --- 0.03184 0.03444 0.03806 0.04404 0.04740 Eigenvalues --- 0.04831 0.05160 0.05360 0.05492 0.05552 Eigenvalues --- 0.05632 0.05850 0.05969 0.06970 0.07330 Eigenvalues --- 0.08047 0.08323 0.08529 0.08815 0.11584 Eigenvalues --- 0.12687 0.13432 0.13739 0.14168 0.15038 Eigenvalues --- 0.15192 0.15410 0.15641 0.15689 0.15796 Eigenvalues --- 0.15894 0.15960 0.16038 0.16707 0.17103 Eigenvalues --- 0.17711 0.18972 0.19362 0.19740 0.20608 Eigenvalues --- 0.21130 0.21490 0.21750 0.22056 0.22411 Eigenvalues --- 0.22757 0.23151 0.23522 0.23795 0.24353 Eigenvalues --- 0.25121 0.25194 0.26178 0.26691 0.27750 Eigenvalues --- 0.28816 0.29143 0.30097 0.30417 0.31379 Eigenvalues --- 0.31837 0.32752 0.33246 0.34036 0.34398 Eigenvalues --- 0.34517 0.34548 0.34803 0.34996 0.35133 Eigenvalues --- 0.35409 0.35486 0.35528 0.35664 0.35689 Eigenvalues --- 0.35760 0.36202 0.36516 0.36599 0.36982 Eigenvalues --- 0.37188 0.38321 0.38728 0.39760 0.40659 Eigenvalues --- 0.41879 0.42758 0.42895 0.44024 0.44482 Eigenvalues --- 0.45274 0.46453 0.46742 0.46876 0.47564 Eigenvalues --- 0.47817 0.48361 0.49097 0.50121 0.50751 Eigenvalues --- 0.51617 0.52813 0.53203 0.53729 0.58767 Eigenvalues --- 0.63765 0.65931 1.27434 Eigenvalue 1 is 2.89D-10 Eigenvector: D76 D75 D62 D60 D61 1 0.28400 0.21078 0.19670 0.19556 0.19495 D106 D56 D54 D55 D74 1 -0.18919 0.18523 0.18409 0.18347 0.18118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 137 136 135 134 133 RFO step: Lambda=-8.39429972D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07490 0.10275 0.46840 0.07421 0.27974 Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90090 0.00000 0.00001 0.00000 0.00001 1.90091 A17 1.86004 0.00000 -0.00001 0.00000 -0.00001 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10239 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14201 0.00000 -0.00001 0.00000 -0.00001 3.14200 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12769 0.00000 0.00000 0.00000 0.00000 3.12768 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11299 0.00000 0.00000 0.00000 0.00000 -3.11299 D5 1.26202 0.00000 0.00001 0.00000 0.00000 1.26203 D6 -0.85159 0.00000 0.00000 0.00000 0.00000 -0.85159 D7 -2.95250 0.00000 0.00000 0.00000 0.00000 -2.95250 D8 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D9 3.08652 0.00000 0.00000 0.00000 0.00000 3.08652 D10 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D11 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D12 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08116 D13 0.06778 0.00000 0.00000 0.00000 0.00000 0.06779 D14 -1.58406 0.00000 -0.00001 0.00000 -0.00001 -1.58407 D15 2.55746 0.00000 -0.00001 0.00000 -0.00002 2.55744 D16 0.51364 0.00000 -0.00001 0.00000 -0.00001 0.51363 D17 1.48425 0.00000 -0.00001 0.00000 -0.00001 1.48424 D18 -0.65742 0.00000 -0.00001 0.00000 -0.00002 -0.65744 D19 -2.70123 0.00000 -0.00001 -0.00001 -0.00002 -2.70125 D20 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D21 3.13200 0.00000 0.00001 0.00000 0.00001 3.13200 D22 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D23 -3.13541 0.00000 -0.00001 0.00000 0.00000 -3.13541 D24 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D25 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D26 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D27 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D28 0.01512 0.00000 0.00001 0.00000 0.00001 0.01512 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.95119 0.00000 0.00000 0.00000 0.00000 0.95119 D31 3.07345 0.00000 0.00000 0.00000 0.00000 3.07344 D32 -1.09345 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D51 -1.06631 0.00000 0.00000 0.00000 0.00000 -1.06631 D52 -2.13121 0.00000 0.00000 0.00000 0.00000 -2.13121 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00679 0.00000 -0.00001 0.00000 -0.00001 1.00678 D55 3.10333 0.00000 -0.00001 0.00000 -0.00001 3.10332 D56 -1.08920 0.00000 -0.00001 0.00000 -0.00001 -1.08921 D57 -1.13179 0.00000 -0.00002 0.00000 -0.00001 -1.13180 D58 0.96476 0.00000 -0.00002 0.00000 -0.00001 0.96474 D59 3.05540 0.00000 -0.00002 0.00000 -0.00001 3.05539 D60 3.08475 0.00000 -0.00002 0.00000 -0.00001 3.08473 D61 -1.10189 0.00000 -0.00002 0.00000 -0.00001 -1.10191 D62 0.98876 0.00000 -0.00002 0.00000 -0.00001 0.98874 D63 2.36958 0.00000 0.00001 0.00000 0.00001 2.36959 D64 -0.78748 0.00000 0.00000 0.00000 0.00001 -0.78748 D65 -1.76475 0.00000 0.00001 0.00000 0.00001 -1.76474 D66 1.36137 0.00000 0.00001 0.00000 0.00001 1.36138 D67 0.30955 0.00000 0.00001 0.00000 0.00001 0.30957 D68 -2.84751 0.00000 0.00001 0.00000 0.00001 -2.84750 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83206 0.00000 0.00000 -0.00001 -0.00001 2.83205 D74 -0.30738 0.00000 0.00001 -0.00001 0.00000 -0.30738 D75 -0.32078 0.00000 -0.00001 -0.00001 -0.00001 -0.32079 D76 2.82297 0.00000 0.00000 -0.00001 -0.00001 2.82297 D77 3.13244 0.00000 0.00001 0.00000 0.00001 3.13245 D78 -0.02778 0.00000 0.00001 0.00000 0.00001 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11167 0.00000 0.00000 0.00000 0.00001 3.11168 D81 -3.13608 0.00000 -0.00001 0.00000 -0.00001 -3.13609 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00763 0.00000 0.00000 0.00000 -0.00001 0.00762 D84 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D85 0.00727 0.00000 0.00001 0.00000 0.00000 0.00728 D86 3.13919 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 -0.00001 0.00000 0.00000 0.01597 D89 3.13811 0.00000 -0.00002 0.00000 -0.00002 3.13809 D90 0.00049 0.00000 -0.00001 0.00000 -0.00001 0.00048 D91 0.00618 0.00000 -0.00001 0.00000 -0.00001 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14147 0.00000 0.00002 0.00000 0.00002 3.14149 D94 0.00299 0.00000 0.00001 0.00000 0.00001 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 -0.00001 0.00000 -0.00001 -3.13516 D99 3.13845 0.00000 0.00001 0.00000 0.00001 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00193 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.272825D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.927265 6.676623 2 9 0 -2.008229 10.811952 2.835781 3 9 0 2.410649 9.471198 -0.001264 4 8 0 1.072973 8.393596 4.469791 5 7 0 1.117552 11.168670 5.085051 6 7 0 2.150429 10.905466 5.917331 7 7 0 2.702085 12.547897 4.464178 8 7 0 -0.511185 7.358222 6.486006 9 7 0 3.789602 4.282725 11.979340 10 6 0 3.071506 11.757080 5.506397 11 6 0 1.466688 12.143148 4.227408 12 6 0 -0.105004 10.395921 5.144842 13 6 0 -0.064656 9.168958 4.192748 14 6 0 -1.365125 8.318999 4.371656 15 6 0 -1.373244 7.103717 3.433133 16 6 0 -1.499125 7.858974 5.799893 17 6 0 -2.209181 7.235623 8.040161 18 6 0 -0.890794 7.007291 7.765126 19 6 0 2.997894 4.745090 11.268972 20 6 0 0.109874 6.429484 8.681377 21 6 0 -0.108305 6.399054 10.064160 22 6 0 0.832880 5.844370 10.916441 23 6 0 2.017663 5.316980 10.389945 24 6 0 2.251526 5.349754 9.010907 25 6 0 1.300903 5.903262 8.167521 26 6 0 0.061705 9.652647 2.750728 27 6 0 1.187194 9.326288 1.996233 28 6 0 1.312094 9.800860 0.700741 29 6 0 0.351364 10.601325 0.105443 30 6 0 -0.777138 10.933110 0.846793 31 6 0 -0.900398 10.457868 2.141100 32 1 0 4.041843 11.814083 5.979014 33 1 0 0.798899 12.522173 3.467253 34 1 0 0.906310 7.948059 5.319928 35 1 0 -2.219949 8.956328 4.135335 36 1 0 -2.757662 7.021943 8.945378 37 1 0 -1.011544 6.826226 10.485622 38 1 0 0.658291 5.826266 11.986001 39 1 0 3.170396 4.941398 8.606014 40 1 0 1.475850 5.925018 7.098390 41 1 0 1.960869 8.706618 2.429093 42 1 0 0.483672 10.955163 -0.909708 43 1 0 -1.560770 11.556254 0.432847 44 1 0 -0.945949 11.045318 4.899805 45 1 0 -0.211081 10.061064 6.177038 46 1 0 -0.493670 6.482378 3.614220 47 1 0 -2.269503 6.501840 3.599623 48 1 0 -1.364697 7.426080 2.389543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903366 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649582 4.244084 4.789670 0.000000 5 N 5.471319 3.867424 5.515805 2.842810 0.000000 6 N 5.991634 5.176788 6.095458 3.092859 1.352332 7 N 7.660132 5.277523 5.430579 4.462316 2.190547 8 N 2.553210 5.243428 7.422025 2.765263 4.374354 9 N 9.348975 12.643193 13.128466 8.981796 10.103827 10 C 7.267290 5.816285 5.999693 4.047433 2.083674 11 C 6.607566 3.972878 5.090388 3.777950 1.344267 12 C 4.096384 3.021112 5.802244 2.419221 1.447535 13 C 4.035573 2.884141 4.879366 1.404329 2.488507 14 C 2.848836 2.997884 5.891219 2.441212 3.846198 15 C 3.717745 3.809336 5.631865 2.953375 5.045467 16 C 1.733372 4.214882 7.179068 2.944602 4.279262 17 C 1.718070 6.317918 9.539661 4.986079 5.938745 18 C 2.539663 6.326338 8.791313 4.078904 5.341660 19 C 8.191770 11.531991 12.235162 7.952722 9.112571 20 C 3.986147 7.606798 9.483346 4.745814 6.033975 21 C 4.704414 8.679449 10.821088 6.055623 7.003105 22 C 6.078720 9.901811 11.612042 6.936534 7.901539 23 C 6.760750 10.171919 11.197731 6.738414 7.949489 24 C 6.292541 9.279725 9.911147 5.592467 7.110416 25 C 4.975521 7.966998 8.982803 4.463958 6.104078 26 C 5.264978 2.373995 3.622695 2.358612 2.976945 27 C 6.429324 3.622536 2.346878 2.646025 3.597223 28 C 7.599619 4.074954 1.344734 4.030299 4.596838 29 C 7.843141 3.614801 2.351431 4.943917 5.070051 30 C 6.923256 2.342293 3.608099 4.795640 4.648459 31 C 5.599406 1.354713 4.065252 3.684863 3.639259 32 H 8.067287 6.891122 6.626736 4.774063 3.125253 33 H 6.766884 3.347175 4.892525 4.257388 2.133256 34 H 4.128513 4.781988 5.735684 0.974172 3.236066 35 H 2.848598 2.275304 6.230488 3.357360 4.115256 36 H 2.454012 7.228624 10.618507 6.048643 6.864019 37 H 4.432425 8.683287 11.343811 6.556835 7.249554 38 H 6.777509 10.756111 12.651119 7.953399 8.739297 39 H 7.115036 9.725079 9.756102 5.781452 7.442463 40 H 4.914905 7.361438 7.990890 3.628459 5.628303 41 H 6.571787 4.511271 2.587184 2.247396 3.718467 42 H 8.877325 4.500973 2.596279 5.987313 6.031958 43 H 7.362418 2.555053 4.506449 5.765061 5.382065 44 H 4.131489 2.333045 6.145331 3.360445 2.075468 45 H 3.541328 3.867503 6.737420 2.709971 2.045604 46 H 4.208562 4.652426 5.517230 2.615172 5.169208 47 H 3.467423 4.385064 6.609637 3.938030 5.954657 48 H 4.613152 3.475254 4.914438 3.347500 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471076 6.430056 0.000000 9 N 9.126639 11.223788 7.624446 0.000000 10 C 1.320036 1.359443 5.757192 9.913659 0.000000 11 C 2.203451 1.321397 5.648784 11.281606 2.088134 12 C 2.437899 3.601952 3.345343 9.962403 3.474721 13 C 3.300947 4.375587 2.955873 9.968029 4.273121 14 C 4.630123 5.868078 2.474425 10.036910 5.726406 15 C 5.748114 6.878260 3.182444 10.375482 6.760770 16 C 4.755434 6.435861 1.302892 8.885142 6.014320 17 C 6.081148 8.070220 2.305129 7.760293 7.399270 18 C 5.278177 7.382639 1.379639 6.862140 6.584996 19 C 8.204176 10.357439 6.482196 1.159830 9.076381 20 C 5.642538 7.870153 2.463315 5.387535 6.872775 21 C 6.527313 8.778745 3.726325 4.831195 7.719640 22 C 7.234759 9.490148 4.871039 3.508660 8.321068 23 C 7.159126 9.373863 5.079614 2.595309 8.150737 24 C 6.359746 8.525785 4.247545 3.509391 7.348998 25 C 5.550414 7.734937 2.868461 4.832155 6.669618 26 C 3.994959 4.276680 4.420961 11.309313 4.591432 27 C 4.335509 4.331791 5.188047 11.483574 4.666972 28 C 5.397756 4.862278 6.539123 12.798229 5.478746 29 C 6.091566 5.321053 7.209250 13.882925 6.156723 30 C 5.855064 5.272382 6.682162 13.748322 6.099418 31 C 4.875224 4.768941 5.351402 12.526750 5.365557 32 H 2.099247 2.151316 6.390759 9.632699 1.080819 33 H 3.231603 2.148637 6.123364 12.218365 3.147733 34 H 3.263584 5.011550 1.927937 8.129933 4.385371 35 H 5.106355 6.101962 3.316545 10.930951 6.141948 36 H 6.952710 8.968064 3.347873 7.718479 8.259983 37 H 6.892573 9.098701 4.065748 5.634856 8.110321 38 H 8.053167 10.292485 5.827908 3.491085 9.109524 39 H 6.621137 8.673693 4.887690 3.492363 7.488051 40 H 5.162830 7.232237 2.525351 5.645728 6.252479 41 H 4.127793 4.409808 4.938397 10.682804 4.473101 42 H 7.027731 6.028002 8.283979 14.885502 6.964650 43 H 6.654028 5.950372 7.440822 14.657838 6.873079 44 H 3.262281 3.969342 4.037293 10.875566 4.124864 45 H 2.521348 4.195804 2.736947 9.113801 3.755211 46 H 5.644403 6.908387 3.002427 9.651950 6.641784 47 H 6.655787 7.875212 3.486586 10.576242 7.731734 48 H 6.075156 6.861184 4.184985 11.331888 6.939181 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345448 1.553561 0.000000 14 C 4.760681 2.549377 1.563860 0.000000 15 C 5.838831 3.921350 2.560203 1.535514 0.000000 16 C 5.442693 2.967957 2.521245 1.506466 2.487531 17 C 7.220312 4.774717 4.810339 3.917150 4.684111 18 C 6.667098 4.355016 4.256430 3.668952 4.359842 19 C 10.327608 8.891841 8.889475 8.909642 9.277410 20 C 7.370531 5.318446 5.261461 4.931489 5.495297 21 C 8.339237 6.338347 6.492130 6.137620 6.787277 22 C 9.209749 7.409966 7.554238 7.334114 7.902711 23 C 9.212871 7.603450 7.588085 7.528291 7.942790 24 C 8.345539 6.779637 6.570059 6.589326 6.879455 25 C 7.381609 5.594385 5.322438 5.229922 5.568356 26 C 3.218254 2.512376 1.526219 2.538084 3.003631 27 C 3.604297 3.567580 2.533092 3.629270 3.682438 28 C 4.236460 4.702372 3.806423 4.779020 4.685253 29 C 4.540018 5.064188 4.350954 5.133801 5.126505 30 C 4.234089 4.383328 3.849062 4.427637 4.659265 31 C 3.577142 3.107887 2.563009 3.125078 3.625364 32 H 3.131745 4.461318 5.201035 6.635850 7.615263 33 H 1.080481 2.855223 3.537813 4.813275 5.837725 34 H 4.371086 2.654325 1.924553 2.489223 3.077219 35 H 4.873971 2.750369 2.166518 1.092136 2.154568 36 H 8.144391 5.732748 5.869366 4.953831 5.684025 37 H 8.577676 6.487562 6.781243 6.303488 7.067208 38 H 10.037543 8.262313 8.510643 8.263545 8.883162 39 H 8.598837 7.242912 6.914820 7.064625 7.216577 40 H 6.848924 5.128783 4.619422 4.608401 4.789653 41 H 3.909974 3.807476 2.725250 3.871180 3.833236 42 H 5.363543 6.108753 5.433805 6.185484 6.094427 43 H 4.889646 5.066412 4.698339 5.102187 5.372334 44 H 2.734624 1.090390 2.190283 2.808463 4.227284 45 H 3.309236 1.090326 2.180528 2.761523 4.198278 46 H 6.021903 4.220152 2.781449 2.169406 1.092019 47 H 6.795410 4.715573 3.510936 2.171636 1.092362 48 H 5.800450 4.242459 2.824761 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716960 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202777 4.266843 1.435479 2.792227 24 C 5.538427 4.939307 3.764781 2.453884 2.420967 25 C 4.155795 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243159 5.748857 10.259913 6.750089 27 C 4.882330 7.241223 6.555602 10.499986 7.365001 28 C 6.138015 8.535040 7.909633 11.835973 8.746546 29 C 6.585709 8.991334 8.551654 12.881149 9.539875 30 C 5.874077 8.213812 7.955395 12.695050 9.080206 31 C 4.527637 6.847971 6.598201 11.452099 7.747500 32 H 6.810088 8.017851 7.115220 8.890678 7.194237 33 H 5.698031 7.609708 7.193101 11.233229 8.048771 34 H 2.454470 4.196847 3.177047 7.072826 3.773556 35 H 2.120030 4.267154 4.329062 9.790260 5.699080 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822899 2.753583 2.729187 4.584796 2.161083 38 H 6.859612 5.077237 4.648685 2.675222 3.403700 39 H 6.179886 5.875671 4.633387 2.675751 3.403951 40 H 3.778459 4.022943 2.686421 4.593757 2.150866 41 H 4.904320 7.144034 6.284341 9.742309 6.906705 42 H 7.650923 10.059154 9.629517 13.899877 10.611805 43 H 6.517581 8.772657 8.654724 13.586574 9.854596 44 H 3.356926 5.096211 4.951643 9.788415 6.059783 45 H 2.578856 3.930235 3.508499 8.030249 4.423019 46 H 2.771845 4.806174 4.202769 8.590950 5.103249 47 H 2.697496 4.501161 4.416757 9.468398 5.611675 48 H 3.440342 5.716547 5.412658 10.250082 6.538711 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006313 9.043040 8.998968 7.905697 6.703369 27 C 8.679773 9.582244 9.339091 8.133343 7.057962 28 C 10.062973 10.965583 10.699705 9.473845 8.422839 29 C 10.818799 11.821090 11.682116 10.511750 9.379260 30 C 10.293923 11.396722 11.420315 10.344053 9.121990 31 C 8.937352 10.064554 10.148264 9.122593 7.868159 32 H 7.952024 8.385291 8.109622 7.361057 6.873145 33 H 9.046258 10.004230 10.065976 9.180731 8.133543 34 H 5.092799 5.979286 5.819171 4.710002 3.527845 35 H 6.793353 8.061479 8.385843 7.534764 6.162478 36 H 2.942576 4.261897 5.272325 5.281333 4.281176 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240180 9.027730 8.652631 7.394138 6.420585 42 H 11.896820 12.887977 12.721021 11.531024 10.420444 43 H 11.021277 12.176245 12.283221 11.253326 9.998534 44 H 6.997140 8.149479 8.469858 7.717801 6.493617 45 H 5.341403 6.429021 6.724747 6.024258 4.851334 46 H 6.461979 7.449109 7.319522 6.159803 4.928329 47 H 6.817007 7.974515 8.117399 7.144859 5.828533 48 H 7.844300 8.946460 8.938406 7.825002 6.542892 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561936 5.495515 6.274135 7.041964 7.094955 33 H 3.048122 3.539542 3.914397 3.897654 3.446132 34 H 3.196837 3.609066 4.993438 5.876958 5.635021 35 H 2.758251 4.039957 4.998501 5.055462 4.099254 36 H 7.296789 8.316400 9.605173 10.031075 9.209060 37 H 8.304764 9.118908 10.487690 11.129106 10.479908 38 H 10.014359 10.598365 11.982569 12.807929 12.337839 39 H 8.132908 8.176157 9.463667 10.594404 10.568309 40 H 5.898914 6.138726 7.481904 8.487262 8.321022 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751988 3.992004 4.927431 4.986588 4.058078 45 H 3.461332 4.469251 5.690132 6.121478 5.430691 46 H 3.332366 3.678452 4.770898 5.476433 5.248621 47 H 4.010329 4.743113 5.667001 5.990327 5.425991 48 H 2.668834 3.205874 3.956873 4.271318 3.876153 31 32 33 34 35 31 C 0.000000 32 H 6.402707 0.000000 33 H 2.984568 4.162574 0.000000 34 H 4.434894 5.021165 4.936240 0.000000 35 H 2.823617 7.125725 4.719643 3.491900 0.000000 36 H 7.845586 8.831602 8.538824 5.237010 5.212244 37 H 9.101221 8.409813 9.218407 5.623262 6.806153 38 H 10.991057 9.131608 10.836236 7.000004 8.928298 39 H 9.423265 7.409072 9.460392 4.996444 8.072326 40 H 7.125167 6.520614 7.560812 2.753180 5.623830 41 H 3.366997 5.156427 4.121458 3.169295 4.522484 42 H 3.386794 7.800821 4.659686 6.930343 6.062785 43 H 2.135572 7.887694 3.963414 6.556608 4.571931 44 H 2.820927 5.160791 2.697740 3.633233 2.563469 45 H 4.113564 4.604308 3.797375 2.539290 3.069942 46 H 4.259112 7.388519 6.178306 2.649076 3.061377 47 H 4.433046 8.585716 6.758478 3.890603 2.512758 48 H 3.077180 7.833872 5.640281 3.743941 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291718 4.957230 4.303252 0.000000 40 H 4.747340 4.297981 4.956500 2.472231 0.000000 41 H 8.219771 8.790834 10.066162 7.334452 5.456636 42 H 11.095007 12.212180 13.879315 11.572934 9.508754 43 H 9.718833 11.123538 13.085578 11.530000 9.239120 44 H 5.986360 7.000456 8.945740 8.242458 6.075883 45 H 4.835808 5.446909 7.241089 6.598886 4.560866 46 H 5.817048 6.899463 8.476097 6.381066 4.040928 47 H 5.393135 7.007473 8.908407 7.555888 5.157690 48 H 6.714362 8.125948 9.936996 8.086113 5.700451 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474766 5.983509 4.537927 0.000000 45 H 4.538611 7.176633 6.087116 1.772036 0.000000 46 H 3.518029 6.436375 6.083096 4.762112 4.410770 47 H 4.911948 6.909857 6.006486 4.907695 4.852654 48 H 3.563808 5.172615 4.574433 4.424438 4.755953 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729768 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 3126.4897937346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473380865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000021 -0.000007 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2629 501. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000182 0.000001906 0.000001303 2 9 0.000000401 0.000001787 0.000001195 3 9 -0.000001438 -0.000000462 -0.000000662 4 8 -0.000000360 -0.000000329 -0.000000307 5 7 0.000001219 -0.000000562 0.000000068 6 7 0.000001924 -0.000001386 -0.000000382 7 7 0.000002064 -0.000001319 -0.000000024 8 7 -0.000000288 0.000000325 -0.000000032 9 7 -0.000000149 -0.000003399 -0.000001950 10 6 0.000001904 -0.000001444 -0.000000799 11 6 0.000002043 -0.000000337 0.000000106 12 6 0.000000993 0.000000187 0.000000468 13 6 -0.000000153 0.000000387 0.000000263 14 6 -0.000000618 0.000001216 0.000000637 15 6 -0.000001703 0.000001391 0.000000456 16 6 -0.000000318 0.000001058 0.000000484 17 6 0.000000127 0.000001275 0.000000736 18 6 -0.000000197 0.000000329 0.000000502 19 6 -0.000000224 -0.000002222 -0.000001719 20 6 -0.000000095 -0.000000288 -0.000000231 21 6 0.000000447 -0.000000383 -0.000000087 22 6 0.000000552 -0.000001138 -0.000000630 23 6 -0.000000055 -0.000001820 -0.000001049 24 6 -0.000000599 -0.000001786 -0.000001132 25 6 -0.000000418 -0.000000983 -0.000000788 26 6 -0.000000434 0.000000729 0.000000278 27 6 -0.000000761 -0.000000031 -0.000000291 28 6 -0.000001043 0.000000067 -0.000000146 29 6 -0.000000885 0.000000887 0.000000333 30 6 -0.000000253 0.000001347 0.000000734 31 6 -0.000000060 0.000001246 0.000000795 32 1 0.000002173 -0.000002394 -0.000000948 33 1 0.000001641 0.000000024 0.000000440 34 1 -0.000000392 -0.000000329 -0.000000318 35 1 -0.000000218 0.000001758 0.000001047 36 1 0.000000442 0.000001427 0.000000943 37 1 0.000000929 0.000000078 0.000000264 38 1 0.000000830 -0.000001170 -0.000000539 39 1 -0.000001034 -0.000002237 -0.000001628 40 1 -0.000000971 -0.000000938 -0.000000856 41 1 -0.000001031 -0.000000555 -0.000000582 42 1 -0.000000925 0.000000884 0.000000309 43 1 -0.000000054 0.000001907 0.000001199 44 1 0.000001332 0.000000882 0.000000857 45 1 0.000001177 0.000000252 0.000000483 46 1 -0.000001923 0.000000757 0.000000030 47 1 -0.000001941 0.000001907 0.000000685 48 1 -0.000001844 0.000001500 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000511 RMS 0.000000115 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 DE= -8.91D-11 DEPred=-1.27D-10 R= 7.00D-01 Trust test= 7.00D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00025 0.00030 0.00152 0.00191 Eigenvalues --- 0.00409 0.00659 0.00885 0.01024 0.01286 Eigenvalues --- 0.01499 0.01552 0.01592 0.01838 0.01892 Eigenvalues --- 0.01920 0.02011 0.02015 0.02138 0.02151 Eigenvalues --- 0.02169 0.02193 0.02218 0.02227 0.02261 Eigenvalues --- 0.02331 0.02375 0.02435 0.02630 0.02649 Eigenvalues --- 0.03003 0.03125 0.03334 0.04092 0.04247 Eigenvalues --- 0.04456 0.04738 0.04971 0.05059 0.05359 Eigenvalues --- 0.05545 0.05655 0.05887 0.06616 0.06792 Eigenvalues --- 0.07222 0.07659 0.08001 0.08956 0.09859 Eigenvalues --- 0.11633 0.12123 0.12927 0.13938 0.14387 Eigenvalues --- 0.15040 0.15184 0.15199 0.15441 0.15632 Eigenvalues --- 0.15802 0.15882 0.15993 0.16031 0.16697 Eigenvalues --- 0.17251 0.17606 0.18680 0.19395 0.19775 Eigenvalues --- 0.20490 0.20940 0.21665 0.21758 0.22204 Eigenvalues --- 0.22423 0.22702 0.22943 0.23389 0.23896 Eigenvalues --- 0.24389 0.24525 0.25229 0.26175 0.26981 Eigenvalues --- 0.27547 0.28075 0.28931 0.30495 0.31340 Eigenvalues --- 0.31474 0.31887 0.32820 0.33478 0.34217 Eigenvalues --- 0.34411 0.34474 0.34669 0.34846 0.34878 Eigenvalues --- 0.35182 0.35369 0.35482 0.35515 0.35567 Eigenvalues --- 0.35586 0.35741 0.35957 0.36122 0.36348 Eigenvalues --- 0.36875 0.37417 0.38321 0.39105 0.40511 Eigenvalues --- 0.41665 0.42495 0.43494 0.44135 0.44457 Eigenvalues --- 0.45025 0.45717 0.46350 0.46807 0.47014 Eigenvalues --- 0.47606 0.48683 0.48800 0.49362 0.50575 Eigenvalues --- 0.51515 0.52646 0.53577 0.54050 0.59356 Eigenvalues --- 0.60977 0.67365 1.27326 Eigenvalue 1 is 3.79D-13 Eigenvector: D76 D75 D74 D73 A85 1 0.44246 0.43994 0.43934 0.43682 0.14440 D7 D6 D5 D66 D15 1 0.14286 0.11727 0.11179 -0.10295 0.09951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 138 137 136 135 134 RFO step: Lambda=-8.55961084D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.26849 0.11936 0.09775 0.47239 0.04201 Iteration 1 RMS(Cart)= 0.00005812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00001 0.00001 2.65381 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49707 R13 2.46211 0.00000 0.00000 0.00001 0.00001 2.46212 R14 2.60714 0.00000 0.00000 -0.00002 -0.00002 2.60712 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00001 0.00001 2.93581 R19 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R20 2.06042 0.00000 0.00000 0.00000 0.00001 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 0.00000 -0.00001 2.90170 R24 2.84681 0.00000 0.00000 0.00001 0.00001 2.84682 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00001 0.00001 2.78677 R32 2.71266 0.00000 0.00000 -0.00001 -0.00001 2.71265 R33 2.64603 0.00000 0.00000 0.00001 0.00001 2.64604 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 -0.00001 -0.00001 2.64392 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 -0.00001 -0.00001 2.63592 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00001 0.00001 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 -0.00001 -0.00001 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00001 0.00001 1.78570 A8 1.95774 0.00000 0.00000 0.00001 0.00001 1.95775 A9 2.00903 0.00000 0.00000 -0.00001 -0.00001 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00001 0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 -0.00001 -0.00001 1.95450 A16 1.90091 0.00000 0.00000 -0.00001 -0.00001 1.90090 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00002 0.00002 1.93124 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89718 0.00000 0.00000 0.00001 0.00001 1.89718 A21 1.91367 0.00000 0.00000 0.00000 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-0.00870 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.818210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927283 6.676628 2 9 0 -2.008209 10.811985 2.835754 3 9 0 2.410637 9.471010 -0.001241 4 8 0 1.072943 8.393601 4.469816 5 7 0 1.117544 11.168688 5.085057 6 7 0 2.150436 10.905476 5.917315 7 7 0 2.702033 12.547977 4.464229 8 7 0 -0.511218 7.358250 6.486018 9 7 0 3.789647 4.282688 11.979216 10 6 0 3.071487 11.757136 5.506413 11 6 0 1.466646 12.143208 4.227452 12 6 0 -0.105017 10.395945 5.144866 13 6 0 -0.064680 9.168980 4.192768 14 6 0 -1.365150 8.319014 4.371655 15 6 0 -1.373213 7.103717 3.433155 16 6 0 -1.499164 7.858991 5.799895 17 6 0 -2.209203 7.235649 8.040166 18 6 0 -0.890813 7.007333 7.765135 19 6 0 2.997909 4.745047 11.268876 20 6 0 0.109866 6.429522 8.681378 21 6 0 -0.108292 6.399062 10.064166 22 6 0 0.832908 5.844350 10.916412 23 6 0 2.017681 5.316976 10.389883 24 6 0 2.251526 5.349785 9.010850 25 6 0 1.300886 5.903301 8.167490 26 6 0 0.061706 9.652644 2.750748 27 6 0 1.187187 9.326224 1.996268 28 6 0 1.312110 9.800758 0.700763 29 6 0 0.351411 10.601255 0.105450 30 6 0 -0.777083 10.933093 0.846787 31 6 0 -0.900372 10.457871 2.141100 32 1 0 4.041829 11.814138 5.979020 33 1 0 0.798852 12.522226 3.467299 34 1 0 0.906250 7.948027 5.319928 35 1 0 -2.219979 8.956330 4.135307 36 1 0 -2.757677 7.021957 8.945382 37 1 0 -1.011537 6.826207 10.485648 38 1 0 0.658321 5.826191 11.985972 39 1 0 3.170392 4.941445 8.605930 40 1 0 1.475817 5.925096 7.098356 41 1 0 1.960832 8.706526 2.429145 42 1 0 0.483743 10.955075 -0.909705 43 1 0 -1.560685 11.556263 0.432825 44 1 0 -0.945962 11.045357 4.899849 45 1 0 -0.211076 10.061074 6.177062 46 1 0 -0.493632 6.482401 3.614292 47 1 0 -2.269464 6.501823 3.599626 48 1 0 -1.364629 7.426051 2.389554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903412 0.000000 3 F 8.727846 5.419682 0.000000 4 O 4.649580 4.244083 4.789633 0.000000 5 N 5.471343 3.867420 5.515853 2.842819 0.000000 6 N 5.991673 5.176784 6.095467 3.092857 1.352331 7 N 7.660146 5.277498 5.430752 4.462377 2.190542 8 N 2.553213 5.243443 7.421962 2.765247 4.374356 9 N 9.348984 12.643170 13.128279 8.981713 10.103789 10 C 7.267326 5.816274 5.999779 4.047478 2.083676 11 C 6.607578 3.972857 5.090541 3.778002 1.344266 12 C 4.096399 3.021131 5.802279 2.419228 1.447537 13 C 4.035576 2.884139 4.879358 1.404334 2.488507 14 C 2.848849 2.997902 5.891170 2.441209 3.846213 15 C 3.717765 3.809378 5.631757 2.953328 5.045458 16 C 1.733374 4.214906 7.179020 2.944597 4.279281 17 C 1.718075 6.317949 9.539601 4.986054 5.938746 18 C 2.539674 6.326354 8.791239 4.078873 5.341646 19 C 8.191778 11.531978 12.234997 7.952651 9.112549 20 C 3.986163 7.606809 9.483252 4.745775 6.033956 21 C 4.704451 8.679488 10.821012 6.055597 7.003108 22 C 6.078751 9.901837 11.611935 6.936490 7.901537 23 C 6.760764 10.171911 11.197583 6.738348 7.949462 24 C 6.292547 9.279697 9.910984 5.592393 7.110372 25 C 4.975521 7.966975 8.982665 4.463894 6.104040 26 C 5.264983 2.373993 3.622695 2.358598 2.976942 27 C 6.429306 3.622537 2.346878 2.645992 3.597241 28 C 7.599607 4.074957 1.344733 4.030267 4.596860 29 C 7.843147 3.614798 2.351436 4.943888 5.070052 30 C 6.923280 2.342290 3.608102 4.795618 4.648446 31 C 5.599428 1.354711 4.065256 3.684848 3.639249 32 H 8.067328 6.891110 6.626806 4.774103 3.125255 33 H 6.766884 3.347143 4.892703 4.257430 2.133254 34 H 4.128495 4.781991 5.735634 0.974173 3.236119 35 H 2.848626 2.275333 6.230452 3.357365 4.115290 36 H 2.454015 7.228663 10.618446 6.048616 6.864024 37 H 4.432473 8.683355 11.343769 6.556830 7.249586 38 H 6.777549 10.756162 12.651032 7.953371 8.739324 39 H 7.115030 9.725023 9.755900 5.781359 7.442397 40 H 4.914884 7.361379 7.990724 3.628367 5.628231 41 H 6.571746 4.511271 2.587187 2.247355 3.718500 42 H 8.877334 4.500973 2.596281 5.987283 6.031958 43 H 7.362461 2.555053 4.506451 5.765044 5.382044 44 H 4.131501 2.333093 6.145406 3.360464 2.075469 45 H 3.541356 3.867544 6.737432 2.709956 2.045608 46 H 4.208557 4.652457 5.517122 2.615103 5.169170 47 H 3.467455 4.385116 6.609513 3.937987 5.954658 48 H 4.613189 3.475318 4.914305 3.347447 5.237771 6 7 8 9 10 6 N 0.000000 7 N 2.261311 0.000000 8 N 4.471089 6.430076 0.000000 9 N 9.126608 11.223766 7.624418 0.000000 10 C 1.320038 1.359438 5.757221 9.913642 0.000000 11 C 2.203449 1.321394 5.648795 11.281576 2.088135 12 C 2.437902 3.601949 3.345336 9.962361 3.474728 13 C 3.300942 4.375616 2.955864 9.967971 4.273144 14 C 4.630140 5.868107 2.474429 10.036875 5.726439 15 C 5.748089 6.878279 3.182419 10.375378 6.760774 16 C 4.755464 6.435888 1.302898 8.885126 6.014359 17 C 6.081165 8.070216 2.305116 7.760302 7.399286 18 C 5.278177 7.382632 1.379629 6.862133 6.585003 19 C 8.204164 10.357436 6.482171 1.159830 9.076386 20 C 5.642529 7.870144 2.463308 5.387524 6.872778 21 C 6.527326 8.778745 3.726330 4.831189 7.719654 22 C 7.234766 9.490148 4.871033 3.508653 8.321079 23 C 7.159107 9.373851 5.079596 2.595302 8.150732 24 C 6.359707 8.525766 4.247525 3.509374 7.348983 25 C 5.550385 7.734925 2.868440 4.832139 6.669613 26 C 3.994938 4.276716 4.420941 11.309226 4.591444 27 C 4.335493 4.331892 5.188001 11.483435 4.667016 28 C 5.397741 4.862384 6.539078 12.798077 5.478786 29 C 6.091537 5.321100 7.209220 13.882797 6.156726 30 C 5.855031 5.272380 6.682148 13.748232 6.099398 31 C 4.875201 4.768941 5.351393 12.526679 5.365546 32 H 2.099248 2.151317 6.390792 9.632688 1.080820 33 H 3.231600 2.148635 6.123364 12.218329 3.147732 34 H 3.263645 5.011646 1.927905 8.129871 4.385469 35 H 5.106393 6.101993 3.316559 10.930940 6.141991 36 H 6.952732 8.968058 3.347856 7.718497 8.259998 37 H 6.892617 9.098722 4.065763 5.634856 8.110359 38 H 8.053207 10.292511 5.827909 3.491081 9.109564 39 H 6.621074 8.673659 4.887661 3.492348 7.488019 40 H 5.162766 7.232205 2.525312 5.645716 6.252450 41 H 4.127792 4.409954 4.938329 10.682638 4.473181 42 H 7.027698 6.028045 8.283949 14.885363 6.964646 43 H 6.653990 5.950335 7.440822 14.657766 6.873039 44 H 3.262282 3.969320 4.037287 10.875528 4.124857 45 H 2.521353 4.195794 2.736931 9.113754 3.755211 46 H 5.644342 6.908392 3.002371 9.651796 6.641763 47 H 6.655776 7.875233 3.486568 10.576148 7.731747 48 H 6.075128 6.861206 4.184964 11.331765 6.939181 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345474 1.553564 0.000000 14 C 4.760707 2.549399 1.563862 0.000000 15 C 5.838851 3.921358 2.560192 1.535511 0.000000 16 C 5.442713 2.967970 2.521244 1.506470 2.487521 17 C 7.220304 4.774707 4.810324 3.917152 4.684104 18 C 6.667086 4.354994 4.256409 3.668953 4.359822 19 C 10.327595 8.891811 8.889428 8.909613 9.277314 20 C 7.370517 5.318421 5.261436 4.931488 5.495262 21 C 8.339237 6.338343 6.492122 6.137637 6.787258 22 C 9.209746 7.409957 7.554218 7.334117 7.902664 23 C 9.212852 7.603418 7.588042 7.528270 7.942711 24 C 8.345510 6.779591 6.570005 6.589295 6.879367 25 C 7.381586 5.594342 5.322390 5.229894 5.568279 26 C 3.218295 2.512388 1.526213 2.538075 3.003615 27 C 3.604397 3.567599 2.533083 3.629237 3.682368 28 C 4.236566 4.702398 3.806415 4.778988 4.685185 29 C 4.540073 5.064207 4.350944 5.133781 5.126473 30 C 4.234099 4.383342 3.849052 4.427631 4.659269 31 C 3.577150 3.107900 2.563000 3.125077 3.625374 32 H 3.131748 4.461324 5.201055 6.635883 7.615260 33 H 1.080480 2.855220 3.537832 4.813289 5.837746 34 H 4.371166 2.654357 1.924556 2.489199 3.077129 35 H 4.874001 2.750412 2.166526 1.092137 2.154578 36 H 8.144384 5.732741 5.869351 4.953834 5.684019 37 H 8.577699 6.487585 6.781257 6.303525 7.067211 38 H 10.037566 8.262328 8.510640 8.263561 8.883123 39 H 8.598791 7.242847 6.914747 7.064574 7.216465 40 H 6.848875 5.128708 4.619345 4.608345 4.789553 41 H 3.910103 3.807494 2.725239 3.871133 3.833131 42 H 5.363594 6.108772 5.433796 6.185465 6.094398 43 H 4.889625 5.066423 4.698333 5.102195 5.372364 44 H 2.734607 1.090394 2.190300 2.808497 4.227324 45 H 3.309232 1.090328 2.180524 2.761550 4.198280 46 H 6.021909 4.220131 2.781427 2.169398 1.092019 47 H 6.795433 4.715589 3.510928 2.171634 1.092362 48 H 5.800479 4.242480 2.824756 2.173960 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431363 0.000000 18 C 2.226563 1.365988 0.000000 19 C 7.734990 6.613750 5.702306 0.000000 20 C 3.596568 2.537533 1.474695 4.227694 0.000000 21 C 4.716982 3.034844 2.503572 3.719621 1.400223 22 C 5.972946 4.411683 3.775485 2.453555 2.420866 23 C 6.316489 5.202790 4.266842 1.435472 2.792222 24 C 5.538413 4.939314 3.764780 2.453870 2.420969 25 C 4.155780 3.756606 2.486829 3.720220 1.399827 26 C 3.866626 6.243142 5.748829 10.259839 6.750052 27 C 4.882297 7.241179 6.555544 10.499864 7.364930 28 C 6.137985 8.535002 7.909579 11.835842 8.746476 29 C 6.585692 8.991316 8.551617 12.881040 9.539823 30 C 5.874077 8.213815 7.955379 12.694976 9.080178 31 C 4.527639 6.847973 6.598188 11.452042 7.747478 32 H 6.810131 8.017873 7.115233 8.890691 7.194245 33 H 5.698038 7.609691 7.193080 11.233209 8.048749 34 H 2.454447 4.196811 3.177008 7.072772 3.773517 35 H 2.120043 4.267175 4.329079 9.790254 5.699097 36 H 3.489781 1.079770 2.208705 6.611333 2.939980 37 H 4.822935 2.753621 2.729207 4.584794 2.161086 38 H 6.859633 5.077268 4.648696 2.675215 3.403697 39 H 6.179859 5.875671 4.633380 2.675744 3.403951 40 H 3.778421 4.022926 2.686404 4.593748 2.150867 41 H 4.904268 7.143964 6.284260 9.742161 6.906608 42 H 7.650908 10.059139 9.629482 13.899760 10.611752 43 H 6.517595 8.772680 8.654725 13.586517 9.854585 44 H 3.356940 5.096199 4.951620 9.788388 6.059758 45 H 2.578875 3.930228 3.508468 8.030211 4.422982 46 H 2.771814 4.806135 4.202714 8.590805 5.103172 47 H 2.697489 4.501169 4.416750 9.468310 5.611652 48 H 3.440343 5.716552 5.412642 10.249970 6.538673 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399659 0.000000 24 C 2.789122 2.426570 1.399104 0.000000 25 C 2.414320 2.789094 2.407613 1.386129 0.000000 26 C 8.006296 9.043004 8.998901 7.905617 6.703300 27 C 8.679718 9.582167 9.338980 8.133218 7.057854 28 C 10.062921 10.965504 10.699587 9.473711 8.422726 29 C 10.818769 11.821035 11.682020 10.511637 9.379166 30 C 10.293920 11.396697 11.420251 10.343970 9.121922 31 C 8.937354 10.064539 10.148215 9.122526 7.868102 32 H 7.952042 8.385307 8.109623 7.361048 6.873148 33 H 9.046253 10.004223 10.065949 9.180693 8.133511 34 H 5.092778 5.979253 5.819119 4.709940 3.527783 35 H 6.793395 8.061509 8.385844 7.534749 6.162465 36 H 2.942603 4.261926 5.272342 5.281341 4.281173 37 H 1.084413 2.133443 3.385722 3.873298 3.401898 38 H 2.146908 1.083868 2.157467 3.408316 3.872936 39 H 3.873096 3.408430 2.156908 1.083981 2.147661 40 H 3.395597 3.872648 3.390807 2.142508 1.083570 41 H 8.240098 9.027622 8.652492 7.393987 6.420452 42 H 11.896790 12.887919 12.720920 11.530904 10.420346 43 H 11.021293 12.176241 12.283176 11.253259 9.998481 44 H 6.997136 8.149471 8.469829 7.717759 6.493577 45 H 5.341392 6.429004 6.724706 6.024201 4.851278 46 H 6.461912 7.449012 7.319395 6.159671 4.928212 47 H 6.817001 7.974480 8.117331 7.144781 5.828466 48 H 7.844281 8.946410 8.938315 7.824897 6.542804 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405803 1.385324 0.000000 29 C 2.825136 2.428872 1.384967 0.000000 30 C 2.442987 2.785982 2.380805 1.390394 0.000000 31 C 1.394868 2.378971 2.720559 2.394031 1.384298 32 H 5.561940 5.495545 6.274159 7.041953 7.094926 33 H 3.048168 3.539656 3.914530 3.897738 3.446157 34 H 3.196820 3.609025 4.993397 5.876924 5.634999 35 H 2.758249 4.039936 4.998479 5.055449 4.099256 36 H 7.296775 8.316356 9.605136 10.031061 9.209070 37 H 8.304773 9.118883 10.487672 11.129111 10.479938 38 H 10.014342 10.598307 11.982511 12.807897 12.337839 39 H 8.132803 8.176002 9.463498 10.594255 10.568193 40 H 5.898815 6.138589 7.481761 8.487136 8.320920 41 H 2.145984 1.081635 2.146040 3.402909 3.867510 42 H 3.908115 3.404801 2.147614 1.083163 2.162275 43 H 3.410086 3.868880 3.377357 2.162251 1.083392 44 H 2.752032 3.992058 4.927498 4.986649 4.058132 45 H 3.461337 4.469249 5.690142 6.121492 5.430710 46 H 3.332348 3.678380 4.770832 5.476405 5.248626 47 H 4.010314 4.743040 5.666926 5.990291 5.426000 48 H 2.668821 3.205791 3.956789 4.271281 3.876168 31 32 33 34 35 31 C 0.000000 32 H 6.402691 0.000000 33 H 2.984582 4.162576 0.000000 34 H 4.434879 5.021262 4.936301 0.000000 35 H 2.823623 7.125769 4.719659 3.491892 0.000000 36 H 7.845594 8.831624 8.538808 5.236973 5.212269 37 H 9.101254 8.409855 9.218425 5.623260 6.806217 38 H 10.991065 9.131654 10.836255 6.999986 8.928344 39 H 9.423169 7.409046 9.460337 4.996367 8.072290 40 H 7.125077 6.520594 7.560753 2.753083 5.623784 41 H 3.366997 5.156492 4.121593 3.169241 4.522452 42 H 3.386797 7.800802 4.659766 6.930308 6.062775 43 H 2.135575 7.887645 3.963399 6.556593 4.571946 44 H 2.820978 5.160785 2.697725 3.633264 2.563528 45 H 4.113584 4.604308 3.797373 2.539304 3.070003 46 H 4.259119 7.388488 6.178317 2.648947 3.061381 47 H 4.433061 8.585722 6.758500 3.890514 2.512769 48 H 3.077206 7.833860 5.640317 3.743853 2.474071 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726953 2.457525 0.000000 39 H 6.291722 4.957237 4.303250 0.000000 40 H 4.747324 4.297985 4.956498 2.472232 0.000000 41 H 8.219699 8.790780 10.066072 7.334272 5.456475 42 H 11.094997 12.212186 13.879280 11.572776 9.508625 43 H 9.718866 11.123589 13.085600 11.529898 9.239031 44 H 5.986351 7.000477 8.945756 8.242399 6.075814 45 H 4.835804 5.446927 7.241099 6.598812 4.560779 46 H 5.817005 6.899417 8.476004 6.380915 4.040795 47 H 5.393144 7.007488 8.908378 7.555786 5.157602 48 H 6.714369 8.125959 9.936957 8.085976 5.700335 41 42 43 44 45 41 H 0.000000 42 H 4.287853 0.000000 43 H 4.950493 2.518631 0.000000 44 H 4.474814 5.983572 4.537975 0.000000 45 H 4.538597 7.176649 6.087142 1.772046 0.000000 46 H 3.517911 6.436351 6.083125 4.762124 4.410729 47 H 4.911838 6.909824 6.006526 4.907743 4.852670 48 H 3.563689 5.172582 4.574481 4.424504 4.755970 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774568 1.771214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319451 0.0729774 0.0655446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4911677281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4487120690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000082 -0.000007 0.000011 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3643 3507. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004723 -0.000000440 0.000002719 2 9 0.000000339 0.000002213 0.000003156 3 9 -0.000000494 0.000000682 -0.000000877 4 8 -0.000002726 0.000001417 0.000002129 5 7 0.000000157 -0.000001601 0.000001621 6 7 0.000001609 -0.000000015 0.000002383 7 7 0.000005323 0.000003331 -0.000003297 8 7 -0.000001495 0.000004979 -0.000010712 9 7 -0.000001267 -0.000004687 -0.000001936 10 6 0.000000536 -0.000005901 -0.000000328 11 6 0.000001818 -0.000002391 -0.000000374 12 6 0.000001184 -0.000002295 -0.000000255 13 6 0.000002250 -0.000003088 0.000000432 14 6 0.000000868 0.000001971 0.000004204 15 6 -0.000002354 0.000000505 -0.000002047 16 6 0.000002049 0.000001689 0.000003436 17 6 -0.000001043 0.000002179 0.000001436 18 6 -0.000003605 -0.000002725 0.000005542 19 6 0.000005836 -0.000001052 0.000001656 20 6 0.000000171 -0.000001530 -0.000001237 21 6 -0.000001129 -0.000000772 -0.000004674 22 6 -0.000003372 -0.000001142 0.000001741 23 6 -0.000002923 -0.000003173 0.000001813 24 6 -0.000000516 -0.000001711 -0.000007672 25 6 -0.000001344 0.000003273 -0.000000947 26 6 0.000001190 0.000000069 0.000000484 27 6 -0.000000174 0.000000635 -0.000002441 28 6 -0.000004847 0.000000088 0.000001083 29 6 0.000002048 -0.000000099 -0.000000197 30 6 -0.000000004 0.000002006 -0.000000166 31 6 -0.000001098 0.000003843 -0.000002441 32 1 0.000001610 -0.000001908 -0.000001129 33 1 0.000000582 0.000001450 0.000000493 34 1 0.000000276 0.000000777 0.000000578 35 1 0.000000546 0.000000834 0.000001560 36 1 -0.000000752 0.000001725 0.000002419 37 1 0.000002634 0.000000111 0.000000333 38 1 0.000001918 -0.000000322 -0.000000951 39 1 -0.000000904 -0.000002674 -0.000001246 40 1 -0.000001078 -0.000002146 0.000000622 41 1 -0.000001693 0.000000344 -0.000001140 42 1 -0.000001631 0.000000473 0.000000954 43 1 -0.000000251 0.000001352 0.000001377 44 1 0.000002916 -0.000001845 0.000000763 45 1 0.000000889 0.000001662 -0.000001098 46 1 -0.000002183 0.000000551 -0.000000296 47 1 -0.000002333 0.000001797 0.000000491 48 1 -0.000002254 0.000001561 0.000002040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010712 RMS 0.000002382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008115 RMS 0.000001481 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 DE= 1.84D-09 DEPred=-2.82D-11 R=-6.54D+01 Trust test=-6.54D+01 RLast= 2.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00058 0.00210 0.00229 0.00267 Eigenvalues --- 0.00369 0.00581 0.00690 0.00894 0.01078 Eigenvalues --- 0.01223 0.01540 0.01625 0.01665 0.01867 Eigenvalues --- 0.01937 0.01988 0.02081 0.02099 0.02142 Eigenvalues --- 0.02166 0.02190 0.02209 0.02227 0.02241 Eigenvalues --- 0.02305 0.02361 0.02435 0.02508 0.02602 Eigenvalues --- 0.02818 0.03085 0.03370 0.03493 0.04119 Eigenvalues --- 0.04239 0.04619 0.04784 0.04953 0.05180 Eigenvalues --- 0.05412 0.05507 0.05614 0.05885 0.06552 Eigenvalues --- 0.06789 0.07712 0.07974 0.08529 0.10502 Eigenvalues --- 0.11033 0.11420 0.13048 0.13522 0.14079 Eigenvalues --- 0.14828 0.15132 0.15301 0.15480 0.15665 Eigenvalues --- 0.15775 0.15917 0.15928 0.16016 0.16545 Eigenvalues --- 0.16865 0.17215 0.18340 0.19128 0.19893 Eigenvalues --- 0.20517 0.20856 0.21152 0.21648 0.21837 Eigenvalues --- 0.22239 0.22735 0.23175 0.23347 0.23628 Eigenvalues --- 0.24514 0.24561 0.25130 0.25819 0.26431 Eigenvalues --- 0.27550 0.27631 0.28547 0.29825 0.30561 Eigenvalues --- 0.31100 0.31637 0.32464 0.33251 0.34064 Eigenvalues --- 0.34224 0.34517 0.34692 0.34754 0.35042 Eigenvalues --- 0.35322 0.35411 0.35463 0.35491 0.35561 Eigenvalues --- 0.35633 0.35698 0.35907 0.36271 0.36349 Eigenvalues --- 0.36705 0.37467 0.38095 0.39346 0.39720 Eigenvalues --- 0.41089 0.41804 0.42763 0.43404 0.44186 Eigenvalues --- 0.44381 0.45226 0.46237 0.46404 0.46727 Eigenvalues --- 0.47225 0.47848 0.48244 0.48790 0.49673 Eigenvalues --- 0.50768 0.52484 0.52744 0.53477 0.58502 Eigenvalues --- 0.61516 0.66262 1.26642 Eigenvalue 1 is 2.74D-12 Eigenvector: D18 D15 D75 D76 D19 1 0.26611 0.25935 0.25071 0.24455 0.24025 D16 D73 D74 A85 D17 1 0.23349 0.22946 0.22330 0.22318 0.22288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 139 138 137 136 135 RFO step: Lambda=-1.07388656D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00778 0.27576 0.18546 0.07249 0.45850 Iteration 1 RMS(Cart)= 0.00005540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 -0.00001 3.27560 R2 3.24669 0.00000 -0.00001 0.00000 -0.00001 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65381 0.00000 -0.00001 0.00000 -0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49707 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46212 -0.00001 -0.00001 0.00000 -0.00001 2.46211 R14 2.60712 0.00001 0.00002 0.00000 0.00002 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 0.00000 2.93581 R19 2.06055 0.00000 -0.00001 0.00000 -0.00001 2.06054 R20 2.06042 0.00000 0.00000 0.00000 -0.00001 2.06042 R21 2.95527 0.00000 0.00000 0.00000 -0.00001 2.95527 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00001 2.90170 R24 2.84682 0.00000 -0.00001 0.00000 -0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 -0.00001 0.00000 -0.00001 2.78676 R32 2.71265 0.00001 0.00001 0.00000 0.00001 2.71266 R33 2.64604 0.00000 -0.00001 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64392 0.00001 0.00001 0.00000 0.00001 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63592 0.00000 0.00001 0.00000 0.00001 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 -0.00001 0.00000 -0.00001 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00001 0.00000 0.00001 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78570 0.00000 -0.00001 0.00000 -0.00001 1.78569 A8 1.95775 0.00000 -0.00001 0.00000 -0.00001 1.95774 A9 2.00903 0.00000 0.00001 0.00000 0.00001 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 -0.00001 0.00000 -0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00001 0.00000 0.00001 1.95451 A16 1.90090 0.00000 0.00000 0.00000 0.00000 1.90090 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93124 0.00000 -0.00002 0.00000 -0.00002 1.93122 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89718 0.00000 -0.00001 0.00000 -0.00001 1.89718 A21 1.91367 0.00000 0.00000 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0.00728 D86 3.13922 0.00000 -0.00004 0.00000 -0.00004 3.13919 D87 -3.11596 0.00000 0.00002 0.00000 0.00002 -3.11594 D88 0.01598 0.00000 -0.00001 0.00000 -0.00001 0.01597 D89 3.13810 0.00000 -0.00001 0.00000 -0.00001 3.13810 D90 0.00048 0.00000 0.00001 0.00000 0.00001 0.00049 D91 0.00615 0.00000 0.00002 0.00001 0.00002 0.00617 D92 -3.13147 0.00000 0.00003 0.00000 0.00003 -3.13144 D93 3.14146 0.00000 0.00003 -0.00001 0.00002 3.14148 D94 0.00298 0.00000 0.00002 0.00000 0.00002 0.00300 D95 -0.00411 0.00000 0.00001 0.00000 0.00001 -0.00410 D96 3.14060 0.00000 0.00000 0.00000 0.00001 3.14061 D97 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D98 -3.13517 0.00000 0.00001 0.00000 0.00001 -3.13516 D99 3.13847 0.00000 -0.00002 0.00000 -0.00002 3.13846 D100 0.00330 0.00000 0.00002 0.00000 0.00001 0.00331 D101 -3.10957 0.00000 0.00001 0.00001 0.00002 -3.10954 D102 0.02705 0.00000 0.00000 0.00000 0.00001 0.02705 D103 0.00172 0.00000 -0.00001 0.00000 -0.00001 0.00171 D104 3.13833 0.00000 -0.00002 0.00000 -0.00002 3.13831 D105 -0.02231 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00000 -0.00001 0.00000 3.10856 D107 -3.13283 0.00000 0.00003 0.00000 0.00003 -3.13280 D108 -0.00196 0.00000 0.00003 0.00000 0.00003 -0.00193 D109 3.13928 0.00000 -0.00003 0.00000 -0.00003 3.13924 D110 -0.00036 0.00000 -0.00001 0.00000 -0.00001 -0.00037 D111 0.00270 0.00000 -0.00002 0.00000 -0.00002 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14050 0.00000 0.00003 0.00000 0.00004 -3.14046 D114 0.00050 0.00000 0.00003 0.00000 0.00004 0.00053 D115 -0.00087 0.00000 0.00002 0.00000 0.00002 -0.00086 D116 3.14013 0.00000 0.00002 0.00000 0.00002 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13182 0.00000 -0.00002 0.00000 -0.00003 3.13179 D122 0.00077 0.00000 -0.00002 0.00000 -0.00002 0.00074 D123 -0.00870 0.00000 -0.00002 0.00000 -0.00003 -0.00872 D124 -3.13975 0.00000 -0.00002 0.00000 -0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.561406D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992859 7.927272 6.676630 2 9 0 -2.008220 10.811962 2.835783 3 9 0 2.410650 9.471185 -0.001264 4 8 0 1.072976 8.393592 4.469790 5 7 0 1.117551 11.168679 5.085042 6 7 0 2.150444 10.905473 5.917300 7 7 0 2.702063 12.547927 4.464157 8 7 0 -0.511181 7.358224 6.486010 9 7 0 3.789580 4.282687 11.979347 10 6 0 3.071508 11.757100 5.506360 11 6 0 1.466664 12.143170 4.227405 12 6 0 -0.104999 10.395922 5.144841 13 6 0 -0.064652 9.168956 4.192748 14 6 0 -1.365122 8.319001 4.371661 15 6 0 -1.373245 7.103715 3.433141 16 6 0 -1.499121 7.858978 5.799898 17 6 0 -2.209177 7.235626 8.040166 18 6 0 -0.890791 7.007293 7.765131 19 6 0 2.997881 4.745069 11.268979 20 6 0 0.109876 6.429484 8.681381 21 6 0 -0.108312 6.399038 10.064162 22 6 0 0.832870 5.844349 10.916444 23 6 0 2.017659 5.316971 10.389950 24 6 0 2.251533 5.349763 9.010915 25 6 0 1.300913 5.903274 8.167528 26 6 0 0.061707 9.652642 2.750727 27 6 0 1.187193 9.326276 1.996232 28 6 0 1.312096 9.800851 0.700740 29 6 0 0.351372 10.601324 0.105445 30 6 0 -0.777129 10.933114 0.846795 31 6 0 -0.900392 10.457870 2.141101 32 1 0 4.041851 11.814106 5.978962 33 1 0 0.798858 12.522200 3.467266 34 1 0 0.906313 7.948053 5.319925 35 1 0 -2.219947 8.956329 4.135340 36 1 0 -2.757661 7.021947 8.945382 37 1 0 -1.011555 6.826201 10.485624 38 1 0 0.658273 5.826233 11.986003 39 1 0 3.170408 4.941415 8.606023 40 1 0 1.475868 5.925042 7.098398 41 1 0 1.960863 8.706599 2.429091 42 1 0 0.483682 10.955165 -0.909704 43 1 0 -1.560756 11.556264 0.432850 44 1 0 -0.945947 11.045315 4.899805 45 1 0 -0.211074 10.061064 6.177038 46 1 0 -0.493672 6.482374 3.614232 47 1 0 -2.269506 6.501841 3.599631 48 1 0 -1.364695 7.426074 2.389549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903372 0.000000 3 F 8.727878 5.419680 0.000000 4 O 4.649582 4.244085 4.789666 0.000000 5 N 5.471320 3.867409 5.515805 2.842821 0.000000 6 N 5.991647 5.176773 6.095431 3.092858 1.352331 7 N 7.660132 5.277493 5.430584 4.462337 2.190548 8 N 2.553209 5.243433 7.422023 2.765264 4.374362 9 N 9.348972 12.643207 13.128480 8.981811 10.103864 10 C 7.267301 5.816261 5.999671 4.047442 2.083673 11 C 6.607560 3.972851 5.090408 3.777972 1.344268 12 C 4.096382 3.021107 5.802243 2.419224 1.447535 13 C 4.035572 2.884142 4.879365 1.404329 2.488511 14 C 2.848835 2.997891 5.891219 2.441212 3.846199 15 C 3.717744 3.809347 5.631866 2.953375 5.045471 16 C 1.733371 4.214888 7.179068 2.944603 4.279266 17 C 1.718069 6.317924 9.539661 4.986081 5.938752 18 C 2.539662 6.326344 8.791312 4.078907 5.341671 19 C 8.191767 11.532001 12.235171 7.952733 9.112601 20 C 3.986146 7.606804 9.483345 4.745817 6.033990 21 C 4.704411 8.679459 10.821093 6.055633 7.003131 22 C 6.078716 9.901821 11.612049 6.936544 7.901568 23 C 6.760748 10.171926 11.197735 6.738422 7.949512 24 C 6.292542 9.279729 9.911145 5.592469 7.110427 25 C 4.975522 7.967000 8.982798 4.463957 6.104083 26 C 5.264978 2.373995 3.622694 2.358611 2.976945 27 C 6.429321 3.622536 2.346878 2.646022 3.597228 28 C 7.599618 4.074954 1.344734 4.030296 4.596837 29 C 7.843144 3.614801 2.351431 4.943915 5.070040 30 C 6.923260 2.342292 3.608099 4.795639 4.648445 31 C 5.599409 1.354713 4.065252 3.684863 3.639249 32 H 8.067303 6.891097 6.626703 4.774069 3.125253 33 H 6.766868 3.347144 4.892573 4.257417 2.133257 34 H 4.128513 4.781991 5.735679 0.974172 3.236081 35 H 2.848598 2.275313 6.230489 3.357361 4.115254 36 H 2.454010 7.228628 10.618506 6.048646 6.864027 37 H 4.432421 8.683300 11.343820 6.556847 7.249585 38 H 6.777504 10.756123 12.651129 7.953412 8.739331 39 H 7.115037 9.725080 9.756097 5.781451 7.442469 40 H 4.914910 7.361436 7.990879 3.628449 5.628297 41 H 6.571781 4.511272 2.587184 2.247392 3.718480 42 H 8.877328 4.500973 2.596280 5.987310 6.031945 43 H 7.362425 2.555053 4.506448 5.765060 5.382048 44 H 4.131483 2.333037 6.145332 3.360446 2.075465 45 H 3.541327 3.867501 6.737418 2.709971 2.045607 46 H 4.208557 4.652437 5.517235 2.615171 5.169214 47 H 3.467422 4.385074 6.609637 3.938030 5.954660 48 H 4.613153 3.475268 4.914437 3.347496 5.237778 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471091 6.430073 0.000000 9 N 9.126690 11.223857 7.624449 0.000000 10 C 1.320037 1.359442 5.757211 9.913730 0.000000 11 C 2.203450 1.321397 5.648795 11.281655 2.088133 12 C 2.437900 3.601951 3.345344 9.962422 3.474722 13 C 3.300943 4.375594 2.955873 9.968041 4.273121 14 C 4.630124 5.868081 2.474425 10.036916 5.726408 15 C 5.748112 6.878268 3.182443 10.375481 6.760773 16 C 4.755444 6.435868 1.302893 8.885145 6.014330 17 C 6.081171 8.070233 2.305130 7.760289 7.399292 18 C 5.278201 7.382659 1.379640 6.862140 6.585022 19 C 8.204219 10.357495 6.482198 1.159830 9.076441 20 C 5.642566 7.870181 2.463316 5.387535 6.872810 21 C 6.527358 8.778787 3.726327 4.831194 7.719691 22 C 7.234806 9.490197 4.871041 3.508658 8.321126 23 C 7.159162 9.373908 5.079616 2.595308 8.150786 24 C 6.359764 8.525817 4.247546 3.509392 7.349029 25 C 5.550426 7.734959 2.868461 4.832156 6.669640 26 C 3.994946 4.276681 4.420961 11.309327 4.591422 27 C 4.335492 4.331804 5.188045 11.483588 4.666963 28 C 5.397732 4.862277 6.539122 12.798243 5.478724 29 C 6.091537 5.321032 7.209251 13.882939 6.156690 30 C 5.855038 5.272353 6.682164 13.748335 6.099385 31 C 4.875206 4.768921 5.351405 12.526764 5.365534 32 H 2.099247 2.151316 6.390782 9.632784 1.080819 33 H 3.231603 2.148637 6.123371 12.218409 3.147732 34 H 3.263595 5.011576 1.927937 8.129947 4.385392 35 H 5.106355 6.101957 3.316545 10.930955 6.141946 36 H 6.952737 8.968077 3.347875 7.718475 8.260009 37 H 6.892626 9.098745 4.065751 5.634853 8.110378 38 H 8.053223 10.292541 5.827910 3.491083 9.109591 39 H 6.621144 8.673720 4.887690 3.492365 7.488074 40 H 5.162823 7.232246 2.525350 5.645729 6.252483 41 H 4.127782 4.409838 4.938392 10.682818 4.473105 42 H 7.027699 6.027976 8.283980 14.885515 6.964612 43 H 6.654001 5.950332 7.440826 14.657852 6.873042 44 H 3.262283 3.969333 4.037290 10.875581 4.124862 45 H 2.521360 4.195808 2.736946 9.113817 3.755221 46 H 5.644402 6.908402 3.002421 9.651944 6.641791 47 H 6.655789 7.875218 3.486586 10.576238 7.731738 48 H 6.075150 6.861187 4.184983 11.331886 6.939177 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345457 1.553562 0.000000 14 C 4.760683 2.549377 1.563859 0.000000 15 C 5.838839 3.921351 2.560202 1.535514 0.000000 16 C 5.442695 2.967956 2.521245 1.506466 2.487531 17 C 7.220315 4.774719 4.810340 3.917150 4.684108 18 C 6.667108 4.355019 4.256431 3.668952 4.359839 19 C 10.327647 8.891854 8.889484 8.909646 9.277409 20 C 7.370549 5.318450 5.261463 4.931489 5.495295 21 C 8.339265 6.338360 6.492138 6.137622 6.787273 22 C 9.209782 7.409980 7.554247 7.334116 7.902707 23 C 9.212902 7.603459 7.588091 7.528294 7.942789 24 C 8.345560 6.779638 6.570059 6.589328 6.879457 25 C 7.381622 5.594382 5.322436 5.229922 5.568357 26 C 3.218262 2.512377 1.526219 2.538083 3.003632 27 C 3.604321 3.567582 2.533091 3.629267 3.682434 28 C 4.236474 4.702372 3.806422 4.779021 4.685255 29 C 4.540013 5.064186 4.350954 5.133804 5.126512 30 C 4.234072 4.383325 3.849062 4.427641 4.659274 31 C 3.577129 3.107885 2.563010 3.125082 3.625371 32 H 3.131744 4.461319 5.201034 6.635853 7.615265 33 H 1.080481 2.855219 3.537828 4.813276 5.837737 34 H 4.371110 2.654330 1.924553 2.489222 3.077214 35 H 4.873965 2.750368 2.166518 1.092135 2.154569 36 H 8.144394 5.732750 5.869367 4.953830 5.684021 37 H 8.577706 6.487581 6.781254 6.303492 7.067203 38 H 10.037581 8.262331 8.510654 8.263548 8.883157 39 H 8.598855 7.242907 6.914818 7.064626 7.216581 40 H 6.848927 5.128771 4.619414 4.608401 4.789659 41 H 3.910011 3.807479 2.725248 3.871175 3.833227 42 H 5.363534 6.108750 5.433805 6.185487 6.094435 43 H 4.889619 5.066408 4.698340 5.102193 5.372346 44 H 2.734612 1.090389 2.190282 2.808458 4.227280 45 H 3.309235 1.090326 2.180528 2.761522 4.198277 46 H 6.021919 4.220152 2.781449 2.169406 1.092020 47 H 6.795414 4.715573 3.510935 2.171637 1.092362 48 H 5.800457 4.242460 2.824760 2.173956 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735005 6.613740 5.702314 0.000000 20 C 3.596563 2.537524 1.474691 4.227705 0.000000 21 C 4.716961 3.034811 2.503556 3.719628 1.400221 22 C 5.972935 4.411652 3.775476 2.453563 2.420870 23 C 6.316496 5.202775 4.266843 1.435478 2.792227 24 C 5.538429 4.939308 3.764782 2.453884 2.420967 25 C 4.155796 3.756610 2.486835 3.720234 1.399825 26 C 3.866634 6.243160 5.748858 10.259923 6.750090 27 C 4.882328 7.241221 6.555600 10.499995 7.365000 28 C 6.138015 8.535041 7.909633 11.835982 8.746546 29 C 6.585710 8.991336 8.551655 12.881158 9.539876 30 C 5.874080 8.213816 7.955398 12.695059 9.080209 31 C 4.527640 6.847974 6.598204 11.452109 7.747503 32 H 6.810102 8.017880 7.115252 8.890751 7.194279 33 H 5.698028 7.609701 7.193105 11.233263 8.048782 34 H 2.454470 4.196849 3.177049 7.072836 3.773559 35 H 2.120029 4.267154 4.329062 9.790263 5.699080 36 H 3.489786 1.079772 2.208713 6.611320 2.939980 37 H 4.822901 2.753578 2.729187 4.584794 2.161084 38 H 6.859613 5.077232 4.648684 2.675220 3.403700 39 H 6.179887 5.875673 4.633388 2.675753 3.403951 40 H 3.778462 4.022949 2.686424 4.593757 2.150867 41 H 4.904315 7.144030 6.284338 9.742318 6.906703 42 H 7.650925 10.059157 9.629519 13.899886 10.611806 43 H 6.517587 8.772663 8.654729 13.586584 9.854601 44 H 3.356921 5.096209 4.951642 9.788425 6.059784 45 H 2.578854 3.930237 3.508501 8.030260 4.423022 46 H 2.771842 4.806167 4.202762 8.590945 5.103241 47 H 2.697497 4.501159 4.416755 9.468396 5.611673 48 H 3.440343 5.716546 5.412656 10.250080 6.538708 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006321 9.043048 8.998973 7.905698 6.703366 27 C 8.679778 9.582252 9.339096 8.133342 7.057958 28 C 10.062980 10.965590 10.699710 9.473844 8.422835 29 C 10.818806 11.821097 11.682121 10.511750 9.379258 30 C 10.293931 11.396730 11.420321 10.344054 9.121989 31 C 8.937361 10.064563 10.148270 9.122595 7.868158 32 H 7.952086 8.385362 8.109682 7.361095 6.873173 33 H 9.046276 10.004254 10.066000 9.180750 8.133554 34 H 5.092808 5.979297 5.819179 4.710004 3.527843 35 H 6.793355 8.061481 8.385844 7.534765 6.162478 36 H 2.942574 4.261894 5.272325 5.281337 4.281181 37 H 1.084411 2.133434 3.385716 3.873291 3.401892 38 H 2.146911 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156911 1.083982 2.147664 40 H 3.395594 3.872652 3.390812 2.142503 1.083569 41 H 8.240185 9.027736 8.652635 7.394136 6.420579 42 H 11.896827 12.887985 12.721026 11.531024 10.420442 43 H 11.021286 12.176254 12.283228 11.253328 9.998534 44 H 6.997150 8.149490 8.469864 7.717799 6.493611 45 H 5.341417 6.429034 6.724754 6.024256 4.851328 46 H 6.461970 7.449101 7.319516 6.159801 4.928326 47 H 6.817000 7.974509 8.117397 7.144863 5.828538 48 H 7.844297 8.946456 8.938403 7.825002 6.542891 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825140 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378971 2.720555 2.394031 1.384297 32 H 5.561922 5.495500 6.274104 7.041923 7.094918 33 H 3.048145 3.539588 3.914438 3.897672 3.446128 34 H 3.196836 3.609062 4.993434 5.876955 5.635021 35 H 2.758251 4.039956 4.998502 5.055466 4.099260 36 H 7.296789 8.316398 9.605173 10.031076 9.209063 37 H 8.304775 9.118917 10.487700 11.129116 10.479919 38 H 10.014370 10.598376 11.982580 12.807940 12.337851 39 H 8.132906 8.176153 9.463664 10.594402 10.568308 40 H 5.898906 6.138715 7.481894 8.487255 8.321017 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908118 3.404802 2.147614 1.083161 2.162272 43 H 3.410091 3.868880 3.377355 2.162253 1.083392 44 H 2.751989 3.992007 4.927433 4.986587 4.058076 45 H 3.461332 4.469250 5.690131 6.121475 5.430688 46 H 3.332369 3.678451 4.770903 5.476443 5.248632 47 H 4.010328 4.743109 5.667001 5.990333 5.426000 48 H 2.668834 3.205868 3.956874 4.271326 3.876164 31 32 33 34 35 31 C 0.000000 32 H 6.402681 0.000000 33 H 2.984564 4.162574 0.000000 34 H 4.434895 5.021185 4.936265 0.000000 35 H 2.823622 7.125724 4.719634 3.491899 0.000000 36 H 7.845588 8.831637 8.538815 5.237014 5.212242 37 H 9.101233 8.409882 9.218424 5.623274 6.806156 38 H 10.991069 9.131690 10.836264 7.000016 8.928301 39 H 9.423264 7.409099 9.460411 4.996442 8.072327 40 H 7.125163 6.520620 7.560817 2.753168 5.623830 41 H 3.366997 5.156423 4.121514 3.169289 4.522480 42 H 3.386794 7.800774 4.659700 6.930341 6.062790 43 H 2.135573 7.887652 3.963394 6.556609 4.571939 44 H 2.820925 5.160790 2.697722 3.633235 2.563464 45 H 4.113563 4.604320 3.797369 2.539294 3.069941 46 H 4.259120 7.388524 6.178328 2.649068 3.061377 47 H 4.433052 8.585721 6.758484 3.890600 2.512758 48 H 3.077189 7.833865 5.640296 3.743934 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726914 2.457519 0.000000 39 H 6.291723 4.957230 4.303253 0.000000 40 H 4.747349 4.297983 4.956501 2.472229 0.000000 41 H 8.219767 8.790842 10.066172 7.334446 5.456621 42 H 11.095009 12.212190 13.879326 11.572932 9.508747 43 H 9.718838 11.123551 13.085590 11.530000 9.239117 44 H 5.986358 7.000471 8.945755 8.242453 6.075870 45 H 4.835811 5.446928 7.241107 6.598879 4.560851 46 H 5.817040 6.899453 8.476087 6.381067 4.040931 47 H 5.393131 7.007464 8.908398 7.555895 5.157703 48 H 6.714359 8.125945 9.936992 8.086113 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518630 0.000000 44 H 4.474770 5.983508 4.537923 0.000000 45 H 4.538611 7.176630 6.087114 1.772036 0.000000 46 H 3.518022 6.436387 6.083109 4.762109 4.410766 47 H 4.911939 6.909865 6.006498 4.907689 4.852653 48 H 3.563796 5.172625 4.574449 4.424437 4.755952 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729766 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4891039240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4466482872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000063 0.000006 -0.000009 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1640 136. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000410 0.000001974 0.000001097 2 9 0.000000252 0.000001668 0.000001356 3 9 -0.000001424 -0.000000669 -0.000000830 4 8 -0.000000637 -0.000000416 0.000000132 5 7 0.000001537 -0.000000327 -0.000001087 6 7 0.000002230 -0.000001225 0.000000171 7 7 0.000001655 -0.000001422 -0.000000083 8 7 -0.000000869 0.000000416 0.000000496 9 7 0.000000022 -0.000002730 -0.000002015 10 6 0.000002018 -0.000001900 -0.000000354 11 6 0.000001610 -0.000000341 0.000000101 12 6 0.000000974 -0.000000378 0.000000257 13 6 0.000000127 0.000001100 0.000000092 14 6 -0.000000666 0.000000756 0.000000500 15 6 -0.000001423 0.000001550 0.000000826 16 6 0.000000235 0.000000775 0.000000570 17 6 -0.000000079 0.000001321 0.000000364 18 6 0.000000424 0.000000322 0.000000087 19 6 0.000000135 -0.000003126 -0.000001510 20 6 -0.000000051 -0.000000278 0.000000346 21 6 0.000000363 -0.000000272 -0.000000754 22 6 0.000000665 -0.000001113 -0.000000501 23 6 -0.000000429 -0.000001672 -0.000000888 24 6 -0.000000639 -0.000001821 -0.000001465 25 6 -0.000000502 -0.000001004 -0.000000732 26 6 -0.000000780 0.000001140 0.000000444 27 6 -0.000000538 0.000000177 -0.000000765 28 6 -0.000001197 0.000000221 0.000000223 29 6 -0.000000944 0.000000736 0.000000147 30 6 -0.000000019 0.000001476 0.000000475 31 6 0.000000359 0.000000967 0.000001141 32 1 0.000002280 -0.000002449 -0.000000959 33 1 0.000001742 -0.000000090 0.000000485 34 1 -0.000000352 -0.000000195 -0.000000365 35 1 -0.000000266 0.000001940 0.000000844 36 1 0.000000642 0.000001331 0.000001176 37 1 0.000000877 0.000000030 0.000000166 38 1 0.000000878 -0.000001264 -0.000000568 39 1 -0.000001025 -0.000002164 -0.000001514 40 1 -0.000001105 -0.000000913 -0.000000729 41 1 -0.000001053 -0.000000523 -0.000000657 42 1 -0.000000918 0.000000835 0.000000345 43 1 -0.000000086 0.000001928 0.000001257 44 1 0.000000986 0.000000918 0.000000964 45 1 0.000001409 0.000000459 0.000000591 46 1 -0.000002112 0.000000821 -0.000000123 47 1 -0.000002038 0.000001844 0.000000708 48 1 -0.000001859 0.000001586 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000714 RMS 0.000000173 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 DE= -1.70D-09 DEPred=-1.56D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00143 0.00373 0.00407 0.00589 Eigenvalues --- 0.00790 0.00830 0.00946 0.01187 0.01297 Eigenvalues --- 0.01494 0.01732 0.01789 0.01851 0.01925 Eigenvalues --- 0.01937 0.02049 0.02127 0.02143 0.02163 Eigenvalues --- 0.02174 0.02216 0.02224 0.02281 0.02309 Eigenvalues --- 0.02406 0.02437 0.02560 0.02669 0.02821 Eigenvalues --- 0.03107 0.03277 0.03997 0.04207 0.04610 Eigenvalues --- 0.04743 0.04881 0.05238 0.05451 0.05540 Eigenvalues --- 0.05683 0.05946 0.06186 0.06246 0.06996 Eigenvalues --- 0.07943 0.08461 0.08695 0.09485 0.09956 Eigenvalues --- 0.12085 0.12946 0.13242 0.13680 0.14222 Eigenvalues --- 0.15019 0.15226 0.15519 0.15612 0.15685 Eigenvalues --- 0.15811 0.15872 0.15988 0.16035 0.16414 Eigenvalues --- 0.17843 0.18897 0.19502 0.19824 0.20374 Eigenvalues --- 0.20931 0.21155 0.21495 0.21880 0.22246 Eigenvalues --- 0.22488 0.22916 0.23218 0.23644 0.24235 Eigenvalues --- 0.24945 0.25199 0.26077 0.27029 0.27414 Eigenvalues --- 0.28575 0.29013 0.29709 0.30151 0.31116 Eigenvalues --- 0.31579 0.32377 0.33111 0.33654 0.33974 Eigenvalues --- 0.34241 0.34514 0.34742 0.34902 0.35166 Eigenvalues --- 0.35330 0.35436 0.35503 0.35545 0.35669 Eigenvalues --- 0.35720 0.35930 0.36360 0.36465 0.36554 Eigenvalues --- 0.36847 0.37807 0.38373 0.39455 0.40585 Eigenvalues --- 0.41693 0.42864 0.43070 0.44223 0.44638 Eigenvalues --- 0.45434 0.46074 0.46658 0.46834 0.47151 Eigenvalues --- 0.47571 0.48034 0.48941 0.50324 0.51285 Eigenvalues --- 0.51539 0.52650 0.53038 0.55272 0.59300 Eigenvalues --- 0.62343 0.65504 1.26291 Eigenvalue 1 is 4.03D-11 Eigenvector: D13 D19 D32 D18 D30 1 0.24052 -0.21726 -0.19076 -0.18937 -0.18757 D63 D38 D36 D35 D33 1 -0.16453 -0.16344 -0.16025 -0.15748 -0.15428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 140 139 138 137 136 RFO step: Lambda=-1.53440024D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.10946 0.00041 0.58993 0.23765 0.28147 Iteration 1 RMS(Cart)= 0.00005743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00001 0.00002 3.27561 R2 3.24668 0.00000 0.00000 -0.00001 -0.00001 3.24667 R3 2.56004 0.00000 0.00000 0.00000 -0.00001 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R6 1.84092 0.00000 0.00000 -0.00002 -0.00002 1.84090 R7 2.55554 0.00000 0.00000 -0.00001 -0.00001 2.55553 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54028 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49708 0.00000 0.00000 0.00001 0.00001 2.49709 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00001 0.00001 2.60715 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04182 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 -0.00001 -0.00001 2.06041 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00001 0.00001 2.84682 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00001 0.00001 2.06363 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 -0.00001 -0.00001 2.58134 R30 2.04047 0.00000 0.00000 -0.00001 -0.00001 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00001 0.00002 2.71268 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00002 0.00002 2.64530 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 -0.00001 -0.00001 2.04923 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04822 R39 2.64394 0.00000 0.00000 0.00001 0.00001 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00001 0.00001 2.63378 R44 2.63593 0.00000 0.00000 0.00000 -0.00001 2.63592 R45 2.61788 0.00000 0.00000 -0.00001 -0.00001 2.61787 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00001 0.00001 2.61721 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 2.61594 0.00000 0.00000 0.00001 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00001 0.00001 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91278 A4 2.11268 0.00000 0.00000 -0.00002 -0.00002 2.11266 A5 2.25582 0.00000 0.00000 0.00003 0.00004 2.25586 A6 1.78829 0.00000 0.00000 0.00001 0.00001 1.78829 A7 1.78569 0.00000 0.00000 -0.00002 -0.00002 1.78567 A8 1.95774 0.00000 0.00000 0.00001 0.00001 1.95775 A9 2.00903 0.00000 0.00000 0.00001 0.00001 2.00904 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 -0.00001 -0.00001 2.15139 A12 1.92895 0.00000 0.00000 0.00002 0.00002 1.92897 A13 2.14436 0.00000 0.00000 -0.00003 -0.00003 2.14433 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00001 1.95450 A16 1.90090 0.00000 0.00000 0.00000 0.00001 1.90091 A17 1.86004 0.00000 0.00000 -0.00001 -0.00001 1.86003 A18 1.93122 0.00000 0.00000 -0.00002 -0.00002 1.93120 A19 1.91787 0.00000 0.00000 0.00003 0.00004 1.91791 A20 1.89718 0.00000 0.00000 -0.00001 -0.00001 1.89717 A21 1.91367 0.00000 0.00000 0.00001 0.00001 1.91368 A22 1.92944 0.00000 0.00000 -0.00001 -0.00001 1.92942 A23 1.86952 0.00000 0.00000 -0.00001 -0.00001 1.86951 A24 1.91509 0.00000 0.00000 -0.00002 -0.00002 1.91507 A25 1.90805 0.00000 0.00000 0.00001 0.00001 1.90806 A26 1.92750 0.00000 0.00000 0.00002 0.00002 1.92752 A27 1.94403 0.00000 0.00000 -0.00002 -0.00002 1.94401 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00001 0.00000 1.88490 A30 1.91486 0.00000 0.00000 -0.00001 -0.00001 1.91485 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00002 0.00002 1.88993 A33 1.92272 0.00000 0.00000 -0.00001 -0.00001 1.92271 A34 1.92544 0.00000 0.00000 0.00001 0.00001 1.92545 A35 1.92874 0.00000 0.00000 0.00002 0.00002 1.92875 A36 1.89873 0.00000 0.00000 -0.00001 -0.00001 1.89872 A37 1.89658 0.00000 0.00000 0.00001 0.00001 1.89659 A38 1.89089 0.00000 0.00000 -0.00001 -0.00001 1.89087 A39 1.98474 0.00000 0.00000 -0.00001 -0.00002 1.98473 A40 2.14617 0.00000 0.00000 -0.00002 -0.00002 2.14616 A41 2.15218 0.00000 0.00000 0.00003 0.00003 2.15221 A42 1.92596 0.00000 0.00000 0.00000 0.00001 1.92596 A43 2.10983 0.00000 0.00000 -0.00001 -0.00001 2.10982 A44 2.24718 0.00000 0.00000 0.00001 0.00000 2.24719 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 -0.00003 -0.00003 2.08172 A47 2.20845 0.00000 0.00000 0.00003 0.00003 2.20848 A48 2.11339 0.00000 0.00000 0.00001 0.00001 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 -0.00001 -0.00001 2.07935 A51 2.10633 0.00000 0.00000 0.00001 0.00001 2.10633 A52 2.10023 0.00000 0.00000 0.00002 0.00002 2.10024 A53 2.07648 0.00000 0.00000 -0.00002 -0.00002 2.07646 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09297 0.00000 0.00000 0.00002 0.00001 2.09299 A59 2.09836 0.00000 0.00000 0.00001 0.00001 2.09836 A60 2.08798 0.00000 0.00000 -0.00001 -0.00001 2.08797 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00001 0.00001 2.09962 A63 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A64 2.08520 0.00000 0.00000 0.00001 0.00001 2.08521 A65 2.09166 0.00000 0.00000 -0.00001 -0.00001 2.09165 A66 2.09917 0.00000 0.00000 0.00001 0.00001 2.09918 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 -0.00001 -0.00001 2.04380 A69 2.09305 0.00000 0.00000 0.00001 0.00001 2.09305 A70 2.08878 0.00000 0.00000 0.00001 0.00001 2.08879 A71 2.10135 0.00000 0.00000 -0.00002 -0.00002 2.10133 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 -0.00001 -0.00001 2.06208 A76 2.10240 0.00000 0.00000 0.00002 0.00001 2.10241 A77 2.11871 0.00000 0.00000 -0.00001 -0.00001 2.11870 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 -0.00001 0.00000 2.11834 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 -0.00001 -0.00001 2.05164 A83 2.14767 0.00000 0.00000 0.00001 0.00001 2.14767 A84 3.14141 0.00000 0.00000 -0.00006 -0.00006 3.14134 A85 3.14201 0.00000 -0.00001 0.00001 0.00000 3.14201 D1 0.00022 0.00000 0.00000 0.00003 0.00003 0.00025 D2 3.12768 0.00000 0.00001 -0.00003 -0.00003 3.12765 D3 0.00809 0.00000 0.00000 -0.00002 -0.00002 0.00806 D4 -3.11299 0.00000 0.00000 -0.00006 -0.00006 -3.11304 D5 1.26203 0.00000 -0.00001 0.00004 0.00003 1.26206 D6 -0.85159 0.00000 -0.00001 0.00006 0.00006 -0.85153 D7 -2.95249 0.00000 -0.00001 0.00005 0.00004 -2.95245 D8 0.00515 0.00000 0.00000 -0.00001 -0.00001 0.00514 D9 3.08652 0.00000 0.00000 0.00006 0.00007 3.08658 D10 -0.00620 0.00000 0.00000 0.00002 0.00002 -0.00618 D11 -3.14044 0.00000 0.00000 -0.00002 -0.00002 -3.14046 D12 -3.08116 0.00000 0.00000 -0.00006 -0.00007 -3.08122 D13 0.06779 0.00000 0.00000 -0.00010 -0.00010 0.06769 D14 -1.58405 0.00000 -0.00002 -0.00002 -0.00004 -1.58409 D15 2.55746 0.00000 -0.00002 0.00000 -0.00002 2.55744 D16 0.51365 0.00000 -0.00002 0.00001 -0.00001 0.51365 D17 1.48425 0.00000 -0.00002 0.00007 0.00005 1.48430 D18 -0.65742 0.00000 -0.00002 0.00009 0.00007 -0.65734 D19 -2.70123 0.00000 -0.00002 0.00010 0.00009 -2.70114 D20 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D21 3.13200 0.00000 0.00000 0.00006 0.00006 3.13206 D22 -0.00091 0.00000 0.00000 0.00001 0.00001 -0.00091 D23 -3.13541 0.00000 0.00000 -0.00005 -0.00005 -3.13546 D24 0.00422 0.00000 0.00000 -0.00002 -0.00001 0.00421 D25 3.13812 0.00000 0.00000 0.00002 0.00003 3.13814 D26 -0.00848 0.00000 0.00000 -0.00002 -0.00002 -0.00850 D27 -3.13589 0.00000 -0.00001 0.00004 0.00003 -3.13585 D28 0.01512 0.00000 0.00000 0.00000 0.00000 0.01513 D29 -3.13637 0.00000 0.00000 0.00003 0.00003 -3.13634 D30 0.95119 0.00000 -0.00001 0.00008 0.00008 0.95127 D31 3.07345 0.00000 -0.00001 0.00006 0.00005 3.07351 D32 -1.09345 0.00000 -0.00001 0.00008 0.00008 -1.09337 D33 3.07556 0.00000 0.00000 0.00007 0.00007 3.07563 D34 -1.08537 0.00000 -0.00001 0.00005 0.00004 -1.08533 D35 1.03091 0.00000 0.00000 0.00007 0.00007 1.03098 D36 -1.11244 0.00000 0.00000 0.00007 0.00007 -1.11237 D37 1.00981 0.00000 0.00000 0.00005 0.00005 1.00986 D38 3.12610 0.00000 0.00000 0.00007 0.00007 3.12617 D39 -1.04170 0.00000 0.00000 0.00000 0.00000 -1.04170 D40 1.09008 0.00000 0.00000 -0.00003 -0.00002 1.09006 D41 -3.13000 0.00000 0.00000 0.00000 0.00000 -3.13000 D42 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D43 -1.02270 0.00000 0.00000 -0.00002 -0.00001 -1.02271 D44 1.04040 0.00000 0.00000 0.00001 0.00002 1.04042 D45 1.02418 0.00000 0.00000 -0.00001 -0.00001 1.02417 D46 -3.12723 0.00000 0.00000 -0.00003 -0.00003 -3.12726 D47 -1.06413 0.00000 0.00000 0.00000 0.00000 -1.06413 D48 -0.02907 0.00000 0.00000 -0.00001 -0.00001 -0.02908 D49 -3.13861 0.00000 -0.00001 -0.00003 -0.00004 -3.13865 D50 2.04323 0.00000 0.00000 0.00000 0.00000 2.04323 D51 -1.06630 0.00000 -0.00001 -0.00002 -0.00003 -1.06634 D52 -2.13121 0.00000 0.00000 0.00000 0.00000 -2.13121 D53 1.04244 0.00000 -0.00001 -0.00003 -0.00003 1.04240 D54 1.00678 0.00000 0.00000 -0.00004 -0.00005 1.00673 D55 3.10333 0.00000 0.00000 -0.00005 -0.00006 3.10327 D56 -1.08921 0.00000 0.00000 -0.00005 -0.00006 -1.08927 D57 -1.13180 0.00000 0.00000 -0.00003 -0.00003 -1.13183 D58 0.96475 0.00000 0.00000 -0.00004 -0.00004 0.96471 D59 3.05540 0.00000 0.00000 -0.00004 -0.00004 3.05536 D60 3.08474 0.00000 0.00000 -0.00005 -0.00005 3.08469 D61 -1.10190 0.00000 0.00000 -0.00006 -0.00006 -1.10196 D62 0.98875 0.00000 0.00000 -0.00006 -0.00006 0.98869 D63 2.36959 0.00000 0.00000 0.00007 0.00006 2.36966 D64 -0.78748 0.00000 0.00000 0.00000 0.00000 -0.78748 D65 -1.76474 0.00000 0.00000 0.00004 0.00003 -1.76470 D66 1.36137 0.00000 0.00000 -0.00003 -0.00002 1.36135 D67 0.30957 0.00000 0.00000 0.00005 0.00004 0.30961 D68 -2.84751 0.00000 0.00000 -0.00002 -0.00002 -2.84752 D69 -0.01466 0.00000 0.00000 0.00002 0.00002 -0.01464 D70 3.13769 0.00000 0.00000 -0.00001 -0.00001 3.13768 D71 3.10435 0.00000 0.00000 0.00005 0.00006 3.10441 D72 -0.02649 0.00000 0.00000 0.00003 0.00003 -0.02646 D73 2.83206 0.00000 -0.00001 0.00001 0.00000 2.83206 D74 -0.30737 0.00000 -0.00001 0.00002 0.00001 -0.30736 D75 -0.32077 0.00000 -0.00001 0.00003 0.00003 -0.32075 D76 2.82298 0.00000 -0.00001 0.00005 0.00004 2.82302 D77 3.13245 0.00000 0.00000 0.00001 0.00001 3.13245 D78 -0.02777 0.00000 0.00000 -0.00001 -0.00002 -0.02779 D79 -0.01129 0.00000 0.00000 -0.00001 0.00000 -0.01129 D80 3.11167 0.00000 0.00000 -0.00003 -0.00002 3.11165 D81 -3.13609 0.00000 0.00000 0.00000 0.00001 -3.13608 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00002 0.00002 0.00764 D84 -3.14040 0.00000 0.00000 0.00001 0.00001 -3.14039 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13919 0.00000 0.00000 -0.00004 -0.00004 3.13915 D87 -3.11594 0.00000 0.00000 0.00001 0.00001 -3.11593 D88 0.01597 0.00000 0.00000 -0.00002 -0.00002 0.01595 D89 3.13810 0.00000 0.00000 -0.00002 -0.00002 3.13807 D90 0.00049 0.00000 0.00000 0.00001 0.00001 0.00049 D91 0.00617 0.00000 -0.00001 0.00002 0.00001 0.00618 D92 -3.13144 0.00000 0.00000 0.00004 0.00004 -3.13140 D93 3.14148 0.00000 0.00001 0.00003 0.00004 3.14152 D94 0.00300 0.00000 0.00000 0.00000 0.00001 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00001 -0.00409 D96 3.14061 0.00000 0.00000 -0.00002 -0.00002 3.14058 D97 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D98 -3.13516 0.00000 0.00000 -0.00001 -0.00001 -3.13517 D99 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D100 0.00331 0.00000 0.00000 0.00002 0.00002 0.00333 D101 -3.10954 0.00000 -0.00001 0.00001 0.00000 -3.10954 D102 0.02705 0.00000 -0.00001 -0.00002 -0.00003 0.02702 D103 0.00171 0.00000 0.00000 0.00003 0.00003 0.00174 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00001 0.00001 -0.02229 D106 3.10856 0.00000 0.00001 0.00002 0.00003 3.10859 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13924 0.00000 0.00000 -0.00005 -0.00004 3.13920 D110 -0.00037 0.00000 0.00000 -0.00003 -0.00003 -0.00041 D111 0.00268 0.00000 0.00000 -0.00001 -0.00001 0.00267 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14046 0.00000 0.00000 0.00002 0.00002 -3.14045 D114 0.00053 0.00000 0.00000 0.00002 0.00001 0.00055 D115 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00001 3.14015 D117 0.00067 0.00000 0.00000 0.00002 0.00002 0.00069 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00002 0.00002 -3.14030 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13179 0.00000 0.00001 -0.00001 0.00000 3.13179 D122 0.00074 0.00000 0.00000 -0.00002 -0.00002 0.00072 D123 -0.00872 0.00000 0.00000 0.00001 0.00001 -0.00871 D124 -3.13977 0.00000 0.00000 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-7.924233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992887 7.927270 6.676655 2 9 0 -2.008185 10.811968 2.835731 3 9 0 2.410729 9.471155 -0.001223 4 8 0 1.072939 8.393561 4.469798 5 7 0 1.117553 11.168701 5.084993 6 7 0 2.150460 10.905522 5.917237 7 7 0 2.702021 12.548038 4.464143 8 7 0 -0.511212 7.358221 6.486058 9 7 0 3.789594 4.282713 11.979372 10 6 0 3.071488 11.757195 5.506317 11 6 0 1.466631 12.143234 4.227399 12 6 0 -0.104982 10.395926 5.144856 13 6 0 -0.064658 9.168964 4.192756 14 6 0 -1.365149 8.319044 4.371695 15 6 0 -1.373289 7.103755 3.433178 16 6 0 -1.499130 7.859011 5.799938 17 6 0 -2.209226 7.235606 8.040187 18 6 0 -0.890842 7.007259 7.765168 19 6 0 2.997922 4.745053 11.268948 20 6 0 0.109843 6.429446 8.681396 21 6 0 -0.108320 6.398957 10.064180 22 6 0 0.832885 5.844270 10.916437 23 6 0 2.017675 5.316926 10.389914 24 6 0 2.251538 5.349752 9.010874 25 6 0 1.300897 5.903278 8.167517 26 6 0 0.061735 9.652643 2.750729 27 6 0 1.187220 9.326248 1.996238 28 6 0 1.312150 9.800814 0.700749 29 6 0 0.351433 10.601282 0.105422 30 6 0 -0.777078 10.933076 0.846753 31 6 0 -0.900348 10.457864 2.141075 32 1 0 4.041851 11.814192 5.978884 33 1 0 0.798797 12.522236 3.467264 34 1 0 0.906246 7.948003 5.319906 35 1 0 -2.219962 8.956386 4.135372 36 1 0 -2.757720 7.021958 8.945400 37 1 0 -1.011550 6.826097 10.485685 38 1 0 0.658321 5.826154 11.986003 39 1 0 3.170427 4.941448 8.605967 40 1 0 1.475851 5.925080 7.098388 41 1 0 1.960892 8.706577 2.429100 42 1 0 0.483751 10.955119 -0.909729 43 1 0 -1.560699 11.556220 0.432787 44 1 0 -0.945955 11.045297 4.899844 45 1 0 -0.211006 10.061104 6.177066 46 1 0 -0.493693 6.482431 3.614246 47 1 0 -2.269526 6.501857 3.599705 48 1 0 -1.364795 7.426094 2.389579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903450 0.000000 3 F 8.727927 5.419676 0.000000 4 O 4.649579 4.244078 4.789668 0.000000 5 N 5.471379 3.867387 5.515756 2.842861 0.000000 6 N 5.991721 5.176753 6.095352 3.092907 1.352328 7 N 7.660201 5.277472 5.430612 4.462468 2.190562 8 N 2.553204 5.243489 7.422064 2.765279 4.374427 9 N 9.348991 12.643243 13.128437 8.981814 10.103915 10 C 7.267370 5.816233 5.999632 4.047543 2.083675 11 C 6.607610 3.972827 5.090439 3.778068 1.344261 12 C 4.096421 3.021148 5.802253 2.419228 1.447536 13 C 4.035602 2.884143 4.879377 1.404325 2.488505 14 C 2.848835 2.997891 5.891267 2.441199 3.846187 15 C 3.717716 3.809315 5.631917 2.953339 5.045451 16 C 1.733379 4.214927 7.179099 2.944580 4.279278 17 C 1.718063 6.318001 9.539703 4.986095 5.938844 18 C 2.539659 6.326422 8.791359 4.078938 5.341778 19 C 8.191791 11.532030 12.235097 7.952711 9.112647 20 C 3.986150 7.606862 9.483351 4.745826 6.034081 21 C 4.704443 8.679552 10.821106 6.055652 7.003251 22 C 6.078747 9.901894 11.612027 6.936545 7.901666 23 C 6.760763 10.171958 11.197672 6.738397 7.949571 24 C 6.292548 9.279732 9.911064 5.592426 7.110459 25 C 4.975519 7.967007 8.982749 4.463922 6.104118 26 C 5.265028 2.373990 3.622699 2.358606 2.976907 27 C 6.429366 3.622531 2.346875 2.646029 3.597207 28 C 7.599669 4.074948 1.344737 4.030299 4.596801 29 C 7.843208 3.614799 2.351438 4.943923 5.070013 30 C 6.923326 2.342290 3.608101 4.795639 4.648422 31 C 5.599474 1.354710 4.065251 3.684855 3.639213 32 H 8.067378 6.891067 6.626618 4.774149 3.125255 33 H 6.766888 3.347089 4.892629 4.257485 2.133239 34 H 4.128490 4.781980 5.735667 0.974162 3.236160 35 H 2.848616 2.275324 6.230546 3.357351 4.115231 36 H 2.453996 7.228695 10.618545 6.048657 6.864107 37 H 4.432492 8.683447 11.343878 6.556900 7.249742 38 H 6.777550 10.756211 12.651108 7.953416 8.739430 39 H 7.115041 9.725053 9.755978 5.781387 7.442461 40 H 4.914900 7.361415 7.990815 3.628391 5.628295 41 H 6.571831 4.511274 2.587161 2.247418 3.718473 42 H 8.877393 4.500967 2.596301 5.987323 6.031916 43 H 7.362495 2.555053 4.506451 5.765060 5.382028 44 H 4.131475 2.333096 6.145380 3.360442 2.075470 45 H 3.541426 3.867580 6.737417 2.709978 2.045597 46 H 4.208548 4.652382 5.517224 2.615095 5.169172 47 H 3.467373 4.385090 6.609705 3.937980 5.954648 48 H 4.613121 3.475218 4.914548 3.347514 5.237787 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471174 6.430179 0.000000 9 N 9.126764 11.223951 7.624447 0.000000 10 C 1.320036 1.359436 5.757309 9.913829 0.000000 11 C 2.203431 1.321402 5.648871 11.281712 2.088115 12 C 2.437885 3.601975 3.345369 9.962414 3.474719 13 C 3.300941 4.375649 2.955915 9.968053 4.273148 14 C 4.630127 5.868118 2.474453 10.036937 5.726430 15 C 5.748112 6.878318 3.182452 10.375503 6.760803 16 C 4.755469 6.435914 1.302894 8.885151 6.014366 17 C 6.081288 8.070339 2.305126 7.760322 7.399406 18 C 5.278335 7.382795 1.379644 6.862153 6.585163 19 C 8.204290 10.357582 6.482184 1.159830 9.076534 20 C 5.642690 7.870311 2.463300 5.387548 6.872946 21 C 6.527507 8.778931 3.726321 4.831168 7.719845 22 C 7.234934 9.490325 4.871027 3.508621 8.321263 23 C 7.159251 9.374011 5.079592 2.595316 8.150897 24 C 6.359825 8.525903 4.247521 3.509440 7.349120 25 C 5.550492 7.735048 2.868432 4.832192 6.669732 26 C 3.994904 4.276706 4.421009 11.309330 4.591408 27 C 4.335455 4.331871 5.188091 11.483578 4.666972 28 C 5.397674 4.862315 6.539167 12.798223 5.478703 29 C 6.091490 5.321049 7.209307 13.882937 6.156663 30 C 5.855002 5.272356 6.682217 13.748346 6.099358 31 C 4.875165 4.768914 5.351456 12.526776 5.365501 32 H 2.099248 2.151306 6.390875 9.632895 1.080820 33 H 3.231583 2.148649 6.123421 12.218453 3.147721 34 H 3.263708 5.011733 1.927936 8.129978 4.385542 35 H 5.106345 6.101964 3.316576 10.930980 6.141943 36 H 6.952846 8.968166 3.347870 7.718534 8.260111 37 H 6.892803 9.098912 4.065774 5.634792 8.110551 38 H 8.053345 10.292658 5.827901 3.491006 9.109717 39 H 6.621161 8.673772 4.887666 3.492443 7.488126 40 H 5.162850 7.232311 2.525324 5.645775 6.252545 41 H 4.127759 4.409932 4.938447 10.682809 4.473138 42 H 7.027648 6.027985 8.284038 14.885514 6.964579 43 H 6.653969 5.950320 7.440880 14.657870 6.873009 44 H 3.262271 3.969357 4.037276 10.875554 4.124858 45 H 2.521324 4.195793 2.737001 9.113800 3.755183 46 H 5.644381 6.908437 3.002435 9.651976 6.641806 47 H 6.655787 7.875268 3.486555 10.576217 7.731765 48 H 6.075179 6.861276 4.185015 11.331933 6.939244 11 12 13 14 15 11 C 0.000000 12 C 2.522852 0.000000 13 C 3.345493 1.553562 0.000000 14 C 4.760696 2.549360 1.563861 0.000000 15 C 5.838859 3.921330 2.560188 1.535515 0.000000 16 C 5.442718 2.967947 2.521253 1.506472 2.487528 17 C 7.220394 4.774767 4.810381 3.917160 4.684090 18 C 6.667213 4.355074 4.256487 3.668980 4.359840 19 C 10.327698 8.891843 8.889481 8.909652 9.277405 20 C 7.370640 5.318480 5.261492 4.931502 5.495286 21 C 8.339376 6.338416 6.492185 6.137649 6.787272 22 C 9.209875 7.410014 7.554274 7.334133 7.902699 23 C 9.212965 7.603457 7.588088 7.528292 7.942769 24 C 8.345604 6.779612 6.570038 6.589317 6.879432 25 C 7.381670 5.594360 5.322421 5.229913 5.568337 26 C 3.218281 2.512391 1.526225 2.538112 3.003641 27 C 3.604381 3.567604 2.533107 3.629304 3.682456 28 C 4.236514 4.702394 3.806435 4.779060 4.685284 29 C 4.540041 5.064225 4.350973 5.133843 5.126531 30 C 4.234085 4.383370 3.849074 4.427663 4.659266 31 C 3.577123 3.107916 2.563013 3.125100 3.625362 32 H 3.131730 4.461313 5.201048 6.635870 7.615286 33 H 1.080486 2.855228 3.537842 4.813261 5.837727 34 H 4.371220 2.654346 1.924543 2.489178 3.077137 35 H 4.873954 2.750358 2.166522 1.092135 2.154570 36 H 8.144454 5.732784 5.869399 4.953834 5.684006 37 H 8.577848 6.487680 6.781341 6.303555 7.067234 38 H 10.037668 8.262368 8.510686 8.263572 8.883159 39 H 8.598866 7.242853 6.914774 7.064607 7.216556 40 H 6.848949 5.128722 4.619378 4.608384 4.789638 41 H 3.910088 3.807501 2.725277 3.871227 3.833272 42 H 5.363558 6.108789 5.433825 6.185528 6.094460 43 H 4.889621 5.066457 4.698351 5.102210 5.372329 44 H 2.734633 1.090389 2.190269 2.808401 4.227230 45 H 3.309219 1.090323 2.180554 2.761555 4.198301 46 H 6.021919 4.220107 2.781403 2.169403 1.092024 47 H 6.795440 4.715561 3.510929 2.171644 1.092362 48 H 5.800514 4.242473 2.824783 2.173969 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431376 0.000000 18 C 2.226573 1.365984 0.000000 19 C 7.735004 6.613784 5.702327 0.000000 20 C 3.596562 2.537544 1.474691 4.227718 0.000000 21 C 4.716977 3.034854 2.503563 3.719624 1.400220 22 C 5.972942 4.411697 3.775483 2.453554 2.420873 23 C 6.316487 5.202812 4.266848 1.435486 2.792232 24 C 5.538411 4.939341 3.764793 2.453905 2.420981 25 C 4.155776 3.756631 2.486841 3.720249 1.399833 26 C 3.866663 6.243212 5.748919 10.259907 6.750121 27 C 4.882355 7.241267 6.555655 10.499959 7.365022 28 C 6.138046 8.535088 7.909687 11.835936 8.746565 29 C 6.585752 8.991398 8.551723 12.881135 9.539912 30 C 5.874119 8.213880 7.955467 12.695054 9.080251 31 C 4.527676 6.848038 6.598272 11.452108 7.747544 32 H 6.810135 8.018004 7.115397 8.890854 7.194425 33 H 5.698026 7.609749 7.193180 11.233299 8.048846 34 H 2.454421 4.196856 3.177079 7.072843 3.773578 35 H 2.120049 4.267175 4.329097 9.790278 5.699101 36 H 3.489791 1.079769 2.208709 6.611398 2.940015 37 H 4.822953 2.753650 2.729213 4.584769 2.161091 38 H 6.859629 5.077288 4.648695 2.675197 3.403706 39 H 6.179866 5.875708 4.633404 2.675779 3.403969 40 H 3.778435 4.022966 2.686437 4.593771 2.150878 41 H 4.904351 7.144083 6.284400 9.742280 6.906729 42 H 7.650969 10.059219 9.629587 13.899861 10.611843 43 H 6.517626 8.772732 8.654800 13.586589 9.854648 44 H 3.356871 5.096210 4.951653 9.788397 6.059780 45 H 2.578895 3.930336 3.508591 8.030247 4.423071 46 H 2.771844 4.806170 4.202776 8.590944 5.103241 47 H 2.697481 4.501101 4.416706 9.468351 5.611616 48 H 3.440350 5.716530 5.412672 10.250096 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407644 1.399659 0.000000 24 C 2.789124 2.426581 1.399115 0.000000 25 C 2.414316 2.789100 2.407619 1.386131 0.000000 26 C 8.006370 9.043073 8.998962 7.905664 6.703347 27 C 8.679813 9.582258 9.339065 8.133290 7.057927 28 C 10.063011 10.965592 10.699670 9.473783 8.422799 29 C 10.818861 11.821125 11.682105 10.511709 9.379238 30 C 10.294000 11.396774 11.420321 10.344026 9.121975 31 C 8.937428 10.064607 10.148274 9.122572 7.868147 32 H 7.952253 8.385515 8.109805 7.361193 6.873271 33 H 9.046364 10.004327 10.066044 9.180772 8.133578 34 H 5.092840 5.979317 5.819178 4.709985 3.527824 35 H 6.793397 8.061512 8.385854 7.534762 6.162476 36 H 2.942638 4.261969 5.272396 5.281403 4.281228 37 H 1.084408 2.133418 3.385702 3.873294 3.401898 38 H 2.146916 1.083869 2.157465 3.408327 3.872943 39 H 3.873099 3.408440 2.156916 1.083983 2.147673 40 H 3.395597 3.872651 3.390807 2.142497 1.083568 41 H 8.240217 9.027739 8.652602 7.394084 6.420553 42 H 11.896883 12.888012 12.721010 11.530983 10.420423 43 H 11.021365 12.176310 12.283238 11.253309 9.998527 44 H 6.997176 8.149499 8.469842 7.717756 6.493565 45 H 5.341490 6.429077 6.724756 6.024236 4.851316 46 H 6.461975 7.449097 7.319498 6.159776 4.928311 47 H 6.816952 7.974456 8.117334 7.144796 5.828476 48 H 7.844312 8.946467 8.938404 7.824998 6.542893 26 27 28 29 30 26 C 0.000000 27 C 1.393739 0.000000 28 C 2.405807 1.385320 0.000000 29 C 2.825152 2.428875 1.384969 0.000000 30 C 2.442998 2.785979 2.380800 1.390394 0.000000 31 C 1.394870 2.378965 2.720552 2.394036 1.384302 32 H 5.561889 5.495476 6.274047 7.041867 7.094873 33 H 3.048155 3.539650 3.914494 3.897714 3.446141 34 H 3.196822 3.609055 4.993423 5.876950 5.635010 35 H 2.758287 4.039998 4.998550 5.055516 4.099296 36 H 7.296834 8.316439 9.605215 10.031131 9.209119 37 H 8.304870 9.118995 10.487779 11.129223 10.480041 38 H 10.014401 10.598387 11.982586 12.807975 12.337905 39 H 8.132844 8.176069 9.463567 10.594325 10.568245 40 H 5.898864 6.138664 7.481838 8.487211 8.320977 41 H 2.145992 1.081633 2.146024 3.402902 3.867506 42 H 3.908131 3.404810 2.147627 1.083162 2.162269 43 H 3.410095 3.868877 3.377353 2.162249 1.083392 44 H 2.752020 3.992053 4.927491 4.986666 4.058159 45 H 3.461361 4.469270 5.690150 6.121519 5.430747 46 H 3.332327 3.678412 4.770870 5.476405 5.248577 47 H 4.010361 4.743141 5.667051 5.990386 5.426034 48 H 2.668882 3.205945 3.956952 4.271373 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402636 0.000000 33 H 2.984544 4.162567 0.000000 34 H 4.434879 5.021324 4.936338 0.000000 35 H 2.823656 7.125721 4.719593 3.491866 0.000000 36 H 7.845643 8.831755 8.538843 5.237023 5.212252 37 H 9.101352 8.410066 9.218546 5.623335 6.806238 38 H 10.991123 9.131831 10.836335 7.000040 8.928341 39 H 9.423210 7.409153 9.460404 4.996408 8.072314 40 H 7.125125 6.520682 7.560816 2.753120 5.623817 41 H 3.366995 5.156416 4.121589 3.169301 4.522532 42 H 3.386798 7.800710 4.659739 6.930339 6.062841 43 H 2.135579 7.887605 3.963390 6.556598 4.571969 44 H 2.820986 5.160788 2.697739 3.633225 2.563407 45 H 4.113616 4.604280 3.797355 2.539325 3.069987 46 H 4.259068 7.388528 6.178298 2.648962 3.061377 47 H 4.433085 8.585738 6.758485 3.890496 2.512790 48 H 3.077189 7.833922 5.640318 3.743905 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336654 0.000000 38 H 4.727002 2.457500 0.000000 39 H 6.291794 4.957235 4.303257 0.000000 40 H 4.747390 4.297997 4.956503 2.472229 0.000000 41 H 8.219817 8.790914 10.066176 7.334361 5.456578 42 H 11.095064 12.212298 13.879361 11.572854 9.508706 43 H 9.718898 11.123686 13.085660 11.529945 9.239081 44 H 5.986341 7.000541 8.945770 8.242386 6.075801 45 H 4.835890 5.447049 7.241151 6.598828 4.560813 46 H 5.817053 6.899490 8.476093 6.381041 4.040914 47 H 5.393079 7.007451 8.908359 7.555835 5.157646 48 H 6.714340 8.125990 9.937010 8.086111 5.700456 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950488 2.518620 0.000000 44 H 4.474811 5.983588 4.538011 0.000000 45 H 4.538627 7.176672 6.087182 1.772028 0.000000 46 H 3.518008 6.436357 6.083052 4.762041 4.410766 47 H 4.911979 6.909926 6.006529 4.907652 4.852684 48 H 3.563900 5.172675 4.574424 4.424419 4.756003 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774578 1.771203 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319461 0.0729762 0.0655434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4811973296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4387419312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000049 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3522 3343. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1365 734. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 0.000005902 -0.000002144 2 9 -0.000000964 0.000002459 0.000003329 3 9 -0.000003578 -0.000000896 -0.000000475 4 8 0.000003873 0.000003105 -0.000006723 5 7 0.000005979 0.000002158 0.000006664 6 7 0.000006519 -0.000003801 0.000004946 7 7 -0.000008622 -0.000004750 -0.000001631 8 7 -0.000001436 0.000003311 -0.000005106 9 7 0.000001917 -0.000003558 -0.000003160 10 6 0.000009746 -0.000006532 0.000002775 11 6 -0.000004673 0.000005657 -0.000013915 12 6 0.000002065 0.000004174 -0.000008056 13 6 -0.000001592 0.000000615 0.000003065 14 6 0.000003972 -0.000001931 -0.000002607 15 6 -0.000000545 -0.000002472 0.000000337 16 6 -0.000006069 -0.000002484 0.000004363 17 6 -0.000000200 0.000000513 0.000002723 18 6 0.000007439 0.000003785 -0.000005904 19 6 -0.000006095 -0.000000745 -0.000003617 20 6 0.000004133 -0.000003574 0.000000642 21 6 0.000000320 0.000000238 0.000000394 22 6 0.000002723 -0.000000416 -0.000000002 23 6 0.000006160 -0.000003775 -0.000000258 24 6 -0.000003036 0.000001083 0.000003066 25 6 -0.000003075 -0.000002368 0.000000662 26 6 -0.000002132 -0.000002417 0.000000344 27 6 -0.000000121 0.000001608 0.000003842 28 6 -0.000001808 0.000003334 -0.000004400 29 6 0.000000227 -0.000001222 0.000002549 30 6 0.000001305 0.000001688 0.000003211 31 6 -0.000001585 0.000001997 -0.000003446 32 1 0.000000581 -0.000001582 0.000000789 33 1 0.000004583 0.000001136 0.000002483 34 1 0.000000052 -0.000004053 0.000009074 35 1 -0.000000996 0.000001736 0.000002999 36 1 -0.000000191 -0.000000840 0.000003111 37 1 -0.000002362 0.000000940 -0.000001400 38 1 0.000000062 -0.000002175 -0.000002563 39 1 -0.000002657 -0.000002232 -0.000001796 40 1 -0.000002199 -0.000000346 -0.000000952 41 1 -0.000001484 -0.000001195 0.000000795 42 1 -0.000000068 -0.000000130 0.000000989 43 1 -0.000000376 0.000001622 0.000001838 44 1 0.000001133 0.000002601 0.000000440 45 1 0.000001103 -0.000003560 0.000000562 46 1 -0.000004537 0.000002529 -0.000001542 47 1 -0.000002789 0.000002089 0.000001647 48 1 -0.000000619 0.000002774 0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013915 RMS 0.000003472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009809 RMS 0.000002275 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 DE= 3.13D-09 DEPred=-7.92D-11 R=-3.96D+01 Trust test=-3.96D+01 RLast= 4.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00165 0.00346 0.00364 0.00517 Eigenvalues --- 0.00675 0.00764 0.00928 0.01076 0.01394 Eigenvalues --- 0.01479 0.01642 0.01769 0.01795 0.01883 Eigenvalues --- 0.01928 0.02034 0.02104 0.02132 0.02154 Eigenvalues --- 0.02189 0.02216 0.02223 0.02229 0.02339 Eigenvalues --- 0.02359 0.02411 0.02447 0.02576 0.02636 Eigenvalues --- 0.02892 0.03242 0.03692 0.04215 0.04518 Eigenvalues --- 0.04696 0.04891 0.05276 0.05445 0.05552 Eigenvalues --- 0.05607 0.05825 0.06106 0.06650 0.07044 Eigenvalues --- 0.07563 0.08137 0.08389 0.08769 0.11553 Eigenvalues --- 0.12110 0.12511 0.13241 0.13853 0.14337 Eigenvalues --- 0.15016 0.15276 0.15449 0.15525 0.15718 Eigenvalues --- 0.15785 0.15914 0.15996 0.16079 0.17046 Eigenvalues --- 0.17691 0.18509 0.18950 0.19835 0.20197 Eigenvalues --- 0.21036 0.21074 0.21583 0.21709 0.22124 Eigenvalues --- 0.22442 0.22860 0.23304 0.23638 0.23962 Eigenvalues --- 0.24983 0.25161 0.25942 0.26980 0.27231 Eigenvalues --- 0.28417 0.28912 0.29498 0.30440 0.31157 Eigenvalues --- 0.31561 0.32464 0.32746 0.33425 0.33945 Eigenvalues --- 0.34217 0.34552 0.34619 0.34955 0.35120 Eigenvalues --- 0.35269 0.35464 0.35498 0.35529 0.35597 Eigenvalues --- 0.35737 0.35964 0.36055 0.36559 0.36592 Eigenvalues --- 0.37130 0.38172 0.38616 0.39214 0.40244 Eigenvalues --- 0.41486 0.42835 0.42937 0.44062 0.44563 Eigenvalues --- 0.45283 0.45675 0.46506 0.47029 0.47182 Eigenvalues --- 0.47714 0.47992 0.48710 0.49362 0.50956 Eigenvalues --- 0.51688 0.52765 0.53207 0.53603 0.58732 Eigenvalues --- 0.62328 0.65752 1.26176 Eigenvalue 1 is 5.44D-09 Eigenvector: D64 D68 D66 D63 D67 1 0.21176 0.20660 0.20519 0.19684 0.19168 D65 D6 D7 D5 D61 1 0.19026 -0.18147 -0.18104 -0.17901 0.17415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 141 140 139 138 137 RFO step: Lambda=-2.43829603D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00902 0.37984 0.02572 0.38019 0.20524 Iteration 1 RMS(Cart)= 0.00005876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27561 0.00000 -0.00001 0.00000 -0.00001 3.27560 R2 3.24667 0.00000 0.00001 0.00000 0.00001 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00001 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00001 0.00000 0.00001 2.65380 R6 1.84090 0.00001 0.00002 0.00000 0.00002 1.84092 R7 2.55553 0.00001 0.00001 0.00000 0.00001 2.55554 R8 2.54028 0.00000 0.00001 0.00000 0.00001 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56896 0.00001 0.00001 0.00000 0.00001 2.56898 R12 2.49709 0.00000 -0.00001 0.00000 -0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60715 0.00000 -0.00001 0.00000 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06041 0.00000 0.00001 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88415 -0.00001 -0.00001 0.00000 -0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84682 -0.00001 -0.00001 0.00000 -0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06363 0.00000 -0.00001 0.00000 -0.00001 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00001 0.00000 0.00001 2.58134 R30 2.04047 0.00000 0.00001 0.00000 0.00001 2.04048 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71268 -0.00001 -0.00002 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64530 -0.00001 -0.00002 0.00000 -0.00001 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04923 0.00000 0.00001 0.00000 0.00001 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04822 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 -0.00001 0.00000 -0.00001 2.64394 R40 2.61941 0.00000 0.00000 0.00000 -0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 -0.00001 0.00000 -0.00001 2.63378 R44 2.63592 0.00000 0.00001 0.00000 0.00000 2.63592 R45 2.61787 0.00000 0.00001 0.00000 0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 -0.00001 0.00000 -0.00001 2.61720 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 2.61595 0.00000 -0.00001 0.00000 -0.00001 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 -0.00001 0.00000 -0.00001 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91278 0.00001 0.00001 0.00000 0.00002 1.91280 A4 2.11266 0.00000 0.00002 0.00000 0.00002 2.11268 A5 2.25586 -0.00001 -0.00004 0.00000 -0.00004 2.25582 A6 1.78829 0.00000 -0.00001 0.00000 0.00000 1.78829 A7 1.78567 0.00001 0.00002 0.00000 0.00002 1.78569 A8 1.95775 0.00000 -0.00001 0.00000 -0.00001 1.95774 A9 2.00904 0.00000 -0.00001 0.00000 -0.00001 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15139 0.00000 0.00001 0.00000 0.00001 2.15140 A12 1.92897 -0.00001 -0.00002 0.00000 -0.00002 1.92895 A13 2.14433 0.00001 0.00003 0.00000 0.00002 2.14436 A14 2.20985 0.00000 -0.00001 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00001 0.00000 0.00001 1.95451 A16 1.90091 0.00000 -0.00001 0.00000 0.00000 1.90091 A17 1.86003 0.00000 0.00001 -0.00001 0.00001 1.86003 A18 1.93120 0.00000 0.00002 0.00000 0.00002 1.93122 A19 1.91791 0.00000 -0.00004 0.00000 -0.00004 1.91787 A20 1.89717 0.00000 0.00001 0.00000 0.00001 1.89718 A21 1.91368 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3.13180 D122 0.00072 0.00000 0.00003 0.00000 0.00002 0.00074 D123 -0.00871 0.00000 -0.00001 -0.00001 -0.00002 -0.00873 D124 -3.13978 0.00000 0.00001 -0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.258623D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992854 7.927287 6.676631 2 9 0 -2.008224 10.811939 2.835783 3 9 0 2.410654 9.471197 -0.001267 4 8 0 1.072985 8.393594 4.469794 5 7 0 1.117551 11.168685 5.085039 6 7 0 2.150449 10.905478 5.917291 7 7 0 2.702048 12.547953 4.464165 8 7 0 -0.511179 7.358227 6.486014 9 7 0 3.789571 4.282653 11.979334 10 6 0 3.071505 11.757115 5.506357 11 6 0 1.466652 12.143188 4.227411 12 6 0 -0.104995 10.395922 5.144842 13 6 0 -0.064643 9.168955 4.192749 14 6 0 -1.365113 8.318997 4.371659 15 6 0 -1.373228 7.103713 3.433138 16 6 0 -1.499117 7.858980 5.799898 17 6 0 -2.209175 7.235647 8.040171 18 6 0 -0.890790 7.007305 7.765137 19 6 0 2.997870 4.745038 11.268971 20 6 0 0.109874 6.429490 8.681388 21 6 0 -0.108309 6.399051 10.064169 22 6 0 0.832869 5.844349 10.916448 23 6 0 2.017649 5.316953 10.389949 24 6 0 2.251517 5.349740 9.010912 25 6 0 1.300901 5.903263 8.167530 26 6 0 0.061714 9.652643 2.750729 27 6 0 1.187203 9.326288 1.996233 28 6 0 1.312099 9.800857 0.700739 29 6 0 0.351362 10.601313 0.105440 30 6 0 -0.777140 10.933095 0.846791 31 6 0 -0.900393 10.457858 2.141101 32 1 0 4.041852 11.814121 5.978953 33 1 0 0.798838 12.522221 3.467281 34 1 0 0.906323 7.948055 5.319929 35 1 0 -2.219937 8.956324 4.135332 36 1 0 -2.757655 7.021981 8.945393 37 1 0 -1.011546 6.826227 10.485632 38 1 0 0.658274 5.826235 11.986007 39 1 0 3.170385 4.941381 8.606017 40 1 0 1.475852 5.925032 7.098400 41 1 0 1.960880 8.706620 2.429091 42 1 0 0.483663 10.955143 -0.909715 43 1 0 -1.560778 11.556228 0.432842 44 1 0 -0.945952 11.045308 4.899812 45 1 0 -0.211059 10.061068 6.177040 46 1 0 -0.493643 6.482388 3.614214 47 1 0 -2.269476 6.501824 3.599639 48 1 0 -1.364698 7.426077 2.389547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903348 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649583 4.244082 4.789674 0.000000 5 N 5.471312 3.867413 5.515804 2.842823 0.000000 6 N 5.991643 5.176775 6.095424 3.092853 1.352331 7 N 7.660122 5.277503 5.430601 4.462350 2.190547 8 N 2.553208 5.243421 7.422033 2.765268 4.374366 9 N 9.348974 12.643201 13.128489 8.981807 10.103882 10 C 7.267295 5.816268 5.999673 4.047446 2.083674 11 C 6.607548 3.972860 5.090422 3.777986 1.344267 12 C 4.096372 3.021110 5.802245 2.419223 1.447535 13 C 4.035570 2.884140 4.879367 1.404328 2.488510 14 C 2.848837 2.997877 5.891219 2.441212 3.846199 15 C 3.717756 3.809330 5.631863 2.953372 5.045468 16 C 1.733371 4.214871 7.179072 2.944605 4.279266 17 C 1.718070 6.317904 9.539667 4.986082 5.938746 18 C 2.539663 6.326329 8.791322 4.078909 5.341670 19 C 8.191769 11.531996 12.235182 7.952733 9.112621 20 C 3.986147 7.606793 9.483358 4.745821 6.033996 21 C 4.704415 8.679449 10.821103 6.055634 7.003134 22 C 6.078720 9.901813 11.612060 6.936545 7.901577 23 C 6.760748 10.171920 11.197749 6.738423 7.949529 24 C 6.292539 9.279722 9.911161 5.592472 7.110448 25 C 4.975519 7.966990 8.982814 4.463961 6.104100 26 C 5.264974 2.373993 3.622696 2.358614 2.976941 27 C 6.429324 3.622535 2.346878 2.646029 3.597221 28 C 7.599616 4.074953 1.344735 4.030303 4.596834 29 C 7.843134 3.614801 2.351432 4.943920 5.070045 30 C 6.923244 2.342293 3.608099 4.795642 4.648452 31 C 5.599394 1.354713 4.065252 3.684863 3.639250 32 H 8.067300 6.891103 6.626699 4.774069 3.125253 33 H 6.766851 3.347156 4.892599 4.257435 2.133255 34 H 4.128516 4.781987 5.735688 0.974173 3.236086 35 H 2.848599 2.275293 6.230483 3.357360 4.115253 36 H 2.454013 7.228607 10.618512 6.048646 6.864015 37 H 4.432427 8.683287 11.343826 6.556846 7.249580 38 H 6.777509 10.756117 12.651139 7.953412 8.739340 39 H 7.115032 9.725073 9.756115 5.781453 7.442495 40 H 4.914901 7.361423 7.990896 3.628452 5.628312 41 H 6.571791 4.511270 2.587183 2.247401 3.718471 42 H 8.877315 4.500974 2.596280 5.987316 6.031956 43 H 7.362401 2.555054 4.506448 5.765062 5.382060 44 H 4.131459 2.333045 6.145340 3.360448 2.075469 45 H 3.541327 3.867507 6.737418 2.709968 2.045601 46 H 4.208585 4.652411 5.517212 2.615158 5.169202 47 H 3.467434 4.385068 6.609639 3.938022 5.954658 48 H 4.613154 3.475244 4.914447 3.347509 5.237781 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471097 6.430082 0.000000 9 N 9.126714 11.223887 7.624446 0.000000 10 C 1.320036 1.359443 5.757219 9.913760 0.000000 11 C 2.203451 1.321397 5.648801 11.281678 2.088135 12 C 2.437899 3.601951 3.345343 9.962428 3.474722 13 C 3.300938 4.375600 2.955875 9.968040 4.273121 14 C 4.630123 5.868085 2.474425 10.036909 5.726410 15 C 5.748107 6.878272 3.182446 10.375468 6.760771 16 C 4.755446 6.435871 1.302892 8.885142 6.014333 17 C 6.081168 8.070225 2.305129 7.760291 7.399288 18 C 5.278203 7.382660 1.379640 6.862139 6.585026 19 C 8.204245 10.357527 6.482196 1.159830 9.076473 20 C 5.642576 7.870192 2.463316 5.387534 6.872821 21 C 6.527364 8.778790 3.726328 4.831197 7.719697 22 C 7.234820 9.490210 4.871040 3.508662 8.321140 23 C 7.159184 9.373935 5.079614 2.595309 8.150814 24 C 6.359790 8.525852 4.247543 3.509389 7.349064 25 C 5.550447 7.734986 2.868458 4.832153 6.669667 26 C 3.994938 4.276686 4.420963 11.309327 4.591419 27 C 4.335479 4.331809 5.188054 11.483592 4.666957 28 C 5.397724 4.862291 6.539128 12.798248 5.478724 29 C 6.091538 5.321054 7.209252 13.882943 6.156701 30 C 5.855042 5.272373 6.682160 13.748336 6.099396 31 C 4.875204 4.768931 5.351399 12.526761 5.365538 32 H 2.099247 2.151317 6.390790 9.632820 1.080819 33 H 3.231603 2.148639 6.123376 12.218429 3.147735 34 H 3.263594 5.011589 1.927942 8.129942 4.385397 35 H 5.106355 6.101956 3.316545 10.930954 6.141946 36 H 6.952729 8.968061 3.347873 7.718476 8.259998 37 H 6.892623 9.098736 4.065752 5.634859 8.110373 38 H 8.053236 10.292550 5.827910 3.491090 9.109603 39 H 6.621176 8.673765 4.887686 3.492360 7.488117 40 H 5.162842 7.232276 2.525343 5.645726 6.252511 41 H 4.127766 4.409841 4.938408 10.682824 4.473095 42 H 7.027706 6.028007 8.283980 14.885521 6.964630 43 H 6.654011 5.950359 7.440817 14.657851 6.873060 44 H 3.262287 3.969336 4.037281 10.875584 4.124867 45 H 2.521353 4.195799 2.736948 9.113821 3.755212 46 H 5.644388 6.908396 3.002438 9.651941 6.641779 47 H 6.655781 7.875223 3.486574 10.576203 7.731736 48 H 6.075152 6.861201 4.184990 11.331885 6.939185 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345464 1.553562 0.000000 14 C 4.760686 2.549377 1.563860 0.000000 15 C 5.838843 3.921349 2.560200 1.535514 0.000000 16 C 5.442696 2.967953 2.521245 1.506466 2.487536 17 C 7.220305 4.774709 4.810338 3.917151 4.684119 18 C 6.667108 4.355014 4.256431 3.668952 4.359846 19 C 10.327672 8.891862 8.889485 8.909642 9.277399 20 C 7.370557 5.318450 5.261464 4.931489 5.495298 21 C 8.339266 6.338357 6.492138 6.137623 6.787279 22 C 9.209792 7.409982 7.554248 7.334116 7.902708 23 C 9.212923 7.603465 7.588092 7.528290 7.942782 24 C 8.345587 6.779646 6.570061 6.589322 6.879445 25 C 7.381644 5.594387 5.322437 5.229917 5.568350 26 C 3.218269 2.512376 1.526219 2.538082 3.003628 27 C 3.604327 3.567580 2.533092 3.629270 3.682436 28 C 4.236487 4.702372 3.806423 4.779019 4.685249 29 C 4.540033 5.064190 4.350955 5.133798 5.126498 30 C 4.234091 4.383329 3.849062 4.427631 4.659257 31 C 3.577140 3.107886 2.563008 3.125073 3.625358 32 H 3.131747 4.461319 5.201032 6.635854 7.615261 33 H 1.080481 2.855219 3.537838 4.813281 5.837745 34 H 4.371122 2.654331 1.924554 2.489223 3.077214 35 H 4.873964 2.750370 2.166518 1.092136 2.154567 36 H 8.144378 5.732737 5.869364 4.953833 5.684037 37 H 8.577696 6.487573 6.781252 6.303494 7.067213 38 H 10.037588 8.262333 8.510655 8.263549 8.883159 39 H 8.598891 7.242918 6.914819 7.064617 7.216563 40 H 6.848950 5.128773 4.619412 4.608391 4.789644 41 H 3.910015 3.807477 2.725251 3.871182 3.833235 42 H 5.363561 6.108756 5.433806 6.185479 6.094417 43 H 4.889644 5.066415 4.698339 5.102179 5.372321 44 H 2.734615 1.090391 2.190284 2.808454 4.227277 45 H 3.309228 1.090326 2.180530 2.761530 4.198283 46 H 6.021912 4.220144 2.781436 2.169405 1.092018 47 H 6.795421 4.715573 3.510934 2.171637 1.092362 48 H 5.800468 4.242462 2.824767 2.173954 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613743 5.702313 0.000000 20 C 3.596565 2.537525 1.474691 4.227705 0.000000 21 C 4.716964 3.034814 2.503557 3.719631 1.400219 22 C 5.972937 4.411655 3.775477 2.453566 2.420868 23 C 6.316495 5.202776 4.266842 1.435479 2.792226 24 C 5.538425 4.939307 3.764780 2.453882 2.420967 25 C 4.155792 3.756607 2.486833 3.720232 1.399826 26 C 3.866634 6.243157 5.748858 10.259925 6.750094 27 C 4.882333 7.241226 6.555608 10.500002 7.365011 28 C 6.138016 8.535042 7.909638 11.835990 8.746555 29 C 6.585706 8.991330 8.551655 12.881164 9.539880 30 C 5.874071 8.213804 7.955392 12.695062 9.080208 31 C 4.527631 6.847963 6.598197 11.452108 7.747500 32 H 6.810105 8.017879 7.115258 8.890789 7.194294 33 H 5.698027 7.609687 7.193101 11.233285 8.048786 34 H 2.454474 4.196852 3.177053 7.072834 3.773563 35 H 2.120030 4.267155 4.329064 9.790263 5.699082 36 H 3.489788 1.079773 2.208711 6.611320 2.939977 37 H 4.822904 2.753583 2.729188 4.584799 2.161083 38 H 6.859615 5.077235 4.648684 2.675226 3.403698 39 H 6.179881 5.875670 4.633385 2.675750 3.403950 40 H 3.778452 4.022943 2.686419 4.593756 2.150867 41 H 4.904326 7.144043 6.284352 9.742329 6.906719 42 H 7.650919 10.059150 9.629518 13.899894 10.611811 43 H 6.517572 8.772645 8.654718 13.586585 9.854595 44 H 3.356909 5.096186 4.951627 9.788428 6.059775 45 H 2.578860 3.930233 3.508498 8.030265 4.423021 46 H 2.771859 4.806198 4.202788 8.590946 5.103262 47 H 2.697493 4.501162 4.416748 9.468363 5.611659 48 H 3.440345 5.716552 5.412664 10.250080 6.538717 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789119 2.426575 1.399111 0.000000 25 C 2.414316 2.789099 2.407620 1.386128 0.000000 26 C 8.006322 9.043050 8.998977 7.905701 6.703370 27 C 8.679785 9.582259 9.339105 8.133352 7.057969 28 C 10.062985 10.965597 10.699719 9.473855 8.422846 29 C 10.818808 11.821102 11.682128 10.511757 9.379264 30 C 10.293928 11.396730 11.420322 10.344056 9.121989 31 C 8.937356 10.064561 10.148269 9.122594 7.868156 32 H 7.952095 8.385380 8.109715 7.361134 6.873203 33 H 9.046273 10.004260 10.066018 9.180774 8.133573 34 H 5.092809 5.979297 5.819179 4.710004 3.527845 35 H 6.793359 8.061485 8.385844 7.534761 6.162475 36 H 2.942573 4.261893 5.272322 5.281333 4.281177 37 H 1.084411 2.133437 3.385718 3.873292 3.401893 38 H 2.146911 1.083867 2.157467 3.408321 3.872940 39 H 3.873092 3.408434 2.156912 1.083981 2.147663 40 H 3.395593 3.872651 3.390811 2.142503 1.083569 41 H 8.240197 9.027748 8.652649 7.394152 6.420597 42 H 11.896829 12.887990 12.721034 11.531032 10.420449 43 H 11.021280 12.176251 12.283227 11.253327 9.998531 44 H 6.997138 8.149484 8.469864 7.717801 6.493609 45 H 5.341414 6.429035 6.724758 6.024261 4.851331 46 H 6.461992 7.449117 7.319522 6.159800 4.928332 47 H 6.816991 7.974491 8.117369 7.144827 5.828508 48 H 7.844305 8.946463 8.938406 7.825002 6.542895 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384965 0.000000 30 C 2.442992 2.785981 2.380801 1.390395 0.000000 31 C 1.394871 2.378969 2.720554 2.394031 1.384297 32 H 5.561917 5.495489 6.274100 7.041930 7.094927 33 H 3.048160 3.539605 3.914463 3.897705 3.446158 34 H 3.196839 3.609069 4.993441 5.876960 5.635023 35 H 2.758246 4.039953 4.998494 5.055453 4.099243 36 H 7.296786 8.316403 9.605174 10.031070 9.209050 37 H 8.304773 9.118920 10.487702 11.129115 10.479913 38 H 10.014372 10.598382 11.982586 12.807944 12.337851 39 H 8.132910 8.176164 9.463676 10.594411 10.568310 40 H 5.898908 6.138726 7.481904 8.487259 8.321014 41 H 2.145983 1.081634 2.146036 3.402906 3.867508 42 H 3.908119 3.404802 2.147614 1.083162 2.162273 43 H 3.410090 3.868879 3.377354 2.162252 1.083391 44 H 2.751993 3.992011 4.927440 4.986598 4.058087 45 H 3.461333 4.469249 5.690131 6.121479 5.430694 46 H 3.332349 3.678434 4.770878 5.476411 5.248600 47 H 4.010332 4.743115 5.667003 5.990328 5.425993 48 H 2.668839 3.205884 3.956879 4.271315 3.876145 31 32 33 34 35 31 C 0.000000 32 H 6.402683 0.000000 33 H 2.984583 4.162576 0.000000 34 H 4.434894 5.021188 4.936280 0.000000 35 H 2.823608 7.125725 4.719632 3.491902 0.000000 36 H 7.845576 8.831629 8.538793 5.237015 5.212246 37 H 9.101226 8.409880 9.218411 5.623274 6.806162 38 H 10.991067 9.131707 10.836266 7.000016 8.928306 39 H 9.423264 7.409148 9.460443 4.996442 8.072321 40 H 7.125157 6.520650 7.560838 2.753169 5.623821 41 H 3.366995 5.156407 4.121529 3.169300 4.522482 42 H 3.386795 7.800789 4.659739 6.930346 6.062774 43 H 2.135573 7.887669 3.963427 6.556609 4.571917 44 H 2.820933 5.160795 2.697722 3.633236 2.563460 45 H 4.113567 4.604311 3.797362 2.539292 3.069955 46 H 4.259093 7.388510 6.178324 2.649065 3.061375 47 H 4.433050 8.585715 6.758495 3.890589 2.512765 48 H 3.077174 7.833872 5.640309 3.743946 2.474036 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726914 2.457520 0.000000 39 H 6.291719 4.957232 4.303254 0.000000 40 H 4.747343 4.297982 4.956500 2.472230 0.000000 41 H 8.219780 8.790851 10.066183 7.334463 5.456641 42 H 11.095002 12.212188 13.879331 11.572941 9.508752 43 H 9.718819 11.123541 13.085588 11.530000 9.239110 44 H 5.986331 7.000453 8.945749 8.242458 6.075866 45 H 4.835802 5.446921 7.241108 6.598885 4.560851 46 H 5.817076 6.899481 8.476105 6.381057 4.040928 47 H 5.393141 7.007463 8.908384 7.555852 5.157665 48 H 6.714368 8.125955 9.936999 8.086111 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950490 2.518631 0.000000 44 H 4.474774 5.983522 4.537937 0.000000 45 H 4.538609 7.176636 6.087122 1.772035 0.000000 46 H 3.518012 6.436350 6.083072 4.762099 4.410769 47 H 4.911947 6.909855 6.006484 4.907690 4.852659 48 H 3.563821 5.172608 4.574417 4.424434 4.755961 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729765 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4887745678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4463189534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000058 0.000012 -0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3674 3574. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000482 0.000001947 0.000001208 2 9 0.000000287 0.000001982 0.000001112 3 9 -0.000001724 -0.000000437 -0.000000471 4 8 -0.000000079 -0.000000535 -0.000000271 5 7 0.000000954 -0.000000364 -0.000000400 6 7 0.000001933 -0.000001749 0.000000227 7 7 0.000002270 -0.000001562 -0.000000528 8 7 -0.000000081 0.000000003 0.000000058 9 7 0.000000277 -0.000003316 -0.000001586 10 6 0.000001305 -0.000001054 -0.000001397 11 6 0.000002397 -0.000000113 0.000000627 12 6 0.000000901 -0.000000175 0.000000681 13 6 -0.000001070 0.000001434 0.000000773 14 6 -0.000000994 0.000001444 0.000000371 15 6 -0.000002387 0.000001589 0.000000695 16 6 0.000000442 0.000000742 0.000000826 17 6 0.000000196 0.000001508 0.000000933 18 6 -0.000000117 0.000000475 0.000000012 19 6 -0.000000801 -0.000001952 -0.000001865 20 6 0.000000218 -0.000000271 -0.000001158 21 6 0.000000411 -0.000000482 -0.000000320 22 6 0.000000294 -0.000001127 -0.000000180 23 6 0.000000256 -0.000002255 -0.000000943 24 6 -0.000000556 -0.000001743 -0.000001177 25 6 -0.000001067 -0.000000436 -0.000000998 26 6 0.000000724 0.000000079 0.000000698 27 6 -0.000000632 -0.000000054 -0.000000528 28 6 -0.000001143 0.000000163 -0.000000436 29 6 -0.000000614 0.000000432 0.000000160 30 6 -0.000000278 0.000001222 0.000000677 31 6 -0.000000867 0.000001871 0.000000455 32 1 0.000002108 -0.000002349 -0.000000897 33 1 0.000001918 0.000000052 0.000000332 34 1 -0.000000587 0.000000081 -0.000000596 35 1 -0.000000052 0.000001662 0.000001225 36 1 0.000000370 0.000001269 0.000000611 37 1 0.000001187 -0.000000167 0.000000300 38 1 0.000001073 -0.000001185 -0.000000532 39 1 -0.000000876 -0.000002250 -0.000001496 40 1 -0.000001108 -0.000001139 -0.000000559 41 1 -0.000000888 -0.000000606 -0.000000326 42 1 -0.000000878 0.000001014 0.000000558 43 1 -0.000000072 0.000002118 0.000001355 44 1 0.000002029 0.000000723 0.000000815 45 1 0.000000920 -0.000000194 0.000000520 46 1 -0.000001472 0.000000316 0.000000066 47 1 -0.000001872 0.000002002 0.000000593 48 1 -0.000001776 0.000001389 0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001090 RMS 0.000000239 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 DE= -3.22D-09 DEPred=-3.26D-09 R= 9.87D-01 Trust test= 9.87D-01 RLast= 3.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00229 0.00375 0.00400 0.00569 Eigenvalues --- 0.00815 0.01001 0.01163 0.01291 0.01490 Eigenvalues --- 0.01621 0.01751 0.01835 0.01905 0.01970 Eigenvalues --- 0.02008 0.02095 0.02140 0.02149 0.02169 Eigenvalues --- 0.02196 0.02222 0.02226 0.02284 0.02373 Eigenvalues --- 0.02419 0.02483 0.02577 0.02646 0.02840 Eigenvalues --- 0.03190 0.03374 0.03783 0.04456 0.04723 Eigenvalues --- 0.04849 0.05084 0.05430 0.05455 0.05504 Eigenvalues --- 0.05654 0.05869 0.06596 0.06910 0.07336 Eigenvalues --- 0.08018 0.08127 0.08724 0.08970 0.12186 Eigenvalues --- 0.12666 0.13336 0.13631 0.14216 0.14492 Eigenvalues --- 0.15122 0.15218 0.15510 0.15613 0.15691 Eigenvalues --- 0.15822 0.15925 0.15996 0.16323 0.17388 Eigenvalues --- 0.17985 0.19012 0.19417 0.20161 0.20516 Eigenvalues --- 0.20745 0.21567 0.21977 0.22270 0.22337 Eigenvalues --- 0.22522 0.23265 0.23666 0.23764 0.24652 Eigenvalues --- 0.24911 0.25442 0.26176 0.27408 0.28320 Eigenvalues --- 0.28556 0.29153 0.29899 0.31050 0.31477 Eigenvalues --- 0.31587 0.32709 0.33196 0.33869 0.34173 Eigenvalues --- 0.34557 0.34631 0.34810 0.35141 0.35182 Eigenvalues --- 0.35406 0.35488 0.35542 0.35566 0.35737 Eigenvalues --- 0.35765 0.36020 0.36411 0.36528 0.36714 Eigenvalues --- 0.37355 0.38026 0.38895 0.39323 0.39916 Eigenvalues --- 0.41785 0.42814 0.43577 0.44202 0.44842 Eigenvalues --- 0.45403 0.45987 0.46568 0.47105 0.47758 Eigenvalues --- 0.47840 0.48398 0.48989 0.50396 0.50891 Eigenvalues --- 0.51782 0.52259 0.52788 0.53486 0.59052 Eigenvalues --- 0.62769 0.65885 1.26609 Eigenvalue 1 is 1.79D-07 Eigenvector: D15 D16 D14 D76 D77 1 0.26721 0.22991 0.22814 -0.18815 -0.17701 D13 A85 D54 D29 D60 1 0.17024 -0.16888 0.16594 -0.16166 0.16101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 142 141 140 139 138 RFO step: Lambda=-2.93344382D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.29900 0.00852 0.35275 0.01399 0.32574 Iteration 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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-3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00001 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00054 0.00000 0.00000 0.00000 -0.00001 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14015 0.00000 -0.00001 0.00000 -0.00001 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14033 0.00000 0.00000 0.00000 0.00001 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00873 0.00000 0.00000 0.00000 0.00001 -0.00872 D124 -3.13978 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.708101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992856 7.927276 6.676627 2 9 0 -2.008221 10.811955 2.835787 3 9 0 2.410643 9.471189 -0.001273 4 8 0 1.072982 8.393595 4.469790 5 7 0 1.117552 11.168680 5.085040 6 7 0 2.150449 10.905474 5.917295 7 7 0 2.702055 12.547939 4.464161 8 7 0 -0.511178 7.358224 6.486011 9 7 0 3.789575 4.282678 11.979348 10 6 0 3.071507 11.757107 5.506357 11 6 0 1.466659 12.143177 4.227408 12 6 0 -0.104995 10.395919 5.144843 13 6 0 -0.064647 9.168957 4.192748 14 6 0 -1.365115 8.318998 4.371658 15 6 0 -1.373233 7.103713 3.433138 16 6 0 -1.499117 7.858976 5.799896 17 6 0 -2.209175 7.235635 8.040166 18 6 0 -0.890789 7.007298 7.765132 19 6 0 2.997872 4.745055 11.268981 20 6 0 0.109876 6.429487 8.681384 21 6 0 -0.108310 6.399048 10.064165 22 6 0 0.832868 5.844353 10.916448 23 6 0 2.017651 5.316961 10.389953 24 6 0 2.251523 5.349747 9.010917 25 6 0 1.300907 5.903265 8.167530 26 6 0 0.061711 9.652646 2.750728 27 6 0 1.187197 9.326284 1.996229 28 6 0 1.312093 9.800855 0.700736 29 6 0 0.351361 10.601321 0.105442 30 6 0 -0.777137 10.933109 0.846795 31 6 0 -0.900393 10.457868 2.141103 32 1 0 4.041853 11.814113 5.978955 33 1 0 0.798849 12.522208 3.467273 34 1 0 0.906319 7.948058 5.319926 35 1 0 -2.219940 8.956324 4.135334 36 1 0 -2.757658 7.021960 8.945383 37 1 0 -1.011550 6.826218 10.485626 38 1 0 0.658272 5.826241 11.986006 39 1 0 3.170394 4.941391 8.606026 40 1 0 1.475861 5.925030 7.098401 41 1 0 1.960871 8.706611 2.429086 42 1 0 0.483666 10.955159 -0.909710 43 1 0 -1.560769 11.556254 0.432852 44 1 0 -0.945949 11.045309 4.899814 45 1 0 -0.211063 10.061060 6.177040 46 1 0 -0.493659 6.482374 3.614229 47 1 0 -2.269492 6.501837 3.599627 48 1 0 -1.364683 7.426073 2.389547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903358 0.000000 3 F 8.727876 5.419679 0.000000 4 O 4.649583 4.244083 4.789672 0.000000 5 N 5.471316 3.867408 5.515809 2.842818 0.000000 6 N 5.991647 5.176772 6.095435 3.092853 1.352332 7 N 7.660127 5.277494 5.430600 4.462341 2.190548 8 N 2.553210 5.243427 7.422029 2.765267 4.374363 9 N 9.348974 12.643203 13.128495 8.981813 10.103870 10 C 7.267299 5.816261 5.999680 4.047441 2.083674 11 C 6.607554 3.972852 5.090420 3.777975 1.344267 12 C 4.096376 3.021108 5.802248 2.419221 1.447535 13 C 4.035571 2.884140 4.879367 1.404329 2.488508 14 C 2.848836 2.997885 5.891216 2.441212 3.846198 15 C 3.717748 3.809343 5.631860 2.953373 5.045468 16 C 1.733372 4.214879 7.179068 2.944604 4.279265 17 C 1.718069 6.317911 9.539663 4.986082 5.938747 18 C 2.539663 6.326335 8.791318 4.078909 5.341669 19 C 8.191769 11.531999 12.235188 7.952738 9.112611 20 C 3.986147 7.606797 9.483355 4.745821 6.033991 21 C 4.704413 8.679450 10.821101 6.055634 7.003129 22 C 6.078718 9.901814 11.612061 6.936547 7.901570 23 C 6.760749 10.171923 11.197752 6.738427 7.949521 24 C 6.292542 9.279728 9.911164 5.592477 7.110441 25 C 4.975522 7.966997 8.982814 4.463964 6.104093 26 C 5.264975 2.373994 3.622695 2.358613 2.976940 27 C 6.429322 3.622536 2.346878 2.646027 3.597225 28 C 7.599615 4.074954 1.344734 4.030301 4.596838 29 C 7.843136 3.614800 2.351432 4.943919 5.070044 30 C 6.923249 2.342292 3.608099 4.795641 4.648447 31 C 5.599400 1.354713 4.065252 3.684864 3.639247 32 H 8.067303 6.891097 6.626709 4.774067 3.125253 33 H 6.766859 3.347145 4.892588 4.257422 2.133256 34 H 4.128514 4.781986 5.735685 0.974172 3.236077 35 H 2.848597 2.275305 6.230482 3.357360 4.115254 36 H 2.454011 7.228615 10.618508 6.048646 6.864021 37 H 4.432424 8.683288 11.343824 6.556846 7.249578 38 H 6.777507 10.756116 12.651139 7.953414 8.739332 39 H 7.115037 9.725082 9.756120 5.781461 7.442487 40 H 4.914908 7.361435 7.990897 3.628459 5.628310 41 H 6.571787 4.511271 2.587184 2.247399 3.718476 42 H 8.877319 4.500973 2.596280 5.987314 6.031951 43 H 7.362409 2.555052 4.506449 5.765061 5.382051 44 H 4.131467 2.333041 6.145341 3.360445 2.075467 45 H 3.541326 3.867504 6.737421 2.709966 2.045605 46 H 4.208564 4.652434 5.517231 2.615170 5.169211 47 H 3.467428 4.385069 6.609630 3.938029 5.954657 48 H 4.613156 3.475265 4.914429 3.347495 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471094 6.430077 0.000000 9 N 9.126699 11.223871 7.624448 0.000000 10 C 1.320036 1.359442 5.757215 9.913744 0.000000 11 C 2.203451 1.321396 5.648797 11.281664 2.088133 12 C 2.437900 3.601951 3.345341 9.962421 3.474722 13 C 3.300940 4.375595 2.955875 9.968043 4.273120 14 C 4.630124 5.868081 2.474426 10.036914 5.726408 15 C 5.748109 6.878269 3.182443 10.375477 6.760771 16 C 4.755446 6.435869 1.302893 8.885144 6.014332 17 C 6.081170 8.070228 2.305129 7.760291 7.399290 18 C 5.278201 7.382659 1.379640 6.862140 6.585024 19 C 8.204233 10.357514 6.482198 1.159830 9.076460 20 C 5.642569 7.870186 2.463316 5.387535 6.872815 21 C 6.527358 8.778785 3.726327 4.831196 7.719692 22 C 7.234811 9.490202 4.871041 3.508661 8.321132 23 C 7.159175 9.373925 5.079616 2.595309 8.150803 24 C 6.359780 8.525839 4.247546 3.509391 7.349052 25 C 5.550439 7.734976 2.868461 4.832155 6.669657 26 C 3.994940 4.276680 4.420963 11.309330 4.591418 27 C 4.335487 4.331806 5.188051 11.483597 4.666961 28 C 5.397732 4.862287 6.539126 12.798253 5.478728 29 C 6.091540 5.321044 7.209252 13.882947 6.156697 30 C 5.855040 5.272361 6.682162 13.748339 6.099389 31 C 4.875204 4.768923 5.351402 12.526765 5.365533 32 H 2.099246 2.151316 6.390786 9.632802 1.080819 33 H 3.231603 2.148637 6.123372 12.218417 3.147732 34 H 3.263590 5.011578 1.927940 8.129949 4.385390 35 H 5.106356 6.101956 3.316546 10.930956 6.141946 36 H 6.952734 8.968069 3.347873 7.718475 8.260005 37 H 6.892621 9.098736 4.065751 5.634856 8.110372 38 H 8.053227 10.292543 5.827910 3.491086 9.109595 39 H 6.621166 8.673751 4.887691 3.492362 7.488104 40 H 5.162838 7.232268 2.525350 5.645727 6.252504 41 H 4.127776 4.409839 4.938402 10.682829 4.473101 42 H 7.027705 6.027992 8.283981 14.885525 6.964622 43 H 6.654004 5.950341 7.440822 14.657853 6.873047 44 H 3.262285 3.969336 4.037282 10.875577 4.124864 45 H 2.521357 4.195805 2.736943 9.113812 3.755217 46 H 5.644398 6.908404 3.002424 9.651941 6.641789 47 H 6.655786 7.875218 3.486585 10.576232 7.731737 48 H 6.075145 6.861187 4.184983 11.331883 6.939174 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345458 1.553560 0.000000 14 C 4.760683 2.549376 1.563860 0.000000 15 C 5.838840 3.921349 2.560202 1.535514 0.000000 16 C 5.442695 2.967953 2.521245 1.506466 2.487531 17 C 7.220308 4.774710 4.810339 3.917150 4.684112 18 C 6.667107 4.355013 4.256432 3.668952 4.359842 19 C 10.327661 8.891857 8.889489 8.909646 9.277406 20 C 7.370551 5.318446 5.261464 4.931489 5.495296 21 C 8.339261 6.338353 6.492137 6.137622 6.787275 22 C 9.209784 7.409977 7.554248 7.334117 7.902708 23 C 9.212914 7.603461 7.588095 7.528294 7.942786 24 C 8.345577 6.779642 6.570065 6.589328 6.879452 25 C 7.381635 5.594384 5.322441 5.229922 5.568354 26 C 3.218262 2.512376 1.526219 2.538083 3.003633 27 C 3.604323 3.567583 2.533093 3.629268 3.682435 28 C 4.236483 4.702375 3.806423 4.779018 4.685250 29 C 4.540024 5.064190 4.350955 5.133799 5.126505 30 C 4.234080 4.383328 3.849062 4.427635 4.659268 31 C 3.577132 3.107886 2.563008 3.125078 3.625368 32 H 3.131745 4.461319 5.201032 6.635853 7.615261 33 H 1.080481 2.855220 3.537829 4.813277 5.837739 34 H 4.371110 2.654323 1.924552 2.489221 3.077213 35 H 4.873964 2.750370 2.166518 1.092136 2.154567 36 H 8.144385 5.732741 5.869365 4.953831 5.684027 37 H 8.577696 6.487570 6.781251 6.303492 7.067206 38 H 10.037580 8.262327 8.510654 8.263549 8.883158 39 H 8.598879 7.242916 6.914826 7.064626 7.216574 40 H 6.848944 5.128776 4.619420 4.608400 4.789653 41 H 3.910012 3.807480 2.725251 3.871178 3.833230 42 H 5.363548 6.108755 5.433806 6.185482 6.094427 43 H 4.889627 5.066411 4.698339 5.102186 5.372338 44 H 2.734615 1.090390 2.190281 2.808456 4.227279 45 H 3.309233 1.090326 2.180528 2.761525 4.198278 46 H 6.021921 4.220151 2.781450 2.169406 1.092019 47 H 6.795415 4.715572 3.510935 2.171636 1.092362 48 H 5.800457 4.242459 2.824760 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735005 6.613742 5.702314 0.000000 20 C 3.596564 2.537525 1.474691 4.227706 0.000000 21 C 4.716962 3.034812 2.503556 3.719629 1.400220 22 C 5.972936 4.411654 3.775477 2.453564 2.420870 23 C 6.316496 5.202776 4.266843 1.435479 2.792227 24 C 5.538428 4.939308 3.764782 2.453884 2.420967 25 C 4.155795 3.756609 2.486835 3.720234 1.399825 26 C 3.866635 6.243158 5.748859 10.259929 6.750093 27 C 4.882331 7.241224 6.555606 10.500007 7.365008 28 C 6.138015 8.535040 7.909637 11.835995 8.746553 29 C 6.585707 8.991331 8.551655 12.881168 9.539880 30 C 5.874075 8.213807 7.955395 12.695065 9.080209 31 C 4.527635 6.847966 6.598200 11.452112 7.747501 32 H 6.810104 8.017880 7.115256 8.890773 7.194287 33 H 5.698027 7.609692 7.193101 11.233275 8.048782 34 H 2.454471 4.196850 3.177052 7.072841 3.773563 35 H 2.120030 4.267154 4.329063 9.790265 5.699081 36 H 3.489787 1.079773 2.208711 6.611318 2.939977 37 H 4.822902 2.753581 2.729187 4.584795 2.161084 38 H 6.859614 5.077234 4.648684 2.675222 3.403700 39 H 6.179887 5.875672 4.633388 2.675751 3.403951 40 H 3.778459 4.022946 2.686423 4.593757 2.150867 41 H 4.904321 7.144038 6.284348 9.742333 6.906715 42 H 7.650921 10.059152 9.629519 13.899898 10.611810 43 H 6.517578 8.772651 8.654722 13.586587 9.854597 44 H 3.356913 5.096192 4.951629 9.788423 6.059773 45 H 2.578855 3.930231 3.508494 8.030258 4.423015 46 H 2.771844 4.806175 4.202768 8.590943 5.103245 47 H 2.697497 4.501164 4.416757 9.468390 5.611673 48 H 3.440343 5.716548 5.412658 10.250078 6.538709 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006321 9.043051 8.998980 7.905706 6.703373 27 C 8.679783 9.582259 9.339108 8.133356 7.057970 28 C 10.062984 10.965598 10.699722 9.473859 8.422847 29 C 10.818807 11.821102 11.682130 10.511762 9.379267 30 C 10.293928 11.396730 11.420325 10.344061 9.121994 31 C 8.937356 10.064561 10.148273 9.122599 7.868161 32 H 7.952090 8.385372 8.109703 7.361121 6.873192 33 H 9.046271 10.004255 10.066010 9.180765 8.133565 34 H 5.092809 5.979299 5.819184 4.710011 3.527850 35 H 6.793356 8.061483 8.385846 7.534766 6.162479 36 H 2.942573 4.261893 5.272322 5.281333 4.281178 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156911 1.083982 2.147664 40 H 3.395593 3.872652 3.390812 2.142503 1.083569 41 H 8.240194 9.027748 8.652651 7.394154 6.420596 42 H 11.896828 12.887990 12.721037 11.531036 10.420452 43 H 11.021280 12.176251 12.283230 11.253333 9.998536 44 H 6.997136 8.149480 8.469860 7.717799 6.493608 45 H 5.341408 6.429028 6.724751 6.024256 4.851326 46 H 6.461974 7.449103 7.319515 6.159798 4.928325 47 H 6.817002 7.974508 8.117392 7.144854 5.828532 48 H 7.844298 8.946457 8.938402 7.824999 6.542890 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380801 1.390395 0.000000 31 C 1.394872 2.378970 2.720554 2.394031 1.384297 32 H 5.561917 5.495495 6.274105 7.041928 7.094921 33 H 3.048146 3.539593 3.914449 3.897687 3.446139 34 H 3.196837 3.609067 4.993439 5.876958 5.635021 35 H 2.758248 4.039953 4.998495 5.055456 4.099249 36 H 7.296787 8.316401 9.605172 10.031072 9.209054 37 H 8.304772 9.118919 10.487701 11.129114 10.479913 38 H 10.014371 10.598382 11.982586 12.807943 12.337850 39 H 8.132917 8.176171 9.463682 10.594418 10.568318 40 H 5.898915 6.138730 7.481909 8.487266 8.321023 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992012 4.927441 4.986596 4.058084 45 H 3.461332 4.469251 5.690133 6.121479 5.430692 46 H 3.332371 3.678454 4.770901 5.476438 5.248628 47 H 4.010329 4.743109 5.666996 5.990324 5.425992 48 H 2.668835 3.205868 3.956867 4.271317 3.876158 31 32 33 34 35 31 C 0.000000 32 H 6.402679 0.000000 33 H 2.984569 4.162574 0.000000 34 H 4.434893 5.021183 4.936266 0.000000 35 H 2.823615 7.125725 4.719632 3.491899 0.000000 36 H 7.845581 8.831635 8.538803 5.237014 5.212243 37 H 9.101226 8.409879 9.218413 5.623273 6.806157 38 H 10.991066 9.131697 10.836261 7.000018 8.928303 39 H 9.423272 7.409132 9.460433 4.996452 8.072328 40 H 7.125167 6.520642 7.560833 2.753179 5.623829 41 H 3.366997 5.156416 4.121518 3.169297 4.522480 42 H 3.386794 7.800783 4.659718 6.930344 6.062779 43 H 2.135572 7.887656 3.963405 6.556607 4.571927 44 H 2.820930 5.160792 2.697725 3.633229 2.563463 45 H 4.113565 4.604316 3.797369 2.539284 3.069950 46 H 4.259118 7.388521 6.178331 2.649070 3.061377 47 H 4.433048 8.585718 6.758485 3.890599 2.512756 48 H 3.077186 7.833861 5.640298 3.743933 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726913 2.457519 0.000000 39 H 6.291719 4.957230 4.303253 0.000000 40 H 4.747344 4.297982 4.956501 2.472230 0.000000 41 H 8.219775 8.790848 10.066182 7.334467 5.456641 42 H 11.095003 12.212187 13.879330 11.572949 9.508759 43 H 9.718825 11.123541 13.085586 11.530008 9.239120 44 H 5.986340 7.000453 8.945743 8.242457 6.075871 45 H 4.835804 5.446917 7.241100 6.598881 4.560851 46 H 5.817048 6.899460 8.476091 6.381061 4.040927 47 H 5.393138 7.007469 8.908400 7.555884 5.157692 48 H 6.714363 8.125948 9.936993 8.086110 5.700449 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474774 5.983518 4.537930 0.000000 45 H 4.538611 7.176635 6.087118 1.772036 0.000000 46 H 3.518027 6.436381 6.083103 4.762108 4.410766 47 H 4.911942 6.909854 6.006488 4.907687 4.852655 48 H 3.563797 5.172614 4.574440 4.424438 4.755954 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319500 0.0729765 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4889092812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4464536542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000004 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3636 726. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3668 3518. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 0.000001838 0.000001129 2 9 0.000000290 0.000001837 0.000001261 3 9 -0.000001485 -0.000000424 -0.000000648 4 8 -0.000000542 -0.000000322 -0.000000497 5 7 0.000001572 -0.000000461 -0.000000080 6 7 0.000001612 -0.000001070 -0.000000337 7 7 0.000002171 -0.000001294 -0.000000346 8 7 -0.000000508 0.000000231 0.000000145 9 7 -0.000000011 -0.000003278 -0.000001799 10 6 0.000002220 -0.000001926 -0.000000343 11 6 0.000001371 -0.000000372 0.000000050 12 6 0.000000919 0.000000409 0.000000449 13 6 0.000000064 0.000000572 0.000000142 14 6 -0.000000785 0.000001067 0.000000555 15 6 -0.000001609 0.000001282 0.000000490 16 6 -0.000000090 0.000001181 0.000000750 17 6 0.000000095 0.000001254 0.000000841 18 6 0.000000077 0.000000441 -0.000000069 19 6 -0.000000226 -0.000002145 -0.000001914 20 6 0.000000065 -0.000000449 -0.000000196 21 6 0.000000441 -0.000000457 -0.000000207 22 6 0.000000543 -0.000001207 -0.000000549 23 6 -0.000000021 -0.000001920 -0.000000920 24 6 -0.000000577 -0.000001753 -0.000001135 25 6 -0.000000760 -0.000000932 -0.000000790 26 6 -0.000000156 0.000000378 0.000000336 27 6 -0.000000839 0.000000056 -0.000000243 28 6 -0.000001180 0.000000211 -0.000000130 29 6 -0.000000583 0.000000647 0.000000311 30 6 -0.000000256 0.000001436 0.000000550 31 6 -0.000000224 0.000001349 0.000000937 32 1 0.000002188 -0.000002339 -0.000000926 33 1 0.000001710 0.000000010 0.000000467 34 1 -0.000000238 -0.000000474 -0.000000117 35 1 -0.000000233 0.000001807 0.000001060 36 1 0.000000449 0.000001414 0.000000959 37 1 0.000000883 0.000000129 0.000000227 38 1 0.000000879 -0.000001188 -0.000000614 39 1 -0.000001061 -0.000002219 -0.000001587 40 1 -0.000001053 -0.000000926 -0.000000780 41 1 -0.000001036 -0.000000526 -0.000000561 42 1 -0.000000949 0.000000842 0.000000330 43 1 -0.000000109 0.000001911 0.000001170 44 1 0.000001435 0.000000896 0.000000920 45 1 0.000001294 0.000000279 0.000000511 46 1 -0.000001981 0.000000801 -0.000000025 47 1 -0.000001963 0.000001852 0.000000696 48 1 -0.000001874 0.000001551 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000378 RMS 0.000000084 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 DE= 6.37D-12 DEPred=-4.71D-11 R=-1.35D-01 Trust test=-1.35D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00060 0.00250 0.00380 0.00425 Eigenvalues --- 0.00677 0.00889 0.01014 0.01295 0.01367 Eigenvalues --- 0.01499 0.01708 0.01866 0.01937 0.01943 Eigenvalues --- 0.02065 0.02092 0.02102 0.02137 0.02143 Eigenvalues --- 0.02183 0.02209 0.02233 0.02256 0.02318 Eigenvalues --- 0.02420 0.02474 0.02621 0.02686 0.03006 Eigenvalues --- 0.03075 0.03631 0.04011 0.04119 0.04184 Eigenvalues --- 0.04610 0.04768 0.04945 0.05369 0.05515 Eigenvalues --- 0.05629 0.05764 0.06025 0.06525 0.07368 Eigenvalues --- 0.07773 0.08276 0.08413 0.09325 0.11550 Eigenvalues --- 0.11849 0.12757 0.13474 0.13968 0.14372 Eigenvalues --- 0.14477 0.15117 0.15233 0.15348 0.15441 Eigenvalues --- 0.15748 0.15868 0.15976 0.16039 0.16266 Eigenvalues --- 0.16357 0.18249 0.18841 0.19337 0.20233 Eigenvalues --- 0.20701 0.21312 0.21788 0.21924 0.22423 Eigenvalues --- 0.22516 0.22856 0.23198 0.23693 0.24240 Eigenvalues --- 0.24429 0.25157 0.25575 0.26363 0.27082 Eigenvalues --- 0.28189 0.29008 0.29325 0.29485 0.30376 Eigenvalues --- 0.31110 0.32077 0.32687 0.33047 0.34045 Eigenvalues --- 0.34263 0.34408 0.34558 0.34764 0.35131 Eigenvalues --- 0.35192 0.35303 0.35501 0.35514 0.35561 Eigenvalues --- 0.35649 0.35910 0.36056 0.36296 0.36448 Eigenvalues --- 0.36624 0.37504 0.38183 0.39190 0.40350 Eigenvalues --- 0.42683 0.43077 0.43212 0.44228 0.44938 Eigenvalues --- 0.45292 0.45802 0.46219 0.46546 0.47318 Eigenvalues --- 0.47585 0.47976 0.48224 0.49537 0.50657 Eigenvalues --- 0.51606 0.52671 0.53205 0.54644 0.58913 Eigenvalues --- 0.63019 0.64663 1.27299 Eigenvalue 1 is 1.48D-12 Eigenvector: D73 D75 D74 D76 D89 1 0.45257 0.41539 0.40409 0.36691 0.15328 D49 D53 D51 D81 D93 1 -0.13543 -0.13119 -0.11482 0.11455 -0.10790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 143 142 141 140 139 RFO step: Lambda=-3.56728591D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.77372 0.15427 0.00310 0.05891 0.00999 Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13810 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00617 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00300 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00001 0.00001 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 -0.00001 -0.00001 3.13845 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 -0.00001 -0.00001 -3.10957 D102 0.02705 0.00000 0.00000 -0.00001 -0.00001 0.02704 D103 0.00171 0.00000 0.00000 -0.00001 -0.00001 0.00170 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00001 0.00001 -0.02229 D106 3.10857 0.00000 0.00000 0.00002 0.00002 3.10858 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14033 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13978 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 0.000025 0.000004 NO Predicted change in Energy=-8.166375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992846 7.927297 6.676633 2 9 0 -2.008221 10.811950 2.835790 3 9 0 2.410642 9.471186 -0.001277 4 8 0 1.072997 8.393604 4.469790 5 7 0 1.117553 11.168703 5.085027 6 7 0 2.150465 10.905502 5.917266 7 7 0 2.702039 12.547972 4.464124 8 7 0 -0.511172 7.358225 6.486020 9 7 0 3.789550 4.282632 11.979353 10 6 0 3.071511 11.757139 5.506313 11 6 0 1.466640 12.143205 4.227390 12 6 0 -0.104984 10.395928 5.144848 13 6 0 -0.064635 9.168966 4.192752 14 6 0 -1.365103 8.319004 4.371666 15 6 0 -1.373217 7.103716 3.433150 16 6 0 -1.499105 7.858986 5.799905 17 6 0 -2.209172 7.235652 8.040173 18 6 0 -0.890787 7.007305 7.765141 19 6 0 2.997850 4.745012 11.268986 20 6 0 0.109872 6.429484 8.681393 21 6 0 -0.108325 6.399018 10.064172 22 6 0 0.832849 5.844313 10.916453 23 6 0 2.017637 5.316932 10.389960 24 6 0 2.251519 5.349741 9.010927 25 6 0 1.300910 5.903274 8.167542 26 6 0 0.061720 9.652655 2.750732 27 6 0 1.187206 9.326295 1.996232 28 6 0 1.312091 9.800851 0.700733 29 6 0 0.351350 10.601300 0.105433 30 6 0 -0.777148 10.933090 0.846788 31 6 0 -0.900394 10.457865 2.141104 32 1 0 4.041863 11.814152 5.978897 33 1 0 0.798813 12.522237 3.467271 34 1 0 0.906339 7.948062 5.319924 35 1 0 -2.219929 8.956327 4.135338 36 1 0 -2.757659 7.021982 8.945389 37 1 0 -1.011569 6.826176 10.485635 38 1 0 0.658243 5.826181 11.986010 39 1 0 3.170392 4.941389 8.606035 40 1 0 1.475871 5.925054 7.098414 41 1 0 1.960887 8.706633 2.429092 42 1 0 0.483644 10.955123 -0.909725 43 1 0 -1.560788 11.556221 0.432840 44 1 0 -0.945947 11.045310 4.899830 45 1 0 -0.211033 10.061068 6.177047 46 1 0 -0.493646 6.482373 3.614249 47 1 0 -2.269480 6.501843 3.599633 48 1 0 -1.364657 7.426074 2.389559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903344 0.000000 3 F 8.727872 5.419681 0.000000 4 O 4.649590 4.244085 4.789667 0.000000 5 N 5.471317 3.867403 5.515807 2.842829 0.000000 6 N 5.991661 5.176767 6.095416 3.092855 1.352333 7 N 7.660127 5.277479 5.430592 4.462351 2.190547 8 N 2.553210 5.243429 7.422036 2.765282 4.374388 9 N 9.348975 12.643215 13.128517 8.981831 10.103924 10 C 7.267308 5.816249 5.999656 4.047444 2.083672 11 C 6.607548 3.972839 5.090427 3.777991 1.344268 12 C 4.096370 3.021115 5.802252 2.419224 1.447535 13 C 4.035570 2.884141 4.879366 1.404330 2.488508 14 C 2.848833 2.997882 5.891214 2.441214 3.846200 15 C 3.717750 3.809340 5.631855 2.953371 5.045469 16 C 1.733372 4.214875 7.179069 2.944611 4.279274 17 C 1.718069 6.317902 9.539665 4.986093 5.938761 18 C 2.539664 6.326333 8.791325 4.078924 5.341693 19 C 8.191769 11.532010 12.235209 7.952757 9.112665 20 C 3.986148 7.606800 9.483367 4.745838 6.034026 21 C 4.704416 8.679463 10.821122 6.055660 7.003183 22 C 6.078721 9.901828 11.612083 6.936572 7.901628 23 C 6.760751 10.171934 11.197771 6.738447 7.949572 24 C 6.292542 9.279731 9.911177 5.592489 7.110477 25 C 4.975522 7.966995 8.982822 4.463973 6.104118 26 C 5.264972 2.373995 3.622694 2.358612 2.976932 27 C 6.429322 3.622537 2.346877 2.646024 3.597217 28 C 7.599610 4.074955 1.344735 4.030298 4.596835 29 C 7.843125 3.614803 2.351431 4.943917 5.070046 30 C 6.923236 2.342295 3.608099 4.795641 4.648449 31 C 5.599389 1.354712 4.065254 3.684865 3.639242 32 H 8.067318 6.891085 6.626677 4.774067 3.125251 33 H 6.766843 3.347132 4.892620 4.257444 2.133257 34 H 4.128527 4.781991 5.735679 0.974172 3.236096 35 H 2.848593 2.275298 6.230477 3.357362 4.115253 36 H 2.454009 7.228603 10.618510 6.048658 6.864034 37 H 4.432429 8.683308 11.343850 6.556877 7.249640 38 H 6.777509 10.756135 12.651166 7.953442 8.739398 39 H 7.115036 9.725083 9.756131 5.781468 7.442519 40 H 4.914907 7.361427 7.990899 3.628459 5.628319 41 H 6.571791 4.511272 2.587182 2.247395 3.718466 42 H 8.877305 4.500975 2.596280 5.987312 6.031957 43 H 7.362393 2.555055 4.506449 5.765062 5.382056 44 H 4.131445 2.333055 6.145356 3.360449 2.075465 45 H 3.541335 3.867519 6.737420 2.709962 2.045606 46 H 4.208562 4.652436 5.517238 2.615172 5.169220 47 H 3.467434 4.385058 6.609621 3.938031 5.954660 48 H 4.613158 3.475262 4.914414 3.347482 5.237766 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471126 6.430105 0.000000 9 N 9.126768 11.223956 7.624447 0.000000 10 C 1.320036 1.359443 5.757247 9.913833 0.000000 11 C 2.203453 1.321396 5.648821 11.281731 2.088134 12 C 2.437898 3.601952 3.345350 9.962441 3.474720 13 C 3.300935 4.375592 2.955884 9.968056 4.273113 14 C 4.630126 5.868080 2.474426 10.036914 5.726408 15 C 5.748108 6.878265 3.182437 10.375464 6.760766 16 C 4.755460 6.435877 1.302892 8.885143 6.014344 17 C 6.081198 8.070245 2.305129 7.760292 7.399318 18 C 5.278238 7.382689 1.379639 6.862141 6.585062 19 C 8.204303 10.357597 6.482197 1.159831 9.076549 20 C 5.642619 7.870234 2.463315 5.387536 6.872870 21 C 6.527432 8.778856 3.726331 4.831194 7.719774 22 C 7.234889 9.490283 4.871043 3.508659 8.321222 23 C 7.159242 9.374000 5.079617 2.595308 8.150885 24 C 6.359829 8.525896 4.247543 3.509390 7.349112 25 C 5.550474 7.735016 2.868456 4.832154 6.669700 26 C 3.994925 4.276664 4.420972 11.309346 4.591397 27 C 4.335466 4.331791 5.188061 11.483616 4.666935 28 C 5.397716 4.862277 6.539133 12.798274 5.478706 29 C 6.091532 5.321039 7.209256 13.882967 6.156683 30 C 5.855034 5.272352 6.682166 13.748357 6.099378 31 C 4.875195 4.768909 5.351407 12.526781 5.365518 32 H 2.099245 2.151315 6.390821 9.632909 1.080819 33 H 3.231605 2.148638 6.123392 12.218475 3.147733 34 H 3.263605 5.011597 1.927958 8.129961 4.385405 35 H 5.106358 6.101948 3.316547 10.930958 6.141943 36 H 6.952765 8.968087 3.347874 7.718480 8.260035 37 H 6.892703 9.098814 4.065759 5.634852 8.110462 38 H 8.053315 10.292635 5.827914 3.491085 9.109698 39 H 6.621206 8.673804 4.887686 3.492362 7.488157 40 H 5.162853 7.232290 2.525340 5.645726 6.252525 41 H 4.127750 4.409823 4.938415 10.682850 4.473071 42 H 7.027700 6.027993 8.283983 14.885546 6.964613 43 H 6.654004 5.950337 7.440823 14.657871 6.873041 44 H 3.262283 3.969336 4.037279 10.875587 4.124862 45 H 2.521354 4.195805 2.736952 9.113821 3.755214 46 H 5.644402 6.908413 3.002414 9.651922 6.641793 47 H 6.655790 7.875215 3.486584 10.576221 7.731737 48 H 6.075131 6.861171 4.184977 11.331868 6.939155 11 12 13 14 15 11 C 0.000000 12 C 2.522838 0.000000 13 C 3.345460 1.553561 0.000000 14 C 4.760683 2.549377 1.563862 0.000000 15 C 5.838840 3.921350 2.560203 1.535514 0.000000 16 C 5.442700 2.967953 2.521248 1.506466 2.487531 17 C 7.220317 4.774709 4.810342 3.917147 4.684110 18 C 6.667130 4.355019 4.256439 3.668951 4.359837 19 C 10.327726 8.891877 8.889503 8.909646 9.277393 20 C 7.370588 5.318457 5.261474 4.931489 5.495289 21 C 8.339318 6.338379 6.492156 6.137627 6.787268 22 C 9.209848 7.410004 7.554267 7.334120 7.902698 23 C 9.212973 7.603480 7.588109 7.528295 7.942776 24 C 8.345622 6.779651 6.570072 6.589325 6.879442 25 C 7.381666 5.594386 5.322443 5.229918 5.568346 26 C 3.218255 2.512377 1.526219 2.538086 3.003636 27 C 3.604321 3.567584 2.533093 3.629270 3.682439 28 C 4.236487 4.702380 3.806422 4.779016 4.685245 29 C 4.540030 5.064201 4.350955 5.133794 5.126493 30 C 4.234080 4.383340 3.849063 4.427630 4.659257 31 C 3.577123 3.107892 2.563010 3.125075 3.625364 32 H 3.131745 4.461316 5.201024 6.635852 7.615256 33 H 1.080481 2.855225 3.537838 4.813277 5.837744 34 H 4.371132 2.654331 1.924555 2.489225 3.077208 35 H 4.873957 2.750373 2.166519 1.092136 2.154567 36 H 8.144393 5.732739 5.869367 4.953828 5.684024 37 H 8.577759 6.487605 6.781277 6.303502 7.067203 38 H 10.037653 8.262360 8.510677 8.263554 8.883148 39 H 8.598921 7.242920 6.914829 7.064621 7.216562 40 H 6.848961 5.128765 4.619415 4.608392 4.789645 41 H 3.910010 3.807476 2.725250 3.871183 3.833239 42 H 5.363560 6.108768 5.433806 6.185474 6.094411 43 H 4.889630 5.066426 4.698341 5.102178 5.372323 44 H 2.734616 1.090390 2.190283 2.808451 4.227278 45 H 3.309236 1.090326 2.180529 2.761533 4.198282 46 H 6.021933 4.220154 2.781455 2.169407 1.092019 47 H 6.795413 4.715573 3.510937 2.171637 1.092362 48 H 5.800448 4.242455 2.824754 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226559 1.365988 0.000000 19 C 7.735003 6.613743 5.702314 0.000000 20 C 3.596562 2.537526 1.474691 4.227705 0.000000 21 C 4.716964 3.034813 2.503558 3.719628 1.400220 22 C 5.972937 4.411655 3.775478 2.453563 2.420870 23 C 6.316496 5.202778 4.266845 1.435477 2.792228 24 C 5.538425 4.939310 3.764782 2.453882 2.420968 25 C 4.155791 3.756611 2.486834 3.720232 1.399825 26 C 3.866637 6.243160 5.748865 10.259945 6.750104 27 C 4.882335 7.241229 6.555615 10.500026 7.365022 28 C 6.138015 8.535041 7.909642 11.836015 8.746564 29 C 6.585703 8.991327 8.551657 12.881187 9.539888 30 C 5.874071 8.213801 7.955396 12.695083 9.080216 31 C 4.527633 6.847962 6.598202 11.452128 7.747508 32 H 6.810118 8.017915 7.115300 8.890880 7.194351 33 H 5.698028 7.609690 7.193116 11.233332 8.048811 34 H 2.454482 4.196867 3.177070 7.072855 3.773581 35 H 2.120030 4.267151 4.329062 9.790266 5.699082 36 H 3.489785 1.079772 2.208713 6.611322 2.939981 37 H 4.822909 2.753581 2.729191 4.584793 2.161084 38 H 6.859616 5.077234 4.648685 2.675221 3.403700 39 H 6.179882 5.875674 4.633387 2.675750 3.403951 40 H 3.778452 4.022949 2.686421 4.593755 2.150866 41 H 4.904328 7.144047 6.284360 9.742354 6.906731 42 H 7.650915 10.059145 9.629519 13.899918 10.611818 43 H 6.517572 8.772641 8.654721 13.586604 9.854602 44 H 3.356901 5.096174 4.951620 9.788434 6.059771 45 H 2.578863 3.930238 3.508501 8.030269 4.423023 46 H 2.771841 4.806169 4.202759 8.590923 5.103233 47 H 2.697501 4.501168 4.416757 9.468378 5.611670 48 H 3.440342 5.716547 5.412653 10.250063 6.538701 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399660 0.000000 24 C 2.789117 2.426573 1.399111 0.000000 25 C 2.414314 2.789099 2.407621 1.386129 0.000000 26 C 8.006340 9.043070 8.998995 7.905715 6.703378 27 C 8.679805 9.582281 9.339126 8.133369 7.057979 28 C 10.063004 10.965620 10.699741 9.473871 8.422854 29 C 10.818825 11.821122 11.682147 10.511771 9.379271 30 C 10.293945 11.396750 11.420341 10.344069 9.121996 31 C 8.937373 10.064579 10.148287 9.122607 7.868164 32 H 7.952183 8.385477 8.109799 7.361192 6.873243 33 H 9.046316 10.004307 10.066061 9.180804 8.133592 34 H 5.092835 5.979322 5.819200 4.710019 3.527856 35 H 6.793363 8.061489 8.385849 7.534764 6.162476 36 H 2.942573 4.261895 5.272328 5.281340 4.281184 37 H 1.084410 2.133433 3.385715 3.873289 3.401891 38 H 2.146911 1.083867 2.157466 3.408319 3.872939 39 H 3.873090 3.408432 2.156911 1.083981 2.147664 40 H 3.395591 3.872650 3.390811 2.142503 1.083568 41 H 8.240217 9.027771 8.652671 7.394169 6.420607 42 H 11.896846 12.888011 12.721054 11.531046 10.420455 43 H 11.021296 12.176270 12.283245 11.253339 9.998537 44 H 6.997148 8.149493 8.469869 7.717798 6.493600 45 H 5.341433 6.429050 6.724762 6.024254 4.851318 46 H 6.461960 7.449087 7.319499 6.159782 4.928313 47 H 6.816996 7.974500 8.117385 7.144849 5.828530 48 H 7.844292 8.946448 8.938390 7.824986 6.542879 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385322 0.000000 29 C 2.825141 2.428871 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394874 2.378972 2.720556 2.394032 1.384298 32 H 5.561894 5.495464 6.274078 7.041909 7.094905 33 H 3.048153 3.539611 3.914476 3.897714 3.446153 34 H 3.196838 3.609064 4.993435 5.876956 5.635022 35 H 2.758248 4.039953 4.998490 5.055447 4.099240 36 H 7.296788 8.316405 9.605172 10.031065 9.209046 37 H 8.304798 9.118946 10.487726 11.129138 10.479937 38 H 10.014395 10.598408 11.982612 12.807968 12.337874 39 H 8.132923 8.176180 9.463692 10.594425 10.568324 40 H 5.898913 6.138732 7.481908 8.487262 8.321018 41 H 2.145983 1.081634 2.146037 3.402905 3.867509 42 H 3.908118 3.404800 2.147613 1.083161 2.162272 43 H 3.410091 3.868880 3.377354 2.162253 1.083391 44 H 2.752000 3.992021 4.927457 4.986619 4.058108 45 H 3.461334 4.469248 5.690135 6.121489 5.430706 46 H 3.332383 3.678469 4.770908 5.476438 5.248628 47 H 4.010329 4.743111 5.666986 5.990303 5.425971 48 H 2.668831 3.205862 3.956852 4.271296 3.876141 31 32 33 34 35 31 C 0.000000 32 H 6.402662 0.000000 33 H 2.984570 4.162574 0.000000 34 H 4.434896 5.021196 4.936291 0.000000 35 H 2.823608 7.125722 4.719622 3.491905 0.000000 36 H 7.845573 8.831674 8.538798 5.237032 5.212239 37 H 9.101249 8.409981 9.218461 5.623306 6.806170 38 H 10.991089 9.131817 10.836320 7.000045 8.928311 39 H 9.423277 7.409196 9.460472 4.996452 8.072324 40 H 7.125162 6.520669 7.560849 2.753171 5.623822 41 H 3.366998 5.156380 4.121536 3.169292 4.522482 42 H 3.386795 7.800767 4.659750 6.930341 6.062768 43 H 2.135573 7.887647 3.963417 6.556609 4.571915 44 H 2.820947 5.160790 2.697726 3.633234 2.563460 45 H 4.113576 4.604312 3.797371 2.539286 3.069966 46 H 4.259124 7.388523 6.178350 2.649062 3.061378 47 H 4.433037 8.585719 6.758483 3.890601 2.512753 48 H 3.077179 7.833840 5.640297 3.743920 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726913 2.457517 0.000000 39 H 6.291726 4.957229 4.303251 0.000000 40 H 4.747351 4.297982 4.956499 2.472230 0.000000 41 H 8.219784 8.790876 10.066209 7.334480 5.456647 42 H 11.094995 12.212211 13.879356 11.572956 9.508754 43 H 9.718812 11.123563 13.085610 11.530012 9.239114 44 H 5.986319 7.000473 8.945763 8.242454 6.075854 45 H 4.835810 5.446955 7.241130 6.598873 4.560830 46 H 5.817042 6.899449 8.476073 6.381045 4.040917 47 H 5.393141 7.007464 8.908389 7.555877 5.157694 48 H 6.714362 8.125946 9.936984 8.086094 5.700437 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474778 5.983544 4.537958 0.000000 45 H 4.538601 7.176646 6.087137 1.772037 0.000000 46 H 3.518048 6.436376 6.083098 4.762110 4.410766 47 H 4.911952 6.909827 6.006460 4.907683 4.852664 48 H 3.563795 5.172590 4.574421 4.424438 4.755955 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319505 0.0729761 0.0655435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4873667562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4449111376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000033 0.000004 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2929 902. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000301 0.000002076 0.000001129 2 9 0.000000352 0.000002035 0.000001103 3 9 -0.000001570 -0.000000404 -0.000000747 4 8 -0.000000997 -0.000000318 0.000000400 5 7 0.000001071 -0.000001230 0.000000747 6 7 0.000001080 -0.000000923 -0.000001270 7 7 0.000002210 -0.000001241 -0.000000448 8 7 0.000000101 0.000000961 0.000000155 9 7 -0.000000811 -0.000003165 -0.000002413 10 6 0.000002580 -0.000000894 -0.000000522 11 6 0.000001853 -0.000001168 0.000001225 12 6 0.000001476 0.000000513 0.000000285 13 6 -0.000000513 0.000000287 0.000000640 14 6 0.000000113 0.000001358 -0.000000058 15 6 -0.000001745 0.000001520 0.000000397 16 6 -0.000000783 0.000001192 -0.000000132 17 6 0.000000173 0.000000957 0.000000864 18 6 0.000000022 0.000000037 0.000000498 19 6 0.000001722 -0.000002473 -0.000000393 20 6 0.000000010 -0.000000749 0.000000075 21 6 0.000000690 0.000000084 -0.000000357 22 6 -0.000000037 -0.000001185 -0.000000525 23 6 -0.000000790 -0.000001856 -0.000001492 24 6 -0.000000732 -0.000001610 -0.000001841 25 6 -0.000000976 -0.000001514 -0.000000700 26 6 -0.000001325 0.000000548 0.000000020 27 6 -0.000001451 -0.000000210 0.000000420 28 6 -0.000000506 0.000000113 -0.000000493 29 6 -0.000001222 0.000001202 0.000000257 30 6 -0.000000580 0.000001138 0.000001738 31 6 0.000001265 0.000000540 0.000000139 32 1 0.000002610 -0.000002369 -0.000000840 33 1 0.000001844 -0.000000140 0.000000183 34 1 -0.000000608 0.000000125 -0.000000592 35 1 -0.000000022 0.000001656 0.000001218 36 1 0.000000614 0.000001338 0.000001148 37 1 0.000000635 0.000000248 0.000000216 38 1 0.000000913 -0.000001060 -0.000000371 39 1 -0.000000783 -0.000002167 -0.000001652 40 1 -0.000000860 -0.000000864 -0.000000962 41 1 -0.000001010 -0.000000679 -0.000000611 42 1 -0.000000855 0.000000989 0.000000314 43 1 0.000000033 0.000002090 0.000001152 44 1 0.000001046 0.000000658 0.000000761 45 1 0.000001224 0.000000438 0.000000062 46 1 -0.000001982 0.000000871 -0.000000049 47 1 -0.000001953 0.000001866 0.000000771 48 1 -0.000001831 0.000001376 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001643 RMS 0.000000353 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= -5.05D-11 DEPred=-8.17D-12 R= 6.18D+00 Trust test= 6.18D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00196 0.00355 0.00406 0.00583 Eigenvalues --- 0.00810 0.00946 0.01008 0.01333 0.01534 Eigenvalues --- 0.01642 0.01780 0.01820 0.01893 0.01938 Eigenvalues --- 0.01998 0.02073 0.02108 0.02142 0.02155 Eigenvalues --- 0.02209 0.02218 0.02223 0.02272 0.02353 Eigenvalues --- 0.02409 0.02430 0.02485 0.02568 0.02864 Eigenvalues --- 0.03174 0.03423 0.03921 0.04447 0.04680 Eigenvalues --- 0.04762 0.04926 0.05047 0.05394 0.05459 Eigenvalues --- 0.05582 0.05885 0.05968 0.06367 0.06661 Eigenvalues --- 0.07442 0.07960 0.08312 0.08850 0.11495 Eigenvalues --- 0.12366 0.12985 0.13640 0.14048 0.14129 Eigenvalues --- 0.14701 0.15208 0.15466 0.15535 0.15658 Eigenvalues --- 0.15777 0.15808 0.15988 0.16009 0.16516 Eigenvalues --- 0.17671 0.18323 0.19711 0.20256 0.20432 Eigenvalues --- 0.20933 0.21357 0.21818 0.22134 0.22319 Eigenvalues --- 0.22582 0.23176 0.23689 0.23953 0.24311 Eigenvalues --- 0.25156 0.25212 0.25366 0.27623 0.27856 Eigenvalues --- 0.28338 0.28929 0.29374 0.29762 0.30611 Eigenvalues --- 0.31129 0.32142 0.32857 0.33600 0.34362 Eigenvalues --- 0.34519 0.34618 0.34773 0.34896 0.35030 Eigenvalues --- 0.35363 0.35438 0.35492 0.35564 0.35606 Eigenvalues --- 0.35672 0.35852 0.36336 0.36482 0.36686 Eigenvalues --- 0.37539 0.37854 0.38646 0.39555 0.40805 Eigenvalues --- 0.41676 0.42686 0.43025 0.44055 0.44141 Eigenvalues --- 0.45112 0.45287 0.46227 0.46342 0.46988 Eigenvalues --- 0.47621 0.48275 0.48787 0.49272 0.50850 Eigenvalues --- 0.51775 0.52455 0.52785 0.53198 0.58360 Eigenvalues --- 0.62792 0.65019 1.26543 Eigenvalue 1 is 3.43D-11 Eigenvector: D7 D5 D6 D63 D64 1 0.33519 0.29065 0.27533 -0.18378 -0.17974 D106 D89 D65 D66 D67 1 0.17773 -0.17693 -0.17402 -0.16998 -0.16910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 144 143 142 141 140 RFO step: Lambda=-6.21065580D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06204 0.70782 0.12242 0.00204 0.10568 Iteration 1 RMS(Cart)= 0.00005140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00001 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49450 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06053 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78677 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64393 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00001 0.00000 1.86094 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 -0.00001 -0.00001 2.14435 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90090 0.00000 0.00000 0.00000 0.00000 1.90090 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86003 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 -0.00001 -0.00001 1.90804 A26 1.92750 0.00000 0.00000 0.00001 0.00001 1.92751 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00001 0.00000 1.92273 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92873 0.00000 0.00000 -0.00001 -0.00001 1.92872 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00001 0.00001 2.11340 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09297 0.00000 0.00000 -0.00001 -0.00001 2.09296 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14138 A85 3.14199 0.00000 0.00001 0.00002 0.00003 3.14201 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12768 0.00000 0.00000 0.00000 0.00000 3.12769 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11299 0.00000 0.00000 -0.00001 -0.00001 -3.11300 D5 1.26203 0.00000 0.00000 -0.00005 -0.00005 1.26198 D6 -0.85159 0.00000 0.00000 -0.00004 -0.00005 -0.85163 D7 -2.95249 0.00000 0.00000 -0.00005 -0.00006 -2.95255 D8 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D9 3.08652 0.00000 0.00001 0.00001 0.00002 3.08653 D10 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D11 -3.14043 0.00000 -0.00001 0.00001 0.00000 -3.14043 D12 -3.08116 0.00000 -0.00001 -0.00002 -0.00002 -3.08118 D13 0.06780 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0.00000 0.00000 3.13919 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00001 0.00001 0.01598 D89 3.13810 0.00000 0.00000 0.00002 0.00002 3.13812 D90 0.00049 0.00000 0.00000 0.00001 0.00001 0.00050 D91 0.00616 0.00000 0.00000 0.00001 0.00001 0.00618 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14148 0.00000 0.00000 -0.00002 -0.00002 3.14147 D94 0.00301 0.00000 0.00000 -0.00002 -0.00002 0.00299 D95 -0.00410 0.00000 0.00000 0.00000 -0.00001 -0.00410 D96 3.14061 0.00000 -0.00001 0.00000 -0.00001 3.14060 D97 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D99 3.13845 0.00000 0.00001 0.00000 0.00000 3.13845 D100 0.00331 0.00000 0.00000 0.00001 0.00001 0.00332 D101 -3.10957 0.00000 0.00001 0.00002 0.00003 -3.10953 D102 0.02704 0.00000 0.00001 0.00002 0.00003 0.02706 D103 0.00170 0.00000 0.00001 0.00001 0.00001 0.00172 D104 3.13831 0.00000 0.00000 0.00001 0.00001 3.13832 D105 -0.02229 0.00000 -0.00001 -0.00002 -0.00003 -0.02232 D106 3.10858 0.00000 -0.00001 -0.00003 -0.00004 3.10854 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00192 0.00000 -0.00001 -0.00002 -0.00002 -0.00195 D109 3.13925 0.00000 0.00000 0.00000 -0.00001 3.13924 D110 -0.00037 0.00000 0.00000 0.00001 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00001 0.00001 -3.13693 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D116 3.14015 0.00000 0.00000 -0.00001 -0.00001 3.14013 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00001 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00001 0.00001 0.00076 D123 -0.00872 0.00000 0.00000 0.00000 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.060710D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992881 7.927244 6.676623 2 9 0 -2.008230 10.811931 2.835769 3 9 0 2.410680 9.471200 -0.001242 4 8 0 1.072957 8.393565 4.469785 5 7 0 1.117556 11.168654 5.085030 6 7 0 2.150442 10.905449 5.917304 7 7 0 2.702075 12.547902 4.464167 8 7 0 -0.511195 7.358221 6.486013 9 7 0 3.789599 4.282693 11.979321 10 6 0 3.071509 11.757073 5.506373 11 6 0 1.466680 12.143146 4.227396 12 6 0 -0.105005 10.395905 5.144835 13 6 0 -0.064666 9.168938 4.192742 14 6 0 -1.365143 8.318991 4.371659 15 6 0 -1.373279 7.103709 3.433140 16 6 0 -1.499137 7.858963 5.799897 17 6 0 -2.209197 7.235614 8.040164 18 6 0 -0.890806 7.007292 7.765131 19 6 0 2.997910 4.745086 11.268949 20 6 0 0.109870 6.429499 8.681387 21 6 0 -0.108308 6.399045 10.064170 22 6 0 0.832889 5.844366 10.916444 23 6 0 2.017680 5.317000 10.389940 24 6 0 2.251544 5.349804 9.010904 25 6 0 1.300912 5.903312 8.167527 26 6 0 0.061703 9.652631 2.750726 27 6 0 1.187196 9.326272 1.996237 28 6 0 1.312116 9.800861 0.700754 29 6 0 0.351403 10.601349 0.105460 30 6 0 -0.777108 10.933128 0.846801 31 6 0 -0.900392 10.457860 2.141098 32 1 0 4.041847 11.814081 5.978987 33 1 0 0.798878 12.522176 3.467257 34 1 0 0.906314 7.948059 5.319944 35 1 0 -2.219963 8.956326 4.135342 36 1 0 -2.757676 7.021939 8.945383 37 1 0 -1.011554 6.826195 10.485638 38 1 0 0.658298 5.826240 11.986002 39 1 0 3.170420 4.941471 8.606004 40 1 0 1.475854 5.925084 7.098396 41 1 0 1.960861 8.706588 2.429095 42 1 0 0.483729 10.955208 -0.909682 43 1 0 -1.560729 11.556286 0.432856 44 1 0 -0.945946 11.045305 4.899795 45 1 0 -0.211080 10.061064 6.177037 46 1 0 -0.493703 6.482367 3.614207 47 1 0 -2.269538 6.501834 3.599639 48 1 0 -1.364749 7.426083 2.389554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903378 0.000000 3 F 8.727895 5.419682 0.000000 4 O 4.649584 4.244080 4.789665 0.000000 5 N 5.471344 3.867423 5.515767 2.842822 0.000000 6 N 5.991665 5.176790 6.095407 3.092870 1.352336 7 N 7.660155 5.277523 5.430551 4.462351 2.190547 8 N 2.553211 5.243425 7.422029 2.765258 4.374355 9 N 9.348978 12.643192 13.128439 8.981789 10.103837 10 C 7.267318 5.816285 5.999645 4.047457 2.083675 11 C 6.607589 3.972878 5.090364 3.777979 1.344268 12 C 4.096400 3.021113 5.802228 2.419225 1.447540 13 C 4.035581 2.884136 4.879365 1.404330 2.488512 14 C 2.848834 2.997878 5.891239 2.441213 3.846202 15 C 3.717728 3.809321 5.631904 2.953377 5.045471 16 C 1.733373 4.214884 7.179080 2.944599 4.279272 17 C 1.718068 6.317923 9.539671 4.986079 5.938763 18 C 2.539662 6.326336 8.791315 4.078900 5.341666 19 C 8.191774 11.531980 12.235121 7.952702 9.112563 20 C 3.986149 7.606793 9.483339 4.745806 6.033971 21 C 4.704426 8.679461 10.821089 6.055629 7.003125 22 C 6.078732 9.901816 11.612029 6.936531 7.901549 23 C 6.760756 10.171908 11.197700 6.738396 7.949475 24 C 6.292540 9.279698 9.911106 5.592433 7.110375 25 C 4.975516 7.966970 8.982772 4.463924 6.104035 26 C 5.264990 2.373991 3.622697 2.358611 2.976933 27 C 6.429334 3.622533 2.346879 2.646022 3.597202 28 C 7.599635 4.074954 1.344737 4.030295 4.596802 29 C 7.843166 3.614803 2.351434 4.943914 5.070004 30 C 6.923281 2.342295 3.608102 4.795638 4.648420 31 C 5.599421 1.354711 4.065257 3.684861 3.639241 32 H 8.067317 6.891121 6.626684 4.774089 3.125254 33 H 6.766895 3.347173 4.892530 4.257418 2.133252 34 H 4.128527 4.781993 5.735686 0.974174 3.236054 35 H 2.848600 2.275301 6.230512 3.357362 4.115257 36 H 2.454011 7.228630 10.618516 6.048643 6.864036 37 H 4.432444 8.683314 11.343826 6.556852 7.249595 38 H 6.777524 10.756126 12.651111 7.953403 8.739321 39 H 7.115029 9.725036 9.756041 5.781402 7.442400 40 H 4.914889 7.361393 7.990851 3.628404 5.628237 41 H 6.571791 4.511268 2.587181 2.247393 3.718458 42 H 8.877354 4.500977 2.596282 5.987310 6.031904 43 H 7.362448 2.555057 4.506452 5.765060 5.382025 44 H 4.131509 2.333048 6.145315 3.360447 2.075467 45 H 3.541355 3.867508 6.737410 2.709983 2.045607 46 H 4.208557 4.652406 5.517249 2.615170 5.169213 47 H 3.467398 4.385056 6.609684 3.938029 5.954662 48 H 4.613127 3.475219 4.914496 3.347506 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471081 6.430067 0.000000 9 N 9.126652 11.223811 7.624443 0.000000 10 C 1.320035 1.359444 5.757201 9.913680 0.000000 11 C 2.203455 1.321397 5.648791 11.281622 2.088136 12 C 2.437906 3.601958 3.345336 9.962404 3.474728 13 C 3.300952 4.375606 2.955871 9.968027 4.273133 14 C 4.630132 5.868093 2.474428 10.036911 5.726419 15 C 5.748122 6.878282 3.182451 10.375483 6.760786 16 C 4.755448 6.435876 1.302892 8.885140 6.014335 17 C 6.081174 8.070239 2.305130 7.760300 7.399293 18 C 5.278189 7.382650 1.379638 6.862144 6.585010 19 C 8.204168 10.357438 6.482189 1.159831 9.076379 20 C 5.642536 7.870154 2.463313 5.387537 6.872777 21 C 6.527337 8.778766 3.726331 4.831194 7.719664 22 C 7.234770 9.490160 4.871041 3.508655 8.321081 23 C 7.159110 9.373853 5.079610 2.595308 8.150725 24 C 6.359699 8.525750 4.247534 3.509392 7.348958 25 C 5.550367 7.734902 2.868446 4.832157 6.669578 26 C 3.994947 4.276686 4.420961 11.309306 4.591427 27 C 4.335482 4.331794 5.188048 11.483559 4.666956 28 C 5.397712 4.862252 6.539126 12.798209 5.478705 29 C 6.091515 5.321002 7.209259 13.882910 6.156667 30 C 5.855025 5.272338 6.682169 13.748313 6.099374 31 C 4.875208 4.768930 5.351403 12.526744 5.365541 32 H 2.099245 2.151317 6.390771 9.632727 1.080819 33 H 3.231604 2.148639 6.123365 12.218376 3.147734 34 H 3.263564 5.011554 1.927942 8.129916 4.385364 35 H 5.106360 6.101968 3.316546 10.930951 6.141954 36 H 6.952735 8.968079 3.347874 7.718488 8.260005 37 H 6.892619 9.098741 4.065761 5.634853 8.110366 38 H 8.053195 10.292510 5.827912 3.491079 9.109553 39 H 6.621064 8.673636 4.887672 3.492369 7.487985 40 H 5.162759 7.232185 2.525324 5.645732 6.252419 41 H 4.127776 4.409832 4.938395 10.682787 4.473102 42 H 7.027670 6.027934 8.283990 14.885484 6.964579 43 H 6.653988 5.950317 7.440832 14.657832 6.873029 44 H 3.262285 3.969336 4.037286 10.875568 4.124863 45 H 2.521355 4.195803 2.736950 9.113808 3.755214 46 H 5.644414 6.908411 3.002448 9.651962 6.641803 47 H 6.655795 7.875232 3.486591 10.576237 7.731750 48 H 6.075161 6.861203 4.184989 11.331894 6.939195 11 12 13 14 15 11 C 0.000000 12 C 2.522843 0.000000 13 C 3.345464 1.553562 0.000000 14 C 4.760693 2.549376 1.563861 0.000000 15 C 5.838847 3.921348 2.560202 1.535511 0.000000 16 C 5.442706 2.967959 2.521247 1.506467 2.487526 17 C 7.220328 4.774724 4.810344 3.917149 4.684103 18 C 6.667106 4.355013 4.256429 3.668951 4.359842 19 C 10.327604 8.891828 8.889462 8.909637 9.277408 20 C 7.370530 5.318434 5.261456 4.931490 5.495305 21 C 8.339257 6.338357 6.492140 6.137630 6.787287 22 C 9.209760 7.409968 7.554241 7.334120 7.902719 23 C 9.212861 7.603433 7.588073 7.528289 7.942795 24 C 8.345505 6.779598 6.570030 6.589316 6.879461 25 C 7.381574 5.594342 5.322408 5.229911 5.568363 26 C 3.218257 2.512370 1.526217 2.538092 3.003642 27 C 3.604297 3.567571 2.533091 3.629281 3.682459 28 C 4.236436 4.702357 3.806420 4.779038 4.685286 29 C 4.539971 5.064169 4.350953 5.133824 5.126545 30 C 4.234047 4.383312 3.849060 4.427655 4.659294 31 C 3.577130 3.107879 2.563006 3.125085 3.625372 32 H 3.131747 4.461324 5.201048 6.635865 7.615282 33 H 1.080479 2.855223 3.537830 4.813283 5.837740 34 H 4.371090 2.654313 1.924560 2.489247 3.077255 35 H 4.873975 2.750366 2.166519 1.092135 2.154565 36 H 8.144405 5.732755 5.869370 4.953831 5.684018 37 H 8.577715 6.487591 6.781266 6.303507 7.067219 38 H 10.037567 8.262327 8.510652 8.263555 8.883168 39 H 8.598782 7.242855 6.914777 7.064605 7.216578 40 H 6.848870 5.128719 4.619374 4.608378 4.789657 41 H 3.909991 3.807471 2.725249 3.871188 3.833252 42 H 5.363484 6.108731 5.433805 6.185510 6.094475 43 H 4.889596 5.066396 4.698338 5.102207 5.372363 44 H 2.734618 1.090388 2.190280 2.808459 4.227276 45 H 3.309236 1.090327 2.180539 2.761534 4.198288 46 H 6.021919 4.220152 2.781445 2.169407 1.092019 47 H 6.795425 4.715572 3.510936 2.171636 1.092362 48 H 5.800460 4.242448 2.824756 2.173943 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226557 1.365990 0.000000 19 C 7.734998 6.613754 5.702317 0.000000 20 C 3.596561 2.537530 1.474693 4.227706 0.000000 21 C 4.716968 3.034828 2.503566 3.719632 1.400221 22 C 5.972939 4.411672 3.775486 2.453567 2.420872 23 C 6.316492 5.202789 4.266848 1.435477 2.792230 24 C 5.538416 4.939314 3.764781 2.453877 2.420969 25 C 4.155782 3.756610 2.486830 3.720229 1.399824 26 C 3.866641 6.243165 5.748857 10.259894 6.750084 27 C 4.882336 7.241228 6.555601 10.499958 7.364994 28 C 6.138026 8.535049 7.909635 11.835941 8.746540 29 C 6.585726 8.991350 8.551661 12.881122 9.539874 30 C 5.874094 8.213827 7.955402 12.695030 9.080206 31 C 4.527645 6.847979 6.598202 11.452083 7.747496 32 H 6.810105 8.017877 7.115237 8.890680 7.194242 33 H 5.698037 7.609712 7.193101 11.233221 8.048763 34 H 2.454483 4.196854 3.177047 7.072797 3.773545 35 H 2.120032 4.267153 4.329060 9.790254 5.699078 36 H 3.489787 1.079772 2.208713 6.611337 2.939983 37 H 4.822916 2.753600 2.729200 4.584800 2.161083 38 H 6.859620 5.077253 4.648694 2.675228 3.403701 39 H 6.179867 5.875674 4.633383 2.675743 3.403950 40 H 3.778434 4.022936 2.686409 4.593752 2.150862 41 H 4.904321 7.144035 6.284338 9.742278 6.906696 42 H 7.650944 10.059173 9.629526 13.899848 10.611805 43 H 6.517601 8.772677 8.654734 13.586558 9.854598 44 H 3.356930 5.096221 4.951641 9.788405 6.059773 45 H 2.578870 3.930252 3.508503 8.030243 4.423012 46 H 2.771850 4.806182 4.202786 8.590959 5.103273 47 H 2.697490 4.501148 4.416754 9.468393 5.611681 48 H 3.440332 5.716534 5.412656 10.250082 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407649 1.399660 0.000000 24 C 2.789118 2.426572 1.399110 0.000000 25 C 2.414314 2.789098 2.407621 1.386130 0.000000 26 C 8.006322 9.043039 8.998951 7.905666 6.703340 27 C 8.679777 9.582238 9.339069 8.133307 7.057931 28 C 10.062977 10.965575 10.699680 9.473808 8.422809 29 C 10.818808 11.821087 11.682095 10.511717 9.379235 30 C 10.293935 11.396724 11.420299 10.344024 9.121965 31 C 8.937362 10.064556 10.148250 9.122564 7.868131 32 H 7.952052 8.385308 8.109612 7.361018 6.873108 33 H 9.046269 10.004233 10.065961 9.180696 8.133507 34 H 5.092797 5.979275 5.819146 4.709964 3.527807 35 H 6.793362 8.061485 8.385839 7.534752 6.162465 36 H 2.942589 4.261915 5.272341 5.281345 4.281183 37 H 1.084410 2.133437 3.385718 3.873290 3.401890 38 H 2.146912 1.083866 2.157466 3.408318 3.872938 39 H 3.873091 3.408431 2.156910 1.083981 2.147664 40 H 3.395589 3.872649 3.390812 2.142506 1.083568 41 H 8.240181 9.027720 8.652606 7.394100 6.420552 42 H 11.896830 12.887974 12.721000 11.530991 10.420420 43 H 11.021292 12.176250 12.283209 11.253300 9.998512 44 H 6.997152 8.149484 8.469843 7.717765 6.493577 45 H 5.341418 6.429027 6.724735 6.024225 4.851296 46 H 6.462003 7.449131 7.319541 6.159823 4.928353 47 H 6.817010 7.974519 8.117404 7.144868 5.828545 48 H 7.844309 8.946469 8.938413 7.825010 6.542901 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385322 0.000000 29 C 2.825142 2.428871 1.384964 0.000000 30 C 2.442992 2.785980 2.380802 1.390396 0.000000 31 C 1.394872 2.378970 2.720556 2.394034 1.384299 32 H 5.561931 5.495500 6.274092 7.041905 7.094910 33 H 3.048136 3.539561 3.914397 3.897627 3.446099 34 H 3.196844 3.609071 4.993442 5.876965 5.635030 35 H 2.758261 4.039971 4.998522 5.055490 4.099278 36 H 7.296795 8.316405 9.605182 10.031091 9.209076 37 H 8.304787 9.118925 10.487708 11.129130 10.479935 38 H 10.014366 10.598366 11.982567 12.807932 12.337848 39 H 8.132861 8.176103 9.463611 10.594353 10.568262 40 H 5.898870 6.138682 7.481863 8.487226 8.320985 41 H 2.145984 1.081634 2.146035 3.402904 3.867508 42 H 3.908120 3.404801 2.147614 1.083162 2.162274 43 H 3.410090 3.868879 3.377355 2.162254 1.083392 44 H 2.751980 3.991994 4.927416 4.986568 4.058060 45 H 3.461334 4.469248 5.690123 6.121466 5.430682 46 H 3.332363 3.678456 4.770911 5.476452 5.248631 47 H 4.010344 4.743138 5.667041 5.990379 5.426033 48 H 2.668843 3.205907 3.956921 4.271367 3.876181 31 32 33 34 35 31 C 0.000000 32 H 6.402691 0.000000 33 H 2.984563 4.162575 0.000000 34 H 4.434901 5.021158 4.936247 0.000000 35 H 2.823630 7.125732 4.719643 3.491918 0.000000 36 H 7.845594 8.831627 8.538825 5.237015 5.212243 37 H 9.101246 8.409861 9.218434 5.623272 6.806171 38 H 10.991067 9.131641 10.836251 6.999997 8.928308 39 H 9.423219 7.409006 9.460339 4.996392 8.072305 40 H 7.125125 6.520558 7.560760 2.753125 5.623805 41 H 3.366996 5.156428 4.121492 3.169297 4.522493 42 H 3.386798 7.800745 4.659647 6.930351 6.062817 43 H 2.135575 7.887642 3.963368 6.556618 4.571957 44 H 2.820917 5.160789 2.697725 3.633225 2.563463 45 H 4.113563 4.604311 3.797366 2.539285 3.069947 46 H 4.259107 7.388543 6.178321 2.649120 3.061377 47 H 4.433063 8.585734 6.758492 3.890636 2.512760 48 H 3.077179 7.833890 5.640292 3.743978 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336588 0.000000 38 H 4.726937 2.457521 0.000000 39 H 6.291728 4.957229 4.303250 0.000000 40 H 4.747339 4.297977 4.956497 2.472232 0.000000 41 H 8.219772 8.790848 10.066159 7.334394 5.456589 42 H 11.095027 12.212204 13.879318 11.572883 9.508721 43 H 9.718853 11.123569 13.085592 11.529957 9.239086 44 H 5.986370 7.000488 8.945757 8.242405 6.075823 45 H 4.835821 5.446942 7.241107 6.598837 4.560809 46 H 5.817056 6.899489 8.476117 6.381081 4.040951 47 H 5.393122 7.007475 8.908408 7.555896 5.157703 48 H 6.714348 8.125958 9.937003 8.086118 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950490 2.518632 0.000000 44 H 4.474761 5.983486 4.537908 0.000000 45 H 4.538612 7.176617 6.087106 1.772034 0.000000 46 H 3.518030 6.436401 6.083108 4.762106 4.410787 47 H 4.911964 6.909920 6.006531 4.907690 4.852663 48 H 3.563838 5.172674 4.574457 4.424418 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319489 0.0729771 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 3126.4897678781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473122122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000074 -0.000016 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3674 3475. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3103 1625. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 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 0.000000336 0.000002252 0.000000642 2 9 -0.000000686 0.000002666 0.000001642 3 9 -0.000003369 -0.000000051 0.000000270 4 8 -0.000000488 -0.000000103 0.000000822 5 7 0.000001355 -0.000001970 0.000001915 6 7 -0.000001088 -0.000001411 -0.000002255 7 7 0.000002612 -0.000001509 -0.000000930 8 7 -0.000000429 0.000000812 -0.000000349 9 7 -0.000000334 -0.000002245 -0.000003565 10 6 0.000001184 -0.000000462 -0.000001334 11 6 0.000002313 -0.000002209 0.000003730 12 6 0.000004749 0.000001720 0.000000337 13 6 0.000000225 -0.000000794 0.000003222 14 6 0.000000795 0.000001038 0.000001899 15 6 -0.000002202 0.000001706 -0.000000989 16 6 -0.000001344 0.000002411 -0.000000080 17 6 0.000002576 0.000000687 0.000000658 18 6 -0.000000925 0.000000036 0.000004017 19 6 0.000000199 -0.000003349 0.000002332 20 6 -0.000000531 -0.000000140 -0.000000158 21 6 0.000001801 -0.000000030 -0.000000903 22 6 -0.000001376 -0.000001036 -0.000001516 23 6 0.000000073 -0.000001870 -0.000002395 24 6 -0.000001856 -0.000000484 -0.000003531 25 6 -0.000000041 -0.000002480 -0.000000169 26 6 -0.000000190 -0.000000796 -0.000000059 27 6 -0.000000450 -0.000000485 0.000000151 28 6 0.000000523 0.000000588 -0.000001362 29 6 -0.000001558 0.000000759 0.000000651 30 6 -0.000000197 0.000000650 0.000001321 31 6 0.000001235 0.000002215 -0.000001735 32 1 0.000002663 -0.000002418 -0.000000972 33 1 0.000001322 0.000000828 -0.000001153 34 1 -0.000001473 0.000000581 -0.000002632 35 1 -0.000000493 0.000001746 0.000001278 36 1 0.000000294 0.000001123 0.000001141 37 1 0.000000476 -0.000000073 0.000000592 38 1 0.000000861 -0.000001126 0.000000129 39 1 -0.000000537 -0.000002625 -0.000001723 40 1 -0.000000219 -0.000000860 -0.000001113 41 1 -0.000000968 -0.000000369 -0.000000324 42 1 -0.000001123 0.000000724 0.000000623 43 1 -0.000000013 0.000001761 0.000001271 44 1 0.000000274 0.000001464 0.000000677 45 1 0.000001267 -0.000000392 -0.000000508 46 1 -0.000001650 0.000000827 0.000000329 47 1 -0.000001879 0.000001953 0.000000703 48 1 -0.000001713 0.000000739 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004749 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003085 RMS 0.000000704 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 DE= 2.20D-10 DEPred=-1.06D-10 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00226 0.00342 0.00410 0.00570 Eigenvalues --- 0.00669 0.00830 0.00992 0.01332 0.01448 Eigenvalues --- 0.01539 0.01680 0.01839 0.01908 0.01955 Eigenvalues --- 0.02038 0.02096 0.02120 0.02148 0.02165 Eigenvalues --- 0.02204 0.02223 0.02252 0.02277 0.02306 Eigenvalues --- 0.02393 0.02415 0.02486 0.02617 0.02847 Eigenvalues --- 0.02979 0.03354 0.03482 0.04386 0.04620 Eigenvalues --- 0.04821 0.05052 0.05278 0.05441 0.05537 Eigenvalues --- 0.05657 0.05867 0.06158 0.06466 0.07079 Eigenvalues --- 0.07694 0.07888 0.08437 0.08805 0.11954 Eigenvalues --- 0.12252 0.13216 0.13380 0.14249 0.14373 Eigenvalues --- 0.14932 0.15318 0.15519 0.15601 0.15714 Eigenvalues --- 0.15738 0.15978 0.15991 0.16205 0.16501 Eigenvalues --- 0.18028 0.18575 0.19465 0.20139 0.20554 Eigenvalues --- 0.20718 0.21318 0.21790 0.22174 0.22412 Eigenvalues --- 0.22814 0.23000 0.23629 0.23803 0.24224 Eigenvalues --- 0.25039 0.25146 0.25981 0.26863 0.27779 Eigenvalues --- 0.28342 0.28695 0.29888 0.30136 0.30852 Eigenvalues --- 0.31048 0.32124 0.32919 0.33759 0.34305 Eigenvalues --- 0.34553 0.34600 0.34744 0.34916 0.35167 Eigenvalues --- 0.35396 0.35439 0.35498 0.35561 0.35584 Eigenvalues --- 0.35728 0.35952 0.36318 0.36522 0.36576 Eigenvalues --- 0.37142 0.38289 0.39255 0.39958 0.40376 Eigenvalues --- 0.41418 0.42297 0.43136 0.43949 0.44232 Eigenvalues --- 0.45154 0.45415 0.46335 0.46449 0.47021 Eigenvalues --- 0.47972 0.48501 0.48615 0.49641 0.50193 Eigenvalues --- 0.51560 0.52713 0.52904 0.53622 0.58515 Eigenvalues --- 0.62392 0.65991 1.26398 Eigenvalue 1 is 2.92D-09 Eigenvector: D17 D19 D18 D13 D12 1 -0.24820 -0.23251 -0.20790 0.20630 0.17380 D73 D36 D37 D9 D33 1 -0.17266 -0.17127 -0.16706 -0.16604 -0.15976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 145 144 143 142 141 RFO step: Lambda=-2.49626954D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02288 0.04531 0.71801 0.20941 0.00439 Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 -0.00001 0.00000 -0.00001 2.73544 R10 2.49450 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06053 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 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0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.524336D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992857 7.927286 6.676630 2 9 0 -2.008225 10.811946 2.835781 3 9 0 2.410659 9.471201 -0.001260 4 8 0 1.072980 8.393591 4.469792 5 7 0 1.117549 11.168679 5.085041 6 7 0 2.150448 10.905471 5.917294 7 7 0 2.702051 12.547942 4.464165 8 7 0 -0.511183 7.358216 6.486008 9 7 0 3.789588 4.282697 11.979342 10 6 0 3.071505 11.757106 5.506357 11 6 0 1.466654 12.143181 4.227413 12 6 0 -0.104997 10.395917 5.144845 13 6 0 -0.064649 9.168955 4.192749 14 6 0 -1.365118 8.318996 4.371658 15 6 0 -1.373236 7.103712 3.433138 16 6 0 -1.499120 7.858975 5.799896 17 6 0 -2.209177 7.235642 8.040168 18 6 0 -0.890793 7.007294 7.765131 19 6 0 2.997881 4.745067 11.268975 20 6 0 0.109871 6.429480 8.681381 21 6 0 -0.108306 6.399053 10.064163 22 6 0 0.832876 5.844362 10.916445 23 6 0 2.017654 5.316962 10.389948 24 6 0 2.251515 5.349733 9.010909 25 6 0 1.300896 5.903247 8.167524 26 6 0 0.061712 9.652645 2.750730 27 6 0 1.187203 9.326290 1.996237 28 6 0 1.312103 9.800861 0.700744 29 6 0 0.351369 10.601321 0.105444 30 6 0 -0.777134 10.933104 0.846793 31 6 0 -0.900393 10.457864 2.141101 32 1 0 4.041851 11.814112 5.978955 33 1 0 0.798842 12.522215 3.467281 34 1 0 0.906317 7.948052 5.319927 35 1 0 -2.219943 8.956324 4.135334 36 1 0 -2.757657 7.021972 8.945388 37 1 0 -1.011541 6.826232 10.485627 38 1 0 0.658288 5.826261 11.986005 39 1 0 3.170382 4.941368 8.606016 40 1 0 1.475842 5.925002 7.098393 41 1 0 1.960880 8.706622 2.429098 42 1 0 0.483676 10.955157 -0.909707 43 1 0 -1.560768 11.556244 0.432846 44 1 0 -0.945951 11.045307 4.899817 45 1 0 -0.211062 10.061058 6.177042 46 1 0 -0.493660 6.482374 3.614225 47 1 0 -2.269494 6.501834 3.599628 48 1 0 -1.364689 7.426073 2.389547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903355 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649581 4.244085 4.789669 0.000000 5 N 5.471309 3.867415 5.515798 2.842821 0.000000 6 N 5.991641 5.176778 6.095417 3.092853 1.352332 7 N 7.660120 5.277501 5.430585 4.462346 2.190548 8 N 2.553210 5.243429 7.422029 2.765267 4.374370 9 N 9.348975 12.643197 13.128474 8.981801 10.103857 10 C 7.267293 5.816267 5.999660 4.047444 2.083674 11 C 6.607546 3.972859 5.090412 3.777982 1.344267 12 C 4.096369 3.021115 5.802243 2.419222 1.447535 13 C 4.035568 2.884142 4.879366 1.404329 2.488509 14 C 2.848836 2.997883 5.891221 2.441212 3.846199 15 C 3.717753 3.809337 5.631869 2.953373 5.045469 16 C 1.733372 4.214879 7.179070 2.944603 4.279266 17 C 1.718069 6.317910 9.539663 4.986079 5.938743 18 C 2.539663 6.326336 8.791316 4.078907 5.341671 19 C 8.191770 11.531994 12.235169 7.952727 9.112600 20 C 3.986147 7.606799 9.483350 4.745818 6.033994 21 C 4.704414 8.679449 10.821091 6.055626 7.003121 22 C 6.078719 9.901812 11.612047 6.936538 7.901561 23 C 6.760750 10.171922 11.197738 6.738420 7.949517 24 C 6.292541 9.279729 9.911156 5.592474 7.110447 25 C 4.975521 7.967001 8.982811 4.463965 6.104105 26 C 5.264974 2.373995 3.622695 2.358612 2.976938 27 C 6.429323 3.622537 2.346878 2.646025 3.597216 28 C 7.599617 4.074954 1.344734 4.030299 4.596830 29 C 7.843136 3.614801 2.351431 4.943917 5.070041 30 C 6.923248 2.342293 3.608099 4.795640 4.648449 31 C 5.599398 1.354713 4.065252 3.684864 3.639249 32 H 8.067297 6.891103 6.626687 4.774069 3.125253 33 H 6.766851 3.347153 4.892587 4.257430 2.133256 34 H 4.128514 4.781990 5.735683 0.974172 3.236083 35 H 2.848596 2.275302 6.230488 3.357360 4.115254 36 H 2.454012 7.228614 10.618508 6.048643 6.864014 37 H 4.432425 8.683285 11.343813 6.556837 7.249565 38 H 6.777508 10.756112 12.651122 7.953402 8.739316 39 H 7.115036 9.725084 9.756114 5.781461 7.442499 40 H 4.914905 7.361441 7.990900 3.628468 5.628332 41 H 6.571788 4.511272 2.587184 2.247396 3.718463 42 H 8.877319 4.500973 2.596279 5.987312 6.031948 43 H 7.362408 2.555053 4.506449 5.765061 5.382055 44 H 4.131458 2.333051 6.145339 3.360447 2.075467 45 H 3.541321 3.867513 6.737415 2.709966 2.045605 46 H 4.208572 4.652427 5.517235 2.615168 5.169212 47 H 3.467435 4.385065 6.609642 3.938028 5.954659 48 H 4.613158 3.475255 4.914443 3.347497 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471101 6.430084 0.000000 9 N 9.126683 11.223854 7.624445 0.000000 10 C 1.320036 1.359443 5.757222 9.913725 0.000000 11 C 2.203451 1.321397 5.648804 11.281650 2.088133 12 C 2.437900 3.601952 3.345345 9.962409 3.474722 13 C 3.300939 4.375597 2.955876 9.968033 4.273120 14 C 4.630124 5.868083 2.474425 10.036910 5.726410 15 C 5.748109 6.878271 3.182440 10.375475 6.760772 16 C 4.755446 6.435870 1.302892 8.885142 6.014333 17 C 6.081166 8.070222 2.305129 7.760293 7.399286 18 C 5.278204 7.382661 1.379640 6.862140 6.585026 19 C 8.204220 10.357500 6.482195 1.159830 9.076446 20 C 5.642573 7.870189 2.463315 5.387535 6.872819 21 C 6.527350 8.778777 3.726325 4.831195 7.719684 22 C 7.234801 9.490191 4.871039 3.508660 8.321121 23 C 7.159169 9.373920 5.079614 2.595308 8.150798 24 C 6.359788 8.525848 4.247545 3.509391 7.349061 25 C 5.550453 7.734990 2.868460 4.832155 6.669672 26 C 3.994936 4.276679 4.420963 11.309318 4.591415 27 C 4.335475 4.331798 5.188051 11.483580 4.666949 28 C 5.397720 4.862278 6.539126 12.798236 5.478715 29 C 6.091534 5.321041 7.209252 13.882931 6.156691 30 C 5.855039 5.272363 6.682163 13.748327 6.099389 31 C 4.875204 4.768926 5.351403 12.526755 5.365534 32 H 2.099246 2.151316 6.390793 9.632782 1.080819 33 H 3.231604 2.148637 6.123379 12.218404 3.147733 34 H 3.263593 5.011584 1.927941 8.129938 4.385395 35 H 5.106356 6.101956 3.316546 10.930952 6.141946 36 H 6.952728 8.968061 3.347873 7.718479 8.259997 37 H 6.892607 9.098721 4.065749 5.634855 8.110357 38 H 8.053209 10.292523 5.827908 3.491085 9.109575 39 H 6.621179 8.673767 4.887689 3.492362 7.488120 40 H 5.162864 7.232295 2.525349 5.645728 6.252532 41 H 4.127758 4.409827 4.938402 10.682811 4.473083 42 H 7.027698 6.027989 8.283981 14.885508 6.964615 43 H 6.654006 5.950346 7.440822 14.657843 6.873050 44 H 3.262285 3.969335 4.037285 10.875564 4.124864 45 H 2.521356 4.195804 2.736949 9.113799 3.755215 46 H 5.644397 6.908406 3.002423 9.651941 6.641789 47 H 6.655786 7.875221 3.486579 10.576230 7.731738 48 H 6.075146 6.861191 4.184982 11.331882 6.939176 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345461 1.553561 0.000000 14 C 4.760686 2.549377 1.563860 0.000000 15 C 5.838843 3.921350 2.560203 1.535514 0.000000 16 C 5.442696 2.967953 2.521245 1.506466 2.487532 17 C 7.220303 4.774705 4.810336 3.917149 4.684115 18 C 6.667109 4.355013 4.256431 3.668952 4.359841 19 C 10.327650 8.891846 8.889479 8.909642 9.277404 20 C 7.370554 5.318446 5.261463 4.931488 5.495294 21 C 8.339254 6.338345 6.492131 6.137620 6.787275 22 C 9.209774 7.409968 7.554241 7.334114 7.902707 23 C 9.212910 7.603455 7.588090 7.528291 7.942784 24 C 8.345585 6.779644 6.570064 6.589326 6.879448 25 C 7.381648 5.594391 5.322443 5.229921 5.568349 26 C 3.218264 2.512376 1.526219 2.538085 3.003634 27 C 3.604319 3.567579 2.533092 3.629272 3.682442 28 C 4.236478 4.702372 3.806422 4.779021 4.685256 29 C 4.540024 5.064190 4.350954 5.133801 5.126506 30 C 4.234084 4.383332 3.849063 4.427636 4.659265 31 C 3.577136 3.107889 2.563009 3.125078 3.625365 32 H 3.131745 4.461319 5.201031 6.635854 7.615262 33 H 1.080481 2.855222 3.537835 4.813281 5.837744 34 H 4.371118 2.654327 1.924554 2.489223 3.077214 35 H 4.873965 2.750370 2.166518 1.092135 2.154568 36 H 8.144377 5.732734 5.869361 4.953831 5.684031 37 H 8.577682 6.487558 6.781243 6.303489 7.067208 38 H 10.037563 8.262313 8.510644 8.263545 8.883159 39 H 8.598893 7.242921 6.914827 7.064624 7.216568 40 H 6.848968 5.128790 4.619427 4.608400 4.789645 41 H 3.910005 3.807473 2.725249 3.871183 3.833242 42 H 5.363548 6.108755 5.433805 6.185483 6.094428 43 H 4.889634 5.066416 4.698340 5.102185 5.372332 44 H 2.734614 1.090390 2.190282 2.808456 4.227279 45 H 3.309233 1.090326 2.180528 2.761528 4.198280 46 H 6.021924 4.220151 2.781449 2.169407 1.092019 47 H 6.795418 4.715573 3.510936 2.171636 1.092362 48 H 5.800462 4.242460 2.824762 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716960 3.034814 2.503556 3.719629 1.400219 22 C 5.972934 4.411656 3.775477 2.453564 2.420869 23 C 6.316495 5.202777 4.266843 1.435478 2.792227 24 C 5.538427 4.939308 3.764781 2.453883 2.420967 25 C 4.155794 3.756608 2.486834 3.720233 1.399825 26 C 3.866635 6.243156 5.748858 10.259918 6.750091 27 C 4.882332 7.241223 6.555604 10.499992 7.365005 28 C 6.138016 8.535040 7.909635 11.835979 8.746550 29 C 6.585708 8.991331 8.551654 12.881155 9.539877 30 C 5.874075 8.213807 7.955395 12.695055 9.080208 31 C 4.527635 6.847965 6.598200 11.452103 7.747501 32 H 6.810105 8.017876 7.115258 8.890758 7.194291 33 H 5.698028 7.609687 7.193103 11.233265 8.048785 34 H 2.454472 4.196849 3.177051 7.072830 3.773560 35 H 2.120030 4.267153 4.329062 9.790261 5.699080 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822900 2.753582 2.729187 4.584795 2.161083 38 H 6.859612 5.077237 4.648684 2.675222 3.403700 39 H 6.179885 5.875672 4.633387 2.675751 3.403951 40 H 3.778458 4.022944 2.686421 4.593757 2.150866 41 H 4.904323 7.144037 6.284346 9.742316 6.906711 42 H 7.650921 10.059151 9.629517 13.899883 10.611807 43 H 6.517578 8.772650 8.654722 13.586578 9.854597 44 H 3.356911 5.096184 4.951627 9.788412 6.059773 45 H 2.578857 3.930226 3.508495 8.030247 4.423016 46 H 2.771847 4.806181 4.202770 8.590943 5.103246 47 H 2.697497 4.501167 4.416755 9.468387 5.611669 48 H 3.440343 5.716550 5.412657 10.250076 6.538708 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006315 9.043042 8.998973 7.905703 6.703374 27 C 8.679775 9.582248 9.339098 8.133351 7.057970 28 C 10.062976 10.965587 10.699711 9.473853 8.422846 29 C 10.818800 11.821093 11.682121 10.511757 9.379266 30 C 10.293924 11.396724 11.420320 10.344059 9.121994 31 C 8.937352 10.064556 10.148268 9.122598 7.868163 32 H 7.952081 8.385359 8.109697 7.361131 6.873209 33 H 9.046264 10.004245 10.066007 9.180772 8.133578 34 H 5.092802 5.979291 5.819177 4.710008 3.527851 35 H 6.793354 8.061481 8.385844 7.534764 6.162479 36 H 2.942575 4.261896 5.272325 5.281334 4.281177 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240184 9.027734 8.652639 7.394148 6.420594 42 H 11.896822 12.887981 12.721027 11.531031 10.420450 43 H 11.021277 12.176246 12.283225 11.253331 9.998537 44 H 6.997128 8.149470 8.469854 7.717800 6.493614 45 H 5.341400 6.429018 6.724745 6.024258 4.851333 46 H 6.461977 7.449105 7.319515 6.159794 4.928322 47 H 6.817002 7.974508 8.117389 7.144846 5.828522 48 H 7.844298 8.946457 8.938401 7.824996 6.542887 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561913 5.495482 6.274091 7.041920 7.094920 33 H 3.048153 3.539595 3.914451 3.897693 3.446148 34 H 3.196837 3.609065 4.993437 5.876957 5.635022 35 H 2.758250 4.039957 4.998499 5.055459 4.099251 36 H 7.296785 8.316400 9.605172 10.031071 9.209053 37 H 8.304764 9.118909 10.487691 11.129106 10.479907 38 H 10.014361 10.598369 11.982572 12.807931 12.337841 39 H 8.132916 8.176167 9.463677 10.594414 10.568317 40 H 5.898921 6.138735 7.481912 8.487269 8.321027 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751994 3.992011 4.927440 4.986599 4.058090 45 H 3.461333 4.469247 5.690130 6.121480 5.430696 46 H 3.332369 3.678457 4.770902 5.476434 5.248622 47 H 4.010332 4.743118 5.667005 5.990328 5.425992 48 H 2.668838 3.205880 3.956878 4.271320 3.876154 31 32 33 34 35 31 C 0.000000 32 H 6.402680 0.000000 33 H 2.984577 4.162574 0.000000 34 H 4.434894 5.021186 4.936275 0.000000 35 H 2.823615 7.125725 4.719633 3.491901 0.000000 36 H 7.845579 8.831628 8.538795 5.237012 5.212243 37 H 9.101220 8.409864 9.218399 5.623265 6.806155 38 H 10.991058 9.131676 10.836245 7.000008 8.928300 39 H 9.423272 7.409151 9.460446 4.996450 8.072327 40 H 7.125172 6.520672 7.560855 2.753186 5.623829 41 H 3.366997 5.156396 4.121517 3.169294 4.522485 42 H 3.386794 7.800774 4.659723 6.930343 6.062782 43 H 2.135572 7.887659 3.963415 6.556609 4.571927 44 H 2.820936 5.160792 2.697725 3.633232 2.563463 45 H 4.113570 4.604314 3.797368 2.539287 3.069953 46 H 4.259113 7.388521 6.178335 2.649069 3.061377 47 H 4.433048 8.585719 6.758490 3.890598 2.512759 48 H 3.077182 7.833863 5.640305 3.743936 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726918 2.457520 0.000000 39 H 6.291719 4.957230 4.303252 0.000000 40 H 4.747341 4.297981 4.956500 2.472231 0.000000 41 H 8.219773 8.790837 10.066166 7.334463 5.456647 42 H 11.095003 12.212180 13.879317 11.572944 9.508761 43 H 9.718824 11.123537 13.085580 11.530007 9.239124 44 H 5.986330 7.000440 8.945730 8.242462 6.075883 45 H 4.835797 5.446904 7.241086 6.598886 4.560866 46 H 5.817056 6.899464 8.476094 6.381056 4.040919 47 H 5.393143 7.007472 8.908402 7.555873 5.157677 48 H 6.714366 8.125948 9.936994 8.086106 5.700444 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474770 5.983522 4.537939 0.000000 45 H 4.538603 7.176635 6.087124 1.772036 0.000000 46 H 3.518035 6.436376 6.083095 4.762108 4.410768 47 H 4.911954 6.909858 6.006485 4.907688 4.852657 48 H 3.563815 5.172617 4.574432 4.424438 4.755957 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729766 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 3126.4891449576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4466893300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000027 0.000014 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3653 732. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2851 2447. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000097 0.000001889 0.000001253 2 9 0.000000525 0.000001778 0.000001217 3 9 -0.000001412 -0.000000470 -0.000000739 4 8 -0.000000471 -0.000000204 -0.000000340 5 7 0.000001456 -0.000000525 0.000000207 6 7 0.000001650 -0.000001225 -0.000000263 7 7 0.000002124 -0.000001313 -0.000000406 8 7 -0.000000150 0.000000414 0.000000204 9 7 -0.000000255 -0.000002996 -0.000002047 10 6 0.000001909 -0.000001576 -0.000000612 11 6 0.000001797 -0.000000501 0.000000044 12 6 0.000001030 0.000000380 0.000000456 13 6 -0.000000144 0.000000349 0.000000200 14 6 -0.000000405 0.000001362 0.000000388 15 6 -0.000001748 0.000001337 0.000000424 16 6 -0.000000373 0.000000910 0.000000684 17 6 0.000000038 0.000001125 0.000000803 18 6 -0.000000057 0.000000462 0.000000043 19 6 0.000000255 -0.000002873 -0.000001335 20 6 -0.000000012 -0.000000383 -0.000000382 21 6 0.000000375 -0.000000469 0.000000112 22 6 0.000000301 -0.000000997 -0.000000496 23 6 -0.000000148 -0.000001625 -0.000001340 24 6 -0.000000552 -0.000001721 -0.000001228 25 6 -0.000000555 -0.000000954 -0.000000840 26 6 -0.000000372 0.000000703 0.000000164 27 6 -0.000001026 -0.000000011 -0.000000014 28 6 -0.000001041 0.000000038 -0.000000209 29 6 -0.000000716 0.000000862 0.000000226 30 6 -0.000000392 0.000001406 0.000001026 31 6 0.000000002 0.000001112 0.000000810 32 1 0.000002246 -0.000002395 -0.000000925 33 1 0.000001756 -0.000000037 0.000000466 34 1 -0.000000474 -0.000000295 -0.000000260 35 1 -0.000000231 0.000001756 0.000001047 36 1 0.000000398 0.000001369 0.000000959 37 1 0.000000878 0.000000055 0.000000257 38 1 0.000000819 -0.000001191 -0.000000506 39 1 -0.000000929 -0.000002177 -0.000001646 40 1 -0.000000964 -0.000000958 -0.000000815 41 1 -0.000001081 -0.000000567 -0.000000630 42 1 -0.000000922 0.000000907 0.000000270 43 1 -0.000000055 0.000001975 0.000001173 44 1 0.000001379 0.000000780 0.000000865 45 1 0.000001173 0.000000237 0.000000417 46 1 -0.000001949 0.000000811 0.000000051 47 1 -0.000001935 0.000001921 0.000000696 48 1 -0.000001836 0.000001528 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002996 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000348 RMS 0.000000083 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 DE= -2.36D-10 DEPred=-3.52D-10 R= 6.68D-01 Trust test= 6.68D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00141 0.00253 0.00316 0.00517 Eigenvalues --- 0.00707 0.00998 0.01229 0.01254 0.01423 Eigenvalues --- 0.01605 0.01808 0.01845 0.01939 0.01962 Eigenvalues --- 0.02024 0.02085 0.02110 0.02135 0.02164 Eigenvalues --- 0.02209 0.02223 0.02230 0.02292 0.02364 Eigenvalues --- 0.02428 0.02487 0.02617 0.02802 0.02880 Eigenvalues --- 0.03006 0.03371 0.03968 0.04267 0.04456 Eigenvalues --- 0.04770 0.04916 0.04947 0.05407 0.05481 Eigenvalues --- 0.05527 0.05887 0.06282 0.06876 0.07567 Eigenvalues --- 0.08084 0.08567 0.08964 0.09110 0.11800 Eigenvalues --- 0.12367 0.13200 0.13449 0.14034 0.14468 Eigenvalues --- 0.14799 0.14974 0.15343 0.15514 0.15712 Eigenvalues --- 0.15807 0.15990 0.16024 0.16535 0.17230 Eigenvalues --- 0.17679 0.18601 0.19799 0.20337 0.20463 Eigenvalues --- 0.21156 0.21550 0.21812 0.22319 0.22692 Eigenvalues --- 0.22850 0.23109 0.23915 0.24355 0.24525 Eigenvalues --- 0.25170 0.25904 0.26445 0.27549 0.28187 Eigenvalues --- 0.28483 0.29109 0.30129 0.30836 0.31382 Eigenvalues --- 0.31735 0.32072 0.32864 0.34052 0.34326 Eigenvalues --- 0.34508 0.34597 0.34793 0.35076 0.35213 Eigenvalues --- 0.35298 0.35404 0.35478 0.35582 0.35611 Eigenvalues --- 0.35700 0.35899 0.36361 0.36426 0.37092 Eigenvalues --- 0.37303 0.38036 0.38401 0.39772 0.41038 Eigenvalues --- 0.41464 0.42197 0.42512 0.44104 0.44772 Eigenvalues --- 0.45358 0.45923 0.46564 0.46908 0.47303 Eigenvalues --- 0.47984 0.48528 0.48685 0.50437 0.51238 Eigenvalues --- 0.51743 0.52437 0.52993 0.54197 0.59453 Eigenvalues --- 0.62850 0.64002 1.26501 Eigenvalue 1 is 2.43D-08 Eigenvector: D7 D6 D5 D76 D66 1 0.33625 0.30886 0.28561 0.22898 -0.21196 D64 D68 D75 D74 D29 1 -0.20639 -0.18356 0.17045 0.16228 0.12759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 146 145 144 143 142 RFO step: Lambda=-4.10643744D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.55551 0.04768 -0.02050 0.44604 -0.02873 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.741315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992859 7.927280 6.676630 2 9 0 -2.008224 10.811948 2.835782 3 9 0 2.410659 9.471203 -0.001260 4 8 0 1.072977 8.393588 4.469790 5 7 0 1.117551 11.168675 5.085039 6 7 0 2.150449 10.905469 5.917292 7 7 0 2.702054 12.547934 4.464158 8 7 0 -0.511184 7.358217 6.486009 9 7 0 3.789587 4.282696 11.979344 10 6 0 3.071507 11.757101 5.506354 11 6 0 1.466657 12.143174 4.227407 12 6 0 -0.104996 10.395915 5.144844 13 6 0 -0.064651 9.168953 4.192748 14 6 0 -1.365121 8.318996 4.371658 15 6 0 -1.373242 7.103712 3.433137 16 6 0 -1.499121 7.858974 5.799896 17 6 0 -2.209178 7.235636 8.040167 18 6 0 -0.890793 7.007294 7.765131 19 6 0 2.997881 4.745068 11.268977 20 6 0 0.109872 6.429483 8.681382 21 6 0 -0.108309 6.399049 10.064164 22 6 0 0.832873 5.844358 10.916446 23 6 0 2.017656 5.316966 10.389950 24 6 0 2.251521 5.349746 9.010912 25 6 0 1.300902 5.903259 8.167527 26 6 0 0.061711 9.652644 2.750729 27 6 0 1.187201 9.326288 1.996236 28 6 0 1.312103 9.800863 0.700744 29 6 0 0.351372 10.601327 0.105447 30 6 0 -0.777132 10.933110 0.846795 31 6 0 -0.900392 10.457865 2.141101 32 1 0 4.041853 11.814106 5.978951 33 1 0 0.798846 12.522206 3.467274 34 1 0 0.906315 7.948052 5.319927 35 1 0 -2.219945 8.956325 4.135336 36 1 0 -2.757659 7.021964 8.945387 37 1 0 -1.011547 6.826221 10.485627 38 1 0 0.658281 5.826251 11.986005 39 1 0 3.170392 4.941389 8.606020 40 1 0 1.475851 5.925020 7.098396 41 1 0 1.960876 8.706617 2.429095 42 1 0 0.483681 10.955167 -0.909703 43 1 0 -1.560764 11.556253 0.432850 44 1 0 -0.945950 11.045306 4.899816 45 1 0 -0.211062 10.061058 6.177041 46 1 0 -0.493667 6.482373 3.614224 47 1 0 -2.269501 6.501836 3.599628 48 1 0 -1.364695 7.426075 2.389547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903359 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649581 4.244084 4.789669 0.000000 5 N 5.471313 3.867412 5.515793 2.842820 0.000000 6 N 5.991645 5.176776 6.095415 3.092855 1.352332 7 N 7.660124 5.277497 5.430575 4.462344 2.190548 8 N 2.553210 5.243429 7.422030 2.765266 4.374367 9 N 9.348975 12.643198 13.128477 8.981804 10.103857 10 C 7.267297 5.816265 5.999654 4.047444 2.083674 11 C 6.607551 3.972855 5.090402 3.777979 1.344267 12 C 4.096373 3.021114 5.802241 2.419222 1.447535 13 C 4.035570 2.884141 4.879366 1.404329 2.488508 14 C 2.848836 2.997884 5.891222 2.441212 3.846198 15 C 3.717751 3.809337 5.631873 2.953373 5.045468 16 C 1.733372 4.214880 7.179072 2.944603 4.279266 17 C 1.718069 6.317912 9.539664 4.986080 5.938746 18 C 2.539664 6.326336 8.791317 4.078907 5.341670 19 C 8.191770 11.531995 12.235171 7.952729 9.112599 20 C 3.986147 7.606798 9.483351 4.745818 6.033991 21 C 4.704414 8.679451 10.821095 6.055629 7.003125 22 C 6.078720 9.901814 11.612050 6.936541 7.901563 23 C 6.760750 10.171921 11.197739 6.738421 7.949514 24 C 6.292542 9.279726 9.911154 5.592471 7.110437 25 C 4.975522 7.966997 8.982809 4.463961 6.104094 26 C 5.264976 2.373995 3.622695 2.358612 2.976937 27 C 6.429324 3.622536 2.346878 2.646025 3.597214 28 C 7.599619 4.074954 1.344734 4.030299 4.596825 29 C 7.843140 3.614801 2.351431 4.943917 5.070035 30 C 6.923252 2.342293 3.608099 4.795640 4.648443 31 C 5.599401 1.354713 4.065252 3.684863 3.639246 32 H 8.067301 6.891101 6.626682 4.774069 3.125253 33 H 6.766855 3.347149 4.892574 4.257426 2.133256 34 H 4.128514 4.781989 5.735684 0.974172 3.236079 35 H 2.848597 2.275303 6.230490 3.357360 4.115253 36 H 2.454012 7.228617 10.618510 6.048643 6.864018 37 H 4.432424 8.683289 11.343818 6.556842 7.249574 38 H 6.777508 10.756115 12.651127 7.953407 8.739323 39 H 7.115037 9.725080 9.756109 5.781455 7.442483 40 H 4.914906 7.361436 7.990895 3.628458 5.628314 41 H 6.571789 4.511271 2.587184 2.247396 3.718463 42 H 8.877324 4.500973 2.596279 5.987312 6.031941 43 H 7.362413 2.555052 4.506449 5.765061 5.382048 44 H 4.131463 2.333049 6.145337 3.360446 2.075467 45 H 3.541326 3.867511 6.737414 2.709966 2.045605 46 H 4.208569 4.652427 5.517239 2.615169 5.169212 47 H 3.467431 4.385064 6.609646 3.938028 5.954658 48 H 4.613156 3.475255 4.914448 3.347497 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471098 6.430081 0.000000 9 N 9.126684 11.223854 7.624447 0.000000 10 C 1.320036 1.359443 5.757219 9.913726 0.000000 11 C 2.203451 1.321397 5.648800 11.281650 2.088133 12 C 2.437900 3.601951 3.345343 9.962410 3.474722 13 C 3.300940 4.375595 2.955875 9.968035 4.273120 14 C 4.630125 5.868082 2.474426 10.036912 5.726409 15 C 5.748110 6.878269 3.182442 10.375479 6.760772 16 C 4.755447 6.435870 1.302892 8.885143 6.014333 17 C 6.081169 8.070226 2.305129 7.760293 7.399290 18 C 5.278203 7.382660 1.379640 6.862141 6.585026 19 C 8.204219 10.357499 6.482197 1.159830 9.076445 20 C 5.642570 7.870186 2.463315 5.387536 6.872816 21 C 6.527355 8.778781 3.726327 4.831196 7.719688 22 C 7.234804 9.490194 4.871040 3.508660 8.321124 23 C 7.159166 9.373916 5.079615 2.595309 8.150794 24 C 6.359777 8.525835 4.247545 3.509391 7.349048 25 C 5.550440 7.734977 2.868460 4.832155 6.669659 26 C 3.994936 4.276676 4.420963 11.309320 4.591414 27 C 4.335475 4.331793 5.188051 11.483583 4.666947 28 C 5.397717 4.862268 6.539127 12.798238 5.478709 29 C 6.091529 5.321029 7.209253 13.882934 6.156683 30 C 5.855035 5.272353 6.682164 13.748329 6.099383 31 C 4.875202 4.768920 5.351404 12.526756 5.365531 32 H 2.099246 2.151316 6.390791 9.632782 1.080819 33 H 3.231603 2.148637 6.123375 12.218404 3.147733 34 H 3.263591 5.011580 1.927940 8.129940 4.385392 35 H 5.106356 6.101955 3.316546 10.930953 6.141946 36 H 6.952732 8.968066 3.347873 7.718478 8.260002 37 H 6.892616 9.098732 4.065751 5.634856 8.110368 38 H 8.053216 10.292532 5.827910 3.491086 9.109584 39 H 6.621162 8.673747 4.887689 3.492362 7.488099 40 H 5.162844 7.232274 2.525348 5.645728 6.252511 41 H 4.127760 4.409823 4.938402 10.682814 4.473083 42 H 7.027692 6.027974 8.283982 14.885510 6.964606 43 H 6.654000 5.950335 7.440824 14.657844 6.873042 44 H 3.262284 3.969335 4.037283 10.875565 4.124864 45 H 2.521356 4.195804 2.736948 9.113801 3.755216 46 H 5.644399 6.908404 3.002425 9.651947 6.641790 47 H 6.655787 7.875219 3.486583 10.576236 7.731738 48 H 6.075146 6.861188 4.184983 11.331886 6.939176 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345459 1.553561 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838841 3.921350 2.560203 1.535514 0.000000 16 C 5.442695 2.967954 2.521245 1.506466 2.487532 17 C 7.220307 4.774708 4.810337 3.917150 4.684113 18 C 6.667108 4.355013 4.256431 3.668952 4.359842 19 C 10.327648 8.891846 8.889481 8.909644 9.277408 20 C 7.370551 5.318445 5.261463 4.931489 5.495297 21 C 8.339258 6.338349 6.492134 6.137622 6.787277 22 C 9.209777 7.409970 7.554243 7.334116 7.902710 23 C 9.212906 7.603454 7.588090 7.528293 7.942788 24 C 8.345574 6.779638 6.570061 6.589327 6.879454 25 C 7.381636 5.594383 5.322439 5.229922 5.568355 26 C 3.218259 2.512375 1.526219 2.538085 3.003634 27 C 3.604313 3.567578 2.533092 3.629272 3.682444 28 C 4.236468 4.702370 3.806423 4.779023 4.685260 29 C 4.540012 5.064187 4.350954 5.133804 5.126512 30 C 4.234074 4.383328 3.849062 4.427638 4.659270 31 C 3.577130 3.107887 2.563009 3.125079 3.625367 32 H 3.131745 4.461319 5.201032 6.635854 7.615263 33 H 1.080481 2.855221 3.537831 4.813277 5.837739 34 H 4.371113 2.654324 1.924553 2.489224 3.077217 35 H 4.873963 2.750370 2.166518 1.092135 2.154567 36 H 8.144382 5.732738 5.869363 4.953831 5.684029 37 H 8.577691 6.487566 6.781248 6.303491 7.067208 38 H 10.037571 8.262319 8.510649 8.263547 8.883161 39 H 8.598876 7.242911 6.914822 7.064625 7.216576 40 H 6.848949 5.128777 4.619420 4.608400 4.789652 41 H 3.910000 3.807473 2.725250 3.871183 3.833242 42 H 5.363535 6.108752 5.433806 6.185487 6.094434 43 H 4.889623 5.066412 4.698339 5.102188 5.372337 44 H 2.734615 1.090390 2.190282 2.808455 4.227279 45 H 3.309233 1.090326 2.180529 2.761528 4.198281 46 H 6.021921 4.220151 2.781449 2.169406 1.092019 47 H 6.795415 4.715572 3.510935 2.171636 1.092362 48 H 5.800458 4.242459 2.824761 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735004 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716961 3.034814 2.503557 3.719629 1.400220 22 C 5.972935 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538427 4.939308 3.764781 2.453884 2.420967 25 C 4.155794 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243158 5.748858 10.259919 6.750091 27 C 4.882333 7.241224 6.555605 10.499994 7.365005 28 C 6.138018 8.535042 7.909636 11.835981 8.746550 29 C 6.585710 8.991334 8.551656 12.881156 9.539878 30 C 5.874078 8.213810 7.955396 12.695056 9.080208 31 C 4.527636 6.847968 6.598200 11.452105 7.747501 32 H 6.810105 8.017880 7.115258 8.890757 7.194288 33 H 5.698027 7.609690 7.193102 11.233263 8.048782 34 H 2.454471 4.196849 3.177050 7.072832 3.773560 35 H 2.120030 4.267153 4.329062 9.790262 5.699080 36 H 3.489787 1.079773 2.208711 6.611321 2.939977 37 H 4.822901 2.753582 2.729187 4.584796 2.161083 38 H 6.859613 5.077236 4.648685 2.675222 3.403700 39 H 6.179885 5.875673 4.633388 2.675751 3.403951 40 H 3.778458 4.022945 2.686421 4.593757 2.150866 41 H 4.904323 7.144037 6.284346 9.742318 6.906710 42 H 7.650924 10.059154 9.629519 13.899885 10.611808 43 H 6.517581 8.772654 8.654724 13.586579 9.854597 44 H 3.356912 5.096189 4.951628 9.788412 6.059771 45 H 2.578858 3.930231 3.508495 8.030247 4.423015 46 H 2.771846 4.806179 4.202771 8.590948 5.103249 47 H 2.697496 4.501165 4.416757 9.468393 5.611673 48 H 3.440342 5.716549 5.412658 10.250080 6.538711 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006318 9.043045 8.998973 7.905700 6.703371 27 C 8.679778 9.582251 9.339098 8.133348 7.057966 28 C 10.062979 10.965589 10.699712 9.473851 8.422843 29 C 10.818803 11.821096 11.682122 10.511755 9.379264 30 C 10.293927 11.396726 11.420320 10.344056 9.121992 31 C 8.937355 10.064558 10.148268 9.122595 7.868160 32 H 7.952086 8.385363 8.109693 7.361117 6.873194 33 H 9.046267 10.004248 10.066003 9.180762 8.133566 34 H 5.092805 5.979293 5.819177 4.710005 3.527847 35 H 6.793355 8.061482 8.385844 7.534764 6.162478 36 H 2.942574 4.261895 5.272325 5.281334 4.281178 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240187 9.027737 8.652639 7.394145 6.420590 42 H 11.896825 12.887983 12.721028 11.531029 10.420448 43 H 11.021279 12.176248 12.283225 11.253329 9.998535 44 H 6.997131 8.149473 8.469853 7.717794 6.493607 45 H 5.341404 6.429021 6.724744 6.024251 4.851325 46 H 6.461979 7.449109 7.319520 6.159801 4.928328 47 H 6.817004 7.974511 8.117395 7.144855 5.828531 48 H 7.844300 8.946460 8.938405 7.825001 6.542891 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561913 5.495480 6.274086 7.041913 7.094913 33 H 3.048146 3.539586 3.914438 3.897678 3.446134 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758251 4.039959 4.998502 5.055463 4.099254 36 H 7.296787 8.316401 9.605174 10.031074 9.209057 37 H 8.304769 9.118914 10.487696 11.129111 10.479912 38 H 10.014365 10.598373 11.982576 12.807935 12.337845 39 H 8.132911 8.176162 9.463673 10.594410 10.568312 40 H 5.898914 6.138729 7.481907 8.487264 8.321022 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992009 4.927438 4.986596 4.058086 45 H 3.461332 4.469246 5.690128 6.121477 5.430693 46 H 3.332369 3.678458 4.770905 5.476439 5.248625 47 H 4.010332 4.743119 5.667009 5.990334 5.425996 48 H 2.668838 3.205881 3.956882 4.271326 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402677 0.000000 33 H 2.984568 4.162574 0.000000 34 H 4.434894 5.021184 4.936270 0.000000 35 H 2.823617 7.125724 4.719631 3.491900 0.000000 36 H 7.845582 8.831632 8.538800 5.237012 5.212243 37 H 9.101225 8.409874 9.218408 5.623269 6.806156 38 H 10.991062 9.131685 10.836252 7.000011 8.928301 39 H 9.423267 7.409128 9.460429 4.996446 8.072326 40 H 7.125166 6.520649 7.560837 2.753177 5.623828 41 H 3.366997 5.156397 4.121510 3.169295 4.522485 42 H 3.386795 7.800765 4.659707 6.930343 6.062787 43 H 2.135572 7.887651 3.963401 6.556608 4.571931 44 H 2.820934 5.160791 2.697725 3.633230 2.563462 45 H 4.113568 4.604314 3.797368 2.539285 3.069952 46 H 4.259114 7.388522 6.178330 2.649073 3.061377 47 H 4.433049 8.585720 6.758485 3.890601 2.512758 48 H 3.077183 7.833863 5.640298 3.743938 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726916 2.457520 0.000000 39 H 6.291720 4.957230 4.303252 0.000000 40 H 4.747343 4.297981 4.956500 2.472231 0.000000 41 H 8.219774 8.790841 10.066171 7.334458 5.456639 42 H 11.095006 12.212184 13.879322 11.572940 9.508757 43 H 9.718828 11.123541 13.085583 11.530003 9.239120 44 H 5.986335 7.000447 8.945735 8.242452 6.075871 45 H 4.835802 5.446912 7.241092 6.598877 4.560853 46 H 5.817054 6.899464 8.476096 6.381065 4.040928 47 H 5.393141 7.007471 8.908403 7.555884 5.157689 48 H 6.714364 8.125949 9.936996 8.086112 5.700450 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474770 5.983517 4.537934 0.000000 45 H 4.538604 7.176632 6.087120 1.772035 0.000000 46 H 3.518035 6.436382 6.083099 4.762107 4.410769 47 H 4.911954 6.909865 6.006490 4.907687 4.852658 48 H 3.563814 5.172624 4.574438 4.424436 4.755956 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729766 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4893161485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4468605028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000000 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3277 3014. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3660 3483. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000256 0.000001807 0.000001072 2 9 0.000000442 0.000001786 0.000001245 3 9 -0.000001546 -0.000000457 -0.000000644 4 8 -0.000000462 -0.000000289 -0.000000237 5 7 0.000001587 -0.000000351 0.000000146 6 7 0.000001717 -0.000001284 -0.000000246 7 7 0.000001988 -0.000001359 -0.000000263 8 7 -0.000000271 0.000000401 0.000000152 9 7 -0.000000190 -0.000002991 -0.000002006 10 6 0.000001935 -0.000001639 -0.000000677 11 6 0.000001976 -0.000000398 0.000000065 12 6 0.000000806 0.000000260 0.000000465 13 6 -0.000000051 0.000000391 0.000000234 14 6 -0.000000417 0.000001174 0.000000785 15 6 -0.000001614 0.000001404 0.000000424 16 6 -0.000000528 0.000001198 0.000000598 17 6 0.000000250 0.000001287 0.000000851 18 6 -0.000000108 0.000000285 0.000000271 19 6 -0.000000039 -0.000002588 -0.000001603 20 6 -0.000000034 -0.000000347 -0.000000199 21 6 0.000000464 -0.000000438 -0.000000115 22 6 0.000000427 -0.000001069 -0.000000699 23 6 -0.000000060 -0.000001795 -0.000001137 24 6 -0.000000657 -0.000001698 -0.000001186 25 6 -0.000000506 -0.000001066 -0.000000708 26 6 -0.000000365 0.000000622 0.000000289 27 6 -0.000000776 -0.000000068 -0.000000203 28 6 -0.000001051 0.000000104 -0.000000204 29 6 -0.000000720 0.000000796 0.000000262 30 6 -0.000000287 0.000001352 0.000000914 31 6 -0.000000167 0.000001330 0.000000714 32 1 0.000002221 -0.000002357 -0.000000943 33 1 0.000001711 0.000000017 0.000000435 34 1 -0.000000403 -0.000000347 -0.000000355 35 1 -0.000000308 0.000001816 0.000001010 36 1 0.000000394 0.000001380 0.000000955 37 1 0.000000881 0.000000095 0.000000277 38 1 0.000000831 -0.000001145 -0.000000500 39 1 -0.000001014 -0.000002269 -0.000001666 40 1 -0.000000962 -0.000001002 -0.000000862 41 1 -0.000001065 -0.000000522 -0.000000614 42 1 -0.000000970 0.000000855 0.000000308 43 1 -0.000000054 0.000001912 0.000001162 44 1 0.000001315 0.000000908 0.000000822 45 1 0.000001238 0.000000158 0.000000469 46 1 -0.000001998 0.000000800 0.000000021 47 1 -0.000001970 0.000001860 0.000000687 48 1 -0.000001846 0.000001478 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002991 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000227 RMS 0.000000056 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 DE= -1.32D-11 DEPred=-7.74D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00000 0.00116 0.00289 0.00331 Eigenvalues --- 0.00396 0.00655 0.00829 0.01010 0.01051 Eigenvalues --- 0.01405 0.01498 0.01650 0.01813 0.01844 Eigenvalues --- 0.01883 0.01944 0.01974 0.02014 0.02125 Eigenvalues --- 0.02155 0.02187 0.02203 0.02222 0.02263 Eigenvalues --- 0.02329 0.02340 0.02376 0.02445 0.02697 Eigenvalues --- 0.02846 0.02887 0.03519 0.03911 0.04141 Eigenvalues --- 0.04484 0.04682 0.04800 0.05049 0.05372 Eigenvalues --- 0.05462 0.05727 0.06058 0.06511 0.06817 Eigenvalues --- 0.07373 0.07602 0.08334 0.08711 0.10869 Eigenvalues --- 0.11284 0.11713 0.12760 0.13373 0.13843 Eigenvalues --- 0.14088 0.14366 0.14772 0.15081 0.15215 Eigenvalues --- 0.15454 0.15821 0.15936 0.15988 0.16145 Eigenvalues --- 0.16733 0.17596 0.18167 0.19080 0.20373 Eigenvalues --- 0.20864 0.21074 0.21279 0.21895 0.22282 Eigenvalues --- 0.22482 0.22558 0.23309 0.23630 0.23950 Eigenvalues --- 0.24674 0.25300 0.26054 0.26618 0.26773 Eigenvalues --- 0.27378 0.27821 0.28908 0.29163 0.30002 Eigenvalues --- 0.30398 0.31394 0.32225 0.32561 0.33443 Eigenvalues --- 0.34145 0.34313 0.34557 0.34695 0.34858 Eigenvalues --- 0.35167 0.35314 0.35336 0.35500 0.35518 Eigenvalues --- 0.35638 0.35743 0.36076 0.36112 0.36293 Eigenvalues --- 0.36630 0.37271 0.38119 0.38960 0.39689 Eigenvalues --- 0.40470 0.41920 0.42323 0.43082 0.43833 Eigenvalues --- 0.44529 0.45467 0.45860 0.46449 0.47004 Eigenvalues --- 0.47672 0.47975 0.48245 0.49078 0.50347 Eigenvalues --- 0.51700 0.52638 0.53101 0.54793 0.59036 Eigenvalues --- 0.61494 0.64498 1.24966 Eigenvalue 1 is 3.21D-13 Eigenvector: D65 D67 D63 D76 D66 1 -0.30771 -0.28275 -0.25834 0.19460 -0.19097 D61 D60 D75 D68 D62 1 -0.18569 -0.17264 0.16920 -0.16602 -0.16338 Eigenvalue 2 is 4.73D-06 Eigenvector: D65 D63 D35 D33 D67 1 -0.22730 -0.22367 0.21494 0.20476 -0.20310 D34 D38 D36 D50 D76 1 0.19263 0.18636 0.17618 -0.17559 0.16620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 147 146 145 144 143 RFO step: Lambda=-1.90285869D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.38233 0.46447 0.02896 -0.07304 0.19727 Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 -0.00001 -0.00001 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 -0.00001 -0.00001 2.95526 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64393 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 -0.00001 -0.00001 2.25582 A6 1.78829 0.00000 0.00000 -0.00001 -0.00001 1.78828 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00904 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 -0.00001 -0.00001 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93121 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89718 0.00000 0.00000 0.00001 0.00001 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 -0.00001 -0.00001 1.94402 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00001 0.00001 1.88992 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14618 A41 2.15218 0.00000 0.00000 0.00000 -0.00001 2.15217 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09835 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08799 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14138 A85 3.14200 0.00000 0.00000 -0.00001 -0.00001 3.14199 D1 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D2 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D3 0.00809 0.00000 0.00000 0.00001 0.00001 0.00810 D4 -3.11299 0.00000 0.00000 0.00000 0.00000 -3.11299 D5 1.26203 0.00000 0.00000 -0.00001 -0.00001 1.26202 D6 -0.85159 0.00000 0.00000 -0.00001 0.00000 -0.85160 D7 -2.95250 0.00000 0.00000 -0.00001 0.00000 -2.95250 D8 0.00515 0.00000 0.00000 -0.00001 -0.00001 0.00514 D9 3.08652 0.00000 0.00000 -0.00002 -0.00002 3.08651 D10 -0.00620 0.00000 0.00000 0.00001 0.00001 -0.00619 D11 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D12 -3.08116 0.00000 0.00000 0.00002 0.00002 -3.08114 D13 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2.04322 0.00000 0.00000 0.00001 0.00001 2.04323 D51 -1.06631 0.00000 0.00000 0.00000 0.00000 -1.06631 D52 -2.13122 0.00000 0.00000 0.00001 0.00001 -2.13121 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00677 0.00000 0.00000 -0.00002 -0.00002 1.00676 D55 3.10332 0.00000 0.00000 -0.00002 -0.00002 3.10330 D56 -1.08922 0.00000 0.00000 -0.00001 -0.00002 -1.08923 D57 -1.13180 0.00000 0.00000 -0.00001 -0.00001 -1.13182 D58 0.96474 0.00000 0.00000 -0.00001 -0.00002 0.96473 D59 3.05539 0.00000 0.00000 -0.00001 -0.00001 3.05538 D60 3.08473 0.00000 0.00000 -0.00002 -0.00002 3.08471 D61 -1.10191 0.00000 0.00000 -0.00002 -0.00002 -1.10193 D62 0.98874 0.00000 0.00000 -0.00002 -0.00002 0.98872 D63 2.36958 0.00000 0.00000 -0.00004 -0.00004 2.36954 D64 -0.78748 0.00000 0.00000 -0.00003 -0.00003 -0.78751 D65 -1.76475 0.00000 0.00000 -0.00005 -0.00005 -1.76480 D66 1.36137 0.00000 0.00000 -0.00003 -0.00003 1.36134 D67 0.30956 0.00000 0.00000 -0.00005 -0.00005 0.30951 D68 -2.84751 0.00000 0.00000 -0.00003 -0.00003 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13769 0.00000 0.00000 -0.00002 -0.00002 3.13767 D71 3.10436 0.00000 0.00000 0.00001 0.00001 3.10437 D72 -0.02649 0.00000 0.00000 -0.00001 -0.00001 -0.02649 D73 2.83206 0.00000 0.00000 0.00001 0.00001 2.83207 D74 -0.30737 0.00000 0.00000 0.00002 0.00002 -0.30736 D75 -0.32078 0.00000 0.00000 0.00003 0.00003 -0.32075 D76 2.82298 0.00000 0.00000 0.00004 0.00003 2.82301 D77 3.13245 0.00000 0.00000 0.00001 0.00001 3.13246 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11167 D81 -3.13609 0.00000 0.00000 -0.00001 -0.00001 -3.13610 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 -0.00001 -0.00001 0.00762 D84 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13919 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 0.00001 0.00001 -3.11593 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 -0.00001 -0.00001 3.13808 D90 0.00049 0.00000 0.00000 -0.00001 -0.00001 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00001 3.14149 D94 0.00300 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13516 0.00000 0.00000 -0.00001 -0.00001 -3.13517 D99 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D100 0.00331 0.00000 0.00000 -0.00001 -0.00001 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 -0.00002 -0.00002 -0.02232 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00001 0.00001 0.00018 D121 3.13180 0.00000 0.00000 0.00002 0.00002 3.13181 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00001 0.00001 -0.00871 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13978 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 0.000022 0.000004 NO Predicted change in Energy=-6.690093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992846 7.927341 6.676657 2 9 0 -2.008237 10.811932 2.835764 3 9 0 2.410669 9.471191 -0.001244 4 8 0 1.072973 8.393613 4.469810 5 7 0 1.117534 11.168690 5.085041 6 7 0 2.150435 10.905483 5.917294 7 7 0 2.702044 12.547927 4.464133 8 7 0 -0.511189 7.358208 6.486007 9 7 0 3.789582 4.282703 11.979357 10 6 0 3.071495 11.757103 5.506336 11 6 0 1.466643 12.143180 4.227397 12 6 0 -0.105015 10.395932 5.144844 13 6 0 -0.064656 9.168966 4.192757 14 6 0 -1.365121 8.319005 4.371666 15 6 0 -1.373220 7.103721 3.433149 16 6 0 -1.499125 7.858985 5.799904 17 6 0 -2.209170 7.235662 8.040181 18 6 0 -0.890794 7.007287 7.765131 19 6 0 2.997885 4.745054 11.268968 20 6 0 0.109869 6.429462 8.681376 21 6 0 -0.108312 6.399021 10.064156 22 6 0 0.832872 5.844326 10.916435 23 6 0 2.017656 5.316943 10.389940 24 6 0 2.251520 5.349729 9.010904 25 6 0 1.300898 5.903240 8.167518 26 6 0 0.061710 9.652648 2.750734 27 6 0 1.187204 9.326284 1.996247 28 6 0 1.312110 9.800852 0.700754 29 6 0 0.351382 10.601314 0.105449 30 6 0 -0.777125 10.933099 0.846791 31 6 0 -0.900392 10.457863 2.141097 32 1 0 4.041849 11.814098 5.978918 33 1 0 0.798831 12.522205 3.467262 34 1 0 0.906313 7.948085 5.319949 35 1 0 -2.219947 8.956328 4.135331 36 1 0 -2.757644 7.022008 8.945409 37 1 0 -1.011549 6.826195 10.485619 38 1 0 0.658282 5.826216 11.985995 39 1 0 3.170394 4.941382 8.606010 40 1 0 1.475850 5.925014 7.098388 41 1 0 1.960877 8.706619 2.429115 42 1 0 0.483693 10.955149 -0.909703 43 1 0 -1.560758 11.556234 0.432836 44 1 0 -0.945965 11.045319 4.899793 45 1 0 -0.211090 10.061085 6.177045 46 1 0 -0.493630 6.482403 3.614235 47 1 0 -2.269465 6.501824 3.599646 48 1 0 -1.364683 7.426081 2.389557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903344 0.000000 3 F 8.727875 5.419680 0.000000 4 O 4.649566 4.244082 4.789668 0.000000 5 N 5.471272 3.867424 5.515794 2.842806 0.000000 6 N 5.991602 5.176788 6.095409 3.092835 1.352334 7 N 7.660082 5.277501 5.430543 4.462312 2.190546 8 N 2.553210 5.243438 7.422020 2.765264 4.374382 9 N 9.348976 12.643214 13.128465 8.981807 10.103873 10 C 7.267253 5.816269 5.999626 4.047412 2.083670 11 C 6.607512 3.972865 5.090394 3.777961 1.344269 12 C 4.096335 3.021120 5.802243 2.419216 1.447535 13 C 4.035553 2.884143 4.879367 1.404325 2.488502 14 C 2.848838 2.997879 5.891218 2.441208 3.846190 15 C 3.717779 3.809324 5.631854 2.953362 5.045451 16 C 1.733371 4.214881 7.179067 2.944599 4.279262 17 C 1.718070 6.317915 9.539655 4.986067 5.938731 18 C 2.539665 6.326348 8.791306 4.078900 5.341680 19 C 8.191772 11.532009 12.235149 7.952725 9.112616 20 C 3.986149 7.606813 9.483337 4.745814 6.034012 21 C 4.704408 8.679468 10.821080 6.055621 7.003145 22 C 6.078716 9.901831 11.612033 6.936533 7.901585 23 C 6.760753 10.171937 11.197720 6.738417 7.949536 24 C 6.292549 9.279739 9.911134 5.592472 7.110459 25 C 4.975529 7.967010 8.982791 4.463962 6.104118 26 C 5.264966 2.373995 3.622695 2.358610 2.976934 27 C 6.429315 3.622538 2.346878 2.646023 3.597215 28 C 7.599613 4.074955 1.344733 4.030297 4.596826 29 C 7.843135 3.614800 2.351431 4.943914 5.070033 30 C 6.923246 2.342292 3.608098 4.795635 4.648440 31 C 5.599394 1.354713 4.065252 3.684861 3.639245 32 H 8.067259 6.891103 6.626636 4.774030 3.125250 33 H 6.766817 3.347156 4.892569 4.257408 2.133256 34 H 4.128502 4.781987 5.735681 0.974171 3.236061 35 H 2.848601 2.275294 6.230484 3.357357 4.115249 36 H 2.454013 7.228617 10.618500 6.048629 6.863994 37 H 4.432409 8.683304 11.343803 6.556828 7.249586 38 H 6.777502 10.756134 12.651110 7.953398 8.739342 39 H 7.115046 9.725088 9.756083 5.781455 7.442501 40 H 4.914918 7.361441 7.990871 3.628459 5.628330 41 H 6.571777 4.511272 2.587185 2.247394 3.718462 42 H 8.877319 4.500972 2.596279 5.987309 6.031940 43 H 7.362408 2.555051 4.506447 5.765056 5.382049 44 H 4.131435 2.333047 6.145326 3.360437 2.075468 45 H 3.541277 3.867515 6.737422 2.709970 2.045606 46 H 4.208605 4.652406 5.517200 2.615144 5.169179 47 H 3.467474 4.385064 6.609629 3.938012 5.954645 48 H 4.613177 3.475234 4.914437 3.347497 5.237763 6 7 8 9 10 6 N 0.000000 7 N 2.261321 0.000000 8 N 4.471111 6.430088 0.000000 9 N 9.126698 11.223870 7.624451 0.000000 10 C 1.320036 1.359442 5.757227 9.913743 0.000000 11 C 2.203455 1.321393 5.648814 11.281667 2.088130 12 C 2.437903 3.601948 3.345365 9.962431 3.474720 13 C 3.300931 4.375575 2.955881 9.968042 4.273100 14 C 4.630115 5.868063 2.474423 10.036915 5.726391 15 C 5.748088 6.878233 3.182421 10.375468 6.760736 16 C 4.755440 6.435859 1.302894 8.885148 6.014322 17 C 6.081150 8.070211 2.305128 7.760290 7.399271 18 C 5.278211 7.382667 1.379639 6.862141 6.585032 19 C 8.204235 10.357516 6.482198 1.159830 9.076463 20 C 5.642590 7.870205 2.463316 5.387536 6.872835 21 C 6.527373 8.778805 3.726326 4.831187 7.719711 22 C 7.234825 9.490220 4.871040 3.508648 8.321150 23 C 7.159187 9.373937 5.079617 2.595308 8.150817 24 C 6.359799 8.525852 4.247547 3.509401 7.349068 25 C 5.550464 7.734994 2.868462 4.832163 6.669679 26 C 3.994930 4.276651 4.420965 11.309324 4.591392 27 C 4.335469 4.331765 5.188045 11.483578 4.666921 28 C 5.397712 4.862238 6.539120 12.798232 5.478683 29 C 6.091523 5.321000 7.209250 13.882931 6.156658 30 C 5.855030 5.272329 6.682165 13.748331 6.099362 31 C 4.875200 4.768901 5.351410 12.526764 5.365514 32 H 2.099245 2.151315 6.390795 9.632800 1.080819 33 H 3.231606 2.148635 6.123385 12.218418 3.147730 34 H 3.263566 5.011549 1.927941 8.129943 4.385359 35 H 5.106353 6.101942 3.316553 10.930964 6.141934 36 H 6.952703 8.968043 3.347872 7.718472 8.259976 37 H 6.892628 9.098752 4.065746 5.634845 8.110386 38 H 8.053235 10.292559 5.827909 3.491063 9.109610 39 H 6.621179 8.673755 4.887690 3.492381 7.488111 40 H 5.162860 7.232277 2.525348 5.645742 6.252517 41 H 4.127751 4.409793 4.938390 10.682804 4.473054 42 H 7.027687 6.027946 8.283978 14.885506 6.964582 43 H 6.654000 5.950319 7.440827 14.657850 6.873029 44 H 3.262292 3.969333 4.037313 10.875597 4.124865 45 H 2.521364 4.195807 2.736981 9.113831 3.755222 46 H 5.644360 6.908346 3.002402 9.651936 6.641734 47 H 6.655766 7.875189 3.486547 10.576205 7.731706 48 H 6.075131 6.861155 4.184968 11.331881 6.939145 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345449 1.553559 0.000000 14 C 4.760673 2.549372 1.563857 0.000000 15 C 5.838818 3.921339 2.560191 1.535511 0.000000 16 C 5.442691 2.967953 2.521243 1.506466 2.487529 17 C 7.220294 4.774699 4.810330 3.917149 4.684119 18 C 6.667119 4.355028 4.256432 3.668951 4.359829 19 C 10.327666 8.891868 8.889484 8.909643 9.277389 20 C 7.370572 5.318470 5.261467 4.931488 5.495277 21 C 8.339281 6.338371 6.492136 6.137619 6.787257 22 C 9.209802 7.409994 7.554246 7.334113 7.902689 23 C 9.212928 7.603479 7.588094 7.528292 7.942768 24 C 8.345594 6.779664 6.570067 6.589327 6.879432 25 C 7.381658 5.594411 5.322446 5.229921 5.568332 26 C 3.218248 2.512375 1.526220 2.538083 3.003621 27 C 3.604305 3.567581 2.533093 3.629267 3.682424 28 C 4.236460 4.702372 3.806423 4.779020 4.685243 29 C 4.540001 5.064186 4.350954 5.133802 5.126500 30 C 4.234063 4.383325 3.849061 4.427637 4.659261 31 C 3.577121 3.107886 2.563010 3.125079 3.625360 32 H 3.131742 4.461318 5.201008 6.635832 7.615220 33 H 1.080481 2.855215 3.537819 4.813265 5.837717 34 H 4.371094 2.654317 1.924550 2.489224 3.077212 35 H 4.873956 2.750367 2.166516 1.092137 2.154567 36 H 8.144362 5.732721 5.869353 4.953832 5.684040 37 H 8.577709 6.487580 6.781245 6.303484 7.067189 38 H 10.037595 8.262341 8.510650 8.263545 8.883141 39 H 8.598890 7.242934 6.914826 7.064623 7.216552 40 H 6.848960 5.128799 4.619424 4.608398 4.789627 41 H 3.909992 3.807476 2.725249 3.871176 3.833219 42 H 5.363525 6.108751 5.433805 6.185484 6.094422 43 H 4.889618 5.066410 4.698338 5.102186 5.372330 44 H 2.734610 1.090390 2.190275 2.808451 4.227267 45 H 3.309234 1.090327 2.180532 2.761526 4.198276 46 H 6.021880 4.220130 2.781426 2.169402 1.092019 47 H 6.795400 4.715566 3.510927 2.171635 1.092363 48 H 5.800439 4.242451 2.824756 2.173952 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365987 0.000000 19 C 7.735007 6.613745 5.702315 0.000000 20 C 3.596565 2.537525 1.474691 4.227707 0.000000 21 C 4.716960 3.034807 2.503554 3.719629 1.400218 22 C 5.972935 4.411652 3.775476 2.453561 2.420869 23 C 6.316499 5.202779 4.266845 1.435478 2.792229 24 C 5.538431 4.939312 3.764783 2.453884 2.420967 25 C 4.155799 3.756613 2.486836 3.720235 1.399825 26 C 3.866635 6.243153 5.748859 10.259918 6.750093 27 C 4.882328 7.241215 6.555597 10.499981 7.364997 28 C 6.138015 8.535034 7.909629 11.835966 8.746542 29 C 6.585709 8.991330 8.551653 12.881146 9.539874 30 C 5.874078 8.213809 7.955398 12.695054 9.080211 31 C 4.527639 6.847968 6.598207 11.452109 7.747509 32 H 6.810093 8.017863 7.115263 8.890775 7.194307 33 H 5.698021 7.609678 7.193110 11.233278 8.048799 34 H 2.454470 4.196837 3.177044 7.072829 3.773556 35 H 2.120036 4.267161 4.329072 9.790270 5.699090 36 H 3.489785 1.079772 2.208709 6.611321 2.939975 37 H 4.822894 2.753565 2.729181 4.584796 2.161080 38 H 6.859612 5.077230 4.648683 2.675216 3.403699 39 H 6.179890 5.875678 4.633389 2.675753 3.403950 40 H 3.778463 4.022953 2.686423 4.593761 2.150866 41 H 4.904315 7.144023 6.284332 9.742299 6.906695 42 H 7.650922 10.059151 9.629516 13.899873 10.611804 43 H 6.517582 8.772656 8.654729 13.586581 9.854603 44 H 3.356920 5.096195 4.951657 9.788446 6.059809 45 H 2.578860 3.930218 3.508519 8.030280 4.423051 46 H 2.771848 4.806192 4.202759 8.590926 5.103228 47 H 2.697488 4.501168 4.416729 9.468354 5.611635 48 H 3.440340 5.716552 5.412648 10.250066 6.538695 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399659 0.000000 24 C 2.789115 2.426570 1.399110 0.000000 25 C 2.414313 2.789097 2.407622 1.386130 0.000000 26 C 8.006319 9.043045 8.998973 7.905700 6.703372 27 C 8.679769 9.582241 9.339087 8.133337 7.057956 28 C 10.062970 10.965579 10.699700 9.473837 8.422831 29 C 10.818800 11.821091 11.682115 10.511746 9.379256 30 C 10.293931 11.396729 11.420320 10.344054 9.121991 31 C 8.937363 10.064566 10.148274 9.122600 7.868165 32 H 7.952111 8.385392 8.109716 7.361134 6.873211 33 H 9.046287 10.004269 10.066022 9.180778 8.133583 34 H 5.092795 5.979285 5.819175 4.710009 3.527852 35 H 6.793365 8.061491 8.385854 7.534772 6.162486 36 H 2.942562 4.261887 5.272325 5.281338 4.281182 37 H 1.084411 2.133438 3.385717 3.873288 3.401889 38 H 2.146913 1.083867 2.157463 3.408316 3.872939 39 H 3.873088 3.408429 2.156910 1.083982 2.147664 40 H 3.395591 3.872650 3.390814 2.142506 1.083569 41 H 8.240170 9.027719 8.652621 7.394128 6.420574 42 H 11.896821 12.887978 12.721019 11.531018 10.420439 43 H 11.021288 12.176256 12.283230 11.253330 9.998537 44 H 6.997171 8.149513 8.469891 7.717829 6.493643 45 H 5.341434 6.429054 6.724781 6.024291 4.851368 46 H 6.461959 7.449086 7.319497 6.159776 4.928301 47 H 6.816968 7.974472 8.117355 7.144812 5.828487 48 H 7.844284 8.946443 8.938389 7.824985 6.542874 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825140 2.428872 1.384964 0.000000 30 C 2.442990 2.785981 2.380801 1.390395 0.000000 31 C 1.394873 2.378972 2.720555 2.394030 1.384295 32 H 5.561884 5.495442 6.274046 7.041877 7.094886 33 H 3.048134 3.539580 3.914433 3.897668 3.446123 34 H 3.196835 3.609062 4.993435 5.876954 5.635017 35 H 2.758247 4.039953 4.998497 5.055458 4.099250 36 H 7.296780 8.316391 9.605166 10.031070 9.209055 37 H 8.304767 9.118903 10.487686 11.129107 10.479915 38 H 10.014365 10.598363 11.982566 12.807932 12.337849 39 H 8.132908 8.176147 9.463654 10.594395 10.568305 40 H 5.898910 6.138713 7.481889 8.487250 8.321015 41 H 2.145984 1.081634 2.146038 3.402906 3.867509 42 H 3.908117 3.404801 2.147614 1.083161 2.162272 43 H 3.410088 3.868879 3.377354 2.162252 1.083391 44 H 2.751980 3.992000 4.927427 4.986580 4.058069 45 H 3.461336 4.469254 5.690135 6.121479 5.430692 46 H 3.332340 3.678417 4.770868 5.476409 5.248601 47 H 4.010326 4.743102 5.666996 5.990331 5.426001 48 H 2.668829 3.205869 3.956870 4.271316 3.876149 31 32 33 34 35 31 C 0.000000 32 H 6.402655 0.000000 33 H 2.984557 4.162571 0.000000 34 H 4.434892 5.021144 4.936251 0.000000 35 H 2.823615 7.125711 4.719620 3.491902 0.000000 36 H 7.845581 8.831608 8.538780 5.236998 5.212251 37 H 9.101231 8.409897 9.218424 5.623253 6.806163 38 H 10.991071 9.131716 10.836274 7.000001 8.928311 39 H 9.423267 7.409135 9.460439 4.996451 8.072332 40 H 7.125166 6.520651 7.560844 2.753186 5.623833 41 H 3.366998 5.156353 4.121504 3.169290 4.522479 42 H 3.386793 7.800729 4.659699 6.930340 6.062781 43 H 2.135570 7.887632 3.963396 6.556604 4.571926 44 H 2.820919 5.160797 2.697712 3.633225 2.563458 45 H 4.113569 4.604324 3.797364 2.539286 3.069950 46 H 4.259093 7.388456 6.178290 2.649062 3.061375 47 H 4.433054 8.585679 6.758472 3.890589 2.512767 48 H 3.077174 7.833824 5.640277 3.743943 2.474037 36 37 38 39 40 36 H 0.000000 37 H 2.336543 0.000000 38 H 4.726905 2.457524 0.000000 39 H 6.291727 4.957227 4.303248 0.000000 40 H 4.747353 4.297978 4.956499 2.472232 0.000000 41 H 8.219759 8.790822 10.066152 7.334437 5.456618 42 H 11.095002 12.212181 13.879317 11.572923 9.508741 43 H 9.718829 11.123549 13.085593 11.529998 9.239114 44 H 5.986335 7.000482 8.945775 8.242481 6.075898 45 H 4.835779 5.446931 7.241120 6.598914 4.560891 46 H 5.817074 6.899446 8.476075 6.381037 4.040899 47 H 5.393152 7.007438 8.908367 7.555841 5.157644 48 H 6.714372 8.125932 9.936980 8.086095 5.700431 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518629 0.000000 44 H 4.474762 5.983502 4.537920 0.000000 45 H 4.538612 7.176634 6.087119 1.772041 0.000000 46 H 3.517990 6.436352 6.083077 4.762087 4.410759 47 H 4.911930 6.909863 6.006497 4.907686 4.852653 48 H 3.563803 5.172614 4.574426 4.424420 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319505 0.0729766 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 3126.4913117416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4488559973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000043 0.000002 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3666 3665. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3656 3478. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000422 -0.000000054 0.000001131 2 9 0.000000841 0.000002606 0.000001578 3 9 -0.000000999 -0.000000788 -0.000001039 4 8 0.000001602 -0.000000934 -0.000001044 5 7 0.000000989 0.000001076 0.000000155 6 7 0.000000400 0.000000169 -0.000003674 7 7 0.000004600 0.000000079 0.000000791 8 7 -0.000001345 -0.000000250 -0.000000713 9 7 0.000001309 -0.000004259 -0.000001906 10 6 0.000004338 -0.000002415 0.000000695 11 6 -0.000001094 -0.000004126 0.000000701 12 6 0.000001531 0.000001228 0.000000754 13 6 -0.000000555 0.000001709 -0.000000059 14 6 -0.000001846 0.000001188 0.000000149 15 6 -0.000002580 0.000000155 0.000000098 16 6 0.000001900 0.000002385 0.000001468 17 6 -0.000000193 0.000001978 0.000001136 18 6 0.000000256 0.000001604 -0.000000034 19 6 -0.000001518 -0.000001310 -0.000000875 20 6 0.000000085 -0.000000549 -0.000001036 21 6 0.000000503 -0.000000617 0.000000827 22 6 -0.000001420 0.000000254 0.000000985 23 6 0.000000421 -0.000002371 -0.000001980 24 6 -0.000000023 -0.000001846 -0.000003401 25 6 -0.000000133 -0.000000284 -0.000000775 26 6 0.000000270 0.000000178 0.000000300 27 6 -0.000001617 0.000000996 0.000000181 28 6 -0.000001689 0.000000602 0.000000313 29 6 -0.000000298 0.000000496 0.000000290 30 6 -0.000000623 0.000001906 -0.000000796 31 6 -0.000000387 -0.000000435 0.000001814 32 1 0.000002166 -0.000001869 -0.000000543 33 1 0.000001477 0.000000358 0.000000256 34 1 -0.000000634 -0.000001578 0.000000662 35 1 0.000000202 0.000001077 0.000001854 36 1 -0.000000006 0.000001242 0.000000881 37 1 0.000001303 -0.000000374 0.000000678 38 1 0.000000621 -0.000001165 -0.000000760 39 1 -0.000001075 -0.000002395 -0.000001672 40 1 -0.000001009 -0.000001491 -0.000000368 41 1 -0.000000964 -0.000000688 -0.000000618 42 1 -0.000000874 0.000000935 0.000000264 43 1 -0.000000151 0.000002235 0.000001153 44 1 0.000001403 0.000001157 0.000001846 45 1 0.000000874 0.000000294 -0.000000594 46 1 -0.000001929 0.000000516 -0.000000033 47 1 -0.000001758 0.000002037 0.000000407 48 1 -0.000001950 0.000001336 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004600 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003952 RMS 0.000000657 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 DE= 3.55D-10 DEPred=-6.69D-12 R=-5.30D+01 Trust test=-5.30D+01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00007 0.00197 0.00321 0.00399 Eigenvalues --- 0.00470 0.00592 0.00770 0.00868 0.01061 Eigenvalues --- 0.01184 0.01505 0.01607 0.01676 0.01782 Eigenvalues --- 0.01880 0.01998 0.02050 0.02081 0.02149 Eigenvalues --- 0.02173 0.02187 0.02214 0.02256 0.02295 Eigenvalues --- 0.02318 0.02345 0.02432 0.02485 0.02561 Eigenvalues --- 0.02706 0.02893 0.03069 0.03407 0.04098 Eigenvalues --- 0.04193 0.04517 0.04940 0.05168 0.05369 Eigenvalues --- 0.05522 0.05639 0.05828 0.06271 0.06646 Eigenvalues --- 0.06979 0.07783 0.08220 0.08590 0.10416 Eigenvalues --- 0.11641 0.11841 0.13160 0.13460 0.13740 Eigenvalues --- 0.13971 0.14277 0.14744 0.15212 0.15382 Eigenvalues --- 0.15489 0.15819 0.15952 0.15996 0.16288 Eigenvalues --- 0.16709 0.17421 0.18699 0.18909 0.19360 Eigenvalues --- 0.20519 0.20953 0.21244 0.21615 0.21688 Eigenvalues --- 0.22169 0.22654 0.23010 0.23401 0.23949 Eigenvalues --- 0.24491 0.24841 0.25081 0.25403 0.26005 Eigenvalues --- 0.27178 0.27451 0.28289 0.28866 0.29683 Eigenvalues --- 0.30555 0.32006 0.32459 0.33474 0.33794 Eigenvalues --- 0.34326 0.34411 0.34655 0.34730 0.34776 Eigenvalues --- 0.35247 0.35352 0.35456 0.35490 0.35591 Eigenvalues --- 0.35655 0.35727 0.36296 0.36515 0.36610 Eigenvalues --- 0.36703 0.37199 0.38370 0.39124 0.39728 Eigenvalues --- 0.40398 0.41556 0.42354 0.43563 0.43682 Eigenvalues --- 0.44077 0.45123 0.45472 0.45849 0.46627 Eigenvalues --- 0.47512 0.48059 0.48303 0.48576 0.50329 Eigenvalues --- 0.51338 0.51649 0.52706 0.53561 0.59142 Eigenvalues --- 0.62285 0.64874 1.25673 Eigenvalue 1 is 6.49D-11 Eigenvector: D65 D59 D63 D66 D67 1 0.20180 -0.18425 0.18397 0.17835 0.17709 D62 D64 D58 D57 D76 1 -0.17305 0.16053 -0.15791 -0.15663 -0.15553 Eigenvalue 2 is 6.64D-05 Eigenvector: D1 D3 D78 D70 D68 1 0.17422 -0.17275 -0.17102 0.16950 -0.16758 D80 D57 D59 D58 D69 1 -0.15990 -0.15727 -0.15611 -0.15460 0.14413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 148 147 146 145 144 RFO step: Lambda=-2.11960517D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00512 0.66100 0.44451 0.11244 -0.22307 Iteration 1 RMS(Cart)= 0.00012310 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 3.27560 0.00000 0.00000 0.00000 0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00001 0.00001 2.54119 R5 2.65379 0.00000 0.00001 -0.00001 -0.00001 2.65378 R6 1.84092 0.00000 0.00000 0.00001 0.00001 1.84093 R7 2.55554 0.00000 0.00000 0.00001 0.00000 2.55554 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54029 R9 2.73544 0.00000 0.00000 -0.00002 -0.00002 2.73542 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49707 0.00000 0.00001 0.00000 0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93580 0.00000 0.00000 -0.00002 -0.00001 2.93579 R19 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00001 -0.00002 -0.00002 2.95524 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84681 0.00000 0.00000 0.00002 0.00002 2.84683 R25 2.06384 0.00000 0.00000 -0.00001 -0.00001 2.06383 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06425 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00003 0.00003 2.78679 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 0.00003 0.00003 2.64606 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00002 0.00002 2.64499 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00000 0.00001 0.00001 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00001 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63378 0.00000 0.00000 -0.00001 -0.00001 2.63376 R44 2.63593 0.00000 0.00000 0.00001 0.00001 2.63594 R45 2.61788 0.00000 0.00000 0.00001 0.00000 2.61789 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 -0.00001 -0.00001 2.61719 R48 2.62746 0.00000 0.00000 0.00002 0.00002 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00001 2.61594 R51 2.04731 0.00000 0.00000 0.00001 0.00001 2.04732 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11268 0.00000 0.00000 -0.00001 -0.00001 2.11267 A5 2.25582 0.00000 0.00001 0.00001 0.00002 2.25583 A6 1.78828 0.00000 0.00001 0.00000 0.00001 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00904 0.00000 0.00000 -0.00001 -0.00001 2.00903 A10 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A11 2.15139 0.00000 0.00000 0.00002 0.00002 2.15141 A12 1.92895 0.00000 0.00000 0.00001 0.00001 1.92896 A13 2.14436 0.00000 0.00000 0.00001 0.00001 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00002 2.20983 A15 1.95450 0.00000 0.00001 0.00001 0.00001 1.95451 A16 1.90091 0.00000 0.00000 0.00004 0.00003 1.90094 A17 1.86004 0.00000 0.00000 -0.00001 -0.00001 1.86003 A18 1.93121 0.00000 0.00001 0.00000 0.00001 1.93122 A19 1.91788 0.00000 0.00000 -0.00002 -0.00003 1.91785 A20 1.89718 0.00000 -0.00001 -0.00002 -0.00002 1.89716 A21 1.91367 0.00000 0.00000 -0.00002 -0.00002 1.91365 A22 1.92944 0.00000 0.00000 0.00003 0.00003 1.92946 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A25 1.90805 0.00000 0.00000 -0.00002 -0.00002 1.90803 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94402 0.00000 0.00001 0.00000 0.00001 1.94403 A28 1.92666 0.00000 0.00000 -0.00001 -0.00001 1.92665 A29 1.88490 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91486 0.00000 0.00000 -0.00001 -0.00001 1.91485 A31 1.90230 0.00000 0.00000 0.00001 0.00001 1.90231 A32 1.88992 0.00000 -0.00001 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 -0.00003 -0.00002 1.92270 A34 1.92545 0.00000 0.00000 -0.00001 -0.00001 1.92543 A35 1.92874 0.00000 0.00000 -0.00001 -0.00001 1.92873 A36 1.89873 0.00000 0.00000 0.00002 0.00002 1.89875 A37 1.89658 0.00000 0.00000 0.00001 0.00001 1.89659 A38 1.89089 0.00000 0.00000 0.00002 0.00002 1.89091 A39 1.98474 0.00000 0.00000 0.00001 0.00000 1.98475 A40 2.14618 0.00000 0.00000 0.00001 0.00001 2.14618 A41 2.15217 0.00000 0.00001 -0.00001 -0.00001 2.15216 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 -0.00001 -0.00001 2.10982 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20845 0.00000 0.00000 0.00001 0.00001 2.20846 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00001 0.00000 2.09044 A50 2.07936 0.00000 0.00000 -0.00001 -0.00001 2.07935 A51 2.10633 0.00000 0.00000 0.00001 0.00001 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 0.00000 -0.00001 -0.00001 2.07648 A54 2.08799 0.00000 0.00000 0.00000 -0.00001 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09297 0.00000 0.00000 0.00001 0.00001 2.09298 A59 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3.13831 0.00000 0.00000 -0.00002 -0.00002 3.13829 D105 -0.02232 0.00000 0.00001 -0.00002 -0.00001 -0.02233 D106 3.10856 0.00000 0.00000 -0.00003 -0.00004 3.10853 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13924 0.00000 0.00000 -0.00001 -0.00001 3.13923 D110 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D111 0.00269 0.00000 0.00000 0.00001 0.00001 0.00269 D112 -3.13693 0.00000 0.00000 0.00003 0.00003 -3.13690 D113 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14046 D114 0.00054 0.00000 0.00000 -0.00002 -0.00003 0.00051 D115 -0.00086 0.00000 0.00000 -0.00002 -0.00001 -0.00087 D116 3.14014 0.00000 0.00000 -0.00005 -0.00005 3.14009 D117 0.00067 0.00000 0.00000 0.00001 0.00000 0.00068 D118 3.14118 0.00000 -0.00001 -0.00002 -0.00003 3.14115 D119 -3.14032 0.00000 0.00000 0.00004 0.00004 -3.14028 D120 0.00018 0.00000 -0.00001 0.00001 0.00001 0.00019 D121 3.13181 0.00000 -0.00002 0.00000 -0.00002 3.13179 D122 0.00074 0.00000 0.00000 0.00001 0.00001 0.00075 D123 -0.00871 0.00000 -0.00001 0.00002 0.00001 -0.00870 D124 -3.13978 0.00000 0.00001 0.00003 0.00004 -3.13974 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000530 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-3.614450D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927346 6.676599 2 9 0 -2.008296 10.811819 2.835827 3 9 0 2.410652 9.471470 -0.001297 4 8 0 1.072979 8.393549 4.469732 5 7 0 1.117556 11.168554 5.085062 6 7 0 2.150408 10.905316 5.917368 7 7 0 2.702141 12.547759 4.464254 8 7 0 -0.511235 7.358111 6.485938 9 7 0 3.789626 4.282870 11.979387 10 6 0 3.071524 11.756907 5.506465 11 6 0 1.466739 12.143042 4.227454 12 6 0 -0.105004 10.395830 5.144811 13 6 0 -0.064664 9.168885 4.192706 14 6 0 -1.365125 8.318932 4.371589 15 6 0 -1.373203 7.103626 3.433109 16 6 0 -1.499152 7.858927 5.799841 17 6 0 -2.209190 7.235758 8.040162 18 6 0 -0.890821 7.007311 7.765103 19 6 0 2.997902 4.745175 11.269000 20 6 0 0.109861 6.429510 8.681365 21 6 0 -0.108290 6.399138 10.064169 22 6 0 0.832907 5.844496 10.916457 23 6 0 2.017676 5.317056 10.389954 24 6 0 2.251513 5.349771 9.010906 25 6 0 1.300879 5.903253 8.167513 26 6 0 0.061694 9.652621 2.750700 27 6 0 1.187195 9.326361 1.996193 28 6 0 1.312072 9.801022 0.700728 29 6 0 0.351321 10.601486 0.105480 30 6 0 -0.777210 10.933174 0.846845 31 6 0 -0.900452 10.457836 2.141119 32 1 0 4.041859 11.813845 5.979097 33 1 0 0.798994 12.522088 3.467278 34 1 0 0.906326 7.947988 5.319862 35 1 0 -2.219946 8.956248 4.135236 36 1 0 -2.757672 7.022138 8.945390 37 1 0 -1.011511 6.826340 10.485636 38 1 0 0.658342 5.826445 11.986022 39 1 0 3.170379 4.941396 8.606016 40 1 0 1.475799 5.924930 7.098377 41 1 0 1.960903 8.706715 2.429025 42 1 0 0.483639 10.955429 -0.909633 43 1 0 -1.560861 11.556333 0.432949 44 1 0 -0.945958 11.045222 4.899801 45 1 0 -0.211093 10.060940 6.176995 46 1 0 -0.493649 6.482285 3.614303 47 1 0 -2.269491 6.501790 3.599557 48 1 0 -1.364553 7.425964 2.389512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903173 0.000000 3 F 8.727926 5.419678 0.000000 4 O 4.649598 4.244046 4.789716 0.000000 5 N 5.471201 3.867462 5.515727 2.842757 0.000000 6 N 5.991500 5.176819 6.095427 3.092810 1.352335 7 N 7.660017 5.277639 5.430439 4.462247 2.190552 8 N 2.553215 5.243339 7.422124 2.765313 4.374344 9 N 9.349014 12.643091 13.128592 8.981802 10.103678 10 C 7.267163 5.816362 5.999618 4.047366 2.083682 11 C 6.607461 3.972989 5.090246 3.777888 1.344264 12 C 4.096288 3.021088 5.802189 2.419195 1.447524 13 C 4.035536 2.884104 4.879386 1.404322 2.488497 14 C 2.848855 2.997785 5.891262 2.441219 3.846179 15 C 3.717805 3.809302 5.631997 2.953354 5.045440 16 C 1.733375 4.214757 7.179141 2.944634 4.279217 17 C 1.718068 6.317727 9.539728 4.986089 5.938580 18 C 2.539670 6.326198 8.791403 4.078926 5.341548 19 C 8.191810 11.531894 12.235290 7.952736 9.112441 20 C 3.986171 7.606677 9.483448 4.745830 6.033853 21 C 4.704452 8.679326 10.821178 6.055642 7.002966 22 C 6.078754 9.901682 11.612131 6.936539 7.901379 23 C 6.760785 10.171809 11.197843 6.738419 7.949347 24 C 6.292572 9.279630 9.911283 5.592476 7.110298 25 C 4.975549 7.966902 8.982940 4.463977 6.103974 26 C 5.264944 2.373993 3.622693 2.358608 2.976936 27 C 6.429340 3.622531 2.346885 2.646050 3.597171 28 C 7.599622 4.074948 1.344739 4.030327 4.596778 29 C 7.843103 3.614806 2.351422 4.943933 5.070002 30 C 6.923164 2.342296 3.608101 4.795644 4.648443 31 C 5.599302 1.354710 4.065253 3.684854 3.639269 32 H 8.067145 6.891195 6.626663 4.773976 3.125259 33 H 6.766805 3.347331 4.892313 4.257325 2.133252 34 H 4.128549 4.781943 5.735741 0.974176 3.236015 35 H 2.848611 2.275171 6.230473 3.357361 4.115263 36 H 2.454004 7.228416 10.618569 6.048651 6.863839 37 H 4.432468 8.683156 11.343883 6.556855 7.249410 38 H 6.777546 10.755974 12.651190 7.953399 8.739122 39 H 7.115070 9.724999 9.756259 5.781461 7.442358 40 H 4.914936 7.361381 7.991074 3.628515 5.628265 41 H 6.571849 4.511263 2.587197 2.247436 3.718389 42 H 8.877293 4.500981 2.596265 5.987330 6.031885 43 H 7.362294 2.555058 4.506456 5.765061 5.382049 44 H 4.131347 2.333030 6.145266 3.360422 2.075481 45 H 3.541204 3.867449 6.737383 2.709941 2.045589 46 H 4.208561 4.652423 5.517495 2.615151 5.169161 47 H 3.467518 4.384958 6.609757 3.938028 5.954619 48 H 4.613234 3.475287 4.914492 3.347402 5.237732 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471049 6.430041 0.000000 9 N 9.126440 11.223556 7.624466 0.000000 10 C 1.320039 1.359446 5.757163 9.913406 0.000000 11 C 2.203446 1.321396 5.648778 11.281425 2.088134 12 C 2.437890 3.601946 3.345352 9.962322 3.474717 13 C 3.300938 4.375584 2.955883 9.968003 4.273113 14 C 4.630096 5.868067 2.474425 10.036924 5.726384 15 C 5.748063 6.878246 3.182376 10.375468 6.760727 16 C 4.755374 6.435821 1.302891 8.885164 6.014266 17 C 6.080955 8.070046 2.305132 7.760337 7.399077 18 C 5.278034 7.382515 1.379640 6.862169 6.584852 19 C 8.203996 10.357236 6.482219 1.159828 9.076156 20 C 5.642372 7.870000 2.463323 5.387549 6.872598 21 C 6.527122 8.778559 3.726356 4.831190 7.719428 22 C 7.234542 9.489925 4.871062 3.508658 8.320818 23 C 7.158931 9.373658 5.079629 2.595312 8.150505 24 C 6.359582 8.525616 4.247548 3.509408 7.348803 25 C 5.550269 7.734799 2.868460 4.832172 6.669454 26 C 3.994967 4.276687 4.420976 11.309304 4.591442 27 C 4.335492 4.331719 5.188110 11.483623 4.666933 28 C 5.397741 4.862200 6.539183 12.798298 5.478710 29 C 6.091557 5.321019 7.209281 13.882957 6.156715 30 C 5.855077 5.272420 6.682155 13.748310 6.099454 31 C 4.875248 4.769005 5.351377 12.526714 5.365606 32 H 2.099243 2.151330 6.390705 9.632377 1.080820 33 H 3.231596 2.148625 6.123371 12.218207 3.147726 34 H 3.263517 5.011478 1.927996 8.129931 4.385290 35 H 5.106355 6.101979 3.316555 10.930971 6.141955 36 H 6.952499 8.967866 3.347874 7.718539 8.259768 37 H 6.892376 9.098509 4.065789 5.634843 8.110105 38 H 8.052935 10.292238 5.827935 3.491075 9.109253 39 H 6.620990 8.673534 4.887691 3.492386 7.487868 40 H 5.162763 7.232176 2.525350 5.645743 6.252398 41 H 4.127746 4.409672 4.938496 10.682885 4.473006 42 H 7.027700 6.027929 8.284017 14.885544 6.964612 43 H 6.654036 5.950423 7.440797 14.657804 6.873121 44 H 3.262284 3.969375 4.037277 10.875463 4.124887 45 H 2.521322 4.195793 2.736936 9.113704 3.755195 46 H 5.644320 6.908361 3.002277 9.651865 6.641714 47 H 6.655734 7.875186 3.486538 10.576296 7.731687 48 H 6.075081 6.861147 4.184909 11.331827 6.939110 11 12 13 14 15 11 C 0.000000 12 C 2.522829 0.000000 13 C 3.345446 1.553552 0.000000 14 C 4.760677 2.549369 1.563847 0.000000 15 C 5.838833 3.921334 2.560187 1.535506 0.000000 16 C 5.442660 2.967927 2.521236 1.506477 2.487522 17 C 7.220154 4.774590 4.810290 3.917160 4.684151 18 C 6.666991 4.354939 4.256402 3.668958 4.359832 19 C 10.327452 8.891773 8.889458 8.909659 9.277394 20 C 7.370406 5.318372 5.261435 4.931498 5.495280 21 C 8.339088 6.338268 6.492109 6.137647 6.787287 22 C 9.209570 7.409873 7.554206 7.334131 7.902710 23 C 9.212709 7.603370 7.588057 7.528301 7.942769 24 C 8.345406 6.779570 6.570035 6.589329 6.879418 25 C 7.381499 5.594326 5.322419 5.229926 5.568320 26 C 3.218253 2.512353 1.526220 2.538074 3.003662 27 C 3.604215 3.567540 2.533105 3.629291 3.682515 28 C 4.236364 4.702316 3.806430 4.779037 4.685355 29 C 4.539958 5.064127 4.350954 5.133802 5.126609 30 C 4.234100 4.383276 3.849055 4.427609 4.659336 31 C 3.577192 3.107852 2.562995 3.125032 3.625391 32 H 3.131751 4.461308 5.201013 6.635810 7.615190 33 H 1.080475 2.855224 3.537813 4.813285 5.837752 34 H 4.371029 2.654310 1.924550 2.489239 3.077180 35 H 4.873993 2.750385 2.166508 1.092132 2.154568 36 H 8.144214 5.732613 5.869312 4.953839 5.684069 37 H 8.577521 6.487482 6.781224 6.303526 7.067237 38 H 10.037344 8.262212 8.510606 8.263565 8.883169 39 H 8.598715 7.242853 6.914801 7.064624 7.216532 40 H 6.848883 5.128772 4.619437 4.608413 4.789606 41 H 3.909844 3.807437 2.725270 3.871226 3.833321 42 H 5.363448 6.108677 5.433805 6.185495 6.094560 43 H 4.889669 5.066353 4.698328 5.102153 5.372409 44 H 2.734659 1.090387 2.190275 2.808446 4.227281 45 H 3.309226 1.090326 2.180506 2.761499 4.198228 46 H 6.021896 4.220110 2.781438 2.169383 1.092022 47 H 6.795394 4.715544 3.510909 2.171615 1.092356 48 H 5.800437 4.242433 2.824712 2.173941 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431364 0.000000 18 C 2.226559 1.365995 0.000000 19 C 7.735027 6.613789 5.702344 0.000000 20 C 3.596572 2.537553 1.474706 4.227721 0.000000 21 C 4.716987 3.034851 2.503585 3.719629 1.400235 22 C 5.972955 4.411694 3.775502 2.453568 2.420883 23 C 6.316511 5.202820 4.266868 1.435484 2.792237 24 C 5.538437 4.939348 3.764801 2.453899 2.420972 25 C 4.155803 3.756644 2.486852 3.720249 1.399827 26 C 3.866632 6.243120 5.748842 10.259911 6.750078 27 C 4.882373 7.241244 6.555643 10.500042 7.365047 28 C 6.138051 8.535054 7.909674 11.836046 8.746598 29 C 6.585714 8.991302 8.551656 12.881186 9.539889 30 C 5.874042 8.213724 7.955350 12.695043 9.080176 31 C 4.527584 6.847867 6.598136 11.452069 7.747449 32 H 6.810015 8.017636 7.115049 8.890389 7.194020 33 H 5.698017 7.609582 7.193020 11.233096 8.048672 34 H 2.454513 4.196873 3.177076 7.072832 3.773571 35 H 2.120040 4.267159 4.329071 9.790284 5.699096 36 H 3.489780 1.079771 2.208717 6.611381 2.940011 37 H 4.822935 2.753616 2.729216 4.584790 2.161098 38 H 6.859635 5.077274 4.648711 2.675221 3.403715 39 H 6.179896 5.875717 4.633410 2.675769 3.403958 40 H 3.778475 4.022981 2.686441 4.593769 2.150869 41 H 4.904399 7.144106 6.284428 9.742398 6.906792 42 H 7.650937 10.059130 9.629528 13.899924 10.611828 43 H 6.517527 8.772536 8.654654 13.586545 9.854542 44 H 3.356870 5.096042 4.951537 9.788326 6.059685 45 H 2.578799 3.930068 3.508385 8.030163 4.422914 46 H 2.771779 4.806145 4.202682 8.590860 5.103149 47 H 2.697498 4.501257 4.416791 9.468446 5.611712 48 H 3.440338 5.716593 5.412640 10.250022 6.538672 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407647 1.399670 0.000000 24 C 2.789122 2.426586 1.399115 0.000000 25 C 2.414325 2.789112 2.407627 1.386131 0.000000 26 C 8.006302 9.043018 8.998955 7.905694 6.703372 27 C 8.679813 9.582276 9.339135 8.133403 7.058029 28 C 10.063015 10.965620 10.699763 9.473924 8.422921 29 C 10.818801 11.821087 11.682137 10.511796 9.379308 30 C 10.293882 11.396675 11.420293 10.344054 9.121992 31 C 8.937297 10.064492 10.148220 9.122565 7.868132 32 H 7.951767 8.384988 8.109330 7.360805 6.872935 33 H 9.046141 10.004082 10.065839 9.180619 8.133454 34 H 5.092822 5.979293 5.819169 4.709996 3.527850 35 H 6.793390 8.061506 8.385860 7.534771 6.162487 36 H 2.942622 4.261949 5.272383 5.281386 4.281219 37 H 1.084410 2.133426 3.385715 3.873294 3.401902 38 H 2.146909 1.083867 2.157475 3.408331 3.872953 39 H 3.873098 3.408446 2.156914 1.083984 2.147669 40 H 3.395605 3.872662 3.390814 2.142500 1.083567 41 H 8.240261 9.027800 8.652710 7.394233 6.420691 42 H 11.896827 12.887980 12.721053 11.531083 10.420506 43 H 11.021208 12.176172 12.283178 11.253309 9.998517 44 H 6.997034 8.149360 8.469757 7.717717 6.493540 45 H 5.341300 6.428906 6.724646 6.024167 4.851246 46 H 6.461903 7.449026 7.319423 6.159694 4.928217 47 H 6.817076 7.974580 8.117443 7.144880 5.828551 48 H 7.844293 8.946433 8.938346 7.824920 6.542818 26 27 28 29 30 26 C 0.000000 27 C 1.393728 0.000000 28 C 2.405796 1.385326 0.000000 29 C 2.825140 2.428873 1.384957 0.000000 30 C 2.442998 2.785990 2.380802 1.390403 0.000000 31 C 1.394878 2.378973 2.720551 2.394034 1.384298 32 H 5.561938 5.495471 6.274103 7.041964 7.094999 33 H 3.048104 3.539416 3.914237 3.897539 3.446119 34 H 3.196838 3.609096 4.993472 5.876977 5.635025 35 H 2.758216 4.039938 4.998464 5.055408 4.099175 36 H 7.296743 8.316415 9.605179 10.031031 9.208956 37 H 8.304750 9.118939 10.487716 11.129091 10.479851 38 H 10.014329 10.598386 11.982591 12.807910 12.337778 39 H 8.132914 8.176227 9.463765 10.594471 10.568330 40 H 5.898955 6.138836 7.482033 8.487357 8.321071 41 H 2.145975 1.081632 2.146043 3.402907 3.867516 42 H 3.908117 3.404802 2.147608 1.083161 2.162279 43 H 3.410099 3.868892 3.377361 2.162269 1.083396 44 H 2.751970 3.991963 4.927367 4.986517 4.058015 45 H 3.461306 4.469220 5.690088 6.121421 5.430634 46 H 3.332453 3.678625 4.771117 5.476644 5.248775 47 H 4.010326 4.743169 5.667074 5.990387 5.426002 48 H 2.668827 3.205874 3.956920 4.271413 3.876251 31 32 33 34 35 31 C 0.000000 32 H 6.402755 0.000000 33 H 2.984619 4.162573 0.000000 34 H 4.434883 5.021057 4.936191 0.000000 35 H 2.823532 7.125720 4.719681 3.491920 0.000000 36 H 7.845469 8.831363 8.538679 5.237035 5.212247 37 H 9.101157 8.409557 9.218288 5.623292 6.806203 38 H 10.990984 9.131281 10.836071 7.000009 8.928329 39 H 9.423251 7.408828 9.460285 4.996432 8.072330 40 H 7.125182 6.520489 7.560783 2.753213 5.623844 41 H 3.366997 5.156320 4.121295 3.169343 4.522491 42 H 3.386797 7.800795 4.659529 6.930366 6.062738 43 H 2.135575 7.887746 3.963427 6.556606 4.571845 44 H 2.820890 5.160811 2.697798 3.633217 2.563479 45 H 4.113519 4.604285 3.797380 2.539266 3.069954 46 H 4.259197 7.388410 6.178330 2.648989 3.061366 47 H 4.433013 8.585643 6.758483 3.890597 2.512721 48 H 3.077229 7.833767 5.640302 3.743842 2.474069 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726973 2.457511 0.000000 39 H 6.291777 4.957236 4.303264 0.000000 40 H 4.747379 4.297997 4.956512 2.472228 0.000000 41 H 8.219840 8.790906 10.066221 7.334553 5.456785 42 H 11.094970 12.212166 13.879298 11.573018 9.508866 43 H 9.718690 11.123450 13.085487 11.530006 9.239153 44 H 5.986176 7.000344 8.945610 8.242387 6.075857 45 H 4.835638 5.446805 7.240971 6.598805 4.560826 46 H 5.817021 6.899404 8.476018 6.380959 4.040810 47 H 5.393238 7.007562 8.908484 7.555900 5.157684 48 H 6.714417 8.125971 9.936980 8.086013 5.700361 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950502 2.518648 0.000000 44 H 4.474728 5.983421 4.537853 0.000000 45 H 4.538587 7.176563 6.087047 1.772022 0.000000 46 H 3.518209 6.436622 6.083248 4.762088 4.410669 47 H 4.912034 6.909951 6.006494 4.907662 4.852601 48 H 3.563783 5.172746 4.574563 4.424456 4.755902 46 47 48 46 H 0.000000 47 H 1.776010 0.000000 48 H 1.774575 1.771220 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319530 0.0729777 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4966612836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4542054635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000090 0.000013 -0.000021 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1508. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 0.000003476 0.000005003 0.000001022 2 9 -0.000001114 0.000004275 0.000000180 3 9 -0.000003352 -0.000000900 0.000001665 4 8 0.000000006 -0.000008869 0.000004381 5 7 0.000008183 0.000004747 0.000002665 6 7 0.000003376 -0.000002084 -0.000002491 7 7 0.000004357 -0.000004118 0.000002403 8 7 0.000002093 0.000008004 0.000004315 9 7 0.000001699 -0.000006909 0.000000477 10 6 -0.000003281 -0.000003148 -0.000000627 11 6 0.000004610 -0.000000032 -0.000002027 12 6 -0.000005539 -0.000003873 0.000008780 13 6 0.000004385 0.000007429 -0.000007004 14 6 -0.000002688 -0.000004853 0.000011407 15 6 0.000003745 0.000003742 -0.000000197 16 6 -0.000001965 -0.000000146 -0.000006765 17 6 0.000005916 -0.000004069 -0.000000398 18 6 0.000000044 -0.000005305 0.000004201 19 6 -0.000002652 0.000005250 -0.000007454 20 6 -0.000005066 0.000001121 0.000005763 21 6 -0.000000214 0.000004245 -0.000012426 22 6 0.000007129 -0.000006919 -0.000003983 23 6 -0.000003191 -0.000001579 0.000000483 24 6 0.000000239 -0.000002436 0.000003788 25 6 -0.000004332 -0.000002243 0.000001131 26 6 -0.000008635 0.000003712 0.000001006 27 6 0.000000737 -0.000000267 -0.000001806 28 6 0.000005835 -0.000001986 -0.000000474 29 6 -0.000009106 0.000006098 0.000002340 30 6 0.000002168 0.000001343 0.000000551 31 6 0.000004070 -0.000000188 -0.000002155 32 1 0.000001278 -0.000000273 -0.000001387 33 1 -0.000002009 0.000001579 -0.000001718 34 1 0.000000277 0.000001364 -0.000004178 35 1 -0.000001002 0.000001743 0.000001547 36 1 0.000000700 0.000002386 0.000003201 37 1 -0.000000007 0.000000230 -0.000000652 38 1 0.000000808 -0.000001396 -0.000000846 39 1 -0.000003139 -0.000002355 -0.000001271 40 1 -0.000000459 0.000001143 -0.000001835 41 1 -0.000000109 -0.000001875 -0.000000655 42 1 -0.000001565 -0.000000359 -0.000000135 43 1 0.000002086 -0.000000302 0.000001303 44 1 0.000001770 0.000004277 -0.000000606 45 1 0.000001450 0.000000859 0.000001187 46 1 -0.000004391 -0.000000408 -0.000002160 47 1 -0.000003986 -0.000001507 -0.000000427 48 1 -0.000002638 -0.000000151 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012426 RMS 0.000003771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012981 RMS 0.000002323 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 DE= 3.12D-09 DEPred=-3.61D-10 R=-8.62D+00 Trust test=-8.62D+00 RLast= 4.96D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00048 0.00235 0.00333 0.00405 Eigenvalues --- 0.00482 0.00589 0.00695 0.00897 0.01078 Eigenvalues --- 0.01359 0.01594 0.01605 0.01740 0.01866 Eigenvalues --- 0.01961 0.01996 0.02036 0.02050 0.02123 Eigenvalues --- 0.02162 0.02191 0.02199 0.02221 0.02259 Eigenvalues --- 0.02310 0.02392 0.02430 0.02515 0.02611 Eigenvalues --- 0.02673 0.02782 0.03295 0.03868 0.04142 Eigenvalues --- 0.04316 0.04595 0.04913 0.05056 0.05361 Eigenvalues --- 0.05532 0.05624 0.05918 0.06221 0.06672 Eigenvalues --- 0.06829 0.07784 0.08068 0.08585 0.09969 Eigenvalues --- 0.11566 0.12322 0.13394 0.13716 0.13907 Eigenvalues --- 0.14164 0.14403 0.15026 0.15239 0.15372 Eigenvalues --- 0.15618 0.15743 0.15969 0.16010 0.16228 Eigenvalues --- 0.16599 0.17271 0.18177 0.19230 0.19962 Eigenvalues --- 0.20460 0.20885 0.21388 0.21538 0.21983 Eigenvalues --- 0.22250 0.22514 0.23100 0.23398 0.23995 Eigenvalues --- 0.24099 0.24605 0.24988 0.25951 0.26432 Eigenvalues --- 0.27370 0.28228 0.28323 0.29396 0.30488 Eigenvalues --- 0.30931 0.32116 0.32309 0.33418 0.33863 Eigenvalues --- 0.34335 0.34549 0.34603 0.34694 0.35019 Eigenvalues --- 0.35174 0.35314 0.35465 0.35535 0.35578 Eigenvalues --- 0.35616 0.35704 0.36283 0.36435 0.36656 Eigenvalues --- 0.36848 0.37191 0.38038 0.38910 0.39723 Eigenvalues --- 0.40433 0.41496 0.42135 0.43352 0.43488 Eigenvalues --- 0.43847 0.45110 0.45781 0.46409 0.46471 Eigenvalues --- 0.47669 0.48187 0.48421 0.49426 0.50284 Eigenvalues --- 0.51262 0.51910 0.52644 0.53349 0.58510 Eigenvalues --- 0.62321 0.64556 1.25867 Eigenvalue 1 is 2.61D-09 Eigenvector: D59 D57 D58 D62 D56 1 -0.23533 -0.22773 -0.22290 -0.21753 -0.21454 D60 D54 D61 D55 D67 1 -0.20993 -0.20693 -0.20510 -0.20211 -0.15979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 149 148 147 146 145 RFO step: Lambda=-2.53160721D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00416 -0.01469 0.75422 0.29314 -0.03683 Iteration 1 RMS(Cart)= 0.00009910 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 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00001 2.56004 R4 2.54119 0.00000 -0.00001 0.00000 -0.00001 2.54118 R5 2.65378 0.00000 0.00001 0.00000 0.00001 2.65380 R6 1.84093 0.00000 -0.00001 0.00000 0.00000 1.84092 R7 2.55554 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54029 0.00000 0.00001 0.00000 0.00000 2.54030 R9 2.73542 0.00001 0.00002 0.00000 0.00002 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93579 0.00001 0.00002 0.00000 0.00002 2.93581 R19 2.06053 0.00000 0.00001 0.00000 0.00001 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95524 0.00000 0.00002 0.00000 0.00003 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90169 0.00001 0.00001 0.00000 0.00002 2.90170 R24 2.84683 -0.00001 -0.00002 0.00000 -0.00002 2.84681 R25 2.06383 0.00000 0.00001 0.00000 0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06425 0.00000 0.00001 0.00000 0.00001 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 -0.00001 -0.00001 0.00000 -0.00001 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78679 -0.00001 -0.00003 0.00000 -0.00003 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64606 -0.00001 -0.00003 0.00000 -0.00003 2.64603 R34 2.64529 0.00000 0.00000 0.00000 -0.00001 2.64528 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64499 -0.00001 -0.00002 0.00000 -0.00002 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 -0.00001 -0.00001 0.00000 -0.00001 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63376 0.00000 0.00001 0.00000 0.00001 2.63378 R44 2.63594 0.00000 -0.00001 0.00000 -0.00001 2.63593 R45 2.61789 0.00000 -0.00001 0.00000 -0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61719 0.00000 0.00001 0.00000 0.00001 2.61720 R48 2.62748 -0.00001 -0.00002 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61595 R51 2.04732 0.00000 -0.00001 0.00000 -0.00001 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 -0.00001 0.00000 -0.00001 2.25583 A6 1.78829 0.00000 0.00000 0.00000 -0.00001 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00001 0.00000 0.00001 2.00904 A10 2.12272 0.00000 0.00001 0.00000 0.00001 2.12273 A11 2.15141 0.00000 -0.00002 0.00000 -0.00002 2.15139 A12 1.92896 0.00000 -0.00001 0.00000 -0.00001 1.92895 A13 2.14437 0.00000 -0.00001 0.00000 -0.00001 2.14436 A14 2.20983 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00001 1.95450 A16 1.90094 0.00000 -0.00004 0.00000 -0.00003 1.90091 A17 1.86003 0.00000 0.00001 -0.00001 0.00000 1.86003 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91787 A20 1.89716 0.00000 0.00002 0.00000 0.00002 1.89718 A21 1.91365 0.00000 0.00002 0.00000 0.00002 1.91367 A22 1.92946 0.00000 -0.00003 0.00000 -0.00003 1.92943 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91510 0.00000 -0.00001 0.00000 -0.00001 1.91509 A25 1.90803 0.00000 0.00002 0.00000 0.00002 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92665 0.00000 0.00001 0.00000 0.00000 1.92665 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88489 A30 1.91485 0.00000 0.00001 0.00000 0.00001 1.91486 A31 1.90231 0.00000 -0.00001 0.00000 -0.00001 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92270 0.00000 0.00002 0.00000 0.00002 1.92272 A34 1.92543 0.00000 0.00001 0.00000 0.00002 1.92545 A35 1.92873 0.00000 0.00001 0.00000 0.00001 1.92874 A36 1.89875 0.00000 -0.00002 0.00000 -0.00002 1.89873 A37 1.89659 0.00000 -0.00001 0.00000 -0.00001 1.89658 A38 1.89091 0.00000 -0.00002 0.00000 -0.00002 1.89089 A39 1.98475 0.00000 0.00000 0.00000 0.00000 1.98474 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2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09558 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08521 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09165 0.00000 0.00001 0.00000 0.00001 2.09166 A66 2.09919 -0.00001 -0.00002 0.00000 -0.00002 2.09917 A67 2.13976 0.00001 0.00003 0.00000 0.00003 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09304 0.00000 0.00001 0.00000 0.00001 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10136 0.00000 -0.00001 0.00000 -0.00001 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07600 0.00000 0.00001 0.00000 0.00001 2.07601 A74 2.13817 0.00000 -0.00001 0.00000 -0.00001 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11870 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08159 0.00000 0.00001 0.00000 0.00001 2.08160 A79 2.11836 0.00000 -0.00001 0.00000 -0.00001 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08381 0.00000 0.00001 0.00000 0.00000 2.08382 A82 2.05166 0.00000 -0.00001 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00000 0.00000 0.00001 3.14141 A85 3.14194 0.00000 0.00006 0.00000 0.00006 3.14199 D1 0.00028 0.00000 -0.00006 -0.00001 -0.00006 0.00021 D2 3.12775 0.00000 -0.00007 -0.00001 -0.00007 3.12768 D3 0.00806 0.00000 0.00003 0.00001 0.00004 0.00810 D4 -3.11295 0.00000 -0.00003 0.00000 -0.00003 -3.11298 D5 1.26205 0.00000 -0.00002 -0.00001 -0.00003 1.26202 D6 -0.85159 0.00000 0.00000 -0.00001 -0.00001 -0.85160 D7 -2.95251 0.00000 0.00001 -0.00001 0.00000 -2.95250 D8 0.00513 0.00000 0.00002 0.00000 0.00002 0.00515 D9 3.08651 0.00000 0.00002 -0.00001 0.00001 3.08652 D10 -0.00619 0.00000 -0.00001 0.00000 -0.00001 -0.00620 D11 -3.14046 0.00000 0.00002 0.00000 0.00002 -3.14044 D12 -3.08115 0.00000 -0.00001 0.00001 0.00000 -3.08115 D13 0.06777 0.00000 0.00002 0.00000 0.00002 0.06779 D14 -1.58407 0.00000 0.00002 -0.00001 0.00001 -1.58406 D15 2.55741 0.00000 0.00005 -0.00001 0.00004 2.55745 D16 0.51361 0.00000 0.00005 -0.00001 0.00004 0.51364 D17 1.48424 0.00000 0.00002 -0.00001 0.00001 1.48425 D18 -0.65747 0.00000 0.00005 -0.00001 0.00004 -0.65743 D19 -2.70127 0.00000 0.00005 -0.00001 0.00003 -2.70124 D20 -0.00261 0.00000 -0.00002 0.00000 -0.00002 -0.00263 D21 3.13204 0.00000 -0.00004 0.00000 -0.00003 3.13201 D22 -0.00092 0.00000 0.00001 0.00000 0.00001 -0.00091 D23 -3.13544 0.00000 0.00003 0.00000 0.00003 -3.13542 D24 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D25 3.13815 0.00000 -0.00003 0.00000 -0.00003 3.13812 D26 -0.00855 0.00000 0.00007 0.00000 0.00007 -0.00848 D27 -3.13597 0.00000 0.00008 0.00000 0.00008 -3.13589 D28 0.01517 0.00000 -0.00005 0.00000 -0.00004 0.01513 D29 -3.13632 0.00000 -0.00005 0.00001 -0.00004 -3.13636 D30 0.95113 0.00000 0.00007 -0.00001 0.00006 0.95119 D31 3.07342 0.00000 0.00004 -0.00001 0.00003 3.07345 D32 -1.09349 0.00000 0.00005 -0.00001 0.00004 -1.09345 D33 3.07555 0.00000 0.00002 -0.00001 0.00001 3.07556 D34 -1.08535 0.00000 -0.00001 -0.00001 -0.00002 -1.08537 D35 1.03093 0.00000 -0.00001 -0.00001 -0.00001 1.03092 D36 -1.11248 0.00000 0.00005 0.00000 0.00005 -1.11243 D37 1.00981 0.00000 0.00002 0.00000 0.00001 1.00982 D38 3.12608 0.00000 0.00003 0.00000 0.00002 3.12610 D39 -1.04164 0.00000 -0.00006 0.00000 -0.00006 -1.04169 D40 1.09012 0.00000 -0.00004 0.00000 -0.00003 1.09008 D41 -3.12996 0.00000 -0.00004 0.00000 -0.00004 -3.13000 D42 3.12877 0.00000 -0.00005 0.00000 -0.00005 3.12872 D43 -1.02266 0.00000 -0.00003 0.00000 -0.00003 -1.02269 D44 1.04044 0.00000 -0.00003 0.00000 -0.00004 1.04041 D45 1.02425 0.00000 -0.00007 0.00000 -0.00007 1.02418 D46 -3.12718 0.00000 -0.00005 0.00000 -0.00005 -3.12723 D47 -1.06407 0.00000 -0.00005 0.00000 -0.00006 -1.06413 D48 -0.02910 0.00000 0.00002 0.00000 0.00002 -0.02908 D49 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D50 2.04317 0.00000 0.00006 0.00000 0.00006 2.04322 D51 -1.06634 0.00000 0.00003 0.00000 0.00003 -1.06631 D52 -2.13127 0.00000 0.00006 0.00000 0.00006 -2.13121 D53 1.04240 0.00000 0.00003 0.00000 0.00003 1.04243 D54 1.00682 0.00000 -0.00005 0.00001 -0.00004 1.00679 D55 3.10337 0.00000 -0.00005 0.00001 -0.00004 3.10333 D56 -1.08915 0.00000 -0.00006 0.00001 -0.00005 -1.08920 D57 -1.13173 0.00000 -0.00007 0.00001 -0.00005 -1.13179 D58 0.96481 0.00000 -0.00007 0.00001 -0.00006 0.96476 D59 3.05547 0.00000 -0.00008 0.00002 -0.00007 3.05541 D60 3.08480 0.00000 -0.00007 0.00001 -0.00005 3.08474 D61 -1.10184 0.00000 -0.00007 0.00001 -0.00005 -1.10189 D62 0.98882 0.00000 -0.00008 0.00001 -0.00007 0.98875 D63 2.36950 0.00000 0.00008 0.00000 0.00009 2.36958 D64 -0.78756 0.00000 0.00008 0.00000 0.00008 -0.78748 D65 -1.76485 0.00000 0.00010 0.00001 0.00010 -1.76474 D66 1.36128 0.00000 0.00009 0.00001 0.00009 1.36137 D67 0.30947 0.00000 0.00009 0.00001 0.00010 0.30956 D68 -2.84759 0.00000 0.00008 0.00001 0.00009 -2.84750 D69 -0.01466 0.00000 0.00000 -0.00001 0.00000 -0.01467 D70 3.13768 0.00000 0.00001 -0.00001 -0.00001 3.13767 D71 3.10428 0.00000 0.00007 0.00000 0.00007 3.10435 D72 -0.02656 0.00000 0.00007 -0.00001 0.00007 -0.02649 D73 2.83211 0.00000 -0.00005 -0.00002 -0.00008 2.83203 D74 -0.30730 0.00000 -0.00007 -0.00002 -0.00009 -0.30739 D75 -0.32072 0.00000 -0.00006 -0.00002 -0.00007 -0.32080 D76 2.82305 0.00000 -0.00007 -0.00001 -0.00009 2.82296 D77 3.13248 0.00000 -0.00003 0.00001 -0.00002 3.13246 D78 -0.02776 0.00000 -0.00001 0.00001 0.00000 -0.02776 D79 -0.01128 0.00000 -0.00001 0.00000 -0.00001 -0.01129 D80 3.11167 0.00000 0.00001 0.00001 0.00002 3.11168 D81 -3.13611 0.00000 0.00002 -0.00001 0.00001 -3.13610 D82 -0.00097 0.00000 0.00005 -0.00001 0.00004 -0.00093 D83 0.00762 0.00000 0.00000 -0.00001 -0.00001 0.00762 D84 -3.14043 0.00000 0.00004 0.00000 0.00003 -3.14040 D85 0.00725 0.00000 0.00002 0.00000 0.00003 0.00728 D86 3.13918 0.00000 0.00001 0.00000 0.00001 3.13919 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01598 0.00000 -0.00001 0.00000 -0.00001 0.01597 D89 3.13812 0.00000 -0.00003 -0.00001 -0.00004 3.13808 D90 0.00051 0.00000 -0.00002 -0.00001 -0.00003 0.00048 D91 0.00618 0.00000 -0.00001 -0.00001 -0.00002 0.00615 D92 -3.13143 0.00000 -0.00001 -0.00001 -0.00001 -3.13145 D93 3.14147 0.00000 0.00002 0.00001 0.00002 3.14149 D94 0.00298 0.00000 0.00003 0.00000 0.00003 0.00301 D95 -0.00411 0.00000 0.00001 0.00000 0.00002 -0.00409 D96 3.14059 0.00000 0.00002 0.00000 0.00002 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13513 0.00000 -0.00004 0.00000 -0.00004 -3.13516 D99 3.13847 0.00000 -0.00001 0.00000 -0.00001 3.13846 D100 0.00336 0.00000 -0.00004 0.00000 -0.00004 0.00331 D101 -3.10952 0.00000 -0.00003 0.00000 -0.00003 -3.10955 D102 0.02706 0.00000 -0.00001 0.00000 -0.00001 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13829 0.00000 0.00002 0.00000 0.00002 3.13831 D105 -0.02233 0.00000 0.00003 0.00000 0.00003 -0.02230 D106 3.10853 0.00000 0.00004 0.00000 0.00004 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13923 0.00000 0.00001 0.00000 0.00002 3.13925 D110 -0.00036 0.00000 -0.00001 0.00000 -0.00001 -0.00037 D111 0.00269 0.00000 -0.00001 0.00001 0.00000 0.00269 D112 -3.13690 0.00000 -0.00003 0.00000 -0.00003 -3.13693 D113 -3.14046 0.00000 -0.00001 0.00000 -0.00001 -3.14047 D114 0.00051 0.00000 0.00002 0.00000 0.00002 0.00053 D115 -0.00087 0.00000 0.00002 0.00000 0.00001 -0.00086 D116 3.14009 0.00000 0.00005 0.00000 0.00005 3.14014 D117 0.00068 0.00000 -0.00001 0.00000 -0.00001 0.00067 D118 3.14115 0.00000 0.00002 0.00000 0.00002 3.14117 D119 -3.14028 0.00000 -0.00004 0.00000 -0.00004 -3.14032 D120 0.00019 0.00000 -0.00001 0.00000 -0.00002 0.00017 D121 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D122 0.00075 0.00000 -0.00001 0.00000 -0.00001 0.00074 D123 -0.00870 0.00000 -0.00002 0.00000 -0.00002 -0.00872 D124 -3.13974 0.00000 -0.00003 0.00000 -0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000495 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-3.672448D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992871 7.927266 6.676619 2 9 0 -2.008224 10.811956 2.835793 3 9 0 2.410654 9.471208 -0.001256 4 8 0 1.072967 8.393580 4.469790 5 7 0 1.117553 11.168656 5.085057 6 7 0 2.150436 10.905434 5.917324 7 7 0 2.702087 12.547885 4.464188 8 7 0 -0.511193 7.358207 6.485998 9 7 0 3.789629 4.282795 11.979340 10 6 0 3.071512 11.757049 5.506391 11 6 0 1.466684 12.143146 4.227429 12 6 0 -0.105004 10.395907 5.144851 13 6 0 -0.064658 9.168949 4.192748 14 6 0 -1.365131 8.318990 4.371649 15 6 0 -1.373255 7.103708 3.433125 16 6 0 -1.499131 7.858963 5.799887 17 6 0 -2.209190 7.235613 8.040152 18 6 0 -0.890803 7.007280 7.765117 19 6 0 2.997909 4.745140 11.268972 20 6 0 0.109867 6.429480 8.681368 21 6 0 -0.108303 6.399069 10.064152 22 6 0 0.832888 5.844399 10.916436 23 6 0 2.017670 5.317007 10.389939 24 6 0 2.251522 5.349757 9.010899 25 6 0 1.300892 5.903249 8.167512 26 6 0 0.061707 9.652647 2.750732 27 6 0 1.187197 9.326293 1.996238 28 6 0 1.312100 9.800872 0.700749 29 6 0 0.351374 10.601342 0.105454 30 6 0 -0.777130 10.933125 0.846803 31 6 0 -0.900394 10.457874 2.141108 32 1 0 4.041855 11.814038 5.978997 33 1 0 0.798888 12.522186 3.467287 34 1 0 0.906299 7.948043 5.319926 35 1 0 -2.219953 8.956323 4.135330 36 1 0 -2.757670 7.021932 8.945369 37 1 0 -1.011542 6.826241 10.485614 38 1 0 0.658305 5.826308 11.985996 39 1 0 3.170391 4.941396 8.606007 40 1 0 1.475831 5.924989 7.098379 41 1 0 1.960871 8.706620 2.429096 42 1 0 0.483685 10.955187 -0.909694 43 1 0 -1.560759 11.556273 0.432860 44 1 0 -0.945951 11.045308 4.899823 45 1 0 -0.211074 10.061048 6.177046 46 1 0 -0.493688 6.482361 3.614221 47 1 0 -2.269521 6.501839 3.599603 48 1 0 -1.364692 7.426072 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903357 0.000000 3 F 8.727878 5.419681 0.000000 4 O 4.649579 4.244081 4.789670 0.000000 5 N 5.471312 3.867415 5.515798 2.842813 0.000000 6 N 5.991629 5.176777 6.095433 3.092847 1.352332 7 N 7.660125 5.277513 5.430568 4.462322 2.190548 8 N 2.553212 5.243423 7.422023 2.765259 4.374353 9 N 9.348975 12.643160 13.128438 8.981768 10.103772 10 C 7.267284 5.816271 5.999666 4.047426 2.083672 11 C 6.607557 3.972871 5.090394 3.777962 1.344266 12 C 4.096374 3.021107 5.802243 2.419223 1.447536 13 C 4.035569 2.884137 4.879365 1.404329 2.488506 14 C 2.848837 2.997883 5.891219 2.441212 3.846202 15 C 3.717749 3.809343 5.631873 2.953378 5.045473 16 C 1.733373 4.214878 7.179068 2.944599 4.279261 17 C 1.718069 6.317909 9.539659 4.986073 5.938739 18 C 2.539663 6.326328 8.791309 4.078897 5.341653 19 C 8.191769 11.531961 12.235139 7.952697 9.112524 20 C 3.986147 7.606784 9.483338 4.745803 6.033960 21 C 4.704413 8.679427 10.821074 6.055606 7.003075 22 C 6.078718 9.901784 11.612023 6.936513 7.901501 23 C 6.760748 10.171893 11.197712 6.738393 7.949451 24 C 6.292541 9.279708 9.911136 5.592452 7.110394 25 C 4.975521 7.966987 8.982799 4.463950 6.104068 26 C 5.264976 2.373994 3.622694 2.358613 2.976939 27 C 6.429324 3.622535 2.346877 2.646027 3.597215 28 C 7.599618 4.074954 1.344735 4.030300 4.596829 29 C 7.843141 3.614804 2.351431 4.943919 5.070042 30 C 6.923254 2.342296 3.608099 4.795641 4.648451 31 C 5.599401 1.354713 4.065252 3.684863 3.639252 32 H 8.067282 6.891107 6.626696 4.774048 3.125251 33 H 6.766871 3.347170 4.892550 4.257408 2.133254 34 H 4.128507 4.781983 5.735687 0.974174 3.236068 35 H 2.848598 2.275302 6.230487 3.357360 4.115257 36 H 2.454013 7.228615 10.618505 6.048637 6.864013 37 H 4.432422 8.683264 11.343797 6.556819 7.249526 38 H 6.777507 10.756081 12.651097 7.953376 8.739253 39 H 7.115037 9.725065 9.756094 5.781440 7.442445 40 H 4.914905 7.361435 7.990894 3.628460 5.628310 41 H 6.571788 4.511270 2.587182 2.247398 3.718459 42 H 8.877324 4.500977 2.596279 5.987314 6.031949 43 H 7.362416 2.555058 4.506449 5.765062 5.382057 44 H 4.131473 2.333044 6.145337 3.360449 2.075470 45 H 3.541326 3.867503 6.737417 2.709970 2.045601 46 H 4.208556 4.652436 5.517253 2.615179 5.169218 47 H 3.467435 4.385065 6.609643 3.938037 5.954664 48 H 4.613161 3.475269 4.914438 3.347494 5.237778 6 7 8 9 10 6 N 0.000000 7 N 2.261320 0.000000 8 N 4.471071 6.430058 0.000000 9 N 9.126574 11.223724 7.624437 0.000000 10 C 1.320036 1.359442 5.757189 9.913589 0.000000 11 C 2.203450 1.321396 5.648785 11.281548 2.088130 12 C 2.437897 3.601953 3.345339 9.962357 3.474719 13 C 3.300936 4.375588 2.955871 9.968001 4.273112 14 C 4.630120 5.868082 2.474426 10.036901 5.726404 15 C 5.748109 6.878267 3.182445 10.375487 6.760767 16 C 4.755430 6.435861 1.302892 8.885134 6.014316 17 C 6.081145 8.070216 2.305128 7.760294 7.399267 18 C 5.278170 7.382635 1.379637 6.862139 6.584990 19 C 8.204119 10.357385 6.482188 1.159830 9.076322 20 C 5.642520 7.870140 2.463311 5.387534 6.872759 21 C 6.527282 8.778715 3.726319 4.831194 7.719609 22 C 7.234717 9.490107 4.871031 3.508660 8.321025 23 C 7.159080 9.373823 5.079606 2.595309 8.150691 24 C 6.359715 8.525763 4.247539 3.509391 7.348969 25 C 5.550399 7.734930 2.868457 4.832155 6.669606 26 C 3.994942 4.276674 4.420959 11.309285 4.591415 27 C 4.335484 4.331781 5.188047 11.483547 4.666947 28 C 5.397732 4.862265 6.539122 12.798201 5.478718 29 C 6.091545 5.321038 7.209250 13.882896 6.156698 30 C 5.855048 5.272369 6.682161 13.748293 6.099398 31 C 4.875210 4.768932 5.351399 12.526720 5.365540 32 H 2.099246 2.151315 6.390753 9.632620 1.080819 33 H 3.231602 2.148636 6.123366 12.218312 3.147729 34 H 3.263575 5.011556 1.927929 8.129910 4.385368 35 H 5.106352 6.101962 3.316546 10.930940 6.141944 36 H 6.952708 8.968059 3.347872 7.718483 8.259980 37 H 6.892547 9.098672 4.065744 5.634854 8.110294 38 H 8.053121 10.292436 5.827901 3.491084 9.109475 39 H 6.621108 8.673675 4.887686 3.492362 7.488025 40 H 5.162830 7.232249 2.525349 5.645728 6.252484 41 H 4.127765 4.409798 4.938398 10.682778 4.473074 42 H 7.027710 6.027985 8.283979 14.885473 6.964624 43 H 6.654014 5.950358 7.440822 14.657809 6.873061 44 H 3.262282 3.969345 4.037286 10.875517 4.124865 45 H 2.521343 4.195801 2.736946 9.113751 3.755206 46 H 5.644399 6.908401 3.002418 9.651948 6.641784 47 H 6.655787 7.875219 3.486597 10.576269 7.731734 48 H 6.075144 6.861184 4.184982 11.331884 6.939169 11 12 13 14 15 11 C 0.000000 12 C 2.522838 0.000000 13 C 3.345454 1.553562 0.000000 14 C 4.760688 2.549382 1.563863 0.000000 15 C 5.838845 3.921357 2.560209 1.535514 0.000000 16 C 5.442693 2.967954 2.521244 1.506467 2.487533 17 C 7.220304 4.774707 4.810335 3.917148 4.684110 18 C 6.667091 4.355005 4.256424 3.668950 4.359841 19 C 10.327559 8.891800 8.889451 8.909634 9.277414 20 C 7.370517 5.318428 5.261450 4.931485 5.495298 21 C 8.339206 6.338316 6.492112 6.137614 6.787278 22 C 9.209708 7.409930 7.554217 7.334107 7.902713 23 C 9.212833 7.603415 7.588064 7.528284 7.942792 24 C 8.345519 6.779615 6.570045 6.589322 6.879456 25 C 7.381603 5.594373 5.322431 5.229919 5.568356 26 C 3.218257 2.512376 1.526218 2.538086 3.003642 27 C 3.604301 3.567579 2.533092 3.629272 3.682450 28 C 4.236462 4.702371 3.806422 4.779022 4.685264 29 C 4.540017 5.064188 4.350955 5.133804 5.126517 30 C 4.234086 4.383328 3.849062 4.427639 4.659276 31 C 3.577141 3.107886 2.563008 3.125079 3.625373 32 H 3.131742 4.461315 5.201022 6.635845 7.615254 33 H 1.080481 2.855224 3.537825 4.813285 5.837746 34 H 4.371095 2.654322 1.924552 2.489222 3.077220 35 H 4.873973 2.750372 2.166518 1.092136 2.154570 36 H 8.144383 5.732739 5.869361 4.953831 5.684025 37 H 8.577644 6.487533 6.781227 6.303483 7.067209 38 H 10.037494 8.262273 8.510619 8.263537 8.883164 39 H 8.598823 7.242893 6.914810 7.064622 7.216579 40 H 6.848936 5.128784 4.619423 4.608401 4.789651 41 H 3.909979 3.807474 2.725250 3.871183 3.833248 42 H 5.363541 6.108753 5.433806 6.185486 6.094439 43 H 4.889641 5.066412 4.698340 5.102189 5.372344 44 H 2.734625 1.090391 2.190287 2.808468 4.227292 45 H 3.309231 1.090325 2.180531 2.761535 4.198289 46 H 6.021924 4.220160 2.781459 2.169404 1.092019 47 H 6.795421 4.715580 3.510943 2.171638 1.092362 48 H 5.800460 4.242465 2.824763 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431365 0.000000 18 C 2.226557 1.365988 0.000000 19 C 7.734996 6.613745 5.702312 0.000000 20 C 3.596559 2.537525 1.474690 4.227704 0.000000 21 C 4.716954 3.034816 2.503556 3.719627 1.400219 22 C 5.972927 4.411658 3.775475 2.453563 2.420868 23 C 6.316487 5.202778 4.266841 1.435479 2.792225 24 C 5.538422 4.939307 3.764780 2.453884 2.420966 25 C 4.155791 3.756606 2.486832 3.720234 1.399824 26 C 3.866634 6.243155 5.748852 10.259888 6.750079 27 C 4.882331 7.241221 6.555598 10.499963 7.364994 28 C 6.138015 8.535038 7.909629 11.835950 8.746538 29 C 6.585710 8.991332 8.551650 12.881125 9.539867 30 C 5.874078 8.213808 7.955391 12.695025 9.080198 31 C 4.527635 6.847965 6.598194 11.452073 7.747489 32 H 6.810083 8.017849 7.115214 8.890612 7.194221 33 H 5.698031 7.609697 7.193093 11.233184 8.048756 34 H 2.454463 4.196838 3.177037 7.072805 3.773544 35 H 2.120031 4.267153 4.329060 9.790250 5.699076 36 H 3.489786 1.079773 2.208711 6.611324 2.939977 37 H 4.822894 2.753586 2.729187 4.584793 2.161084 38 H 6.859605 5.077240 4.648683 2.675219 3.403699 39 H 6.179882 5.875671 4.633386 2.675752 3.403950 40 H 3.778457 4.022940 2.686419 4.593758 2.150865 41 H 4.904321 7.144034 6.284339 9.742288 6.906699 42 H 7.650924 10.059152 9.629514 13.899853 10.611798 43 H 6.517582 8.772654 8.654720 13.586549 9.854588 44 H 3.356920 5.096196 4.951628 9.788371 6.059762 45 H 2.578860 3.930231 3.508490 8.030203 4.422999 46 H 2.771838 4.806162 4.202758 8.590948 5.103240 47 H 2.697506 4.501171 4.416768 9.468423 5.611690 48 H 3.440345 5.716548 5.412656 10.250077 6.538707 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414314 2.789099 2.407620 1.386129 0.000000 26 C 8.006297 9.043019 8.998947 7.905684 6.703362 27 C 8.679758 9.582225 9.339072 8.133332 7.057958 28 C 10.062958 10.965563 10.699686 9.473833 8.422834 29 C 10.818783 11.821069 11.682096 10.511739 9.379256 30 C 10.293906 11.396700 11.420294 10.344041 9.121984 31 C 8.937333 10.064531 10.148242 9.122579 7.868151 32 H 7.951993 8.385247 8.109571 7.361022 6.873129 33 H 9.046225 10.004190 10.065940 9.180714 8.133539 34 H 5.092781 5.979266 5.819152 4.709989 3.527836 35 H 6.793346 8.061471 8.385834 7.534758 6.162475 36 H 2.942580 4.261900 5.272326 5.281333 4.281173 37 H 1.084411 2.133434 3.385715 3.873291 3.401892 38 H 2.146912 1.083866 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156910 1.083981 2.147665 40 H 3.395592 3.872651 3.390811 2.142503 1.083568 41 H 8.240167 9.027712 8.652614 7.394128 6.420582 42 H 11.896805 12.887957 12.721002 11.531013 10.420440 43 H 11.021260 12.176223 12.283201 11.253314 9.998529 44 H 6.997106 8.149439 8.469821 7.717777 6.493602 45 H 5.341371 6.428981 6.724708 6.024232 4.851318 46 H 6.461971 7.449103 7.319516 6.159797 4.928320 47 H 6.817025 7.974535 8.117420 7.144876 5.828546 48 H 7.844297 8.946457 8.938400 7.824995 6.542885 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405802 1.385322 0.000000 29 C 2.825142 2.428871 1.384964 0.000000 30 C 2.442993 2.785981 2.380801 1.390396 0.000000 31 C 1.394873 2.378970 2.720554 2.394033 1.384299 32 H 5.561914 5.495481 6.274097 7.041931 7.094931 33 H 3.048137 3.539562 3.914418 3.897669 3.446140 34 H 3.196837 3.609069 4.993440 5.876960 5.635022 35 H 2.758251 4.039958 4.998500 5.055463 4.099254 36 H 7.296786 8.316398 9.605170 10.031073 9.209057 37 H 8.304748 9.118894 10.487675 11.129091 10.479891 38 H 10.014335 10.598343 11.982546 12.807905 12.337815 39 H 8.132898 8.176149 9.463659 10.594397 10.568300 40 H 5.898916 6.138731 7.481908 8.487266 8.321025 41 H 2.145982 1.081634 2.146037 3.402905 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410091 3.868880 3.377354 2.162254 1.083392 44 H 2.751994 3.992009 4.927437 4.986595 4.058085 45 H 3.461333 4.469248 5.690130 6.121478 5.430693 46 H 3.332385 3.678477 4.770923 5.476457 5.248642 47 H 4.010336 4.743123 5.667008 5.990333 5.425996 48 H 2.668842 3.205879 3.956879 4.271329 3.876167 31 32 33 34 35 31 C 0.000000 32 H 6.402687 0.000000 33 H 2.984576 4.162571 0.000000 34 H 4.434892 5.021156 4.936253 0.000000 35 H 2.823616 7.125720 4.719646 3.491897 0.000000 36 H 7.845581 8.831602 8.538811 5.237002 5.212244 37 H 9.101203 8.409789 9.218372 5.623245 6.806146 38 H 10.991031 9.131558 10.836187 6.999982 8.928288 39 H 9.423254 7.409037 9.460383 4.996435 8.072323 40 H 7.125168 6.520613 7.560826 2.753182 5.623830 41 H 3.366996 5.156388 4.121479 3.169300 4.522485 42 H 3.386796 7.800786 4.659700 6.930346 6.062786 43 H 2.135574 7.887672 3.963416 6.556609 4.571932 44 H 2.820932 5.160792 2.697739 3.633231 2.563472 45 H 4.113566 4.604303 3.797370 2.539285 3.069954 46 H 4.259128 7.388511 6.178335 2.649078 3.061378 47 H 4.433049 8.585712 6.758493 3.890611 2.512758 48 H 3.077192 7.833852 5.640302 3.743935 2.474053 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726925 2.457520 0.000000 39 H 6.291717 4.957230 4.303251 0.000000 40 H 4.747335 4.297981 4.956500 2.472232 0.000000 41 H 8.219770 8.790822 10.066142 7.334444 5.456642 42 H 11.095006 12.212164 13.879291 11.572927 9.508758 43 H 9.718830 11.123521 13.085554 11.529992 9.239123 44 H 5.986345 7.000421 8.945695 8.242440 6.075882 45 H 4.835803 5.446879 7.241046 6.598863 4.560865 46 H 5.817035 6.899454 8.476091 6.381063 4.040918 47 H 5.393145 7.007489 8.908429 7.555906 5.157698 48 H 6.714364 8.125947 9.936994 8.086106 5.700442 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474770 5.983516 4.537933 0.000000 45 H 4.538607 7.176633 6.087119 1.772036 0.000000 46 H 3.518055 6.436399 6.083115 4.762121 4.410776 47 H 4.911961 6.909863 6.006489 4.907700 4.852668 48 H 3.563809 5.172626 4.574449 4.424450 4.755962 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729772 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4915746744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4491190037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000013 -0.000019 0.000021 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3648 3623. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3648 3623. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 0.000000791 0.000001167 0.000000669 2 9 0.000000557 0.000001797 0.000000566 3 9 -0.000001446 -0.000000294 -0.000000547 4 8 -0.000000824 -0.000000399 0.000000575 5 7 0.000000493 -0.000000852 0.000000687 6 7 0.000002453 -0.000000527 -0.000000731 7 7 0.000001531 -0.000001482 0.000000540 8 7 -0.000000694 0.000000812 -0.000001002 9 7 -0.000000620 -0.000002845 -0.000002181 10 6 0.000003706 -0.000002221 0.000000175 11 6 0.000001114 -0.000000418 -0.000001427 12 6 0.000000881 0.000000873 -0.000000150 13 6 -0.000000790 -0.000000492 -0.000000015 14 6 -0.000000134 0.000002371 0.000001551 15 6 -0.000001054 0.000001853 0.000000680 16 6 -0.000001417 0.000001733 -0.000000752 17 6 0.000000452 0.000001550 0.000001523 18 6 -0.000000487 -0.000000423 0.000001762 19 6 0.000000572 -0.000002947 -0.000001706 20 6 -0.000000447 -0.000000286 -0.000000087 21 6 -0.000000275 -0.000000620 -0.000000054 22 6 0.000000872 -0.000001331 -0.000000652 23 6 -0.000000090 -0.000001959 -0.000000466 24 6 -0.000000573 -0.000001640 -0.000000813 25 6 -0.000000101 -0.000001066 -0.000001041 26 6 -0.000000717 0.000000788 0.000000500 27 6 -0.000000702 -0.000000397 0.000000118 28 6 -0.000000557 -0.000000052 -0.000000846 29 6 -0.000001647 0.000000965 0.000000656 30 6 -0.000000396 0.000001113 0.000001952 31 6 0.000000063 0.000001903 -0.000000403 32 1 0.000002220 -0.000002247 -0.000000798 33 1 0.000001476 0.000000163 0.000000165 34 1 0.000000157 -0.000000057 -0.000001259 35 1 -0.000000251 0.000001418 0.000001067 36 1 0.000000523 0.000001598 0.000000887 37 1 0.000000982 0.000000315 0.000000146 38 1 0.000000818 -0.000001008 -0.000000280 39 1 -0.000000820 -0.000002280 -0.000001849 40 1 -0.000000929 -0.000000920 -0.000000935 41 1 -0.000000951 -0.000000764 -0.000000544 42 1 -0.000000944 0.000000871 0.000000336 43 1 0.000000039 0.000001814 0.000001282 44 1 0.000001984 0.000000312 0.000000776 45 1 0.000000854 -0.000000274 0.000000753 46 1 -0.000001955 0.000000641 -0.000000184 47 1 -0.000001886 0.000002114 0.000000931 48 1 -0.000001833 0.000001632 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001931 RMS 0.000000371 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 DE= -3.33D-09 DEPred=-3.67D-09 R= 9.06D-01 Trust test= 9.06D-01 RLast= 4.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00288 0.00365 0.00500 0.00630 Eigenvalues --- 0.00774 0.00871 0.00910 0.01127 0.01292 Eigenvalues --- 0.01444 0.01601 0.01794 0.01870 0.01944 Eigenvalues --- 0.01979 0.02024 0.02067 0.02119 0.02166 Eigenvalues --- 0.02175 0.02181 0.02212 0.02265 0.02288 Eigenvalues --- 0.02347 0.02404 0.02486 0.02599 0.02698 Eigenvalues --- 0.03032 0.03413 0.03799 0.03823 0.04221 Eigenvalues --- 0.04326 0.04614 0.05082 0.05152 0.05454 Eigenvalues --- 0.05549 0.05798 0.05951 0.06346 0.06777 Eigenvalues --- 0.07422 0.08054 0.08559 0.08834 0.10091 Eigenvalues --- 0.11731 0.13148 0.13269 0.13653 0.13760 Eigenvalues --- 0.14234 0.14518 0.15159 0.15346 0.15386 Eigenvalues --- 0.15745 0.15870 0.15978 0.16060 0.16518 Eigenvalues --- 0.16839 0.17040 0.18850 0.19249 0.19975 Eigenvalues --- 0.20648 0.21443 0.21517 0.21801 0.22236 Eigenvalues --- 0.22532 0.22635 0.23103 0.23518 0.24097 Eigenvalues --- 0.24335 0.25175 0.25563 0.25773 0.27090 Eigenvalues --- 0.27722 0.28825 0.29487 0.29699 0.30211 Eigenvalues --- 0.31172 0.32311 0.33491 0.33950 0.34137 Eigenvalues --- 0.34396 0.34520 0.34753 0.35029 0.35211 Eigenvalues --- 0.35404 0.35490 0.35541 0.35566 0.35595 Eigenvalues --- 0.35730 0.36198 0.36308 0.36483 0.36684 Eigenvalues --- 0.37164 0.37479 0.37595 0.38825 0.40326 Eigenvalues --- 0.41018 0.42783 0.43056 0.43583 0.44249 Eigenvalues --- 0.44492 0.45548 0.45905 0.46587 0.47358 Eigenvalues --- 0.47900 0.48454 0.49139 0.49417 0.50404 Eigenvalues --- 0.51597 0.52139 0.53120 0.53567 0.59073 Eigenvalues --- 0.61971 0.66363 1.26512 Eigenvalue 1 is 3.62D-08 Eigenvector: D62 D56 D59 D60 D54 1 -0.28029 -0.27948 -0.27919 -0.27022 -0.26941 D57 D61 D55 D58 D64 1 -0.26912 -0.26536 -0.26455 -0.26427 -0.12175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 150 149 148 147 146 RFO step: Lambda=-6.44788486D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09197 0.00696 0.02082 0.63420 0.24605 Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 -0.00001 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01597 D89 3.13808 0.00000 0.00001 0.00000 0.00001 3.13809 D90 0.00048 0.00000 0.00001 0.00000 0.00001 0.00048 D91 0.00615 0.00000 0.00001 0.00000 0.00001 0.00617 D92 -3.13145 0.00000 0.00001 0.00000 0.00001 -3.13144 D93 3.14149 0.00000 -0.00001 0.00000 -0.00001 3.14148 D94 0.00301 0.00000 0.00000 0.00000 -0.00001 0.00300 D95 -0.00409 0.00000 0.00000 0.00000 -0.00001 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 -0.00001 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 -0.00001 -0.00038 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13179 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.997202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992862 7.927271 6.676625 2 9 0 -2.008221 10.811957 2.835785 3 9 0 2.410651 9.471195 -0.001266 4 8 0 1.072974 8.393583 4.469789 5 7 0 1.117550 11.168672 5.085047 6 7 0 2.150445 10.905464 5.917306 7 7 0 2.702060 12.547928 4.464172 8 7 0 -0.511184 7.358215 6.486003 9 7 0 3.789590 4.282716 11.979350 10 6 0 3.071505 11.757098 5.506373 11 6 0 1.466664 12.143168 4.227416 12 6 0 -0.104998 10.395911 5.144845 13 6 0 -0.064652 9.168950 4.192748 14 6 0 -1.365123 8.318995 4.371656 15 6 0 -1.373245 7.103714 3.433132 16 6 0 -1.499124 7.858970 5.799892 17 6 0 -2.209177 7.235627 8.040161 18 6 0 -0.890792 7.007289 7.765125 19 6 0 2.997883 4.745081 11.268981 20 6 0 0.109876 6.429482 8.681377 21 6 0 -0.108302 6.399061 10.064159 22 6 0 0.832880 5.844375 10.916444 23 6 0 2.017660 5.316976 10.389950 24 6 0 2.251523 5.349742 9.010911 25 6 0 1.300903 5.903250 8.167523 26 6 0 0.061709 9.652643 2.750728 27 6 0 1.187197 9.326283 1.996232 28 6 0 1.312098 9.800861 0.700742 29 6 0 0.351370 10.601330 0.105446 30 6 0 -0.777131 10.933117 0.846798 31 6 0 -0.900391 10.457872 2.141103 32 1 0 4.041850 11.814101 5.978973 33 1 0 0.798858 12.522200 3.467279 34 1 0 0.906311 7.948046 5.319925 35 1 0 -2.219946 8.956326 4.135335 36 1 0 -2.757656 7.021954 8.945382 37 1 0 -1.011539 6.826239 10.485620 38 1 0 0.658290 5.826277 11.986004 39 1 0 3.170391 4.941380 8.606020 40 1 0 1.475850 5.925001 7.098392 41 1 0 1.960869 8.706608 2.429089 42 1 0 0.483677 10.955171 -0.909704 43 1 0 -1.560762 11.556263 0.432854 44 1 0 -0.945950 11.045302 4.899815 45 1 0 -0.211068 10.061052 6.177042 46 1 0 -0.493678 6.482366 3.614229 47 1 0 -2.269512 6.501846 3.599611 48 1 0 -1.364681 7.426077 2.389542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903365 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649580 4.244086 4.789672 0.000000 5 N 5.471315 3.867411 5.515806 2.842824 0.000000 6 N 5.991645 5.176777 6.095435 3.092862 1.352333 7 N 7.660127 5.277498 5.430593 4.462346 2.190549 8 N 2.553211 5.243429 7.422025 2.765260 4.374361 9 N 9.348975 12.643195 13.128479 8.981801 10.103841 10 C 7.267297 5.816265 5.999680 4.047451 2.083674 11 C 6.607555 3.972856 5.090413 3.777979 1.344267 12 C 4.096375 3.021111 5.802245 2.419222 1.447536 13 C 4.035570 2.884143 4.879367 1.404329 2.488511 14 C 2.848836 2.997888 5.891220 2.441211 3.846199 15 C 3.717748 3.809342 5.631867 2.953372 5.045470 16 C 1.733372 4.214884 7.179070 2.944601 4.279266 17 C 1.718070 6.317915 9.539661 4.986075 5.938742 18 C 2.539665 6.326337 8.791313 4.078901 5.341663 19 C 8.191770 11.531993 12.235173 7.952726 9.112585 20 C 3.986149 7.606797 9.483347 4.745811 6.033980 21 C 4.704413 8.679444 10.821087 6.055619 7.003103 22 C 6.078718 9.901806 11.612044 6.936531 7.901541 23 C 6.760750 10.171919 11.197738 6.738416 7.949499 24 C 6.292544 9.279730 9.911157 5.592472 7.110432 25 C 4.975525 7.967003 8.982810 4.463961 6.104092 26 C 5.264977 2.373995 3.622695 2.358614 2.976943 27 C 6.429324 3.622536 2.346878 2.646027 3.597225 28 C 7.599619 4.074953 1.344735 4.030301 4.596835 29 C 7.843142 3.614800 2.351431 4.943920 5.070043 30 C 6.923255 2.342292 3.608099 4.795642 4.648447 31 C 5.599405 1.354713 4.065252 3.684866 3.639248 32 H 8.067301 6.891101 6.626709 4.774076 3.125254 33 H 6.766862 3.347149 4.892577 4.257422 2.133256 34 H 4.128513 4.781991 5.735686 0.974172 3.236081 35 H 2.848598 2.275308 6.230488 3.357359 4.115253 36 H 2.454012 7.228620 10.618506 6.048638 6.864013 37 H 4.432421 8.683277 11.343807 6.556828 7.249547 38 H 6.777506 10.756105 12.651119 7.953396 8.739296 39 H 7.115040 9.725087 9.756116 5.781460 7.442484 40 H 4.914912 7.361447 7.990900 3.628465 5.628322 41 H 6.571787 4.511271 2.587184 2.247398 3.718475 42 H 8.877324 4.500973 2.596280 5.987315 6.031950 43 H 7.362416 2.555051 4.506449 5.765063 5.382052 44 H 4.131467 2.333042 6.145337 3.360445 2.075468 45 H 3.541325 3.867507 6.737420 2.709969 2.045605 46 H 4.208555 4.652438 5.517249 2.615174 5.169219 47 H 3.467432 4.385061 6.609635 3.938032 5.954660 48 H 4.613160 3.475264 4.914428 3.347485 5.237770 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471092 6.430075 0.000000 9 N 9.126663 11.223830 7.624449 0.000000 10 C 1.320036 1.359442 5.757214 9.913701 0.000000 11 C 2.203450 1.321396 5.648794 11.281630 2.088132 12 C 2.437902 3.601953 3.345338 9.962401 3.474723 13 C 3.300946 4.375598 2.955871 9.968031 4.273126 14 C 4.630127 5.868084 2.474424 10.036914 5.726412 15 C 5.748114 6.878272 3.182442 10.375487 6.760777 16 C 4.755447 6.435870 1.302892 8.885144 6.014334 17 C 6.081162 8.070222 2.305128 7.760290 7.399283 18 C 5.278194 7.382652 1.379639 6.862140 6.585016 19 C 8.204200 10.357478 6.482199 1.159830 9.076423 20 C 5.642555 7.870172 2.463316 5.387535 6.872800 21 C 6.527328 8.778756 3.726324 4.831194 7.719660 22 C 7.234776 9.490167 4.871039 3.508659 8.321094 23 C 7.159147 9.373895 5.079617 2.595308 8.150772 24 C 6.359769 8.525825 4.247549 3.509391 7.349039 25 C 5.550437 7.734972 2.868465 4.832155 6.669654 26 C 3.994946 4.276683 4.420960 11.309319 4.591424 27 C 4.335491 4.331805 5.188047 11.483583 4.666965 28 C 5.397733 4.862281 6.539123 12.798239 5.478728 29 C 6.091542 5.321041 7.209251 13.882933 6.156699 30 C 5.855042 5.272360 6.682162 13.748327 6.099392 31 C 4.875207 4.768924 5.351403 12.526755 5.365536 32 H 2.099246 2.151316 6.390784 9.632753 1.080819 33 H 3.231603 2.148636 6.123369 12.218385 3.147731 34 H 3.263596 5.011581 1.927935 8.129938 4.385397 35 H 5.106357 6.101957 3.316544 10.930953 6.141948 36 H 6.952723 8.968061 3.347873 7.718473 8.259993 37 H 6.892584 9.098702 4.065746 5.634854 8.110334 38 H 8.053183 10.292499 5.827908 3.491084 9.109547 39 H 6.621162 8.673743 4.887695 3.492363 7.488098 40 H 5.162853 7.232279 2.525357 5.645728 6.252519 41 H 4.127780 4.409837 4.938397 10.682815 4.473106 42 H 7.027706 6.027988 8.283980 14.885511 6.964623 43 H 6.654007 5.950342 7.440822 14.657842 6.873050 44 H 3.262286 3.969338 4.037280 10.875557 4.124865 45 H 2.521357 4.195806 2.736943 9.113793 3.755217 46 H 5.644409 6.908415 3.002416 9.651948 6.641803 47 H 6.655793 7.875221 3.486595 10.576261 7.731744 48 H 6.075143 6.861182 4.184980 11.331887 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345460 1.553561 0.000000 14 C 4.760685 2.549375 1.563859 0.000000 15 C 5.838841 3.921348 2.560201 1.535514 0.000000 16 C 5.442696 2.967953 2.521244 1.506466 2.487531 17 C 7.220304 4.774706 4.810334 3.917148 4.684112 18 C 6.667101 4.355008 4.256426 3.668950 4.359842 19 C 10.327631 8.891838 8.889478 8.909645 9.277415 20 C 7.370539 5.318438 5.261457 4.931488 5.495298 21 C 8.339236 6.338333 6.492123 6.137617 6.787278 22 C 9.209754 7.409955 7.554234 7.334113 7.902713 23 C 9.212889 7.603445 7.588085 7.528293 7.942794 24 C 8.345565 6.779637 6.570062 6.589331 6.879460 25 C 7.381632 5.594384 5.322440 5.229926 5.568360 26 C 3.218263 2.512377 1.526220 2.538085 3.003633 27 C 3.604320 3.567581 2.533093 3.629270 3.682439 28 C 4.236476 4.702372 3.806423 4.779022 4.685257 29 C 4.540020 5.064189 4.350956 5.133804 5.126511 30 C 4.234078 4.383328 3.849064 4.427639 4.659271 31 C 3.577132 3.107886 2.563011 3.125081 3.625370 32 H 3.131744 4.461321 5.201037 6.635856 7.615268 33 H 1.080481 2.855222 3.537830 4.813278 5.837738 34 H 4.371112 2.654325 1.924553 2.489223 3.077216 35 H 4.873965 2.750368 2.166517 1.092135 2.154568 36 H 8.144379 5.732735 5.869360 4.953830 5.684028 37 H 8.577665 6.487545 6.781234 6.303483 7.067207 38 H 10.037542 8.262300 8.510637 8.263543 8.883163 39 H 8.598873 7.242915 6.914827 7.064632 7.216584 40 H 6.848955 5.128787 4.619428 4.608408 4.789659 41 H 3.910008 3.807477 2.725250 3.871180 3.833235 42 H 5.363544 6.108754 5.433807 6.185487 6.094432 43 H 4.889628 5.066412 4.698341 5.102189 5.372339 44 H 2.734618 1.090390 2.190280 2.808452 4.227275 45 H 3.309234 1.090326 2.180529 2.761526 4.198279 46 H 6.021929 4.220153 2.781453 2.169405 1.092020 47 H 6.795415 4.715571 3.510934 2.171636 1.092362 48 H 5.800452 4.242453 2.824753 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431365 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735005 6.613742 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716958 3.034813 2.503555 3.719628 1.400220 22 C 5.972933 4.411654 3.775476 2.453563 2.420870 23 C 6.316496 5.202776 4.266844 1.435478 2.792227 24 C 5.538431 4.939308 3.764782 2.453884 2.420967 25 C 4.155799 3.756609 2.486836 3.720234 1.399826 26 C 3.866636 6.243156 5.748855 10.259918 6.750088 27 C 4.882332 7.241221 6.555601 10.499994 7.365001 28 C 6.138017 8.535039 7.909632 11.835982 8.746546 29 C 6.585711 8.991333 8.551654 12.881156 9.539875 30 C 5.874079 8.213809 7.955394 12.695055 9.080205 31 C 4.527639 6.847968 6.598200 11.452103 7.747499 32 H 6.810105 8.017872 7.115247 8.890731 7.194271 33 H 5.698028 7.609690 7.193097 11.233247 8.048772 34 H 2.454470 4.196844 3.177044 7.072830 3.773553 35 H 2.120030 4.267152 4.329061 9.790262 5.699079 36 H 3.489785 1.079773 2.208711 6.611316 2.939976 37 H 4.822895 2.753580 2.729185 4.584794 2.161083 38 H 6.859610 5.077234 4.648684 2.675220 3.403700 39 H 6.179891 5.875672 4.633389 2.675752 3.403951 40 H 3.778466 4.022947 2.686425 4.593757 2.150867 41 H 4.904321 7.144033 6.284341 9.742319 6.906706 42 H 7.650924 10.059153 9.629517 13.899885 10.611805 43 H 6.517582 8.772654 8.654722 13.586577 9.854594 44 H 3.356912 5.096189 4.951625 9.788406 6.059767 45 H 2.578856 3.930227 3.508490 8.030240 4.423008 46 H 2.771837 4.806164 4.202759 8.590947 5.103240 47 H 2.697503 4.501174 4.416769 9.468417 5.611690 48 H 3.440343 5.716550 5.412656 10.250080 6.538708 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006309 9.043037 8.998970 7.905703 6.703373 27 C 8.679770 9.582244 9.339096 8.133351 7.057968 28 C 10.062970 10.965583 10.699710 9.473853 8.422845 29 C 10.818795 11.821089 11.682120 10.511758 9.379267 30 C 10.293918 11.396719 11.420317 10.344059 9.121995 31 C 8.937347 10.064551 10.148266 9.122599 7.868164 32 H 7.952055 8.385329 8.109667 7.361105 6.873187 33 H 9.046248 10.004227 10.065988 9.180754 8.133563 34 H 5.092794 5.979285 5.819173 4.710006 3.527847 35 H 6.793350 8.061477 8.385844 7.534768 6.162482 36 H 2.942573 4.261892 5.272321 5.281331 4.281176 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240179 9.027731 8.652638 7.394147 6.420592 42 H 11.896817 12.887977 12.721027 11.531032 10.420451 43 H 11.021271 12.176240 12.283222 11.253332 9.998539 44 H 6.997118 8.149460 8.469846 7.717794 6.493609 45 H 5.341388 6.429006 6.724737 6.024252 4.851328 46 H 6.461970 7.449102 7.319518 6.159800 4.928324 47 H 6.817022 7.974531 8.117417 7.144877 5.828550 48 H 7.844297 8.946458 8.938404 7.825000 6.542889 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825142 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561923 5.495499 6.274106 7.041929 7.094923 33 H 3.048145 3.539586 3.914438 3.897679 3.446135 34 H 3.196839 3.609068 4.993440 5.876961 5.635024 35 H 2.758250 4.039957 4.998500 5.055463 4.099255 36 H 7.296786 8.316398 9.605171 10.031073 9.209057 37 H 8.304756 9.118902 10.487684 11.129099 10.479899 38 H 10.014355 10.598364 11.982567 12.807926 12.337834 39 H 8.132918 8.176169 9.463680 10.594417 10.568320 40 H 5.898923 6.138736 7.481914 8.487272 8.321032 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162273 43 H 3.410091 3.868880 3.377354 2.162254 1.083392 44 H 2.751990 3.992009 4.927436 4.986594 4.058082 45 H 3.461334 4.469250 5.690132 6.121479 5.430693 46 H 3.332379 3.678468 4.770917 5.476453 5.248639 47 H 4.010326 4.743111 5.666999 5.990324 5.425987 48 H 2.668828 3.205863 3.956866 4.271318 3.876158 31 32 33 34 35 31 C 0.000000 32 H 6.402683 0.000000 33 H 2.984567 4.162572 0.000000 34 H 4.434897 5.021188 4.936267 0.000000 35 H 2.823619 7.125726 4.719633 3.491900 0.000000 36 H 7.845583 8.831622 8.538800 5.237007 5.212243 37 H 9.101213 8.409838 9.218385 5.623256 6.806147 38 H 10.991052 9.131644 10.836227 7.000001 8.928295 39 H 9.423275 7.409124 9.460426 4.996451 8.072333 40 H 7.125177 6.520656 7.560842 2.753185 5.623837 41 H 3.366997 5.156420 4.121510 3.169297 4.522482 42 H 3.386794 7.800783 4.659710 6.930346 6.062786 43 H 2.135572 7.887659 3.963404 6.556611 4.571932 44 H 2.820929 5.160793 2.697729 3.633230 2.563458 45 H 4.113567 4.604316 3.797369 2.539288 3.069948 46 H 4.259127 7.388534 6.178337 2.649073 3.061377 47 H 4.433044 8.585727 6.758481 3.890608 2.512753 48 H 3.077185 7.833859 5.640291 3.743929 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726914 2.457520 0.000000 39 H 6.291717 4.957230 4.303252 0.000000 40 H 4.747342 4.297982 4.956501 2.472230 0.000000 41 H 8.219769 8.790830 10.066163 7.334465 5.456645 42 H 11.095005 12.212172 13.879312 11.572948 9.508765 43 H 9.718829 11.123528 13.085572 11.530010 9.239129 44 H 5.986336 7.000430 8.945718 8.242457 6.075882 45 H 4.835797 5.446890 7.241073 6.598882 4.560866 46 H 5.817038 6.899452 8.476089 6.381067 4.040926 47 H 5.393150 7.007485 8.908423 7.555908 5.157709 48 H 6.714367 8.125946 9.936994 8.086112 5.700449 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474771 5.983516 4.537930 0.000000 45 H 4.538610 7.176635 6.087119 1.772035 0.000000 46 H 3.518042 6.436395 6.083112 4.762107 4.410768 47 H 4.911947 6.909853 6.006480 4.907681 4.852658 48 H 3.563791 5.172616 4.574441 4.424431 4.755951 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729767 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 3126.4891950482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4467394184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000023 0.000003 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1110 589. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3674 3574. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000505 0.000001693 0.000001430 2 9 0.000000293 0.000001800 0.000001454 3 9 -0.000001715 -0.000000279 -0.000000396 4 8 -0.000000212 -0.000000139 -0.000000594 5 7 0.000002132 -0.000000756 -0.000000117 6 7 0.000001087 -0.000000576 -0.000000136 7 7 0.000002129 -0.000001293 0.000000094 8 7 -0.000000597 0.000000214 0.000000390 9 7 0.000000081 -0.000003217 -0.000001756 10 6 0.000002585 -0.000002798 -0.000000797 11 6 0.000000725 -0.000000455 -0.000000259 12 6 0.000001161 0.000000612 0.000000618 13 6 0.000000401 0.000001059 0.000000114 14 6 -0.000000872 0.000001063 0.000000345 15 6 -0.000001404 0.000001250 0.000000453 16 6 0.000000043 0.000001332 0.000000153 17 6 0.000000211 0.000001086 0.000001142 18 6 -0.000000261 0.000000464 0.000000186 19 6 0.000000131 -0.000002214 -0.000001809 20 6 0.000000013 -0.000000528 -0.000000254 21 6 0.000000458 -0.000000560 -0.000000193 22 6 0.000000333 -0.000001001 -0.000000444 23 6 -0.000000349 -0.000001949 -0.000001184 24 6 -0.000000482 -0.000001772 -0.000001209 25 6 -0.000000930 -0.000000675 -0.000000618 26 6 -0.000000430 0.000000799 0.000000755 27 6 -0.000000935 0.000000229 -0.000000255 28 6 -0.000000822 -0.000000254 -0.000000689 29 6 -0.000000998 0.000000816 0.000000606 30 6 -0.000000021 0.000001486 0.000000383 31 6 -0.000000023 0.000000646 0.000001097 32 1 0.000002182 -0.000002269 -0.000000776 33 1 0.000001557 0.000000045 0.000000218 34 1 -0.000000521 -0.000000273 -0.000000403 35 1 -0.000000311 0.000001851 0.000000957 36 1 0.000000351 0.000001325 0.000000901 37 1 0.000000873 0.000000109 0.000000273 38 1 0.000000873 -0.000001149 -0.000000631 39 1 -0.000001055 -0.000002249 -0.000001631 40 1 -0.000001068 -0.000001011 -0.000000837 41 1 -0.000000931 -0.000000667 -0.000000536 42 1 -0.000000858 0.000000885 0.000000327 43 1 0.000000030 0.000001978 0.000001207 44 1 0.000001428 0.000001081 0.000000930 45 1 0.000001281 0.000000155 0.000000307 46 1 -0.000002107 0.000000829 -0.000000126 47 1 -0.000002037 0.000001799 0.000000740 48 1 -0.000001928 0.000001478 0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003217 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001333 RMS 0.000000227 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 DE= -1.55D-10 DEPred=-8.00D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00001 0.00167 0.00328 0.00366 0.00720 Eigenvalues --- 0.00797 0.00955 0.01042 0.01297 0.01368 Eigenvalues --- 0.01559 0.01678 0.01813 0.01855 0.01913 Eigenvalues --- 0.01961 0.01998 0.02080 0.02122 0.02133 Eigenvalues --- 0.02165 0.02200 0.02207 0.02251 0.02267 Eigenvalues --- 0.02358 0.02449 0.02479 0.02639 0.02753 Eigenvalues --- 0.03084 0.03267 0.03971 0.04202 0.04448 Eigenvalues --- 0.04777 0.04878 0.05352 0.05375 0.05483 Eigenvalues --- 0.05546 0.05836 0.06231 0.06691 0.06759 Eigenvalues --- 0.07715 0.08200 0.08724 0.08758 0.10835 Eigenvalues --- 0.11250 0.12898 0.13192 0.13625 0.13816 Eigenvalues --- 0.13898 0.14436 0.15065 0.15272 0.15406 Eigenvalues --- 0.15644 0.15937 0.15963 0.16083 0.16286 Eigenvalues --- 0.17371 0.17998 0.18238 0.18925 0.19668 Eigenvalues --- 0.20577 0.21333 0.21714 0.21904 0.22158 Eigenvalues --- 0.22602 0.22655 0.23098 0.23419 0.24103 Eigenvalues --- 0.24359 0.24945 0.25753 0.27351 0.27649 Eigenvalues --- 0.28013 0.28868 0.29390 0.29649 0.30573 Eigenvalues --- 0.31731 0.32232 0.32569 0.33274 0.34111 Eigenvalues --- 0.34433 0.34587 0.34691 0.34909 0.34952 Eigenvalues --- 0.35236 0.35444 0.35516 0.35596 0.35628 Eigenvalues --- 0.35764 0.35974 0.36139 0.36425 0.36922 Eigenvalues --- 0.37393 0.37645 0.38841 0.39401 0.39814 Eigenvalues --- 0.40677 0.41899 0.42559 0.43663 0.44072 Eigenvalues --- 0.44839 0.45806 0.46258 0.47225 0.47539 Eigenvalues --- 0.47973 0.48599 0.48836 0.49650 0.50143 Eigenvalues --- 0.51648 0.52119 0.53307 0.54614 0.59625 Eigenvalues --- 0.62122 0.65842 1.26798 Eigenvalue 1 is 7.61D-06 Eigenvector: D15 D16 D6 D18 D19 1 0.29749 0.28403 -0.24786 0.24558 0.23212 D14 D7 D5 D73 D17 1 0.22804 -0.21529 -0.19426 0.18343 0.17613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 151 150 149 148 147 RFO step: Lambda=-2.72941206D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.39770 -0.18800 0.00092 -0.01705 1.60184 Iteration 1 RMS(Cart)= 0.00008752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00001 3.27560 R2 3.24668 0.00000 0.00000 -0.00001 -0.00001 3.24667 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 -0.00001 -0.00001 2.54117 R5 2.65380 0.00000 0.00000 -0.00001 0.00000 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54030 0.00000 0.00000 0.00001 0.00001 2.54031 R9 2.73545 0.00000 0.00000 -0.00001 -0.00001 2.73543 R10 2.49451 0.00000 0.00000 -0.00001 -0.00001 2.49450 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00002 0.00002 2.93583 R19 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06052 R20 2.06042 0.00000 0.00000 0.00001 0.00001 2.06042 R21 2.95527 0.00000 0.00000 0.00001 0.00001 2.95528 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00001 0.00001 2.84682 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06383 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 0.00002 0.00002 2.64605 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00001 0.00001 2.64499 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00001 0.00001 2.64394 R40 2.61940 0.00000 0.00000 0.00001 0.00001 2.61942 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00001 0.00001 2.63594 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61789 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 -0.00001 -0.00001 1.86092 A3 1.91279 0.00000 0.00000 0.00002 0.00002 1.91281 A4 2.11268 0.00000 0.00000 -0.00002 -0.00002 2.11266 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 -0.00001 -0.00001 1.78828 A7 1.78569 0.00000 0.00000 0.00001 0.00001 1.78570 A8 1.95774 0.00000 0.00000 -0.00002 -0.00001 1.95773 A9 2.00903 0.00000 0.00000 0.00001 0.00000 2.00904 A10 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 -0.00002 -0.00002 1.92893 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95451 0.00000 0.00000 0.00002 0.00002 1.95453 A16 1.90091 0.00000 0.00000 -0.00001 -0.00001 1.90090 A17 1.86004 0.00000 0.00000 -0.00001 0.00000 1.86003 A18 1.93122 0.00000 0.00000 0.00001 0.00001 1.93123 A19 1.91787 0.00000 0.00000 -0.00002 -0.00002 1.91785 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 -0.00001 -0.00001 1.91366 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00001 0.00001 1.86954 A24 1.91509 0.00000 0.00000 -0.00001 -0.00001 1.91508 A25 1.90804 0.00000 0.00000 0.00000 0.00001 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 -0.00002 -0.00002 1.94401 A28 1.92666 0.00000 0.00000 0.00001 0.00001 1.92667 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 -0.00001 -0.00001 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 -0.00001 -0.00001 1.92872 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00001 0.00001 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98475 0.00000 0.00000 0.00001 0.00001 1.98475 A40 2.14617 0.00000 0.00000 -0.00001 -0.00001 2.14616 A41 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 -0.00001 -0.00001 2.10982 A44 2.24718 0.00000 0.00000 0.00001 0.00002 2.24719 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 -0.00001 -0.00001 2.10022 A53 2.07649 0.00000 0.00000 0.00001 0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 -0.00001 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00001 0.00001 2.09298 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09835 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08799 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00001 0.00001 2.09167 A66 2.09917 0.00000 0.00000 -0.00001 -0.00001 2.09916 A67 2.13979 0.00000 0.00000 0.00001 0.00001 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08877 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00001 0.00001 2.07602 A74 2.13816 0.00000 0.00000 -0.00001 -0.00001 2.13815 A75 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 A76 2.10240 0.00000 0.00000 -0.00001 -0.00001 2.10239 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11870 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00001 0.00001 2.08383 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 -0.00001 -0.00001 2.14766 A84 3.14141 0.00000 0.00000 -0.00003 -0.00003 3.14137 A85 3.14199 0.00000 0.00001 -0.00002 -0.00001 3.14198 D1 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D2 3.12769 0.00000 0.00000 0.00002 0.00002 3.12771 D3 0.00809 0.00000 0.00000 0.00001 0.00001 0.00809 D4 -3.11299 0.00000 0.00000 -0.00002 -0.00002 -3.11301 D5 1.26203 0.00000 0.00000 0.00006 0.00006 1.26209 D6 -0.85159 0.00000 0.00000 0.00008 0.00008 -0.85151 D7 -2.95250 0.00000 0.00000 0.00007 0.00007 -2.95243 D8 0.00515 0.00000 -0.00001 0.00002 0.00001 0.00517 D9 3.08652 0.00000 0.00000 0.00003 0.00003 3.08655 D10 -0.00620 0.00000 0.00000 -0.00002 -0.00001 -0.00622 D11 -3.14044 0.00000 0.00000 0.00003 0.00003 -3.14041 D12 -3.08116 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0.00001 0.00000 0.00728 D86 3.13919 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 0.00002 0.00002 -3.11592 D88 0.01597 0.00000 0.00000 0.00001 0.00001 0.01598 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 -0.00002 -0.00001 0.00047 D91 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D92 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13145 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00300 0.00000 0.00000 -0.00001 -0.00001 0.00299 D95 -0.00410 0.00000 0.00000 0.00001 0.00001 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13516 0.00000 0.00000 -0.00003 -0.00003 -3.13519 D99 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D100 0.00331 0.00000 0.00000 -0.00002 -0.00002 0.00329 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00001 0.00001 0.02706 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00002 0.00002 3.13833 D105 -0.02230 0.00000 0.00000 -0.00001 -0.00001 -0.02232 D106 3.10857 0.00000 0.00000 0.00001 0.00001 3.10858 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00193 0.00000 0.00000 0.00001 0.00000 -0.00192 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D111 0.00269 0.00000 -0.00001 -0.00001 -0.00002 0.00267 D112 -3.13694 0.00000 0.00000 -0.00002 -0.00002 -3.13696 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00002 0.00002 0.00055 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14015 0.00000 0.00000 0.00003 0.00002 3.14017 D117 0.00067 0.00000 0.00000 0.00001 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00003 0.00002 3.14119 D119 -3.14032 0.00000 0.00000 -0.00002 -0.00002 -3.14034 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00001 0.00001 3.13181 D122 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00073 D123 -0.00872 0.00000 0.00000 -0.00001 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00001 -0.00003 -0.00003 -3.13981 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-9.772889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992851 7.927240 6.676597 2 9 0 -2.008262 10.811940 2.835798 3 9 0 2.410593 9.471303 -0.001347 4 8 0 1.072987 8.393529 4.469697 5 7 0 1.117605 11.168600 5.085088 6 7 0 2.150453 10.905382 5.917396 7 7 0 2.702129 12.547861 4.464297 8 7 0 -0.511168 7.358170 6.485966 9 7 0 3.789594 4.282889 11.979479 10 6 0 3.071522 11.757026 5.506517 11 6 0 1.466748 12.143101 4.227464 12 6 0 -0.104942 10.395848 5.144854 13 6 0 -0.064634 9.168914 4.192699 14 6 0 -1.365121 8.318974 4.371623 15 6 0 -1.373256 7.103712 3.433071 16 6 0 -1.499114 7.858923 5.799860 17 6 0 -2.209171 7.235596 8.040130 18 6 0 -0.890786 7.007254 7.765090 19 6 0 2.997901 4.745196 11.269055 20 6 0 0.109875 6.429470 8.681365 21 6 0 -0.108290 6.399137 10.064162 22 6 0 0.832896 5.844491 10.916468 23 6 0 2.017671 5.317046 10.389992 24 6 0 2.251511 5.349717 9.010944 25 6 0 1.300883 5.903184 8.167527 26 6 0 0.061691 9.652658 2.750688 27 6 0 1.187171 9.326324 1.996165 28 6 0 1.312051 9.800937 0.700682 29 6 0 0.351300 10.601410 0.105429 30 6 0 -0.777195 10.933168 0.846799 31 6 0 -0.900431 10.457896 2.141100 32 1 0 4.041830 11.814050 5.979192 33 1 0 0.798964 12.522147 3.467315 34 1 0 0.906299 7.947924 5.319792 35 1 0 -2.219942 8.956314 4.135328 36 1 0 -2.757656 7.021952 8.945353 37 1 0 -1.011513 6.826366 10.485599 38 1 0 0.658317 5.826464 11.986031 39 1 0 3.170370 4.941321 8.606063 40 1 0 1.475819 5.924885 7.098396 41 1 0 1.960848 8.706630 2.428991 42 1 0 0.483581 10.955260 -0.909721 43 1 0 -1.560845 11.556297 0.432868 44 1 0 -0.945883 11.045263 4.899881 45 1 0 -0.210995 10.060925 6.177035 46 1 0 -0.493673 6.482374 3.614124 47 1 0 -2.269509 6.501830 3.599567 48 1 0 -1.364735 7.426111 2.389492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903330 0.000000 3 F 8.727903 5.419685 0.000000 4 O 4.649610 4.244105 4.789679 0.000000 5 N 5.471303 3.867500 5.515837 2.842836 0.000000 6 N 5.991602 5.176862 6.095554 3.092923 1.352330 7 N 7.660104 5.277615 5.430670 4.462354 2.190538 8 N 2.553220 5.243429 7.422079 2.765295 4.374327 9 N 9.348979 12.643201 13.128651 8.981879 10.103720 10 C 7.267253 5.816368 5.999827 4.047499 2.083661 11 C 6.607554 3.972962 5.090402 3.777965 1.344274 12 C 4.096374 3.021175 5.802248 2.419221 1.447528 13 C 4.035586 2.884164 4.879366 1.404326 2.488532 14 C 2.848836 2.997877 5.891244 2.441218 3.846210 15 C 3.717762 3.809320 5.631894 2.953359 5.045480 16 C 1.733375 4.214878 7.179107 2.944628 4.279261 17 C 1.718065 6.317885 9.539705 4.986117 5.938706 18 C 2.539659 6.326318 8.791370 4.078943 5.341614 19 C 8.191776 11.531993 12.235317 7.952792 9.112468 20 C 3.986141 7.606786 9.483435 4.745867 6.033910 21 C 4.704401 8.679399 10.821157 6.055662 7.002983 22 C 6.078708 9.901766 11.612131 6.936577 7.901404 23 C 6.760750 10.171914 11.197864 6.738476 7.949390 24 C 6.292546 9.279761 9.911316 5.592552 7.110378 25 C 4.975523 7.967036 8.982953 4.464046 6.104066 26 C 5.264985 2.374002 3.622696 2.358626 2.976988 27 C 6.429344 3.622545 2.346878 2.646036 3.597259 28 C 7.599637 4.074964 1.344730 4.030313 4.596882 29 C 7.843136 3.614799 2.351431 4.943926 5.070102 30 C 6.923242 2.342294 3.608101 4.795657 4.648525 31 C 5.599390 1.354711 4.065258 3.684881 3.639318 32 H 8.067242 6.891209 6.626933 4.774156 3.125239 33 H 6.766869 3.347259 4.892506 4.257387 2.133263 34 H 4.128525 4.781995 5.735687 0.974171 3.236122 35 H 2.848584 2.275287 6.230502 3.357367 4.115274 36 H 2.454000 7.228572 10.618548 6.048681 6.863962 37 H 4.432394 8.683188 11.343833 6.556845 7.249390 38 H 6.777490 10.756039 12.651188 7.953430 8.739128 39 H 7.115044 9.725140 9.756306 5.781546 7.442453 40 H 4.914911 7.361512 7.991072 3.628572 5.628345 41 H 6.571814 4.511281 2.587188 2.247401 3.718495 42 H 8.877315 4.500971 2.596275 5.987320 6.032018 43 H 7.362394 2.555058 4.506447 5.765081 5.382151 44 H 4.131448 2.333137 6.145349 3.360444 2.075451 45 H 3.541312 3.867564 6.737417 2.709949 2.045598 46 H 4.208596 4.652410 5.517254 2.615137 5.169204 47 H 3.467440 4.385047 6.609668 3.938011 5.954667 48 H 4.613151 3.475220 4.914471 3.347482 5.237793 6 7 8 9 10 6 N 0.000000 7 N 2.261323 0.000000 8 N 4.471041 6.430032 0.000000 9 N 9.126502 11.223649 7.624473 0.000000 10 C 1.320033 1.359446 5.757163 9.913505 0.000000 11 C 2.203469 1.321395 5.648765 11.281502 2.088140 12 C 2.437879 3.601939 3.345308 9.962318 3.474699 13 C 3.300987 4.375617 2.955886 9.968062 4.273163 14 C 4.630139 5.868100 2.474435 10.036958 5.726429 15 C 5.748139 6.878296 3.182471 10.375604 6.760811 16 C 4.755424 6.435860 1.302894 8.885164 6.014313 17 C 6.081089 8.070167 2.305139 7.760292 7.399206 18 C 5.278116 7.382587 1.379641 6.862157 6.584935 19 C 8.204042 10.357306 6.482217 1.159831 9.076234 20 C 5.642452 7.870079 2.463321 5.387550 6.872689 21 C 6.527160 8.778595 3.726330 4.831195 7.719476 22 C 7.234590 9.489980 4.871045 3.508654 8.320883 23 C 7.158997 9.373741 5.079629 2.595315 8.150599 24 C 6.359690 8.525745 4.247563 3.509419 7.348948 25 C 5.550391 7.734929 2.868477 4.832185 6.669603 26 C 3.995033 4.276747 4.420990 11.309388 4.591519 27 C 4.335596 4.331868 5.188093 11.483702 4.667083 28 C 5.397853 4.862376 6.539170 12.798372 5.478874 29 C 6.091659 5.321165 7.209279 13.883034 6.156850 30 C 5.855156 5.272496 6.682184 13.748394 6.099536 31 C 4.875300 4.769029 5.351419 12.526801 5.365649 32 H 2.099238 2.151321 6.390733 9.632521 1.080819 33 H 3.231618 2.148644 6.123345 12.218272 3.147742 34 H 3.263680 5.011616 1.927948 8.130025 4.385466 35 H 5.106368 6.101984 3.316546 10.930971 6.141966 36 H 6.952631 8.967986 3.347884 7.718475 8.259893 37 H 6.892378 9.098500 4.065737 5.634854 8.110107 38 H 8.052962 10.292270 5.827909 3.491070 9.109293 39 H 6.621116 8.673691 4.887708 3.492407 7.488043 40 H 5.162871 7.232297 2.525370 5.645766 6.252536 41 H 4.127884 4.409878 4.938447 10.682959 4.473218 42 H 7.027836 6.028134 8.284007 14.885622 6.964796 43 H 6.654132 5.950510 7.440839 14.657895 6.873211 44 H 3.262239 3.969323 4.037239 10.875438 4.124822 45 H 2.521301 4.195785 2.736864 9.113659 3.755167 46 H 5.644419 6.908406 3.002467 9.652112 6.641816 47 H 6.655800 7.875241 3.486601 10.576358 7.731763 48 H 6.075194 6.861233 4.185009 11.332025 6.939240 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345465 1.553573 0.000000 14 C 4.760695 2.549381 1.563866 0.000000 15 C 5.838847 3.921350 2.560193 1.535516 0.000000 16 C 5.442696 2.967951 2.521264 1.506473 2.487544 17 C 7.220278 4.774683 4.810352 3.917151 4.684138 18 C 6.667060 4.354969 4.256440 3.668953 4.359871 19 C 10.327509 8.891757 8.889501 8.909681 9.277514 20 C 7.370476 5.318384 5.261476 4.931502 5.495350 21 C 8.339119 6.338241 6.492122 6.137621 6.787336 22 C 9.209617 7.409853 7.554232 7.334122 7.902784 23 C 9.212779 7.603366 7.588104 7.528321 7.942878 24 C 8.345514 6.779598 6.570105 6.589371 6.879543 25 C 7.381610 5.594365 5.322489 5.229962 5.568426 26 C 3.218286 2.512395 1.526225 2.538098 3.003639 27 C 3.604316 3.567587 2.533092 3.629291 3.682457 28 C 4.236491 4.702387 3.806428 4.779045 4.685280 29 C 4.540067 5.064209 4.350956 5.133812 5.126518 30 C 4.234160 4.383368 3.849075 4.427647 4.659273 31 C 3.577202 3.107924 2.563023 3.125085 3.625369 32 H 3.131752 4.461292 5.201091 6.635883 7.615325 33 H 1.080481 2.855228 3.537818 4.813283 5.837735 34 H 4.371132 2.654343 1.924543 2.489186 3.077139 35 H 4.873991 2.750387 2.166528 1.092134 2.154571 36 H 8.144338 5.732701 5.869372 4.953829 5.684057 37 H 8.577511 6.487421 6.781202 6.303460 7.067244 38 H 10.037371 8.262175 8.510620 8.263541 8.883230 39 H 8.598842 7.242893 6.914881 7.064680 7.216670 40 H 6.848981 5.128804 4.619501 4.608458 4.789726 41 H 3.909984 3.807473 2.725243 3.871197 3.833246 42 H 5.363605 6.108779 5.433807 6.185491 6.094433 43 H 4.889746 5.066469 4.698358 5.102192 5.372329 44 H 2.734627 1.090383 2.190295 2.808464 4.227293 45 H 3.309246 1.090329 2.180526 2.761505 4.198249 46 H 6.021900 4.220133 2.781424 2.169407 1.092020 47 H 6.795426 4.715574 3.510928 2.171635 1.092360 48 H 5.800469 4.242456 2.824744 2.173948 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431364 0.000000 18 C 2.226552 1.365989 0.000000 19 C 7.735020 6.613747 5.702330 0.000000 20 C 3.596561 2.537518 1.474692 4.227720 0.000000 21 C 4.716952 3.034809 2.503565 3.719639 1.400230 22 C 5.972930 4.411651 3.775485 2.453572 2.420878 23 C 6.316504 5.202776 4.266853 1.435485 2.792235 24 C 5.538444 4.939302 3.764786 2.453897 2.420969 25 C 4.155809 3.756598 2.486833 3.720253 1.399823 26 C 3.866658 6.243173 5.748879 10.259975 6.750125 27 C 4.882365 7.241257 6.555646 10.500094 7.365068 28 C 6.138051 8.535073 7.909678 11.836093 8.746617 29 C 6.585727 8.991340 8.551674 12.881237 9.539918 30 C 5.874092 8.213806 7.955404 12.695108 9.080231 31 C 4.527648 6.847961 6.598203 11.452139 7.747515 32 H 6.810083 8.017775 7.115154 8.890508 7.194143 33 H 5.698032 7.609673 7.193063 11.233140 8.048718 34 H 2.454464 4.196880 3.177083 7.072906 3.773614 35 H 2.120030 4.267138 4.329049 9.790274 5.699074 36 H 3.489782 1.079772 2.208718 6.611327 2.939976 37 H 4.822871 2.753574 2.729187 4.584809 2.161087 38 H 6.859600 5.077230 4.648691 2.675230 3.403707 39 H 6.179908 5.875665 4.633391 2.675768 3.403952 40 H 3.778482 4.022932 2.686415 4.593778 2.150860 41 H 4.904355 7.144080 6.284397 9.742441 6.906789 42 H 7.650938 10.059158 9.629537 13.899974 10.611850 43 H 6.517590 8.772640 8.654724 13.586619 9.854611 44 H 3.356901 5.096138 4.951562 9.788292 6.059685 45 H 2.578821 3.930180 3.508410 8.030110 4.422905 46 H 2.771866 4.806227 4.202823 8.591091 5.103332 47 H 2.697499 4.501184 4.416777 9.468496 5.611718 48 H 3.440348 5.716562 5.412682 10.250197 6.538764 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407653 1.399667 0.000000 24 C 2.789123 2.426580 1.399114 0.000000 25 C 2.414324 2.789110 2.407632 1.386135 0.000000 26 C 8.006322 9.043056 8.999019 7.905784 6.703454 27 C 8.679817 9.582301 9.339185 8.133471 7.058083 28 C 10.063019 10.965644 10.699808 9.473985 8.422967 29 C 10.818811 11.821116 11.682188 10.511863 9.379363 30 C 10.293913 11.396722 11.420360 10.344141 9.122072 31 C 8.937332 10.064542 10.148294 9.122663 7.868227 32 H 7.951839 8.385081 8.109465 7.361002 6.873131 33 H 9.046145 10.004105 10.065892 9.180711 8.133547 34 H 5.092855 5.979348 5.819243 4.710083 3.527925 35 H 6.793328 8.061460 8.385849 7.534791 6.162503 36 H 2.942579 4.261898 5.272326 5.281327 4.281167 37 H 1.084410 2.133441 3.385726 3.873295 3.401895 38 H 2.146910 1.083867 2.157473 3.408327 3.872951 39 H 3.873098 3.408442 2.156916 1.083983 2.147668 40 H 3.395598 3.872660 3.390822 2.142512 1.083566 41 H 8.240248 9.027812 8.652747 7.394285 6.420721 42 H 11.896834 12.888008 12.721100 11.531144 10.420551 43 H 11.021253 12.176231 12.283254 11.253403 9.998606 44 H 6.996988 8.149320 8.469736 7.717733 6.493569 45 H 5.341254 6.428861 6.724607 6.024156 4.851252 46 H 6.462077 7.449223 7.319646 6.159920 4.928425 47 H 6.817067 7.974589 8.117481 7.144928 5.828579 48 H 7.844354 8.946532 8.938502 7.825105 6.542975 26 27 28 29 30 26 C 0.000000 27 C 1.393737 0.000000 28 C 2.405807 1.385325 0.000000 29 C 2.825136 2.428869 1.384964 0.000000 30 C 2.442996 2.785987 2.380808 1.390393 0.000000 31 C 1.394878 2.378979 2.720565 2.394031 1.384300 32 H 5.562046 5.495668 6.274310 7.042129 7.095097 33 H 3.048129 3.539530 3.914396 3.897680 3.446191 34 H 3.196838 3.609068 4.993442 5.876954 5.635024 35 H 2.758256 4.039969 4.998515 5.055463 4.099255 36 H 7.296794 8.316430 9.605200 10.031070 9.209040 37 H 8.304730 9.118908 10.487688 11.129067 10.479847 38 H 10.014354 10.598402 11.982608 12.807929 12.337812 39 H 8.133019 8.176312 9.463839 10.594552 10.568428 40 H 5.899035 6.138881 7.482067 8.487402 8.321143 41 H 2.145985 1.081636 2.146042 3.402907 3.867516 42 H 3.908114 3.404797 2.147609 1.083161 2.162269 43 H 3.410096 3.868884 3.377358 2.162250 1.083391 44 H 2.752015 3.992022 4.927462 4.986628 4.058139 45 H 3.461343 4.469249 5.690141 6.121494 5.430727 46 H 3.332364 3.678462 4.770916 5.476438 5.248623 47 H 4.010337 4.743132 5.667029 5.990341 5.426001 48 H 2.668832 3.205892 3.956901 4.271328 3.876152 31 32 33 34 35 31 C 0.000000 32 H 6.402815 0.000000 33 H 2.984614 4.162584 0.000000 34 H 4.434897 5.021284 4.936264 0.000000 35 H 2.823615 7.125748 4.719661 3.491875 0.000000 36 H 7.845562 8.831495 8.538769 5.237049 5.212220 37 H 9.101154 8.409575 9.218245 5.623296 6.806095 38 H 10.991020 9.131345 10.836072 7.000059 8.928263 39 H 9.423362 7.409068 9.460402 4.996525 8.072367 40 H 7.125274 6.520681 7.560869 2.753266 5.623876 41 H 3.367006 5.156594 4.121439 3.169296 4.522492 42 H 3.386794 7.801011 4.659726 6.930338 6.062783 43 H 2.135577 7.887845 3.963512 6.556613 4.571928 44 H 2.820982 5.160739 2.697762 3.633237 2.563489 45 H 4.113596 4.604249 3.797395 2.539288 3.069951 46 H 4.259111 7.388579 6.178294 2.648974 3.061379 47 H 4.433052 8.585761 6.758493 3.890516 2.512765 48 H 3.077173 7.833958 5.640291 3.743867 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336584 0.000000 38 H 4.726921 2.457525 0.000000 39 H 6.291711 4.957236 4.303263 0.000000 40 H 4.747327 4.297980 4.956508 2.472238 0.000000 41 H 8.219817 8.790861 10.066228 7.334624 5.456803 42 H 11.094999 12.212141 13.879319 11.573091 9.508898 43 H 9.718798 11.123462 13.085535 11.530109 9.239231 44 H 5.986267 7.000260 8.945548 8.242416 6.075885 45 H 4.835744 5.446735 7.240911 6.598799 4.560819 46 H 5.817110 6.899540 8.476209 6.381184 4.041020 47 H 5.393167 7.007519 8.908483 7.555956 5.157727 48 H 6.714379 8.125971 9.937060 8.086230 5.700544 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950498 2.518625 0.000000 44 H 4.474772 5.983556 4.538010 0.000000 45 H 4.538595 7.176655 6.087173 1.772034 0.000000 46 H 3.518029 6.436374 6.083087 4.762103 4.410720 47 H 4.911956 6.909864 6.006482 4.907707 4.852626 48 H 3.563817 5.172618 4.574415 4.424449 4.755927 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774574 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319500 0.0729766 0.0655434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4823800462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4399246742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000094 -0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3657 3553. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3657 3553. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000001595 0.000001847 -0.000002012 2 9 0.000001459 0.000002155 0.000002551 3 9 0.000000691 -0.000001166 -0.000002576 4 8 -0.000001207 -0.000001728 -0.000001559 5 7 -0.000001913 -0.000003557 -0.000005214 6 7 -0.000000082 0.000004176 -0.000003852 7 7 0.000005545 -0.000000398 0.000001013 8 7 -0.000005647 -0.000000423 0.000000357 9 7 -0.000000545 -0.000003506 -0.000003712 10 6 0.000006718 0.000001242 -0.000002074 11 6 0.000002347 -0.000006548 0.000011548 12 6 -0.000000946 -0.000007325 0.000000473 13 6 -0.000004663 0.000008648 0.000003400 14 6 0.000003026 -0.000001539 0.000000985 15 6 -0.000002024 0.000002979 0.000002435 16 6 0.000000583 0.000004632 -0.000003790 17 6 0.000001430 0.000002649 -0.000000454 18 6 0.000001493 -0.000000719 0.000005046 19 6 -0.000003080 0.000000794 -0.000002367 20 6 -0.000001233 -0.000000700 0.000005423 21 6 0.000003299 -0.000000800 -0.000007811 22 6 0.000002170 -0.000001421 -0.000002868 23 6 -0.000001370 -0.000003467 -0.000002252 24 6 -0.000002083 -0.000000611 -0.000001584 25 6 0.000002378 -0.000000674 0.000005500 26 6 -0.000001075 0.000000569 0.000002102 27 6 -0.000001151 0.000000328 -0.000000686 28 6 -0.000004966 0.000000275 0.000005031 29 6 0.000000617 0.000000475 -0.000003046 30 6 -0.000000627 -0.000000596 0.000003961 31 6 0.000002762 -0.000001122 -0.000000325 32 1 0.000003361 -0.000002373 -0.000002612 33 1 0.000002531 -0.000000591 -0.000000573 34 1 0.000001536 0.000000188 0.000001915 35 1 -0.000000094 0.000002333 0.000000465 36 1 0.000001441 -0.000000027 0.000001785 37 1 0.000000822 -0.000000389 0.000001076 38 1 0.000001345 -0.000001332 -0.000000284 39 1 -0.000001866 -0.000001986 -0.000000833 40 1 -0.000000305 -0.000002156 -0.000002440 41 1 -0.000001732 0.000000683 -0.000000867 42 1 -0.000000830 0.000001599 0.000000420 43 1 0.000000004 0.000002682 0.000001652 44 1 -0.000003936 0.000002413 -0.000001198 45 1 0.000001272 0.000002076 -0.000001841 46 1 -0.000002728 0.000000924 -0.000000582 47 1 -0.000002741 0.000000885 0.000000380 48 1 -0.000001583 0.000000600 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011548 RMS 0.000002811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007657 RMS 0.000001939 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 DE= 2.06D-09 DEPred=-9.77D-11 R=-2.11D+01 Trust test=-2.11D+01 RLast= 3.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00045 0.00225 0.00348 0.00402 0.00455 Eigenvalues --- 0.00692 0.00783 0.00897 0.01038 0.01412 Eigenvalues --- 0.01531 0.01698 0.01722 0.01784 0.01855 Eigenvalues --- 0.01959 0.02059 0.02064 0.02136 0.02142 Eigenvalues --- 0.02167 0.02199 0.02215 0.02242 0.02306 Eigenvalues --- 0.02353 0.02378 0.02387 0.02569 0.02827 Eigenvalues --- 0.02911 0.03200 0.03343 0.04130 0.04315 Eigenvalues --- 0.04650 0.04870 0.04929 0.05299 0.05366 Eigenvalues --- 0.05507 0.05577 0.05774 0.06277 0.06744 Eigenvalues --- 0.07642 0.08139 0.08543 0.08622 0.10815 Eigenvalues --- 0.11584 0.12575 0.13376 0.13496 0.13924 Eigenvalues --- 0.14479 0.14784 0.15179 0.15285 0.15430 Eigenvalues --- 0.15562 0.15923 0.16002 0.16047 0.16300 Eigenvalues --- 0.17272 0.17896 0.18775 0.19463 0.19731 Eigenvalues --- 0.21040 0.21443 0.21544 0.21675 0.21934 Eigenvalues --- 0.22258 0.22724 0.23056 0.23322 0.23524 Eigenvalues --- 0.24610 0.24996 0.25754 0.27014 0.27484 Eigenvalues --- 0.27928 0.28794 0.29172 0.29767 0.30442 Eigenvalues --- 0.31511 0.31812 0.32867 0.33117 0.34145 Eigenvalues --- 0.34424 0.34525 0.34738 0.34825 0.35063 Eigenvalues --- 0.35235 0.35435 0.35474 0.35535 0.35602 Eigenvalues --- 0.35650 0.35818 0.36211 0.36360 0.36462 Eigenvalues --- 0.37095 0.37603 0.38238 0.38873 0.39946 Eigenvalues --- 0.40985 0.41576 0.42424 0.43322 0.44042 Eigenvalues --- 0.44611 0.45686 0.45999 0.46461 0.47442 Eigenvalues --- 0.48105 0.48423 0.48954 0.50224 0.50572 Eigenvalues --- 0.51322 0.52186 0.52871 0.53509 0.59300 Eigenvalues --- 0.62253 0.66006 1.26577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 152 151 150 149 148 RFO step: Lambda=-1.72436866D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02408 0.06034 0.75955 0.01418 0.14185 Iteration 1 RMS(Cart)= 0.00008257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 -0.00001 3.27560 R2 3.24667 0.00000 0.00001 0.00000 0.00001 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00001 0.00000 0.00001 2.54118 R5 2.65379 0.00000 0.00000 0.00000 0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54031 -0.00001 -0.00001 0.00000 -0.00001 2.54030 R9 2.73543 0.00000 0.00001 0.00000 0.00001 2.73544 R10 2.49450 0.00000 0.00001 0.00000 0.00001 2.49451 R11 2.56898 -0.00001 -0.00001 0.00000 -0.00001 2.56897 R12 2.49707 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 -0.00001 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93583 -0.00001 -0.00002 0.00000 -0.00002 2.93581 R19 2.06052 0.00001 0.00001 0.00000 0.00001 2.06054 R20 2.06042 0.00000 -0.00001 0.00000 -0.00001 2.06042 R21 2.95528 0.00000 -0.00001 0.00000 -0.00001 2.95527 R22 2.88415 -0.00001 -0.00001 -0.00001 -0.00002 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84682 -0.00001 -0.00001 0.00000 -0.00001 2.84681 R25 2.06383 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71267 -0.00001 -0.00001 0.00000 -0.00001 2.71267 R33 2.64605 -0.00001 -0.00002 0.00000 -0.00002 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64499 0.00000 -0.00001 0.00000 -0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 -0.00001 0.00000 -0.00001 2.64394 R40 2.61942 -0.00001 -0.00001 0.00000 -0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63594 -0.00001 -0.00001 -0.00001 -0.00001 2.63592 R45 2.61789 0.00000 -0.00001 0.00000 0.00000 2.61788 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61595 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00001 0.00001 1.56328 A2 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0.00001 0.00001 0.00002 0.00076 D123 -0.00873 0.00000 0.00001 0.00000 0.00001 -0.00872 D124 -3.13981 0.00000 0.00003 0.00002 0.00005 -3.13976 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-2.177212D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992880 7.927239 6.676612 2 9 0 -2.008218 10.811964 2.835801 3 9 0 2.410645 9.471195 -0.001260 4 8 0 1.072964 8.393576 4.469785 5 7 0 1.117562 11.168642 5.085058 6 7 0 2.150453 10.905409 5.917309 7 7 0 2.702091 12.547870 4.464184 8 7 0 -0.511202 7.358206 6.485999 9 7 0 3.789637 4.282822 11.979353 10 6 0 3.071530 11.757022 5.506373 11 6 0 1.466686 12.143135 4.227428 12 6 0 -0.105001 10.395905 5.144852 13 6 0 -0.064661 9.168947 4.192748 14 6 0 -1.365135 8.318994 4.371647 15 6 0 -1.373259 7.103719 3.433115 16 6 0 -1.499139 7.858959 5.799883 17 6 0 -2.209202 7.235590 8.040149 18 6 0 -0.890813 7.007269 7.765118 19 6 0 2.997924 4.745169 11.268978 20 6 0 0.109861 6.429477 8.681373 21 6 0 -0.108318 6.399049 10.064156 22 6 0 0.832880 5.844392 10.916440 23 6 0 2.017676 5.317025 10.389945 24 6 0 2.251537 5.349794 9.010907 25 6 0 1.300901 5.903276 8.167519 26 6 0 0.061702 9.652642 2.750733 27 6 0 1.187186 9.326274 1.996234 28 6 0 1.312093 9.800861 0.700747 29 6 0 0.351378 10.601356 0.105464 30 6 0 -0.777121 10.933144 0.846817 31 6 0 -0.900392 10.457877 2.141114 32 1 0 4.041876 11.814008 5.978973 33 1 0 0.798884 12.522182 3.467295 34 1 0 0.906290 7.948035 5.319918 35 1 0 -2.219956 8.956329 4.135330 36 1 0 -2.757687 7.021903 8.945362 37 1 0 -1.011566 6.826202 10.485616 38 1 0 0.658293 5.826292 11.986000 39 1 0 3.170415 4.941455 8.606015 40 1 0 1.475847 5.925030 7.098388 41 1 0 1.960852 8.706586 2.429086 42 1 0 0.483696 10.955214 -0.909678 43 1 0 -1.560739 11.556311 0.432881 44 1 0 -0.945941 11.045313 4.899823 45 1 0 -0.211077 10.061043 6.177046 46 1 0 -0.493678 6.482384 3.614186 47 1 0 -2.269512 6.501834 3.599611 48 1 0 -1.364726 7.426088 2.389526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727878 5.419680 0.000000 4 O 4.649584 4.244077 4.789666 0.000000 5 N 5.471331 3.867412 5.515797 2.842804 0.000000 6 N 5.991653 5.176772 6.095419 3.092832 1.352331 7 N 7.660142 5.277501 5.430568 4.462314 2.190546 8 N 2.553205 5.243420 7.422025 2.765265 4.374349 9 N 9.348977 12.643155 13.128439 8.981772 10.103752 10 C 7.267307 5.816264 5.999650 4.047412 2.083672 11 C 6.607572 3.972858 5.090396 3.777955 1.344267 12 C 4.096394 3.021103 5.802244 2.419222 1.447535 13 C 4.035577 2.884133 4.879365 1.404329 2.488503 14 C 2.848839 2.997880 5.891214 2.441213 3.846197 15 C 3.717745 3.809336 5.631856 2.953375 5.045463 16 C 1.733372 4.214876 7.179065 2.944603 4.279263 17 C 1.718069 6.317917 9.539663 4.986085 5.938755 18 C 2.539661 6.326331 8.791313 4.078907 5.341659 19 C 8.191772 11.531953 12.235134 7.952696 9.112499 20 C 3.986145 7.606784 9.483342 4.745811 6.033956 21 C 4.704414 8.679433 10.821084 6.055621 7.003086 22 C 6.078720 9.901785 11.612029 6.936522 7.901500 23 C 6.760749 10.171887 11.197710 6.738393 7.949431 24 C 6.292540 9.279695 9.911126 5.592444 7.110357 25 C 4.975518 7.966976 8.982791 4.463943 6.104036 26 C 5.264979 2.373991 3.622696 2.358609 2.976939 27 C 6.429322 3.622534 2.346878 2.646021 3.597221 28 C 7.599619 4.074954 1.344734 4.030295 4.596829 29 C 7.843146 3.614801 2.351432 4.943912 5.070029 30 C 6.923262 2.342294 3.608099 4.795635 4.648437 31 C 5.599408 1.354713 4.065252 3.684858 3.639247 32 H 8.067308 6.891100 6.626680 4.774038 3.125251 33 H 6.766882 3.347156 4.892563 4.257404 2.133257 34 H 4.128508 4.781975 5.735681 0.974173 3.236063 35 H 2.848605 2.275300 6.230484 3.357360 4.115256 36 H 2.454012 7.228624 10.618509 6.048649 6.864033 37 H 4.432426 8.683276 11.343813 6.556840 7.249552 38 H 6.777510 10.756084 12.651105 7.953388 8.739258 39 H 7.115034 9.725044 9.756074 5.781422 7.442392 40 H 4.914901 7.361419 7.990879 3.628442 5.628262 41 H 6.571781 4.511269 2.587184 2.247393 3.718473 42 H 8.877331 4.500975 2.596279 5.987308 6.031931 43 H 7.362429 2.555056 4.506448 5.765056 5.382037 44 H 4.131504 2.333039 6.145334 3.360449 2.075467 45 H 3.541343 3.867495 6.737419 2.709971 2.045604 46 H 4.208571 4.652417 5.517203 2.615162 5.169194 47 H 3.467416 4.385077 6.609632 3.938024 5.954655 48 H 4.613148 3.475256 4.914443 3.347513 5.237781 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471070 6.430055 0.000000 9 N 9.126552 11.223704 7.624443 0.000000 10 C 1.320036 1.359442 5.757188 9.913567 0.000000 11 C 2.203452 1.321397 5.648782 11.281532 2.088134 12 C 2.437900 3.601948 3.345338 9.962348 3.474720 13 C 3.300930 4.375582 2.955873 9.968002 4.273106 14 C 4.630116 5.868074 2.474429 10.036909 5.726398 15 C 5.748096 6.878253 3.182453 10.375507 6.760752 16 C 4.755435 6.435861 1.302893 8.885143 6.014320 17 C 6.081168 8.070232 2.305129 7.760299 7.399290 18 C 5.278181 7.382641 1.379640 6.862142 6.585001 19 C 8.204092 10.357360 6.482192 1.159830 9.076295 20 C 5.642520 7.870138 2.463315 5.387537 6.872761 21 C 6.527301 8.778729 3.726325 4.831196 7.719630 22 C 7.234722 9.490109 4.871036 3.508660 8.321032 23 C 7.159060 9.373804 5.079610 2.595311 8.150672 24 C 6.359672 8.525726 4.247540 3.509395 7.348927 25 C 5.550362 7.734899 2.868457 4.832158 6.669570 26 C 3.994935 4.276671 4.420958 11.309283 4.591408 27 C 4.335479 4.331789 5.188045 11.483546 4.666944 28 C 5.397720 4.862263 6.539122 12.798200 5.478705 29 C 6.091523 5.321016 7.209250 13.882893 6.156671 30 C 5.855028 5.272343 6.682161 13.748287 6.099372 31 C 4.875201 4.768921 5.351398 12.526716 5.365528 32 H 2.099246 2.151316 6.390756 9.632598 1.080819 33 H 3.231604 2.148638 6.123361 12.218297 3.147734 34 H 3.263568 5.011553 1.927934 8.129917 4.385363 35 H 5.106352 6.101956 3.316547 10.930945 6.141942 36 H 6.952738 8.968080 3.347874 7.718492 8.260010 37 H 6.892585 9.098703 4.065751 5.634855 8.110334 38 H 8.053135 10.292446 5.827906 3.491083 9.109492 39 H 6.621043 8.673618 4.887684 3.492369 7.487958 40 H 5.162772 7.232201 2.525347 5.645732 6.252428 41 H 4.127768 4.409821 4.938393 10.682778 4.473082 42 H 7.027682 6.027954 8.283981 14.885469 6.964588 43 H 6.653989 5.950320 7.440823 14.657802 6.873028 44 H 3.262285 3.969332 4.037290 10.875510 4.124864 45 H 2.521357 4.195803 2.736943 9.113743 3.755217 46 H 5.644374 6.908369 3.002446 9.651988 6.641753 47 H 6.655771 7.875207 3.486583 10.576265 7.731718 48 H 6.075147 6.861185 4.184997 11.331917 6.939170 11 12 13 14 15 11 C 0.000000 12 C 2.522832 0.000000 13 C 3.345448 1.553562 0.000000 14 C 4.760680 2.549381 1.563860 0.000000 15 C 5.838830 3.921353 2.560203 1.535514 0.000000 16 C 5.442692 2.967958 2.521245 1.506468 2.487534 17 C 7.220318 4.774724 4.810345 3.917156 4.684117 18 C 6.667096 4.355014 4.256431 3.668957 4.359852 19 C 10.327537 8.891787 8.889448 8.909640 9.277433 20 C 7.370515 5.318429 5.261455 4.931492 5.495312 21 C 8.339218 6.338329 6.492124 6.137624 6.787292 22 C 9.209710 7.409933 7.554223 7.334114 7.902728 23 C 9.212816 7.603405 7.588062 7.528289 7.942808 24 C 8.345487 6.779593 6.570035 6.589324 6.879474 25 C 7.381574 5.594353 5.322422 5.229922 5.568373 26 C 3.218255 2.512377 1.526216 2.538079 3.003626 27 C 3.604311 3.567584 2.533090 3.629262 3.682425 28 C 4.236464 4.702372 3.806420 4.779016 4.685245 29 C 4.539998 5.064180 4.350950 5.133801 5.126509 30 C 4.234062 4.383318 3.849057 4.427637 4.659272 31 C 3.577130 3.107882 2.563003 3.125074 3.625362 32 H 3.131746 4.461318 5.201019 6.635841 7.615241 33 H 1.080481 2.855217 3.537821 4.813276 5.837732 34 H 4.371092 2.654321 1.924548 2.489217 3.077213 35 H 4.873966 2.750372 2.166517 1.092136 2.154569 36 H 8.144400 5.732757 5.869372 4.953838 5.684031 37 H 8.577670 6.487557 6.781245 6.303495 7.067221 38 H 10.037502 8.262280 8.510628 8.263546 8.883179 39 H 8.598774 7.242859 6.914791 7.064620 7.216596 40 H 6.848893 5.128753 4.619406 4.608400 4.789670 41 H 3.910001 3.807484 2.725250 3.871171 3.833217 42 H 5.363515 6.108742 5.433801 6.185486 6.094436 43 H 4.889607 5.066398 4.698335 5.102192 5.372348 44 H 2.734611 1.090390 2.190287 2.808471 4.227292 45 H 3.309231 1.090325 2.180530 2.761530 4.198284 46 H 6.021893 4.220149 2.781441 2.169406 1.092019 47 H 6.795411 4.715577 3.510936 2.171637 1.092362 48 H 5.800458 4.242469 2.824772 2.173956 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431372 0.000000 18 C 2.226564 1.365988 0.000000 19 C 7.735003 6.613751 5.702316 0.000000 20 C 3.596566 2.537526 1.474691 4.227707 0.000000 21 C 4.716963 3.034818 2.503558 3.719631 1.400220 22 C 5.972935 4.411660 3.775478 2.453567 2.420869 23 C 6.316494 5.202781 4.266843 1.435481 2.792226 24 C 5.538425 4.939310 3.764780 2.453885 2.420967 25 C 4.155794 3.756608 2.486832 3.720235 1.399824 26 C 3.866631 6.243161 5.748856 10.259883 6.750081 27 C 4.882325 7.241223 6.555600 10.499957 7.364994 28 C 6.138012 8.535042 7.909632 11.835943 8.746541 29 C 6.585708 8.991338 8.551654 12.881117 9.539869 30 C 5.874077 8.213816 7.955395 12.695017 9.080199 31 C 4.527633 6.847972 6.598197 11.452065 7.747490 32 H 6.810090 8.017875 7.115228 8.890584 7.194225 33 H 5.698028 7.609706 7.193096 11.233164 8.048752 34 H 2.454463 4.196847 3.177046 7.072807 3.773552 35 H 2.120031 4.267161 4.329067 9.790254 5.699081 36 H 3.489792 1.079773 2.208712 6.611337 2.939982 37 H 4.822905 2.753587 2.729190 4.584798 2.161084 38 H 6.859613 5.077242 4.648686 2.675224 3.403700 39 H 6.179882 5.875674 4.633386 2.675753 3.403951 40 H 3.778457 4.022942 2.686419 4.593758 2.150866 41 H 4.904312 7.144033 6.284338 9.742282 6.906698 42 H 7.650924 10.059160 9.629519 13.899845 10.611800 43 H 6.517584 8.772665 8.654726 13.586540 9.854590 44 H 3.356931 5.096220 4.951641 9.788362 6.059767 45 H 2.578861 3.930246 3.508496 8.030191 4.422999 46 H 2.771856 4.806193 4.202792 8.590987 5.103278 47 H 2.697492 4.501157 4.416755 9.468419 5.611680 48 H 3.440345 5.716552 5.412669 10.250108 6.538728 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399662 0.000000 24 C 2.789119 2.426576 1.399111 0.000000 25 C 2.414315 2.789100 2.407620 1.386129 0.000000 26 C 8.006305 9.043022 8.998943 7.905672 6.703352 27 C 8.679766 9.582229 9.339068 8.133319 7.057946 28 C 10.062967 10.965567 10.699682 9.473822 8.422825 29 C 10.818791 11.821072 11.682091 10.511727 9.379247 30 C 10.293913 11.396701 11.420288 10.344028 9.121975 31 C 8.937340 10.064533 10.148236 9.122566 7.868140 32 H 7.952019 8.385257 8.109553 7.360979 6.873095 33 H 9.046234 10.004189 10.065924 9.180686 8.133514 34 H 5.092797 5.979278 5.819155 4.709983 3.527831 35 H 6.793355 8.061477 8.385837 7.534759 6.162476 36 H 2.942585 4.261908 5.272336 5.281342 4.281180 37 H 1.084411 2.133435 3.385717 3.873292 3.401892 38 H 2.146911 1.083867 2.157468 3.408322 3.872940 39 H 3.873093 3.408435 2.156912 1.083982 2.147665 40 H 3.395593 3.872652 3.390811 2.142503 1.083569 41 H 8.240175 9.027716 8.652609 7.394114 6.420569 42 H 11.896813 12.887960 12.720997 11.531002 10.420433 43 H 11.021267 12.176224 12.283194 11.253303 9.998520 44 H 6.997121 8.149445 8.469814 7.717759 6.493587 45 H 5.341384 6.428984 6.724698 6.024209 4.851297 46 H 6.462009 7.449142 7.319555 6.159834 4.928359 47 H 6.817013 7.974526 8.117413 7.144872 5.828542 48 H 7.844317 8.946479 8.938428 7.825026 6.542914 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825140 2.428871 1.384965 0.000000 30 C 2.442991 2.785981 2.380802 1.390394 0.000000 31 C 1.394870 2.378969 2.720554 2.394031 1.384298 32 H 5.561908 5.495479 6.274085 7.041903 7.094905 33 H 3.048140 3.539580 3.914429 3.897658 3.446119 34 H 3.196831 3.609061 4.993433 5.876952 5.635014 35 H 2.758246 4.039951 4.998496 5.055461 4.099254 36 H 7.296792 8.316401 9.605175 10.031079 9.209065 37 H 8.304763 9.118908 10.487690 11.129104 10.479904 38 H 10.014341 10.598350 11.982553 12.807910 12.337818 39 H 8.132878 8.176126 9.463638 10.594376 10.568279 40 H 5.898898 6.138710 7.481891 8.487251 8.321010 41 H 2.145984 1.081634 2.146038 3.402907 3.867509 42 H 3.908118 3.404801 2.147613 1.083161 2.162273 43 H 3.410089 3.868879 3.377354 2.162251 1.083391 44 H 2.751993 3.992011 4.927435 4.986583 4.058071 45 H 3.461332 4.469252 5.690131 6.121470 5.430682 46 H 3.332347 3.678421 4.770873 5.476420 5.248612 47 H 4.010330 4.743104 5.667000 5.990342 5.426012 48 H 2.668841 3.205876 3.956878 4.271332 3.876167 31 32 33 34 35 31 C 0.000000 32 H 6.402676 0.000000 33 H 2.984568 4.162575 0.000000 34 H 4.434884 5.021155 4.936250 0.000000 35 H 2.823613 7.125720 4.719637 3.491893 0.000000 36 H 7.845588 8.831636 8.538822 5.237012 5.212251 37 H 9.101216 8.409834 9.218392 5.623266 6.806158 38 H 10.991035 9.131580 10.836192 6.999996 8.928296 39 H 9.423233 7.408966 9.460340 4.996420 8.072319 40 H 7.125151 6.520557 7.560790 2.753162 5.623828 41 H 3.366996 5.156397 4.121507 3.169292 4.522476 42 H 3.386795 7.800749 4.659681 6.930338 6.062787 43 H 2.135574 7.887638 3.963381 6.556601 4.571936 44 H 2.820927 5.160792 2.697720 3.633231 2.563478 45 H 4.113560 4.604316 3.797365 2.539287 3.069950 46 H 4.259097 7.388483 6.178305 2.649069 3.061377 47 H 4.433055 8.585696 6.758487 3.890588 2.512767 48 H 3.077184 7.833857 5.640299 3.743947 2.474042 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726932 2.457519 0.000000 39 H 6.291726 4.957231 4.303254 0.000000 40 H 4.747342 4.297982 4.956500 2.472230 0.000000 41 H 8.219770 8.790836 10.066150 7.334419 5.456617 42 H 11.095013 12.212178 13.879296 11.572907 9.508746 43 H 9.718841 11.123534 13.085556 11.529972 9.239110 44 H 5.986371 7.000449 8.945705 8.242410 6.075857 45 H 4.835821 5.446903 7.241054 6.598830 4.560832 46 H 5.817066 6.899491 8.476129 6.381097 4.040957 47 H 5.393129 7.007476 8.908419 7.555903 5.157699 48 H 6.714364 8.125962 9.937015 8.086139 5.700474 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518630 0.000000 44 H 4.474777 5.983501 4.537914 0.000000 45 H 4.538616 7.176623 6.087105 1.772036 0.000000 46 H 3.517990 6.436367 6.083095 4.762114 4.410773 47 H 4.911928 6.909879 6.006519 4.907707 4.852658 48 H 3.563805 5.172635 4.574453 4.424450 4.755965 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774568 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729774 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4921624528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4497067511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000064 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3668 3518. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3668 3518. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001463 0.000002190 0.000000715 2 9 0.000000191 0.000002056 0.000000876 3 9 -0.000001604 -0.000000634 -0.000000781 4 8 -0.000001687 -0.000000681 0.000000875 5 7 -0.000000145 -0.000000364 -0.000000648 6 7 0.000001896 -0.000001241 -0.000000339 7 7 0.000002526 -0.000001527 -0.000001394 8 7 0.000000732 0.000000769 -0.000000420 9 7 0.000000217 -0.000002639 -0.000002057 10 6 0.000002048 -0.000000719 0.000000344 11 6 0.000002689 -0.000000205 0.000001140 12 6 0.000001537 -0.000000090 -0.000000262 13 6 -0.000000403 -0.000000495 0.000000501 14 6 -0.000000558 0.000001330 0.000001733 15 6 -0.000001902 0.000001115 0.000000714 16 6 -0.000000501 0.000000129 0.000001870 17 6 0.000000404 0.000001575 -0.000000108 18 6 0.000000075 0.000000301 0.000000093 19 6 -0.000001842 -0.000002937 -0.000002263 20 6 -0.000000268 -0.000000104 -0.000000310 21 6 0.000000289 -0.000000203 -0.000000638 22 6 0.000001273 -0.000001789 -0.000000855 23 6 0.000000791 -0.000001556 -0.000000208 24 6 -0.000000735 -0.000001570 -0.000000714 25 6 -0.000000250 -0.000001499 -0.000001085 26 6 0.000000937 -0.000000034 -0.000000329 27 6 -0.000000375 -0.000000197 -0.000000411 28 6 -0.000001295 0.000000877 0.000000490 29 6 -0.000000123 0.000000218 -0.000000017 30 6 -0.000000686 0.000001356 0.000000885 31 6 -0.000000671 0.000003221 0.000000109 32 1 0.000002240 -0.000002450 -0.000001162 33 1 0.000001741 0.000000092 0.000000594 34 1 0.000000568 -0.000000445 -0.000000429 35 1 -0.000000245 0.000001518 0.000001212 36 1 0.000000549 0.000001551 0.000001018 37 1 0.000000930 0.000000114 0.000000135 38 1 0.000000934 -0.000001143 -0.000000491 39 1 -0.000001035 -0.000002207 -0.000001546 40 1 -0.000001017 -0.000000843 -0.000000740 41 1 -0.000001348 -0.000000186 -0.000000709 42 1 -0.000001119 0.000000810 0.000000358 43 1 -0.000000320 0.000001788 0.000001234 44 1 0.000001577 0.000000434 0.000000801 45 1 0.000001036 -0.000000115 0.000000893 46 1 -0.000001843 0.000000667 0.000000116 47 1 -0.000001934 0.000002000 0.000000667 48 1 -0.000001808 0.000001761 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003221 RMS 0.000001194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002257 RMS 0.000000428 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 DE= -1.80D-09 DEPred=-2.18D-09 R= 8.28D-01 Trust test= 8.28D-01 RLast= 3.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00197 0.00357 0.00391 0.00594 0.00739 Eigenvalues --- 0.00839 0.00895 0.01019 0.01399 0.01490 Eigenvalues --- 0.01634 0.01738 0.01820 0.01869 0.01939 Eigenvalues --- 0.02054 0.02058 0.02124 0.02145 0.02181 Eigenvalues --- 0.02192 0.02226 0.02237 0.02273 0.02352 Eigenvalues --- 0.02377 0.02411 0.02479 0.02695 0.02931 Eigenvalues --- 0.03195 0.03462 0.04047 0.04307 0.04604 Eigenvalues --- 0.04768 0.04963 0.05279 0.05369 0.05494 Eigenvalues --- 0.05546 0.05840 0.06323 0.06755 0.07169 Eigenvalues --- 0.07860 0.08136 0.08526 0.08887 0.11605 Eigenvalues --- 0.12203 0.13252 0.13728 0.13854 0.14054 Eigenvalues --- 0.14632 0.14773 0.15191 0.15386 0.15577 Eigenvalues --- 0.15781 0.15976 0.15995 0.16619 0.16851 Eigenvalues --- 0.17928 0.18407 0.19025 0.19725 0.20603 Eigenvalues --- 0.20830 0.21466 0.21698 0.21864 0.22325 Eigenvalues --- 0.22563 0.22972 0.23210 0.23694 0.24031 Eigenvalues --- 0.24983 0.25177 0.26558 0.27504 0.28025 Eigenvalues --- 0.28374 0.28666 0.29601 0.30441 0.30642 Eigenvalues --- 0.31582 0.31892 0.33035 0.33477 0.34117 Eigenvalues --- 0.34453 0.34578 0.34729 0.35064 0.35126 Eigenvalues --- 0.35408 0.35467 0.35535 0.35605 0.35776 Eigenvalues --- 0.35813 0.35852 0.36330 0.36380 0.36646 Eigenvalues --- 0.37170 0.37691 0.38578 0.39047 0.40290 Eigenvalues --- 0.41750 0.42549 0.43088 0.44022 0.44225 Eigenvalues --- 0.44538 0.46016 0.46615 0.46836 0.47625 Eigenvalues --- 0.47902 0.48691 0.49231 0.49569 0.50411 Eigenvalues --- 0.51958 0.52193 0.52922 0.54226 0.59504 Eigenvalues --- 0.62317 0.65955 1.26743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 153 152 151 150 149 RFO step: Lambda=-9.53771651D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.24209 0.01928 0.47711 0.24978 0.01173 Iteration 1 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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0.00000 0.00001 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00195 0.00000 0.00002 0.00000 0.00002 -0.00193 D109 3.13924 0.00000 0.00001 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 -0.00001 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 -0.00001 0.00000 -0.00001 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00086 D116 3.14013 0.00000 0.00001 0.00000 0.00001 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00076 0.00000 -0.00001 0.00000 -0.00001 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13976 0.00000 -0.00001 0.00000 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.268060D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992872 7.927254 6.676615 2 9 0 -2.008229 10.811953 2.835788 3 9 0 2.410653 9.471221 -0.001260 4 8 0 1.072968 8.393577 4.469781 5 7 0 1.117555 11.168650 5.085057 6 7 0 2.150441 10.905428 5.917322 7 7 0 2.702087 12.547882 4.464192 8 7 0 -0.511193 7.358206 6.485997 9 7 0 3.789624 4.282793 11.979350 10 6 0 3.071517 11.757044 5.506392 11 6 0 1.466686 12.143142 4.227428 12 6 0 -0.105001 10.395902 5.144848 13 6 0 -0.064659 9.168945 4.192745 14 6 0 -1.365130 8.318989 4.371649 15 6 0 -1.373253 7.103711 3.433121 16 6 0 -1.499132 7.858959 5.799885 17 6 0 -2.209188 7.235612 8.040153 18 6 0 -0.890802 7.007279 7.765119 19 6 0 2.997907 4.745138 11.268979 20 6 0 0.109868 6.429480 8.681372 21 6 0 -0.108304 6.399071 10.064156 22 6 0 0.832887 5.844403 10.916441 23 6 0 2.017669 5.317006 10.389947 24 6 0 2.251523 5.349756 9.010907 25 6 0 1.300894 5.903249 8.167518 26 6 0 0.061704 9.652646 2.750729 27 6 0 1.187194 9.326292 1.996233 28 6 0 1.312097 9.800878 0.700746 29 6 0 0.351370 10.601351 0.105455 30 6 0 -0.777134 10.933130 0.846805 31 6 0 -0.900397 10.457875 2.141106 32 1 0 4.041859 11.814036 5.979000 33 1 0 0.798889 12.522183 3.467287 34 1 0 0.906306 7.948038 5.319916 35 1 0 -2.219953 8.956321 4.135330 36 1 0 -2.757669 7.021935 8.945371 37 1 0 -1.011541 6.826248 10.485616 38 1 0 0.658305 5.826319 11.986003 39 1 0 3.170391 4.941394 8.606015 40 1 0 1.475835 5.924988 7.098385 41 1 0 1.960867 8.706616 2.429088 42 1 0 0.483681 10.955201 -0.909691 43 1 0 -1.560763 11.556280 0.432864 44 1 0 -0.945947 11.045302 4.899817 45 1 0 -0.211078 10.061038 6.177042 46 1 0 -0.493682 6.482366 3.614208 47 1 0 -2.269516 6.501838 3.599604 48 1 0 -1.364699 7.426079 2.389532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727882 5.419680 0.000000 4 O 4.649583 4.244084 4.789668 0.000000 5 N 5.471317 3.867425 5.515794 2.842812 0.000000 6 N 5.991636 5.176787 6.095430 3.092849 1.352332 7 N 7.660129 5.277521 5.430565 4.462322 2.190548 8 N 2.553210 5.243426 7.422030 2.765264 4.374350 9 N 9.348975 12.643170 13.128456 8.981781 10.103774 10 C 7.267291 5.816282 5.999663 4.047428 2.083674 11 C 6.607562 3.972878 5.090387 3.777961 1.344267 12 C 4.096380 3.021114 5.802239 2.419222 1.447535 13 C 4.035572 2.884142 4.879366 1.404329 2.488507 14 C 2.848836 2.997885 5.891223 2.441212 3.846198 15 C 3.717747 3.809338 5.631875 2.953373 5.045467 16 C 1.733372 4.214881 7.179073 2.944603 4.279262 17 C 1.718070 6.317912 9.539665 4.986079 5.938737 18 C 2.539663 6.326333 8.791317 4.078905 5.341651 19 C 8.191770 11.531971 12.235155 7.952710 9.112525 20 C 3.986147 7.606790 9.483348 4.745813 6.033958 21 C 4.704414 8.679432 10.821083 6.055616 7.003073 22 C 6.078719 9.901791 11.612035 6.936524 7.901499 23 C 6.760750 10.171903 11.197728 6.738406 7.949452 24 C 6.292542 9.279718 9.911152 5.592465 7.110394 25 C 4.975522 7.966996 8.982812 4.463960 6.104066 26 C 5.264978 2.373995 3.622695 2.358612 2.976941 27 C 6.429326 3.622537 2.346877 2.646024 3.597216 28 C 7.599621 4.074954 1.344734 4.030298 4.596829 29 C 7.843143 3.614801 2.351431 4.943916 5.070040 30 C 6.923256 2.342293 3.608099 4.795640 4.648451 31 C 5.599404 1.354713 4.065252 3.684863 3.639255 32 H 8.067290 6.891119 6.626697 4.774054 3.125253 33 H 6.766876 3.347177 4.892542 4.257406 2.133256 34 H 4.128517 4.781989 5.735683 0.974172 3.236066 35 H 2.848598 2.275303 6.230490 3.357360 4.115257 36 H 2.454012 7.228617 10.618510 6.048643 6.864010 37 H 4.432423 8.683265 11.343803 6.556826 7.249520 38 H 6.777508 10.756086 12.651107 7.953386 8.739248 39 H 7.115037 9.725075 9.756112 5.781452 7.442445 40 H 4.914906 7.361445 7.990908 3.628470 5.628307 41 H 6.571789 4.511272 2.587184 2.247395 3.718461 42 H 8.877327 4.500973 2.596279 5.987311 6.031945 43 H 7.362418 2.555053 4.506448 5.765061 5.382057 44 H 4.131481 2.333048 6.145327 3.360446 2.075468 45 H 3.541325 3.867506 6.737415 2.709970 2.045605 46 H 4.208561 4.652431 5.517248 2.615171 5.169210 47 H 3.467427 4.385063 6.609647 3.938029 5.954657 48 H 4.613155 3.475258 4.914446 3.347493 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471070 6.430055 0.000000 9 N 9.126576 11.223727 7.624442 0.000000 10 C 1.320036 1.359443 5.757188 9.913591 0.000000 11 C 2.203451 1.321396 5.648783 11.281552 2.088133 12 C 2.437899 3.601952 3.345336 9.962361 3.474722 13 C 3.300940 4.375589 2.955872 9.968009 4.273116 14 C 4.630119 5.868080 2.474426 10.036906 5.726404 15 C 5.748105 6.878263 3.182447 10.375496 6.760764 16 C 4.755433 6.435862 1.302892 8.885139 6.014319 17 C 6.081145 8.070213 2.305129 7.760294 7.399266 18 C 5.278169 7.382632 1.379639 6.862139 6.584989 19 C 8.204121 10.357387 6.482192 1.159830 9.076324 20 C 5.642519 7.870137 2.463314 5.387535 6.872758 21 C 6.527282 8.778712 3.726322 4.831195 7.719608 22 C 7.234716 9.490104 4.871035 3.508659 8.321023 23 C 7.159082 9.373824 5.079612 2.595308 8.150693 24 C 6.359715 8.525764 4.247544 3.509391 7.348970 25 C 5.550397 7.734929 2.868461 4.832155 6.669604 26 C 3.994946 4.276678 4.420961 11.309295 4.591421 27 C 4.335488 4.331785 5.188051 11.483560 4.666953 28 C 5.397733 4.862266 6.539126 12.798215 5.478721 29 C 6.091545 5.321038 7.209253 13.882909 6.156699 30 C 5.855049 5.272370 6.682163 13.748302 6.099401 31 C 4.875215 4.768936 5.351402 12.526730 5.365546 32 H 2.099246 2.151316 6.390754 9.632624 1.080819 33 H 3.231603 2.148637 6.123364 12.218316 3.147733 34 H 3.263574 5.011553 1.927940 8.129920 4.385366 35 H 5.106354 6.101962 3.316545 10.930944 6.141947 36 H 6.952707 8.968054 3.347873 7.718483 8.259978 37 H 6.892542 9.098664 4.065744 5.634855 8.110288 38 H 8.053118 10.292429 5.827904 3.491084 9.109470 39 H 6.621108 8.673677 4.887690 3.492363 7.488026 40 H 5.162827 7.232247 2.525354 5.645728 6.252481 41 H 4.127770 4.409805 4.938401 10.682793 4.473081 42 H 7.027708 6.027983 8.283982 14.885485 6.964623 43 H 6.654015 5.950358 7.440823 14.657817 6.873063 44 H 3.262284 3.969341 4.037284 10.875521 4.124866 45 H 2.521352 4.195805 2.736937 9.113754 3.755214 46 H 5.644394 6.908393 3.002429 9.651966 6.641779 47 H 6.655781 7.875214 3.486593 10.576270 7.731730 48 H 6.075144 6.861183 4.184986 11.331898 6.939171 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345454 1.553561 0.000000 14 C 4.760685 2.549378 1.563860 0.000000 15 C 5.838838 3.921350 2.560202 1.535514 0.000000 16 C 5.442693 2.967954 2.521245 1.506466 2.487532 17 C 7.220302 4.774707 4.810336 3.917149 4.684115 18 C 6.667090 4.355005 4.256427 3.668952 4.359847 19 C 10.327562 8.891803 8.889458 8.909639 9.277423 20 C 7.370516 5.318428 5.261455 4.931488 5.495305 21 C 8.339204 6.338317 6.492117 6.137616 6.787285 22 C 9.209707 7.409931 7.554222 7.334110 7.902721 23 C 9.212836 7.603419 7.588072 7.528289 7.942801 24 C 8.345521 6.779617 6.570052 6.589327 6.879466 25 C 7.381603 5.594373 5.322436 5.229924 5.568365 26 C 3.218258 2.512375 1.526219 2.538086 3.003635 27 C 3.604302 3.567578 2.533092 3.629273 3.682445 28 C 4.236460 4.702368 3.806423 4.779024 4.685263 29 C 4.540013 5.064185 4.350954 5.133806 5.126516 30 C 4.234084 4.383326 3.849062 4.427640 4.659274 31 C 3.577142 3.107886 2.563009 3.125080 3.625369 32 H 3.131745 4.461318 5.201028 6.635846 7.615253 33 H 1.080481 2.855223 3.537825 4.813283 5.837740 34 H 4.371093 2.654323 1.924553 2.489225 3.077219 35 H 4.873973 2.750371 2.166518 1.092136 2.154568 36 H 8.144379 5.732737 5.869362 4.953831 5.684030 37 H 8.577638 6.487530 6.781228 6.303483 7.067214 38 H 10.037490 8.262271 8.510623 8.263539 8.883172 39 H 8.598826 7.242895 6.914817 7.064627 7.216588 40 H 6.848935 5.128784 4.619429 4.608407 4.789661 41 H 3.909981 3.807473 2.725250 3.871183 3.833241 42 H 5.363534 6.108748 5.433805 6.185489 6.094440 43 H 4.889639 5.066410 4.698340 5.102191 5.372343 44 H 2.734621 1.090390 2.190282 2.808462 4.227284 45 H 3.309235 1.090326 2.180528 2.761524 4.198278 46 H 6.021915 4.220153 2.781451 2.169406 1.092019 47 H 6.795415 4.715573 3.510935 2.171636 1.092362 48 H 5.800456 4.242458 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735000 6.613745 5.702313 0.000000 20 C 3.596562 2.537525 1.474691 4.227705 0.000000 21 C 4.716957 3.034816 2.503556 3.719629 1.400220 22 C 5.972931 4.411658 3.775476 2.453563 2.420869 23 C 6.316493 5.202778 4.266843 1.435478 2.792227 24 C 5.538427 4.939308 3.764781 2.453883 2.420967 25 C 4.155796 3.756607 2.486834 3.720233 1.399825 26 C 3.866636 6.243157 5.748856 10.259898 6.750085 27 C 4.882333 7.241224 6.555603 10.499975 7.365001 28 C 6.138019 8.535042 7.909635 11.835963 8.746547 29 C 6.585712 8.991334 8.551654 12.881136 9.539873 30 C 5.874079 8.213810 7.955394 12.695034 9.080203 31 C 4.527637 6.847967 6.598198 11.452082 7.747495 32 H 6.810087 8.017849 7.115214 8.890615 7.194221 33 H 5.698032 7.609695 7.193093 11.233188 8.048756 34 H 2.454473 4.196849 3.177049 7.072814 3.773555 35 H 2.120030 4.267153 4.329062 9.790254 5.699078 36 H 3.489786 1.079772 2.208711 6.611324 2.939977 37 H 4.822895 2.753585 2.729186 4.584795 2.161083 38 H 6.859608 5.077239 4.648684 2.675221 3.403700 39 H 6.179887 5.875671 4.633387 2.675752 3.403951 40 H 3.778463 4.022942 2.686421 4.593757 2.150866 41 H 4.904323 7.144037 6.284345 9.742301 6.906707 42 H 7.650926 10.059155 9.629518 13.899864 10.611804 43 H 6.517583 8.772655 8.654722 13.586556 9.854591 44 H 3.356921 5.096197 4.951629 9.788374 6.059762 45 H 2.578853 3.930224 3.508484 8.030205 4.422996 46 H 2.771844 4.806177 4.202773 8.590965 5.103256 47 H 2.697500 4.501171 4.416767 9.468424 5.611690 48 H 3.440343 5.716551 5.412661 10.250091 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006302 9.043025 8.998957 7.905694 6.703370 27 C 8.679765 9.582234 9.339085 8.133344 7.057968 28 C 10.062966 10.965572 10.699699 9.473847 8.422845 29 C 10.818788 11.821076 11.682107 10.511750 9.379265 30 C 10.293910 11.396705 11.420303 10.344051 9.121992 31 C 8.937338 10.064537 10.148251 9.122589 7.868159 32 H 7.951993 8.385246 8.109574 7.361024 6.873129 33 H 9.046225 10.004189 10.065943 9.180717 8.133540 34 H 5.092793 5.979278 5.819163 4.709998 3.527846 35 H 6.793347 8.061473 8.385838 7.534763 6.162480 36 H 2.942580 4.261901 5.272327 5.281333 4.281174 37 H 1.084411 2.133435 3.385716 3.873291 3.401891 38 H 2.146912 1.083867 2.157467 3.408321 3.872940 39 H 3.873091 3.408434 2.156911 1.083982 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240176 9.027722 8.652627 7.394141 6.420593 42 H 11.896810 12.887964 12.721014 11.531025 10.420450 43 H 11.021262 12.176227 12.283208 11.253323 9.998535 44 H 6.997107 8.149440 8.469824 7.717779 6.493603 45 H 5.341369 6.428980 6.724710 6.024232 4.851316 46 H 6.461988 7.449121 7.319535 6.159814 4.928338 47 H 6.817025 7.974537 8.117422 7.144878 5.828548 48 H 7.844305 8.946467 8.938414 7.825010 6.542898 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428871 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561922 5.495490 6.274103 7.041934 7.094935 33 H 3.048138 3.539562 3.914414 3.897664 3.446138 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758251 4.039959 4.998502 5.055464 4.099256 36 H 7.296787 8.316401 9.605174 10.031075 9.209058 37 H 8.304749 9.118897 10.487679 11.129091 10.479891 38 H 10.014340 10.598351 11.982554 12.807910 12.337817 39 H 8.132909 8.176162 9.463674 10.594409 10.568311 40 H 5.898925 6.138741 7.481920 8.487277 8.321034 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908118 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751987 3.992003 4.927429 4.986585 4.058077 45 H 3.461332 4.469248 5.690129 6.121475 5.430690 46 H 3.332375 3.678464 4.770914 5.476449 5.248634 47 H 4.010332 4.743119 5.667009 5.990336 5.425998 48 H 2.668836 3.205878 3.956881 4.271329 3.876164 31 32 33 34 35 31 C 0.000000 32 H 6.402694 0.000000 33 H 2.984577 4.162574 0.000000 34 H 4.434895 5.021157 4.936251 0.000000 35 H 2.823618 7.125724 4.719647 3.491902 0.000000 36 H 7.845582 8.831600 8.538808 5.237013 5.212244 37 H 9.101203 8.409784 9.218366 5.623256 6.806145 38 H 10.991035 9.131554 10.836184 6.999993 8.928289 39 H 9.423265 7.409040 9.460386 4.996442 8.072328 40 H 7.125178 6.520612 7.560828 2.753188 5.623836 41 H 3.366997 5.156399 4.121480 3.169295 4.522485 42 H 3.386794 7.800788 4.659692 6.930343 6.062788 43 H 2.135572 7.887675 3.963414 6.556609 4.571933 44 H 2.820927 5.160793 2.697734 3.633232 2.563470 45 H 4.113565 4.604312 3.797373 2.539287 3.069946 46 H 4.259121 7.388509 6.178326 2.649076 3.061377 47 H 4.433049 8.585710 6.758488 3.890606 2.512756 48 H 3.077186 7.833857 5.640297 3.743937 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726925 2.457520 0.000000 39 H 6.291717 4.957230 4.303253 0.000000 40 H 4.747337 4.297981 4.956500 2.472230 0.000000 41 H 8.219773 8.790827 10.066151 7.334458 5.456652 42 H 11.095007 12.212165 13.879296 11.572941 9.508770 43 H 9.718829 11.123519 13.085554 11.530001 9.239131 44 H 5.986345 7.000419 8.945694 8.242441 6.075883 45 H 4.835796 5.446872 7.241043 6.598863 4.560862 46 H 5.817050 6.899470 8.476109 6.381079 4.040936 47 H 5.393146 7.007489 8.908431 7.555906 5.157701 48 H 6.714367 8.125952 9.937003 8.086122 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474764 5.983506 4.537925 0.000000 45 H 4.538608 7.176629 6.087115 1.772036 0.000000 46 H 3.518040 6.436393 6.083109 4.762113 4.410768 47 H 4.911954 6.909868 6.006493 4.907693 4.852655 48 H 3.563808 5.172629 4.574445 4.424439 4.755952 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729771 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4909010279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4484453683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000004 0.000012 -0.000015 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2151 333. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 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 0.000000273 0.000001763 0.000001263 2 9 0.000000497 0.000001824 0.000001255 3 9 -0.000001345 -0.000000549 -0.000000825 4 8 -0.000000362 -0.000000389 -0.000000288 5 7 0.000001485 -0.000000613 0.000000541 6 7 0.000001657 -0.000001151 -0.000000678 7 7 0.000002268 -0.000001162 -0.000000217 8 7 -0.000000355 0.000000706 -0.000000315 9 7 -0.000000230 -0.000003128 -0.000001966 10 6 0.000001913 -0.000001736 -0.000000455 11 6 0.000001509 -0.000000732 0.000000006 12 6 0.000001149 0.000000366 0.000000467 13 6 -0.000000093 0.000000569 -0.000000012 14 6 -0.000000441 0.000001277 0.000000586 15 6 -0.000001697 0.000001361 0.000000406 16 6 -0.000000217 0.000001095 0.000000470 17 6 -0.000000065 0.000001141 0.000000865 18 6 -0.000000181 0.000000280 0.000000364 19 6 0.000000375 -0.000002754 -0.000001379 20 6 0.000000000 -0.000000371 -0.000000294 21 6 0.000000416 -0.000000427 0.000000090 22 6 0.000000332 -0.000001161 -0.000000570 23 6 -0.000000317 -0.000001550 -0.000001266 24 6 -0.000000560 -0.000001714 -0.000001269 25 6 -0.000000408 -0.000001061 -0.000000830 26 6 -0.000000700 0.000000738 0.000000030 27 6 -0.000001238 -0.000000017 0.000000201 28 6 -0.000000808 0.000000007 -0.000000170 29 6 -0.000001000 0.000001076 0.000000113 30 6 -0.000000431 0.000001410 0.000001032 31 6 0.000000370 0.000000939 0.000000957 32 1 0.000002215 -0.000002364 -0.000000971 33 1 0.000001708 0.000000064 0.000000414 34 1 -0.000000465 -0.000000335 -0.000000247 35 1 -0.000000220 0.000001709 0.000001095 36 1 0.000000401 0.000001385 0.000000991 37 1 0.000000858 0.000000058 0.000000256 38 1 0.000000815 -0.000001254 -0.000000562 39 1 -0.000001018 -0.000002099 -0.000001568 40 1 -0.000000976 -0.000000858 -0.000000841 41 1 -0.000000997 -0.000000601 -0.000000624 42 1 -0.000000910 0.000000856 0.000000220 43 1 -0.000000030 0.000001942 0.000001153 44 1 0.000001349 0.000000897 0.000000892 45 1 0.000001250 0.000000362 0.000000395 46 1 -0.000001967 0.000000824 0.000000007 47 1 -0.000001952 0.000001873 0.000000707 48 1 -0.000001858 0.000001500 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000601 RMS 0.000000127 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 DE= -1.72D-10 DEPred=-1.27D-10 R= 1.36D+00 Trust test= 1.36D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00122 0.00223 0.00285 0.00392 0.00698 Eigenvalues --- 0.00826 0.00863 0.01001 0.01302 0.01509 Eigenvalues --- 0.01695 0.01775 0.01822 0.01927 0.01933 Eigenvalues --- 0.02014 0.02057 0.02121 0.02133 0.02152 Eigenvalues --- 0.02202 0.02231 0.02242 0.02286 0.02324 Eigenvalues --- 0.02355 0.02454 0.02521 0.02732 0.02896 Eigenvalues --- 0.03231 0.03357 0.03441 0.04375 0.04668 Eigenvalues --- 0.04914 0.05157 0.05234 0.05419 0.05537 Eigenvalues --- 0.05645 0.06071 0.06557 0.07076 0.07320 Eigenvalues --- 0.08032 0.08574 0.08735 0.09160 0.11866 Eigenvalues --- 0.12239 0.13246 0.13514 0.13807 0.13937 Eigenvalues --- 0.14690 0.14846 0.15227 0.15400 0.15572 Eigenvalues --- 0.15768 0.15912 0.15999 0.16275 0.16462 Eigenvalues --- 0.17170 0.18329 0.19245 0.19827 0.20267 Eigenvalues --- 0.20815 0.21316 0.21904 0.22227 0.22432 Eigenvalues --- 0.22738 0.23145 0.23488 0.23726 0.24563 Eigenvalues --- 0.24997 0.25583 0.26568 0.27182 0.27853 Eigenvalues --- 0.28073 0.30155 0.30512 0.30645 0.31113 Eigenvalues --- 0.32181 0.32443 0.33316 0.33710 0.34269 Eigenvalues --- 0.34460 0.34667 0.34745 0.35055 0.35347 Eigenvalues --- 0.35456 0.35533 0.35591 0.35657 0.35726 Eigenvalues --- 0.35927 0.36136 0.36250 0.36418 0.36983 Eigenvalues --- 0.37261 0.37866 0.38738 0.39875 0.40928 Eigenvalues --- 0.41608 0.41998 0.43267 0.43580 0.44538 Eigenvalues --- 0.45253 0.46336 0.46664 0.47667 0.47801 Eigenvalues --- 0.48158 0.48895 0.49556 0.50707 0.51727 Eigenvalues --- 0.52109 0.52410 0.53953 0.55268 0.59975 Eigenvalues --- 0.62596 0.66159 1.27440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 154 153 152 151 150 RFO step: Lambda=-1.03339318D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.45099 0.22076 -0.00028 0.29734 0.03118 Iteration 1 RMS(Cart)= 0.00003353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95526 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01597 D89 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00001 0.00001 -3.10954 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02706 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 -0.00001 -0.00001 -0.02231 D106 3.10856 0.00000 0.00000 -0.00001 -0.00001 3.10855 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.391520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992889 7.927210 6.676597 2 9 0 -2.008217 10.811980 2.835806 3 9 0 2.410643 9.471220 -0.001264 4 8 0 1.072955 8.393547 4.469765 5 7 0 1.117566 11.168620 5.085067 6 7 0 2.150466 10.905370 5.917305 7 7 0 2.702097 12.547856 4.464204 8 7 0 -0.511202 7.358196 6.485989 9 7 0 3.789649 4.282885 11.979371 10 6 0 3.071540 11.756991 5.506379 11 6 0 1.466689 12.143130 4.227455 12 6 0 -0.104995 10.395878 5.144856 13 6 0 -0.064665 9.168928 4.192741 14 6 0 -1.365142 8.318983 4.371643 15 6 0 -1.373275 7.103713 3.433104 16 6 0 -1.499145 7.858941 5.799874 17 6 0 -2.209203 7.235571 8.040135 18 6 0 -0.890813 7.007256 7.765106 19 6 0 2.997925 4.745209 11.268994 20 6 0 0.109863 6.429476 8.681365 21 6 0 -0.108313 6.399073 10.064148 22 6 0 0.832887 5.844430 10.916441 23 6 0 2.017680 5.317053 10.389955 24 6 0 2.251538 5.349797 9.010915 25 6 0 1.300901 5.903264 8.167519 26 6 0 0.061699 9.652642 2.750729 27 6 0 1.187182 9.326279 1.996227 28 6 0 1.312093 9.800883 0.700747 29 6 0 0.351379 10.601383 0.105470 30 6 0 -0.777119 10.933169 0.846826 31 6 0 -0.900390 10.457895 2.141120 32 1 0 4.041892 11.813963 5.978969 33 1 0 0.798880 12.522196 3.467336 34 1 0 0.906300 7.948013 5.319904 35 1 0 -2.219961 8.956323 4.135330 36 1 0 -2.757686 7.021884 8.945349 37 1 0 -1.011558 6.826239 10.485603 38 1 0 0.658303 5.826353 11.986002 39 1 0 3.170415 4.941448 8.606029 40 1 0 1.475846 5.924998 7.098387 41 1 0 1.960845 8.706584 2.429073 42 1 0 0.483696 10.955249 -0.909670 43 1 0 -1.560738 11.556339 0.432896 44 1 0 -0.945935 11.045286 4.899830 45 1 0 -0.211074 10.061006 6.177047 46 1 0 -0.493711 6.482357 3.614188 47 1 0 -2.269544 6.501848 3.599580 48 1 0 -1.364715 7.426090 2.389518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903382 0.000000 3 F 8.727884 5.419680 0.000000 4 O 4.649588 4.244086 4.789665 0.000000 5 N 5.471339 3.867414 5.515793 2.842818 0.000000 6 N 5.991666 5.176776 6.095403 3.092839 1.352332 7 N 7.660152 5.277501 5.430566 4.462333 2.190548 8 N 2.553209 5.243425 7.422028 2.765260 4.374334 9 N 9.348975 12.643145 13.128446 8.981767 10.103702 10 C 7.267320 5.816266 5.999638 4.047427 2.083675 11 C 6.607580 3.972861 5.090404 3.777978 1.344268 12 C 4.096399 3.021111 5.802239 2.419224 1.447536 13 C 4.035580 2.884144 4.879365 1.404328 2.488510 14 C 2.848835 2.997895 5.891224 2.441210 3.846198 15 C 3.717734 3.809351 5.631874 2.953367 5.045467 16 C 1.733371 4.214889 7.179073 2.944604 4.279263 17 C 1.718070 6.317922 9.539665 4.986082 5.938745 18 C 2.539664 6.326335 8.791316 4.078904 5.341642 19 C 8.191770 11.531948 12.235145 7.952697 9.112459 20 C 3.986148 7.606784 9.483345 4.745808 6.033930 21 C 4.704412 8.679419 10.821079 6.055612 7.003043 22 C 6.078718 9.901772 11.612028 6.936516 7.901453 23 C 6.760751 10.171885 11.197721 6.738395 7.949395 24 C 6.292545 9.279706 9.911146 5.592452 7.110336 25 C 4.975524 7.966989 8.982808 4.463950 6.104023 26 C 5.264984 2.373995 3.622695 2.358611 2.976940 27 C 6.429327 3.622537 2.346878 2.646021 3.597220 28 C 7.599625 4.074954 1.344734 4.030295 4.596825 29 C 7.843152 3.614800 2.351431 4.943914 5.070028 30 C 6.923269 2.342291 3.608099 4.795638 4.648435 31 C 5.599417 1.354712 4.065252 3.684863 3.639245 32 H 8.067322 6.891101 6.626658 4.774047 3.125254 33 H 6.766887 3.347158 4.892588 4.257432 2.133256 34 H 4.128525 4.781993 5.735681 0.974172 3.236061 35 H 2.848601 2.275316 6.230492 3.357359 4.115258 36 H 2.454012 7.228627 10.618510 6.048646 6.864020 37 H 4.432419 8.683251 11.343798 6.556825 7.249499 38 H 6.777506 10.756063 12.651099 7.953379 8.739202 39 H 7.115040 9.725063 9.756104 5.781436 7.442380 40 H 4.914911 7.361446 7.990906 3.628458 5.628267 41 H 6.571786 4.511272 2.587184 2.247391 3.718473 42 H 8.877337 4.500971 2.596280 5.987309 6.031931 43 H 7.362434 2.555051 4.506449 5.765059 5.382038 44 H 4.131503 2.333039 6.145325 3.360445 2.075466 45 H 3.541346 3.867504 6.737416 2.709974 2.045608 46 H 4.208543 4.652444 5.517252 2.615167 5.169212 47 H 3.467408 4.385074 6.609644 3.938026 5.954658 48 H 4.613146 3.475273 4.914440 3.347482 5.237770 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471053 6.430045 0.000000 9 N 9.126493 11.223647 7.624441 0.000000 10 C 1.320036 1.359442 5.757175 9.913504 0.000000 11 C 2.203451 1.321396 5.648772 11.281481 2.088133 12 C 2.437901 3.601953 3.345318 9.962305 3.474723 13 C 3.300932 4.375593 2.955864 9.967987 4.273113 14 C 4.630115 5.868081 2.474426 10.036906 5.726401 15 C 5.748095 6.878264 3.182457 10.375525 6.760757 16 C 4.755436 6.435866 1.302893 8.885139 6.014324 17 C 6.081163 8.070225 2.305128 7.760294 7.399284 18 C 5.278166 7.382628 1.379639 6.862139 6.584988 19 C 8.204044 10.357315 6.482192 1.159830 9.076245 20 C 5.642492 7.870114 2.463315 5.387534 6.872734 21 C 6.527259 8.778685 3.726320 4.831194 7.719586 22 C 7.234673 9.490059 4.871034 3.508658 8.320980 23 C 7.159016 9.373764 5.079612 2.595307 8.150628 24 C 6.359641 8.525705 4.247547 3.509390 7.348899 25 C 5.550341 7.734888 2.868465 4.832154 6.669554 26 C 3.994931 4.276677 4.420957 11.309276 4.591408 27 C 4.335469 4.331794 5.188046 11.483546 4.666940 28 C 5.397706 4.862261 6.539124 12.798201 5.478696 29 C 6.091514 5.321015 7.209253 13.882890 6.156665 30 C 5.855021 5.272341 6.682163 13.748280 6.099368 31 C 4.875195 4.768918 5.351400 12.526708 5.365524 32 H 2.099247 2.151316 6.390743 9.632528 1.080819 33 H 3.231603 2.148637 6.123355 12.218252 3.147733 34 H 3.263556 5.011554 1.927939 8.129905 4.385357 35 H 5.106354 6.101961 3.316544 10.930938 6.141946 36 H 6.952731 8.968069 3.347872 7.718484 8.260001 37 H 6.892536 9.098647 4.065741 5.634854 8.110282 38 H 8.053077 10.292383 5.827901 3.491084 9.109429 39 H 6.621019 8.673608 4.887693 3.492362 7.487938 40 H 5.162768 7.232210 2.525361 5.645726 6.252429 41 H 4.127757 4.409828 4.938394 10.682782 4.473079 42 H 7.027673 6.027954 8.283983 14.885467 6.964583 43 H 6.653986 5.950321 7.440824 14.657792 6.873026 44 H 3.262289 3.969336 4.037266 10.875464 4.124868 45 H 2.521366 4.195810 2.736915 9.113694 3.755225 46 H 5.644383 6.908400 3.002439 9.652001 6.641774 47 H 6.655775 7.875215 3.486611 10.576319 7.731726 48 H 6.075127 6.861179 4.184993 11.331923 6.939156 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345463 1.553562 0.000000 14 C 4.760689 2.549376 1.563859 0.000000 15 C 5.838845 3.921349 2.560200 1.535514 0.000000 16 C 5.442697 2.967954 2.521245 1.506466 2.487532 17 C 7.220308 4.774712 4.810338 3.917149 4.684111 18 C 6.667083 4.354994 4.256423 3.668952 4.359853 19 C 10.327497 8.891751 8.889437 8.909639 9.277451 20 C 7.370491 5.318402 5.261445 4.931489 5.495319 21 C 8.339174 6.338288 6.492105 6.137613 6.787296 22 C 9.209662 7.409892 7.554206 7.334107 7.902738 23 C 9.212781 7.603373 7.588054 7.528290 7.942827 24 C 8.345470 6.779572 6.570035 6.589332 6.879496 25 C 7.381567 5.594338 5.322424 5.229930 5.568391 26 C 3.218267 2.512375 1.526219 2.538086 3.003635 27 C 3.604324 3.567579 2.533092 3.629270 3.682439 28 C 4.236471 4.702367 3.806422 4.779026 4.685264 29 C 4.540006 5.064180 4.350954 5.133812 5.126526 30 C 4.234067 4.383320 3.849063 4.427648 4.659289 31 C 3.577132 3.107882 2.563010 3.125087 3.625380 32 H 3.131745 4.461321 5.201022 6.635842 7.615242 33 H 1.080481 2.855222 3.537842 4.813290 5.837755 34 H 4.371098 2.654318 1.924553 2.489230 3.077225 35 H 4.873974 2.750372 2.166518 1.092136 2.154568 36 H 8.144386 5.732744 5.869365 4.953830 5.684025 37 H 8.577614 6.487508 6.781217 6.303476 7.067218 38 H 10.037441 8.262231 8.510606 8.263535 8.883188 39 H 8.598768 7.242847 6.914798 7.064633 7.216623 40 H 6.848905 5.128753 4.619419 4.608418 4.789692 41 H 3.910015 3.807477 2.725248 3.871176 3.833227 42 H 5.363524 6.108742 5.433805 6.185496 6.094453 43 H 4.889612 5.066401 4.698340 5.102201 5.372362 44 H 2.734612 1.090389 2.190280 2.808459 4.227280 45 H 3.309236 1.090326 2.180529 2.761522 4.198275 46 H 6.021928 4.220152 2.781451 2.169407 1.092020 47 H 6.795420 4.715572 3.510933 2.171637 1.092362 48 H 5.800460 4.242455 2.824753 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735001 6.613745 5.702313 0.000000 20 C 3.596563 2.537525 1.474691 4.227704 0.000000 21 C 4.716955 3.034815 2.503555 3.719628 1.400220 22 C 5.972929 4.411658 3.775476 2.453563 2.420869 23 C 6.316494 5.202779 4.266843 1.435477 2.792227 24 C 5.538431 4.939309 3.764782 2.453882 2.420967 25 C 4.155800 3.756608 2.486835 3.720232 1.399825 26 C 3.866637 6.243159 5.748854 10.259881 6.750078 27 C 4.882332 7.241223 6.555600 10.499962 7.364995 28 C 6.138020 8.535043 7.909634 11.835950 8.746542 29 C 6.585716 8.991339 8.551655 12.881119 9.539869 30 C 5.874085 8.213817 7.955395 12.695014 9.080197 31 C 4.527643 6.847974 6.598198 11.452062 7.747489 32 H 6.810093 8.017872 7.115216 8.890529 7.194199 33 H 5.698034 7.609695 7.193083 11.233129 8.048731 34 H 2.454479 4.196854 3.177050 7.072801 3.773550 35 H 2.120030 4.267154 4.329061 9.790249 5.699076 36 H 3.489786 1.079772 2.208710 6.611326 2.939978 37 H 4.822890 2.753583 2.729185 4.584794 2.161083 38 H 6.859605 5.077239 4.648683 2.675221 3.403700 39 H 6.179891 5.875672 4.633388 2.675751 3.403951 40 H 3.778471 4.022944 2.686424 4.593756 2.150867 41 H 4.904317 7.144032 6.284339 9.742291 6.906701 42 H 7.650932 10.059161 9.629520 13.899849 10.611801 43 H 6.517591 8.772664 8.654725 13.586534 9.854586 44 H 3.356920 5.096203 4.951619 9.788322 6.059737 45 H 2.578852 3.930229 3.508470 8.030148 4.422964 46 H 2.771841 4.806168 4.202776 8.590998 5.103271 47 H 2.697501 4.501169 4.416780 9.468470 5.611716 48 H 3.440343 5.716549 5.412666 10.250114 6.538727 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006292 9.043011 8.998942 7.905682 6.703362 27 C 8.679758 9.582224 9.339073 8.133334 7.057960 28 C 10.062959 10.965563 10.699688 9.473839 8.422840 29 C 10.818780 11.821063 11.682094 10.511742 9.379261 30 C 10.293899 11.396689 11.420287 10.344040 9.121987 31 C 8.937327 10.064521 10.148235 9.122577 7.868153 32 H 7.951976 8.385205 8.109505 7.360945 6.873074 33 H 9.046191 10.004143 10.065893 9.180675 8.133511 34 H 5.092789 5.979270 5.819152 4.709985 3.527835 35 H 6.793340 8.061465 8.385834 7.534764 6.162482 36 H 2.942581 4.261902 5.272329 5.281335 4.281175 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083982 2.147664 40 H 3.395593 3.872651 3.390811 2.142503 1.083569 41 H 8.240170 9.027715 8.652618 7.394131 6.420584 42 H 11.896802 12.887952 12.721001 11.531018 10.420448 43 H 11.021250 12.176209 12.283191 11.253312 9.998531 44 H 6.997077 8.149400 8.469778 7.717736 6.493570 45 H 5.341336 6.428936 6.724658 6.024181 4.851274 46 H 6.462001 7.449142 7.319565 6.159850 4.928367 47 H 6.817047 7.974568 8.117464 7.144925 5.828589 48 H 7.844314 8.946481 8.938435 7.825035 6.542920 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378971 2.720555 2.394031 1.384296 32 H 5.561904 5.495468 6.274067 7.041890 7.094896 33 H 3.048163 3.539608 3.914453 3.897681 3.446135 34 H 3.196838 3.609064 4.993437 5.876958 5.635023 35 H 2.758252 4.039957 4.998505 5.055471 4.099265 36 H 7.296789 8.316400 9.605176 10.031080 9.209065 37 H 8.304740 9.118890 10.487672 11.129082 10.479878 38 H 10.014324 10.598340 11.982542 12.807894 12.337798 39 H 8.132896 8.176150 9.463665 10.594400 10.568300 40 H 5.898921 6.138735 7.481918 8.487278 8.321036 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908118 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083391 44 H 2.751983 3.992001 4.927425 4.986577 4.058066 45 H 3.461332 4.469250 5.690129 6.121471 5.430684 46 H 3.332379 3.678463 4.770920 5.476464 5.248651 47 H 4.010330 4.743112 5.667009 5.990345 5.426011 48 H 2.668833 3.205866 3.956879 4.271340 3.876181 31 32 33 34 35 31 C 0.000000 32 H 6.402668 0.000000 33 H 2.984578 4.162574 0.000000 34 H 4.434897 5.021143 4.936264 0.000000 35 H 2.823626 7.125722 4.719647 3.491907 0.000000 36 H 7.845589 8.831630 8.538807 5.237018 5.212244 37 H 9.101191 8.409786 9.218334 5.623255 6.806134 38 H 10.991015 9.131517 10.836132 6.999986 8.928279 39 H 9.423252 7.408939 9.460342 4.996425 8.072330 40 H 7.125177 6.520552 7.560809 2.753175 5.623844 41 H 3.366997 5.156387 4.121534 3.169291 4.522480 42 H 3.386794 7.800737 4.659704 6.930343 6.062796 43 H 2.135572 7.887633 3.963395 6.556610 4.571945 44 H 2.820919 5.160797 2.697718 3.633226 2.563468 45 H 4.113562 4.604325 3.797367 2.539283 3.069945 46 H 4.259134 7.388498 6.178350 2.649083 3.061378 47 H 4.433057 8.585703 6.758499 3.890616 2.512754 48 H 3.077197 7.833836 5.640313 3.743938 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726927 2.457520 0.000000 39 H 6.291719 4.957230 4.303253 0.000000 40 H 4.747338 4.297982 4.956500 2.472229 0.000000 41 H 8.219769 8.790822 10.066144 7.334446 5.456642 42 H 11.095013 12.212156 13.879280 11.572933 9.508773 43 H 9.718839 11.123505 13.085532 11.529990 9.239135 44 H 5.986354 7.000394 8.945651 8.242395 6.075856 45 H 4.835803 5.446847 7.240998 6.598809 4.560825 46 H 5.817040 6.899475 8.476128 6.381120 4.040971 47 H 5.393141 7.007501 8.908460 7.555960 5.157747 48 H 6.714363 8.125954 9.937015 8.086152 5.700483 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474766 5.983497 4.537913 0.000000 45 H 4.538612 7.176624 6.087108 1.772036 0.000000 46 H 3.518029 6.436410 6.083129 4.762110 4.410766 47 H 4.911939 6.909880 6.006511 4.907690 4.852654 48 H 3.563787 5.172642 4.574468 4.424435 4.755949 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729776 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4921110678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4496553953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000043 -0.000015 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3675 3476. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3675 3476. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 0.000001906 0.000001516 2 9 0.000000103 0.000001802 0.000001763 3 9 -0.000001455 -0.000000553 -0.000000769 4 8 0.000000007 -0.000000343 -0.000000349 5 7 0.000001720 -0.000000413 -0.000000317 6 7 0.000001467 -0.000001207 0.000000259 7 7 0.000001904 -0.000001344 -0.000000256 8 7 -0.000000509 0.000000279 -0.000000179 9 7 -0.000000087 -0.000003343 -0.000001866 10 6 0.000001812 -0.000001706 -0.000000751 11 6 0.000001491 -0.000000844 0.000000034 12 6 0.000001595 0.000000169 0.000000472 13 6 0.000000371 0.000000895 0.000000557 14 6 -0.000000871 0.000000673 0.000000064 15 6 -0.000001816 0.000001183 0.000000369 16 6 0.000000373 0.000000987 0.000000663 17 6 -0.000000208 0.000001164 0.000000748 18 6 0.000000065 0.000000746 0.000000330 19 6 0.000000640 -0.000002646 -0.000001135 20 6 0.000000125 -0.000000334 -0.000000293 21 6 0.000000703 -0.000000208 -0.000000094 22 6 0.000000166 -0.000001030 -0.000000353 23 6 -0.000000840 -0.000001608 -0.000001266 24 6 -0.000000533 -0.000001981 -0.000001759 25 6 -0.000000759 -0.000000869 -0.000000874 26 6 -0.000000260 0.000000528 0.000000204 27 6 -0.000000774 0.000000402 -0.000000537 28 6 -0.000001474 0.000000399 0.000000190 29 6 -0.000000461 0.000000587 0.000000245 30 6 -0.000000111 0.000001454 -0.000000038 31 6 0.000000121 0.000000859 0.000001266 32 1 0.000002157 -0.000002385 -0.000000792 33 1 0.000001792 -0.000000091 0.000000354 34 1 -0.000000764 -0.000000282 -0.000000224 35 1 -0.000000215 0.000001882 0.000000998 36 1 0.000000355 0.000001324 0.000001149 37 1 0.000000879 0.000000018 0.000000291 38 1 0.000000833 -0.000001324 -0.000000685 39 1 -0.000001041 -0.000002156 -0.000001520 40 1 -0.000001017 -0.000000865 -0.000000785 41 1 -0.000001032 -0.000000434 -0.000000564 42 1 -0.000000980 0.000000761 0.000000317 43 1 -0.000000165 0.000001887 0.000001140 44 1 0.000000999 0.000001202 0.000001001 45 1 0.000001484 0.000000531 0.000000206 46 1 -0.000001973 0.000000904 0.000000017 47 1 -0.000001964 0.000001904 0.000000708 48 1 -0.000001895 0.000001518 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003343 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001008 RMS 0.000000266 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 DE= 5.64D-11 DEPred=-2.39D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00193 0.00350 0.00392 0.00634 0.00774 Eigenvalues --- 0.00803 0.00993 0.01161 0.01462 0.01490 Eigenvalues --- 0.01706 0.01796 0.01846 0.01907 0.01953 Eigenvalues --- 0.02031 0.02076 0.02116 0.02144 0.02172 Eigenvalues --- 0.02202 0.02224 0.02283 0.02342 0.02375 Eigenvalues --- 0.02429 0.02443 0.02567 0.02699 0.02910 Eigenvalues --- 0.03278 0.03518 0.04072 0.04327 0.04800 Eigenvalues --- 0.04949 0.05022 0.05337 0.05453 0.05530 Eigenvalues --- 0.05727 0.05894 0.06726 0.07202 0.07818 Eigenvalues --- 0.08034 0.08162 0.08462 0.08820 0.11831 Eigenvalues --- 0.11993 0.13360 0.13526 0.13775 0.14386 Eigenvalues --- 0.14580 0.14957 0.15257 0.15441 0.15601 Eigenvalues --- 0.15775 0.15917 0.15996 0.16361 0.17021 Eigenvalues --- 0.17520 0.18448 0.19493 0.19987 0.20343 Eigenvalues --- 0.21019 0.21412 0.21977 0.22309 0.22325 Eigenvalues --- 0.22543 0.23125 0.23256 0.23736 0.24103 Eigenvalues --- 0.25110 0.25170 0.26525 0.27477 0.27811 Eigenvalues --- 0.28317 0.28803 0.29918 0.30576 0.31012 Eigenvalues --- 0.31476 0.32116 0.32816 0.33270 0.33934 Eigenvalues --- 0.34415 0.34539 0.34716 0.35018 0.35211 Eigenvalues --- 0.35438 0.35491 0.35493 0.35604 0.35662 Eigenvalues --- 0.35811 0.36126 0.36294 0.36404 0.36464 Eigenvalues --- 0.37242 0.37486 0.38396 0.38672 0.39904 Eigenvalues --- 0.41146 0.42479 0.43133 0.43433 0.43975 Eigenvalues --- 0.44433 0.45973 0.46640 0.46891 0.47733 Eigenvalues --- 0.48136 0.48671 0.49212 0.49388 0.50710 Eigenvalues --- 0.52067 0.52346 0.53494 0.54484 0.59824 Eigenvalues --- 0.61994 0.65222 1.26898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 155 154 153 152 151 RFO step: Lambda=-5.31569805D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08585 0.31518 0.22431 0.00616 0.36850 Iteration 1 RMS(Cart)= 0.00003248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 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0.00000 0.00001 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.021784D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927250 6.676613 2 9 0 -2.008224 10.811960 2.835793 3 9 0 2.410646 9.471208 -0.001266 4 8 0 1.072968 8.393576 4.469780 5 7 0 1.117559 11.168649 5.085056 6 7 0 2.150446 10.905426 5.917319 7 7 0 2.702090 12.547882 4.464188 8 7 0 -0.511192 7.358211 6.485999 9 7 0 3.789621 4.282790 11.979352 10 6 0 3.071521 11.757043 5.506388 11 6 0 1.466688 12.143141 4.227427 12 6 0 -0.104998 10.395903 5.144849 13 6 0 -0.064658 9.168946 4.192745 14 6 0 -1.365131 8.318992 4.371650 15 6 0 -1.373255 7.103714 3.433122 16 6 0 -1.499132 7.858962 5.799885 17 6 0 -2.209191 7.235607 8.040151 18 6 0 -0.890803 7.007279 7.765119 19 6 0 2.997906 4.745137 11.268981 20 6 0 0.109868 6.429482 8.681373 21 6 0 -0.108311 6.399058 10.064155 22 6 0 0.832879 5.844389 10.916441 23 6 0 2.017669 5.317008 10.389948 24 6 0 2.251531 5.349775 9.010910 25 6 0 1.300903 5.903267 8.167521 26 6 0 0.061704 9.652646 2.750728 27 6 0 1.187191 9.326287 1.996230 28 6 0 1.312093 9.800871 0.700742 29 6 0 0.351367 10.601347 0.105453 30 6 0 -0.777133 10.933132 0.846806 31 6 0 -0.900395 10.457877 2.141108 32 1 0 4.041864 11.814034 5.978993 33 1 0 0.798890 12.522184 3.467288 34 1 0 0.906306 7.948040 5.319917 35 1 0 -2.219953 8.956325 4.135331 36 1 0 -2.757673 7.021927 8.945367 37 1 0 -1.011554 6.826223 10.485615 38 1 0 0.658291 5.826291 11.986001 39 1 0 3.170406 4.941426 8.606020 40 1 0 1.475850 5.925019 7.098390 41 1 0 1.960862 8.706608 2.429084 42 1 0 0.483677 10.955196 -0.909694 43 1 0 -1.560761 11.556285 0.432867 44 1 0 -0.945942 11.045305 4.899819 45 1 0 -0.211074 10.061040 6.177043 46 1 0 -0.493684 6.482370 3.614207 47 1 0 -2.269518 6.501840 3.599608 48 1 0 -1.364705 7.426082 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903365 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649585 4.244083 4.789669 0.000000 5 N 5.471323 3.867420 5.515800 2.842812 0.000000 6 N 5.991644 5.176783 6.095435 3.092849 1.352332 7 N 7.660135 5.277514 5.430575 4.462323 2.190548 8 N 2.553210 5.243424 7.422028 2.765263 4.374347 9 N 9.348976 12.643170 13.128460 8.981784 10.103776 10 C 7.267299 5.816277 5.999671 4.047429 2.083674 11 C 6.607567 3.972871 5.090396 3.777961 1.344267 12 C 4.096386 3.021111 5.802242 2.419222 1.447535 13 C 4.035575 2.884140 4.879366 1.404329 2.488507 14 C 2.848836 2.997885 5.891221 2.441212 3.846198 15 C 3.717742 3.809341 5.631870 2.953373 5.045467 16 C 1.733372 4.214880 7.179070 2.944603 4.279262 17 C 1.718069 6.317914 9.539664 4.986081 5.938743 18 C 2.539663 6.326333 8.791316 4.078906 5.341653 19 C 8.191771 11.531970 12.235157 7.952711 9.112526 20 C 3.986147 7.606789 9.483348 4.745813 6.033957 21 C 4.704414 8.679436 10.821088 6.055622 7.003084 22 C 6.078720 9.901793 11.612041 6.936529 7.901508 23 C 6.760751 10.171901 11.197729 6.738406 7.949451 24 C 6.292543 9.279712 9.911147 5.592459 7.110381 25 C 4.975522 7.966989 8.982806 4.463953 6.104051 26 C 5.264979 2.373995 3.622695 2.358612 2.976942 27 C 6.429325 3.622536 2.346878 2.646025 3.597220 28 C 7.599620 4.074954 1.344734 4.030299 4.596833 29 C 7.843143 3.614801 2.351431 4.943917 5.070042 30 C 6.923257 2.342293 3.608099 4.795640 4.648451 31 C 5.599406 1.354713 4.065252 3.684863 3.639254 32 H 8.067298 6.891113 6.626704 4.774055 3.125253 33 H 6.766879 3.347169 4.892553 4.257406 2.133256 34 H 4.128517 4.781987 5.735684 0.974172 3.236064 35 H 2.848599 2.275305 6.230488 3.357361 4.115257 36 H 2.454012 7.228619 10.618509 6.048645 6.864017 37 H 4.432424 8.683273 11.343812 6.556836 7.249539 38 H 6.777509 10.756091 12.651116 7.953394 8.739265 39 H 7.115038 9.725066 9.756102 5.781441 7.442423 40 H 4.914907 7.361433 7.990895 3.628454 5.628280 41 H 6.571788 4.511271 2.587184 2.247395 3.718466 42 H 8.877326 4.500974 2.596279 5.987312 6.031949 43 H 7.362419 2.555053 4.506449 5.765061 5.382056 44 H 4.131489 2.333044 6.145331 3.360446 2.075467 45 H 3.541333 3.867503 6.737419 2.709971 2.045604 46 H 4.208558 4.652431 5.517239 2.615170 5.169208 47 H 3.467419 4.385068 6.609642 3.938029 5.954658 48 H 4.613150 3.475261 4.914442 3.347495 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471069 6.430054 0.000000 9 N 9.126580 11.223732 7.624444 0.000000 10 C 1.320036 1.359442 5.757187 9.913597 0.000000 11 C 2.203451 1.321397 5.648780 11.281555 2.088133 12 C 2.437899 3.601952 3.345333 9.962362 3.474721 13 C 3.300940 4.375589 2.955871 9.968011 4.273116 14 C 4.630120 5.868079 2.474426 10.036909 5.726404 15 C 5.748106 6.878263 3.182448 10.375498 6.760765 16 C 4.755434 6.435862 1.302892 8.885141 6.014321 17 C 6.081153 8.070220 2.305129 7.760295 7.399275 18 C 5.278174 7.382635 1.379640 6.862141 6.584994 19 C 8.204123 10.357390 6.482194 1.159830 9.076328 20 C 5.642520 7.870139 2.463315 5.387536 6.872760 21 C 6.527296 8.778726 3.726324 4.831195 7.719624 22 C 7.234729 9.490118 4.871037 3.508660 8.321038 23 C 7.159082 9.373825 5.079613 2.595309 8.150695 24 C 6.359700 8.525751 4.247544 3.509391 7.348956 25 C 5.550381 7.734914 2.868460 4.832156 6.669589 26 C 3.994946 4.276678 4.420960 11.309298 4.591421 27 C 4.335490 4.331791 5.188049 11.483564 4.666957 28 C 5.397735 4.862272 6.539124 12.798219 5.478725 29 C 6.091546 5.321040 7.209251 13.882912 6.156701 30 C 5.855048 5.272368 6.682161 13.748305 6.099399 31 C 4.875213 4.768933 5.351400 12.526732 5.365544 32 H 2.099246 2.151316 6.390755 9.632631 1.080819 33 H 3.231603 2.148637 6.123361 12.218319 3.147733 34 H 3.263573 5.011553 1.927938 8.129922 4.385366 35 H 5.106355 6.101962 3.316545 10.930946 6.141947 36 H 6.952717 8.968063 3.347873 7.718484 8.259989 37 H 6.892567 9.098688 4.065748 5.634855 8.110315 38 H 8.053139 10.292452 5.827906 3.491085 9.109495 39 H 6.621082 8.673653 4.887689 3.492363 7.488000 40 H 5.162796 7.232219 2.525351 5.645729 6.252452 41 H 4.127774 4.409813 4.938399 10.682797 4.473088 42 H 7.027709 6.027986 8.283981 14.885489 6.964625 43 H 6.654013 5.950354 7.440821 14.657818 6.873060 44 H 3.262283 3.969338 4.037281 10.875522 4.124865 45 H 2.521353 4.195805 2.736935 9.113755 3.755215 46 H 5.644393 6.908392 3.002431 9.651969 6.641778 47 H 6.655782 7.875214 3.486593 10.576269 7.731731 48 H 6.075146 6.861185 4.184987 11.331901 6.939172 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345453 1.553561 0.000000 14 C 4.760684 2.549378 1.563860 0.000000 15 C 5.838838 3.921351 2.560203 1.535514 0.000000 16 C 5.442693 2.967954 2.521245 1.506466 2.487531 17 C 7.220308 4.774712 4.810339 3.917150 4.684111 18 C 6.667092 4.355006 4.256428 3.668952 4.359845 19 C 10.327563 8.891803 8.889460 8.909641 9.277425 20 C 7.370515 5.318427 5.261455 4.931489 5.495305 21 C 8.339216 6.338325 6.492122 6.137619 6.787284 22 C 9.209718 7.409938 7.554227 7.334112 7.902720 23 C 9.212835 7.603417 7.588072 7.528290 7.942803 24 C 8.345509 6.779607 6.570047 6.589327 6.879469 25 C 7.381589 5.594361 5.322430 5.229923 5.568368 26 C 3.218259 2.512376 1.526219 2.538085 3.003635 27 C 3.604307 3.567580 2.533092 3.629270 3.682441 28 C 4.236465 4.702371 3.806422 4.779022 4.685259 29 C 4.540015 5.064186 4.350954 5.133804 5.126514 30 C 4.234083 4.383326 3.849062 4.427639 4.659274 31 C 3.577139 3.107886 2.563008 3.125080 3.625370 32 H 3.131745 4.461318 5.201028 6.635847 7.615254 33 H 1.080481 2.855222 3.537824 4.813281 5.837739 34 H 4.371092 2.654321 1.924552 2.489225 3.077220 35 H 4.873972 2.750372 2.166518 1.092136 2.154568 36 H 8.144386 5.732743 5.869365 4.953831 5.684026 37 H 8.577658 6.487546 6.781238 6.303487 7.067212 38 H 10.037508 8.262283 8.510631 8.263543 8.883171 39 H 8.598804 7.242879 6.914808 7.064626 7.216593 40 H 6.848909 5.128763 4.619416 4.608404 4.789667 41 H 3.909988 3.807475 2.725249 3.871180 3.833236 42 H 5.363538 6.108751 5.433805 6.185487 6.094437 43 H 4.889636 5.066409 4.698339 5.102190 5.372344 44 H 2.734618 1.090390 2.190283 2.808463 4.227285 45 H 3.309234 1.090326 2.180529 2.761525 4.198278 46 H 6.021913 4.220152 2.781450 2.169406 1.092019 47 H 6.795415 4.715574 3.510936 2.171637 1.092362 48 H 5.800456 4.242459 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735002 6.613746 5.702315 0.000000 20 C 3.596563 2.537526 1.474691 4.227706 0.000000 21 C 4.716959 3.034815 2.503557 3.719629 1.400220 22 C 5.972933 4.411658 3.775477 2.453564 2.420870 23 C 6.316494 5.202779 4.266844 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243159 5.748856 10.259900 6.750085 27 C 4.882331 7.241224 6.555603 10.499977 7.365000 28 C 6.138017 8.535042 7.909635 11.835965 8.746546 29 C 6.585710 8.991334 8.551654 12.881138 9.539873 30 C 5.874078 8.213811 7.955394 12.695035 9.080202 31 C 4.527637 6.847969 6.598198 11.452083 7.747494 32 H 6.810089 8.017859 7.115220 8.890620 7.194224 33 H 5.698030 7.609699 7.193093 11.233189 8.048755 34 H 2.454473 4.196850 3.177049 7.072816 3.773554 35 H 2.120030 4.267154 4.329062 9.790256 5.699078 36 H 3.489787 1.079773 2.208711 6.611326 2.939979 37 H 4.822898 2.753584 2.729187 4.584796 2.161083 38 H 6.859610 5.077239 4.648685 2.675222 3.403700 39 H 6.179886 5.875673 4.633388 2.675751 3.403951 40 H 3.778461 4.022944 2.686422 4.593757 2.150866 41 H 4.904321 7.144036 6.284344 9.742304 6.906707 42 H 7.650925 10.059155 9.629518 13.899866 10.611804 43 H 6.517582 8.772656 8.654722 13.586557 9.854591 44 H 3.356922 5.096203 4.951630 9.788375 6.059762 45 H 2.578854 3.930231 3.508486 8.030206 4.422995 46 H 2.771844 4.806174 4.202773 8.590968 5.103258 47 H 2.697497 4.501164 4.416764 9.468423 5.611688 48 H 3.440342 5.716547 5.412660 10.250094 6.538717 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006307 9.043030 8.998957 7.905689 6.703364 27 C 8.679770 9.582239 9.339085 8.133339 7.057961 28 C 10.062971 10.965578 10.699700 9.473842 8.422839 29 C 10.818793 11.821081 11.682108 10.511746 9.379259 30 C 10.293915 11.396710 11.420303 10.344045 9.121986 31 C 8.937342 10.064541 10.148251 9.122583 7.868153 32 H 7.952011 8.385263 8.109577 7.361010 6.873114 33 H 9.046234 10.004198 10.065943 9.180706 8.133527 34 H 5.092798 5.979282 5.819164 4.709993 3.527839 35 H 6.793350 8.061475 8.385839 7.534762 6.162478 36 H 2.942579 4.261900 5.272329 5.281336 4.281178 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240181 9.027728 8.652628 7.394136 6.420586 42 H 11.896815 12.887970 12.721014 11.531021 10.420445 43 H 11.021267 12.176231 12.283208 11.253318 9.998530 44 H 6.997115 8.149447 8.469823 7.717770 6.493592 45 H 5.341378 6.428988 6.724708 6.024221 4.851304 46 H 6.461988 7.449122 7.319538 6.159820 4.928343 47 H 6.817019 7.974532 8.117421 7.144881 5.828552 48 H 7.844305 8.946468 8.938416 7.825014 6.542902 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561921 5.495493 6.274106 7.041935 7.094933 33 H 3.048138 3.539568 3.914421 3.897669 3.446137 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758251 4.039957 4.998501 5.055463 4.099255 36 H 7.296788 8.316401 9.605174 10.031075 9.209058 37 H 8.304759 9.118906 10.487688 11.129101 10.479899 38 H 10.014348 10.598359 11.982562 12.807918 12.337825 39 H 8.132900 8.176152 9.463665 10.594401 10.568302 40 H 5.898912 6.138728 7.481907 8.487265 8.321023 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751988 3.992005 4.927431 4.986587 4.058077 45 H 3.461332 4.469250 5.690131 6.121476 5.430690 46 H 3.332372 3.678458 4.770907 5.476444 5.248632 47 H 4.010332 4.743116 5.667006 5.990335 5.426000 48 H 2.668837 3.205876 3.956878 4.271328 3.876164 31 32 33 34 35 31 C 0.000000 32 H 6.402691 0.000000 33 H 2.984574 4.162574 0.000000 34 H 4.434894 5.021157 4.936250 0.000000 35 H 2.823618 7.125724 4.719644 3.491902 0.000000 36 H 7.845583 8.831612 8.538812 5.237014 5.212244 37 H 9.101212 8.409812 9.218383 5.623264 6.806149 38 H 10.991042 9.131581 10.836199 7.000000 8.928293 39 H 9.423255 7.409012 9.460367 4.996433 8.072325 40 H 7.125166 6.520582 7.560804 2.753172 5.623832 41 H 3.366997 5.156406 4.121488 3.169295 4.522483 42 H 3.386795 7.800789 4.659698 6.930344 6.062787 43 H 2.135573 7.887671 3.963411 6.556608 4.571933 44 H 2.820927 5.160792 2.697731 3.633230 2.563471 45 H 4.113564 4.604313 3.797371 2.539285 3.069947 46 H 4.259119 7.388508 6.178324 2.649077 3.061377 47 H 4.433051 8.585710 6.758488 3.890606 2.512757 48 H 3.077188 7.833859 5.640297 3.743939 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726923 2.457520 0.000000 39 H 6.291721 4.957230 4.303252 0.000000 40 H 4.747341 4.297982 4.956500 2.472231 0.000000 41 H 8.219773 8.790836 10.066160 7.334448 5.456637 42 H 11.095008 12.212174 13.879305 11.572932 9.508759 43 H 9.718830 11.123527 13.085561 11.529992 9.239121 44 H 5.986352 7.000434 8.945706 8.242426 6.075864 45 H 4.835804 5.446890 7.241056 6.598847 4.560840 46 H 5.817047 6.899469 8.476109 6.381086 4.040944 47 H 5.393137 7.007481 8.908424 7.555913 5.157710 48 H 6.714362 8.125951 9.937003 8.086127 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474767 5.983508 4.537925 0.000000 45 H 4.538610 7.176631 6.087115 1.772036 0.000000 46 H 3.518032 6.436388 6.083107 4.762113 4.410768 47 H 4.911948 6.909867 6.006496 4.907695 4.852655 48 H 3.563805 5.172627 4.574446 4.424440 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729771 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4908040332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4483483738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000054 0.000011 -0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3673 3573. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3650 3578. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000142 0.000001785 0.000001058 2 9 0.000000502 0.000001842 0.000001161 3 9 -0.000001554 -0.000000460 -0.000000666 4 8 -0.000000612 -0.000000317 -0.000000235 5 7 0.000001675 -0.000000316 0.000000280 6 7 0.000001550 -0.000001304 -0.000000755 7 7 0.000002119 -0.000001019 -0.000000349 8 7 -0.000000404 0.000000539 0.000000087 9 7 -0.000000143 -0.000002985 -0.000002002 10 6 0.000002058 -0.000001909 -0.000000423 11 6 0.000001511 -0.000000640 0.000000303 12 6 0.000001113 0.000000412 0.000000377 13 6 -0.000000293 0.000000264 0.000000179 14 6 -0.000000364 0.000001314 0.000000811 15 6 -0.000001618 0.000001432 0.000000419 16 6 -0.000000374 0.000001086 0.000000583 17 6 0.000000197 0.000001119 0.000000804 18 6 -0.000000022 0.000000407 0.000000364 19 6 -0.000000171 -0.000002553 -0.000001646 20 6 -0.000000088 -0.000000385 -0.000000101 21 6 0.000000394 -0.000000378 -0.000000203 22 6 0.000000584 -0.000001129 -0.000000625 23 6 -0.000000020 -0.000001810 -0.000000944 24 6 -0.000000659 -0.000001643 -0.000001306 25 6 -0.000000477 -0.000001174 -0.000000791 26 6 -0.000000581 0.000000656 0.000000291 27 6 -0.000000899 -0.000000118 -0.000000081 28 6 -0.000000859 0.000000086 -0.000000340 29 6 -0.000000881 0.000000909 0.000000295 30 6 -0.000000331 0.000001377 0.000001065 31 6 0.000000080 0.000001256 0.000000633 32 1 0.000002353 -0.000002377 -0.000000945 33 1 0.000001690 0.000000093 0.000000454 34 1 -0.000000346 -0.000000347 -0.000000332 35 1 -0.000000188 0.000001737 0.000001055 36 1 0.000000434 0.000001356 0.000001004 37 1 0.000000845 0.000000081 0.000000246 38 1 0.000000827 -0.000001125 -0.000000486 39 1 -0.000000977 -0.000002233 -0.000001671 40 1 -0.000000972 -0.000000973 -0.000000837 41 1 -0.000001053 -0.000000613 -0.000000643 42 1 -0.000000920 0.000000897 0.000000316 43 1 -0.000000020 0.000001962 0.000001186 44 1 0.000001338 0.000000787 0.000000892 45 1 0.000001214 0.000000240 0.000000407 46 1 -0.000001997 0.000000788 -0.000000001 47 1 -0.000001958 0.000001900 0.000000693 48 1 -0.000001844 0.000001485 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002985 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000519 RMS 0.000000145 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 DE= -1.46D-10 DEPred=-1.02D-10 R= 1.43D+00 Trust test= 1.43D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00000 0.00038 0.00049 0.00196 Eigenvalues --- 0.00254 0.00292 0.00477 0.00798 0.00961 Eigenvalues --- 0.01032 0.01061 0.01370 0.01635 0.01795 Eigenvalues --- 0.01845 0.01895 0.01928 0.02044 0.02068 Eigenvalues --- 0.02093 0.02125 0.02153 0.02208 0.02219 Eigenvalues --- 0.02259 0.02376 0.02503 0.02576 0.02690 Eigenvalues --- 0.02857 0.03237 0.03344 0.03811 0.04045 Eigenvalues --- 0.04444 0.04601 0.04676 0.05408 0.05457 Eigenvalues --- 0.05563 0.05978 0.06123 0.06713 0.07553 Eigenvalues --- 0.07914 0.08272 0.08572 0.09518 0.10094 Eigenvalues --- 0.11465 0.11601 0.12575 0.12652 0.13439 Eigenvalues --- 0.14136 0.14455 0.14953 0.14979 0.15187 Eigenvalues --- 0.15347 0.15729 0.15927 0.16006 0.16057 Eigenvalues --- 0.16130 0.16529 0.18065 0.18852 0.19200 Eigenvalues --- 0.19639 0.20181 0.20963 0.21142 0.21690 Eigenvalues --- 0.22198 0.22804 0.23298 0.23450 0.23934 Eigenvalues --- 0.24366 0.24839 0.25230 0.25660 0.26585 Eigenvalues --- 0.26651 0.28153 0.29154 0.29817 0.30041 Eigenvalues --- 0.30856 0.31574 0.32565 0.33172 0.34011 Eigenvalues --- 0.34175 0.34497 0.34581 0.34911 0.35123 Eigenvalues --- 0.35393 0.35462 0.35493 0.35555 0.35681 Eigenvalues --- 0.35832 0.36127 0.36178 0.36384 0.37092 Eigenvalues --- 0.37369 0.37482 0.38654 0.39601 0.40250 Eigenvalues --- 0.41486 0.42268 0.42570 0.43663 0.44420 Eigenvalues --- 0.45043 0.45585 0.46162 0.47545 0.47816 Eigenvalues --- 0.48042 0.49718 0.50940 0.51921 0.52491 Eigenvalues --- 0.53050 0.54150 0.58168 0.59998 0.62680 Eigenvalues --- 0.73234 1.18673 1.27688 Eigenvalue 1 is 8.30D-14 Eigenvector: D106 D35 D101 D32 D63 1 -0.22151 0.22094 0.19351 0.19322 -0.18438 D50 D34 D75 D52 D65 1 -0.18106 0.17932 -0.17781 -0.17603 -0.17485 Eigenvalue 2 is 4.70D-06 Eigenvector: D17 D76 D75 A84 D28 1 -0.31276 -0.29983 -0.25485 -0.18686 0.18460 D74 D18 D19 D69 D21 1 -0.18446 -0.17659 -0.15420 -0.15363 -0.14181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 156 155 154 153 152 RFO step: Lambda=-1.45062129D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.38969 0.26059 0.05352 0.27720 0.01900 Iteration 1 RMS(Cart)= 0.00010157 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 3.27560 0.00000 0.00000 0.00003 0.00003 3.27563 R2 3.24668 0.00000 0.00000 -0.00001 -0.00001 3.24667 R3 2.56004 0.00000 0.00000 0.00001 0.00001 2.56005 R4 2.54118 0.00000 0.00000 -0.00001 -0.00001 2.54117 R5 2.65380 0.00000 0.00000 0.00003 0.00003 2.65382 R6 1.84092 0.00000 0.00000 -0.00003 -0.00003 1.84089 R7 2.55554 0.00000 0.00000 0.00003 0.00003 2.55557 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 -0.00003 -0.00003 2.56895 R12 2.49708 0.00000 0.00000 -0.00001 -0.00001 2.49707 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60714 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04182 R18 2.93580 0.00000 0.00000 -0.00006 -0.00006 2.93575 R19 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06041 R21 2.95527 0.00000 0.00000 0.00004 0.00004 2.95531 R22 2.88414 0.00000 0.00000 0.00002 0.00001 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71268 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64604 R34 2.64529 0.00000 0.00000 0.00001 0.00001 2.64530 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00002 0.00002 2.63380 R44 2.63593 0.00000 0.00000 -0.00001 -0.00001 2.63592 R45 2.61788 0.00000 0.00000 0.00001 0.00001 2.61789 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61720 0.00000 0.00000 0.00001 0.00001 2.61721 R48 2.62747 0.00000 0.00000 -0.00002 -0.00002 2.62744 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 -0.00001 -0.00001 2.04731 A1 1.56328 0.00000 0.00000 -0.00001 -0.00001 1.56326 A2 1.86093 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0.00000 0.00000 0.00003 0.00003 -0.00869 D124 -3.13977 0.00000 0.00000 0.00004 0.00004 -3.13973 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 0.000102 0.000004 NO Predicted change in Energy=-8.337380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992847 7.927317 6.676594 2 9 0 -2.008262 10.811875 2.835776 3 9 0 2.410574 9.471274 -0.001405 4 8 0 1.073045 8.393605 4.469763 5 7 0 1.117628 11.168570 5.085037 6 7 0 2.150591 10.905263 5.917205 7 7 0 2.702050 12.547991 4.464343 8 7 0 -0.511154 7.358238 6.486004 9 7 0 3.789602 4.282732 11.979334 10 6 0 3.071598 11.756999 5.506366 11 6 0 1.466658 12.143240 4.227565 12 6 0 -0.104932 10.395829 5.144849 13 6 0 -0.064612 9.168944 4.192700 14 6 0 -1.365085 8.318951 4.371621 15 6 0 -1.373228 7.103648 3.433129 16 6 0 -1.499088 7.858958 5.799867 17 6 0 -2.209175 7.235706 8.040148 18 6 0 -0.890795 7.007319 7.765127 19 6 0 2.997832 4.745111 11.269043 20 6 0 0.109858 6.429519 8.681395 21 6 0 -0.108367 6.399051 10.064172 22 6 0 0.832789 5.844343 10.916474 23 6 0 2.017599 5.316991 10.390000 24 6 0 2.251520 5.349813 9.010974 25 6 0 1.300923 5.903333 8.167568 26 6 0 0.061726 9.652672 2.750684 27 6 0 1.187214 9.326360 1.996148 28 6 0 1.312048 9.800925 0.700643 29 6 0 0.351262 10.601361 0.105381 30 6 0 -0.777216 10.933103 0.846765 31 6 0 -0.900423 10.457842 2.141069 32 1 0 4.041973 11.813931 5.978914 33 1 0 0.798798 12.522377 3.467521 34 1 0 0.906361 7.948140 5.319915 35 1 0 -2.219920 8.956263 4.135295 36 1 0 -2.757661 7.022065 8.945371 37 1 0 -1.011639 6.826161 10.485622 38 1 0 0.658150 5.826180 11.986025 39 1 0 3.170428 4.941510 8.606112 40 1 0 1.475922 5.925147 7.098448 41 1 0 1.960919 8.706703 2.428981 42 1 0 0.483533 10.955211 -0.909770 43 1 0 -1.560873 11.556237 0.432861 44 1 0 -0.945890 11.045264 4.899933 45 1 0 -0.210939 10.060875 6.177019 46 1 0 -0.493675 6.482275 3.614215 47 1 0 -2.269507 6.501803 3.599629 48 1 0 -1.364677 7.425982 2.389530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903261 0.000000 3 F 8.727911 5.419679 0.000000 4 O 4.649625 4.244102 4.789749 0.000000 5 N 5.471269 3.867505 5.515833 2.842707 0.000000 6 N 5.991643 5.176870 6.095397 3.092672 1.352348 7 N 7.660061 5.277629 5.430843 4.462355 2.190537 8 N 2.553229 5.243388 7.422122 2.765303 4.374274 9 N 9.348993 12.643164 13.128625 8.981794 10.103740 10 C 7.267283 5.816381 5.999753 4.047367 2.083690 11 C 6.607491 3.972993 5.090635 3.778009 1.344270 12 C 4.096321 3.021188 5.802284 2.419147 1.447536 13 C 4.035583 2.884136 4.879392 1.404343 2.488466 14 C 2.848840 2.997861 5.891248 2.441246 3.846187 15 C 3.717749 3.809337 5.631947 2.953447 5.045468 16 C 1.733389 4.214832 7.179121 2.944638 4.279219 17 C 1.718066 6.317820 9.539729 4.986116 5.938663 18 C 2.539670 6.326286 8.791424 4.078956 5.341598 19 C 8.191780 11.531982 12.235379 7.952768 9.112515 20 C 3.986152 7.606757 9.483490 4.745862 6.033904 21 C 4.704414 8.679421 10.821251 6.055691 7.003083 22 C 6.078722 9.901799 11.612240 6.936608 7.901531 23 C 6.760752 10.171904 11.197938 6.738468 7.949438 24 C 6.292555 9.279706 9.911343 5.592501 7.110318 25 C 4.975538 7.966963 8.982965 4.463983 6.103959 26 C 5.264983 2.373993 3.622704 2.358655 2.976925 27 C 6.429371 3.622540 2.346876 2.646099 3.597195 28 C 7.599640 4.074956 1.344731 4.030377 4.596864 29 C 7.843113 3.614792 2.351439 4.943985 5.070110 30 C 6.923198 2.342292 3.608094 4.795689 4.648529 31 C 5.599355 1.354719 4.065244 3.684897 3.639315 32 H 8.067293 6.891210 6.626744 4.773961 3.125268 33 H 6.766778 3.347312 4.892904 4.257518 2.133260 34 H 4.128539 4.781941 5.735769 0.974157 3.235889 35 H 2.848569 2.275269 6.230490 3.357391 4.115282 36 H 2.454006 7.228514 10.618573 6.048678 6.863931 37 H 4.432429 8.683278 11.343981 6.556931 7.249594 38 H 6.777508 10.756113 12.651331 7.953489 8.739330 39 H 7.115058 9.725061 9.756306 5.781467 7.442328 40 H 4.914931 7.361387 7.991026 3.628440 5.628116 41 H 6.571868 4.511278 2.587187 2.247474 3.718408 42 H 8.877290 4.500966 2.596282 5.987380 6.032023 43 H 7.362324 2.555040 4.506445 5.765097 5.382137 44 H 4.131362 2.333206 6.145439 3.360424 2.075470 45 H 3.541280 3.867594 6.737425 2.709821 2.045606 46 H 4.208583 4.652459 5.517380 2.615293 5.169234 47 H 3.467423 4.385024 6.609716 3.938109 5.954648 48 H 4.613154 3.475286 4.914500 3.347559 5.237801 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.470996 6.430034 0.000000 9 N 9.126538 11.223741 7.624428 0.000000 10 C 1.320037 1.359428 5.757161 9.913603 0.000000 11 C 2.203460 1.321394 5.648764 11.281560 2.088145 12 C 2.437917 3.601949 3.345246 9.962306 3.474741 13 C 3.300885 4.375633 2.955893 9.968034 4.273121 14 C 4.630098 5.868131 2.474426 10.036890 5.726428 15 C 5.748061 6.878383 3.182458 10.375452 6.760803 16 C 4.755407 6.435854 1.302889 8.885126 6.014320 17 C 6.081126 8.070123 2.305136 7.760320 7.399237 18 C 5.278145 7.382599 1.379647 6.862145 6.584985 19 C 8.204113 10.357430 6.482196 1.159831 9.076369 20 C 5.642484 7.870114 2.463314 5.387542 6.872755 21 C 6.527341 8.778724 3.726334 4.831233 7.719676 22 C 7.234791 9.490154 4.871049 3.508710 8.321120 23 C 7.159077 9.373860 5.079612 2.595317 8.150737 24 C 6.359609 8.525761 4.247541 3.509347 7.348935 25 C 5.550259 7.734889 2.868453 4.832125 6.669535 26 C 3.994896 4.276775 4.421000 11.309346 4.591438 27 C 4.335402 4.331930 5.188138 11.483667 4.666962 28 C 5.397707 4.862501 6.539205 12.798344 5.478797 29 C 6.091571 5.321289 7.209297 13.883012 6.156815 30 C 5.855099 5.272573 6.682176 13.748358 6.099513 31 C 4.875251 4.769082 5.351406 12.526763 5.365630 32 H 2.099241 2.151317 6.390720 9.632637 1.080820 33 H 3.231617 2.148646 6.123360 12.218331 3.147747 34 H 3.263349 5.011500 1.927977 8.129954 4.385251 35 H 5.106385 6.102014 3.316534 10.930928 6.141997 36 H 6.952694 8.967938 3.347879 7.718519 8.259941 37 H 6.892692 9.098715 4.065776 5.634902 8.110424 38 H 8.053262 10.292519 5.827923 3.491170 9.109628 39 H 6.620925 8.673649 4.887686 3.492276 7.487930 40 H 5.162564 7.232148 2.525333 5.645679 6.252312 41 H 4.127632 4.409928 4.938516 10.682923 4.473054 42 H 7.027742 6.028254 8.284026 14.885599 6.964749 43 H 6.654078 5.950541 7.440810 14.657848 6.873176 44 H 3.262305 3.969307 4.037175 10.875415 4.124869 45 H 2.521372 4.195773 2.736759 9.113623 3.755218 46 H 5.644354 6.908566 3.002465 9.651926 6.641847 47 H 6.655740 7.875309 3.486610 10.576225 7.731761 48 H 6.075112 6.861348 4.184996 11.331856 6.939230 11 12 13 14 15 11 C 0.000000 12 C 2.522846 0.000000 13 C 3.345510 1.553531 0.000000 14 C 4.760746 2.549370 1.563883 0.000000 15 C 5.838969 3.921353 2.560248 1.535511 0.000000 16 C 5.442688 2.967900 2.521263 1.506465 2.487525 17 C 7.220210 4.774617 4.810345 3.917142 4.684109 18 C 6.667055 4.354933 4.256458 3.668953 4.359843 19 C 10.327595 8.891766 8.889516 8.909647 9.277414 20 C 7.370490 5.318356 5.261490 4.931487 5.495297 21 C 8.339209 6.338295 6.492181 6.137630 6.787272 22 C 9.209745 7.409925 7.554299 7.334128 7.902709 23 C 9.212862 7.603377 7.588127 7.528294 7.942790 24 C 8.345518 6.779533 6.570083 6.589325 6.879469 25 C 7.381567 5.594263 5.322450 5.229916 5.568371 26 C 3.218375 2.512386 1.526226 2.538117 3.003722 27 C 3.604458 3.567593 2.533119 3.629321 3.682557 28 C 4.236687 4.702416 3.806450 4.779055 4.685348 29 C 4.540253 5.064247 4.350971 5.133814 5.126574 30 C 4.234289 4.383395 3.849070 4.427639 4.659317 31 C 3.577304 3.107949 2.563012 3.125080 3.625407 32 H 3.131760 4.461334 5.201015 6.635853 7.615260 33 H 1.080485 2.855234 3.537919 4.813374 5.837936 34 H 4.371044 2.654156 1.924517 2.489222 3.077280 35 H 4.874032 2.750404 2.166537 1.092135 2.154554 36 H 8.144262 5.732645 5.869368 4.953824 5.684024 37 H 8.577678 6.487565 6.781324 6.303519 7.067206 38 H 10.037561 8.262304 8.510720 8.263566 8.883155 39 H 8.598804 7.242784 6.914831 7.064623 7.216606 40 H 6.848849 5.128610 4.619397 4.608384 4.789685 41 H 3.910113 3.807469 2.725279 3.871240 3.833357 42 H 5.363781 6.108814 5.433821 6.185494 6.094495 43 H 4.889815 5.066473 4.698336 5.102174 5.372371 44 H 2.734596 1.090395 2.190299 2.808491 4.227348 45 H 3.309221 1.090324 2.180476 2.761488 4.198219 46 H 6.022095 4.220174 2.781534 2.169424 1.092021 47 H 6.795516 4.715562 3.510973 2.171630 1.092362 48 H 5.800633 4.242491 2.824802 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431363 0.000000 18 C 2.226558 1.365987 0.000000 19 C 7.735000 6.613754 5.702318 0.000000 20 C 3.596555 2.537528 1.474688 4.227712 0.000000 21 C 4.716963 3.034808 2.503556 3.719637 1.400222 22 C 5.972938 4.411653 3.775479 2.453574 2.420875 23 C 6.316487 5.202777 4.266840 1.435486 2.792226 24 C 5.538419 4.939321 3.764785 2.453879 2.420972 25 C 4.155784 3.756626 2.486839 3.720232 1.399830 26 C 3.866661 6.243169 5.748899 10.259987 6.750139 27 C 4.882394 7.241287 6.555700 10.500132 7.365115 28 C 6.138062 8.535087 7.909722 11.836140 8.746660 29 C 6.585722 8.991329 8.551699 12.881279 9.539946 30 C 5.874068 8.213770 7.955402 12.695121 9.080231 31 C 4.527626 6.847929 6.598199 11.452144 7.747511 32 H 6.810083 8.017835 7.115215 8.890663 7.194221 33 H 5.698033 7.609579 7.193052 11.233225 8.048728 34 H 2.454484 4.196879 3.177102 7.072890 3.773616 35 H 2.120017 4.267119 4.329045 9.790255 5.699063 36 H 3.489784 1.079772 2.208706 6.611330 2.939976 37 H 4.822922 2.753572 2.729196 4.584798 2.161091 38 H 6.859622 5.077229 4.648687 2.675235 3.403706 39 H 6.179879 5.875694 4.633396 2.675736 3.403958 40 H 3.778442 4.022972 2.686430 4.593752 2.150871 41 H 4.904405 7.144138 6.284476 9.742489 6.906857 42 H 7.650934 10.059146 9.629562 13.900019 10.611878 43 H 6.517548 8.772577 8.654698 13.586614 9.854588 44 H 3.356852 5.096035 4.951503 9.788281 6.059634 45 H 2.578761 3.930112 3.508347 8.030085 4.422845 46 H 2.771857 4.806193 4.202791 8.590970 5.103269 47 H 2.697492 4.501163 4.416760 9.468408 5.611680 48 H 3.440339 5.716544 5.412660 10.250088 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407644 1.399660 0.000000 24 C 2.789120 2.426579 1.399110 0.000000 25 C 2.414319 2.789105 2.407618 1.386129 0.000000 26 C 8.006379 9.043121 8.999041 7.905760 6.703417 27 C 8.679901 9.582394 9.339236 8.133478 7.058079 28 C 10.063102 10.965739 10.699866 9.473997 8.422964 29 C 10.818881 11.821202 11.682236 10.511866 9.379349 30 C 10.293959 11.396781 11.420378 10.344113 9.122028 31 C 8.937377 10.064598 10.148304 9.122626 7.868174 32 H 7.952080 8.385364 8.109624 7.360973 6.873043 33 H 9.046207 10.004208 10.065971 9.180737 8.133530 34 H 5.092870 5.979368 5.819240 4.710061 3.527895 35 H 6.793348 8.061480 8.385833 7.534753 6.162462 36 H 2.942554 4.261879 5.272319 5.281347 4.281196 37 H 1.084409 2.133428 3.385708 3.873293 3.401900 38 H 2.146915 1.083867 2.157468 3.408325 3.872947 39 H 3.873094 3.408435 2.156909 1.083982 2.147668 40 H 3.395597 3.872657 3.390809 2.142503 1.083568 41 H 8.240348 9.027918 8.652814 7.394308 6.420737 42 H 11.896905 12.888095 12.721151 11.531150 10.420540 43 H 11.021275 12.176267 12.283252 11.253358 9.998545 44 H 6.997008 8.149359 8.469724 7.717659 6.493463 45 H 5.341295 6.428914 6.724584 6.024044 4.851099 46 H 6.461992 7.449124 7.319539 6.159836 4.928365 47 H 6.816994 7.974504 8.117401 7.144888 5.828568 48 H 7.844300 8.946463 8.938409 7.825016 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405816 1.385327 0.000000 29 C 2.825149 2.428877 1.384970 0.000000 30 C 2.442996 2.785981 2.380799 1.390384 0.000000 31 C 1.394869 2.378967 2.720550 2.394021 1.384296 32 H 5.561913 5.495460 6.274140 7.042022 7.095026 33 H 3.048333 3.539820 3.914759 3.898022 3.446443 34 H 3.196841 3.609127 4.993503 5.876996 5.635025 35 H 2.758269 4.039986 4.998509 5.055446 4.099234 36 H 7.296793 8.316461 9.605214 10.031061 9.209006 37 H 8.304851 9.119053 10.487829 11.129197 10.479956 38 H 10.014454 10.598528 11.982739 12.808053 12.337910 39 H 8.132966 8.176288 9.463823 10.594529 10.568375 40 H 5.898936 6.138816 7.482007 8.487333 8.321045 41 H 2.145992 1.081637 2.146046 3.402917 3.867512 42 H 3.908125 3.404802 2.147612 1.083160 2.162266 43 H 3.410086 3.868876 3.377351 2.162242 1.083389 44 H 2.752068 3.992084 4.927545 4.986721 4.058226 45 H 3.461322 4.469231 5.690146 6.121518 5.430751 46 H 3.332503 3.678634 4.771056 5.476559 5.248718 47 H 4.010403 4.743226 5.667086 5.990373 5.426012 48 H 2.668934 3.205984 3.956962 4.271395 3.876226 31 32 33 34 35 31 C 0.000000 32 H 6.402758 0.000000 33 H 2.984817 4.162593 0.000000 34 H 4.434877 5.021024 4.936251 0.000000 35 H 2.823606 7.125763 4.719719 3.491886 0.000000 36 H 7.845535 8.831583 8.538657 5.237041 5.212208 37 H 9.101266 8.409949 9.218367 5.623352 6.806168 38 H 10.991114 9.131746 10.836223 7.000095 8.928306 39 H 9.423297 7.408909 9.460406 4.996490 8.072317 40 H 7.125163 6.520410 7.560791 2.753194 5.623805 41 H 3.366995 5.156324 4.121706 3.169386 4.522521 42 H 3.386787 7.800888 4.660051 6.930385 6.062766 43 H 2.135566 7.887776 3.963665 6.556593 4.571896 44 H 2.821075 5.160797 2.697702 3.633098 2.563543 45 H 4.113620 4.604314 3.797359 2.539023 3.069986 46 H 4.259194 7.388536 6.178578 2.649202 3.061382 47 H 4.433060 8.585713 6.758642 3.890682 2.512721 48 H 3.077245 7.833877 5.640561 3.743984 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336524 0.000000 38 H 4.726889 2.457512 0.000000 39 H 6.291745 4.957232 4.303253 0.000000 40 H 4.747376 4.297992 4.956506 2.472235 0.000000 41 H 8.219874 8.791018 10.066364 7.334613 5.456757 42 H 11.094989 12.212270 13.879444 11.573073 9.508834 43 H 9.718737 11.123546 13.085611 11.530042 9.239121 44 H 5.986168 7.000363 8.945640 8.242309 6.075709 45 H 4.835693 5.446884 7.241029 6.598639 4.560567 46 H 5.817064 6.899477 8.476105 6.381117 4.040988 47 H 5.393137 7.007449 8.908382 7.555944 5.157762 48 H 6.714358 8.125954 9.936997 8.086141 5.700475 41 42 43 44 45 41 H 0.000000 42 H 4.287857 0.000000 43 H 4.950491 2.518628 0.000000 44 H 4.474820 5.983645 4.538065 0.000000 45 H 4.538561 7.176678 6.087182 1.772040 0.000000 46 H 3.518222 6.436500 6.083175 4.762189 4.410701 47 H 4.912076 6.909902 6.006486 4.907727 4.852591 48 H 3.563900 5.172689 4.574500 4.424558 4.755928 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774565 1.771204 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319503 0.0729763 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 3126.4818142436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4393591154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000073 0.000005 -0.000007 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3658 3563. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3658 3563. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680110 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 0.000007429 0.000000779 -0.000003417 2 9 0.000004480 0.000001493 -0.000000048 3 9 0.000000206 0.000000629 -0.000002066 4 8 -0.000009712 0.000004159 -0.000020967 5 7 0.000012320 0.000005244 0.000010701 6 7 -0.000009650 -0.000001968 -0.000004219 7 7 0.000007537 0.000011496 -0.000014997 8 7 -0.000006656 -0.000006412 0.000002719 9 7 -0.000002886 -0.000001530 0.000000139 10 6 -0.000004949 -0.000010557 0.000004243 11 6 -0.000000519 -0.000007028 0.000004628 12 6 0.000000065 0.000011292 0.000002141 13 6 -0.000001357 -0.000010734 -0.000003281 14 6 0.000004559 0.000005110 0.000000012 15 6 0.000001187 0.000000856 -0.000002199 16 6 -0.000004180 0.000005895 0.000002110 17 6 0.000000651 -0.000002676 0.000002524 18 6 0.000004032 0.000008259 -0.000002401 19 6 0.000000333 -0.000004015 -0.000008979 20 6 0.000002950 -0.000002051 0.000002658 21 6 0.000000196 -0.000005553 -0.000000378 22 6 0.000000354 -0.000001177 -0.000003444 23 6 0.000003268 -0.000002281 0.000006655 24 6 -0.000000460 0.000000932 -0.000001403 25 6 -0.000003531 0.000001091 0.000000899 26 6 0.000005360 -0.000007018 -0.000001322 27 6 -0.000005756 -0.000001227 0.000003438 28 6 -0.000005961 -0.000000221 0.000005366 29 6 0.000010428 -0.000003136 -0.000002288 30 6 -0.000004337 0.000002837 0.000004001 31 6 -0.000005888 0.000005115 0.000008227 32 1 0.000001808 -0.000000312 -0.000001480 33 1 0.000003863 0.000000052 0.000002476 34 1 0.000002476 -0.000010655 0.000010881 35 1 0.000000931 0.000003224 0.000000216 36 1 0.000000048 0.000001002 0.000001155 37 1 0.000000508 0.000002022 -0.000000504 38 1 0.000001338 -0.000000164 -0.000000844 39 1 -0.000001772 -0.000002918 -0.000002041 40 1 -0.000001645 -0.000001881 -0.000001436 41 1 -0.000001822 0.000000812 -0.000001109 42 1 -0.000001564 0.000000988 -0.000000630 43 1 -0.000002029 0.000002210 -0.000000085 44 1 0.000003130 -0.000001984 -0.000000445 45 1 0.000000535 0.000002969 0.000002123 46 1 -0.000002026 0.000002441 0.000001512 47 1 -0.000001814 0.000001854 0.000001192 48 1 -0.000001478 0.000002737 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020967 RMS 0.000004846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015125 RMS 0.000003249 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 DE= 6.99D-09 DEPred=-8.34D-11 R=-8.39D+01 Trust test=-8.39D+01 RLast= 5.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00001 0.00041 0.00117 0.00206 Eigenvalues --- 0.00277 0.00358 0.00472 0.00681 0.00761 Eigenvalues --- 0.00879 0.01194 0.01279 0.01552 0.01723 Eigenvalues --- 0.01789 0.01817 0.01923 0.01968 0.02086 Eigenvalues --- 0.02099 0.02118 0.02176 0.02192 0.02205 Eigenvalues --- 0.02272 0.02290 0.02374 0.02504 0.02571 Eigenvalues --- 0.02672 0.02729 0.03090 0.03419 0.03596 Eigenvalues --- 0.04205 0.04325 0.04786 0.05141 0.05391 Eigenvalues --- 0.05430 0.05526 0.05832 0.06045 0.06662 Eigenvalues --- 0.07281 0.07824 0.08361 0.08834 0.10008 Eigenvalues --- 0.10938 0.11390 0.11919 0.12532 0.13772 Eigenvalues --- 0.14152 0.14719 0.14876 0.14984 0.15335 Eigenvalues --- 0.15479 0.15559 0.15837 0.15939 0.16049 Eigenvalues --- 0.16245 0.16472 0.17848 0.18571 0.19309 Eigenvalues --- 0.19678 0.20153 0.20993 0.21598 0.21660 Eigenvalues --- 0.22332 0.22705 0.23352 0.23438 0.23831 Eigenvalues --- 0.24434 0.24536 0.25019 0.25387 0.26026 Eigenvalues --- 0.27084 0.27730 0.28455 0.29548 0.30108 Eigenvalues --- 0.30433 0.31027 0.32805 0.33067 0.33660 Eigenvalues --- 0.34018 0.34422 0.34531 0.34955 0.35024 Eigenvalues --- 0.35329 0.35426 0.35490 0.35541 0.35614 Eigenvalues --- 0.35681 0.35875 0.36160 0.36238 0.36493 Eigenvalues --- 0.36760 0.37243 0.38088 0.38670 0.39787 Eigenvalues --- 0.40794 0.41983 0.42463 0.42922 0.44064 Eigenvalues --- 0.44821 0.45328 0.45987 0.47283 0.47689 Eigenvalues --- 0.48044 0.48948 0.49649 0.50910 0.52060 Eigenvalues --- 0.52202 0.52525 0.54391 0.58936 0.60585 Eigenvalues --- 0.62100 0.75728 1.26169 Eigenvalue 1 is 7.37D-12 Eigenvector: D106 D63 D50 D52 D65 1 -0.21548 -0.20897 -0.19676 -0.19149 -0.18047 D3 D101 D35 D69 D102 1 0.17908 0.17700 0.17075 -0.16906 0.16854 Eigenvalue 2 is 9.78D-06 Eigenvector: D17 D11 D76 D74 D10 1 0.25550 0.21267 0.18244 0.18126 0.16658 D68 D8 D66 D69 D70 1 -0.16370 -0.16316 -0.15351 0.15104 0.15016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 157 156 155 154 153 RFO step: Lambda=-5.18566631D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00674 0.50716 0.25041 0.08158 0.15412 Iteration 1 RMS(Cart)= 0.00009272 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 3.27563 -0.00001 -0.00003 0.00000 -0.00003 3.27560 R2 3.24667 0.00000 0.00001 -0.00001 0.00000 3.24668 R3 2.56005 0.00000 -0.00001 0.00000 -0.00001 2.56004 R4 2.54117 0.00000 0.00001 0.00000 0.00000 2.54118 R5 2.65382 0.00000 -0.00003 0.00000 -0.00002 2.65380 R6 1.84089 0.00001 0.00003 0.00000 0.00003 1.84092 R7 2.55557 -0.00001 -0.00003 0.00000 -0.00003 2.55554 R8 2.54030 0.00000 0.00000 0.00001 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 -0.00001 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49450 R11 2.56895 0.00001 0.00003 0.00000 0.00003 2.56897 R12 2.49707 0.00000 0.00001 -0.00001 0.00000 2.49707 R13 2.46210 0.00000 0.00001 0.00000 0.00001 2.46211 R14 2.60716 0.00000 -0.00001 0.00002 0.00001 2.60716 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 -0.00001 -0.00001 2.04245 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93575 0.00002 0.00006 0.00000 0.00006 2.93581 R19 2.06055 0.00000 -0.00001 0.00000 -0.00001 2.06054 R20 2.06041 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95531 -0.00001 -0.00004 0.00001 -0.00004 2.95527 R22 2.88415 -0.00001 -0.00001 0.00000 -0.00002 2.88413 R23 2.90170 0.00000 0.00000 -0.00001 0.00000 2.90170 R24 2.84681 0.00000 0.00000 -0.00002 -0.00002 2.84679 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71268 0.00000 -0.00001 0.00000 -0.00002 2.71266 R33 2.64604 0.00000 0.00000 -0.00001 -0.00001 2.64603 R34 2.64530 0.00000 -0.00001 0.00000 -0.00001 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 -0.00001 -0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63380 -0.00001 -0.00002 0.00000 -0.00002 2.63378 R44 2.63592 0.00000 0.00001 -0.00001 0.00000 2.63592 R45 2.61789 0.00000 -0.00001 0.00000 -0.00001 2.61788 R46 2.04400 0.00000 -0.00001 0.00000 0.00000 2.04399 R47 2.61721 0.00000 -0.00001 0.00001 0.00000 2.61721 R48 2.62744 0.00001 0.00002 0.00000 0.00002 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00001 0.00000 0.00000 2.04731 A1 1.56326 0.00000 0.00001 0.00001 0.00002 1.56328 A2 1.86088 0.00001 0.00005 0.00000 0.00005 1.86092 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11268 0.00000 0.00000 0.00000 -0.00001 2.11267 A5 2.25584 0.00000 -0.00001 0.00000 -0.00001 2.25583 A6 1.78829 0.00000 0.00000 -0.00001 -0.00001 1.78828 A7 1.78572 -0.00001 -0.00003 0.00000 -0.00003 1.78569 A8 1.95773 0.00000 0.00001 0.00000 0.00001 1.95774 A9 2.00902 0.00001 0.00001 0.00001 0.00002 2.00904 A10 2.12272 0.00000 0.00001 -0.00001 0.00001 2.12273 A11 2.15142 0.00000 -0.00002 0.00000 -0.00003 2.15139 A12 1.92894 0.00001 0.00001 0.00000 0.00001 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95448 0.00001 0.00002 0.00000 0.00002 1.95451 A16 1.90090 0.00000 0.00000 -0.00001 -0.00001 1.90090 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93127 -0.00001 -0.00005 0.00000 -0.00005 1.93122 A19 1.91784 0.00000 0.00003 0.00000 0.00003 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91359 0.00001 0.00007 0.00001 0.00008 1.91367 A22 1.92944 0.00000 0.00000 -0.00001 -0.00001 1.92943 A23 1.86955 0.00000 -0.00003 0.00001 -0.00002 1.86953 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90808 0.00000 -0.00003 0.00002 -0.00001 1.90806 A26 1.92751 0.00000 -0.00001 -0.00002 -0.00003 1.92748 A27 1.94406 -0.00001 -0.00003 0.00000 -0.00003 1.94403 A28 1.92666 0.00000 0.00000 -0.00001 -0.00001 1.92665 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90228 0.00000 0.00001 0.00000 0.00002 1.90230 A32 1.88990 0.00000 0.00002 0.00000 0.00002 1.88991 A33 1.92275 0.00000 -0.00003 0.00001 -0.00002 1.92273 A34 1.92544 0.00000 0.00001 -0.00001 0.00000 1.92544 A35 1.92874 0.00000 0.00000 -0.00001 -0.00002 1.92872 A36 1.89872 0.00000 0.00000 0.00000 0.00001 1.89873 A37 1.89658 0.00000 0.00001 0.00000 0.00001 1.89659 A38 1.89087 0.00000 0.00001 0.00000 0.00001 1.89089 A39 1.98475 0.00000 -0.00001 0.00000 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0.00001 2.09297 A59 2.09836 0.00000 -0.00001 0.00000 -0.00001 2.09835 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08799 A61 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A62 2.09962 0.00000 -0.00001 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.09919 -0.00001 -0.00001 0.00000 -0.00001 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04380 0.00001 0.00001 0.00000 0.00002 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00001 2.06902 A73 2.07602 0.00000 -0.00001 0.00000 0.00000 2.07601 A74 2.13815 0.00000 0.00000 -0.00001 0.00000 2.13815 A75 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 A76 2.10239 0.00000 0.00001 -0.00001 0.00000 2.10239 A77 2.11871 0.00000 -0.00001 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00001 0.00000 0.00001 2.08324 A81 2.08381 0.00000 0.00001 0.00000 0.00001 2.08382 A82 2.05164 0.00000 0.00001 0.00000 0.00001 2.05165 A83 2.14768 0.00000 -0.00001 0.00000 -0.00001 2.14767 A84 3.14150 -0.00001 -0.00009 -0.00001 -0.00010 3.14140 A85 3.14200 0.00000 0.00000 -0.00004 -0.00004 3.14196 D1 0.00019 0.00000 0.00003 0.00003 0.00006 0.00026 D2 3.12770 0.00000 -0.00001 0.00000 -0.00001 3.12769 D3 0.00808 0.00000 0.00001 -0.00003 -0.00002 0.00806 D4 -3.11298 0.00000 -0.00001 0.00000 -0.00001 -3.11299 D5 1.26194 0.00000 0.00008 -0.00004 0.00004 1.26198 D6 -0.85164 0.00000 0.00003 -0.00004 -0.00001 -0.85164 D7 -2.95257 0.00000 0.00006 -0.00001 0.00005 -2.95252 D8 0.00514 0.00000 0.00001 0.00000 0.00001 0.00515 D9 3.08662 0.00000 -0.00010 0.00001 -0.00009 3.08653 D10 -0.00619 0.00000 -0.00001 -0.00001 -0.00002 -0.00621 D11 -3.14045 0.00000 0.00000 0.00000 0.00001 -3.14044 D12 -3.08127 0.00000 0.00012 -0.00003 0.00009 -3.08118 D13 0.06766 0.00000 0.00013 -0.00001 0.00012 0.06778 D14 -1.58400 0.00000 -0.00005 -0.00002 -0.00007 -1.58407 D15 2.55747 0.00000 0.00000 -0.00002 -0.00002 2.55745 D16 0.51365 0.00000 0.00000 -0.00001 -0.00001 0.51364 D17 1.48445 0.00000 -0.00019 0.00000 -0.00019 1.48425 D18 -0.65728 0.00000 -0.00014 0.00000 -0.00014 -0.65742 D19 -2.70109 0.00000 -0.00014 0.00000 -0.00014 -2.70123 D20 -0.00261 0.00000 -0.00001 0.00002 0.00000 -0.00261 D21 3.13204 0.00000 -0.00004 -0.00002 -0.00005 3.13198 D22 -0.00092 0.00000 0.00001 -0.00003 -0.00002 -0.00094 D23 -3.13545 0.00000 0.00003 0.00001 0.00004 -3.13540 D24 0.00422 0.00000 0.00000 0.00002 0.00002 0.00424 D25 3.13813 0.00000 -0.00001 0.00000 -0.00001 3.13812 D26 -0.00843 0.00000 -0.00006 -0.00003 -0.00009 -0.00851 D27 -3.13588 0.00000 -0.00002 0.00000 -0.00002 -3.13589 D28 0.01506 0.00000 0.00007 0.00000 0.00007 0.01513 D29 -3.13639 0.00000 0.00003 0.00000 0.00003 -3.13636 D30 0.95122 0.00000 -0.00003 0.00001 -0.00002 0.95120 D31 3.07344 0.00000 0.00001 0.00001 0.00002 3.07345 D32 -1.09344 0.00000 -0.00002 -0.00001 -0.00003 -1.09347 D33 3.07561 0.00000 -0.00005 0.00000 -0.00005 3.07556 D34 -1.08536 0.00000 -0.00001 0.00000 -0.00001 -1.08537 D35 1.03095 0.00000 -0.00004 -0.00002 -0.00006 1.03089 D36 -1.11238 0.00000 -0.00006 0.00000 -0.00006 -1.11244 D37 1.00983 0.00000 -0.00002 0.00000 -0.00002 1.00981 D38 3.12615 0.00000 -0.00005 -0.00002 -0.00007 3.12608 D39 -1.04171 0.00001 0.00001 0.00005 0.00006 -1.04164 D40 1.09009 0.00000 0.00000 0.00005 0.00004 1.09013 D41 -3.13001 0.00001 0.00001 0.00005 0.00006 -3.12995 D42 3.12879 -0.00001 -0.00007 0.00005 -0.00003 3.12876 D43 -1.02260 -0.00001 -0.00009 0.00004 -0.00005 -1.02265 D44 1.04048 0.00000 -0.00007 0.00004 -0.00003 1.04045 D45 1.02421 0.00000 -0.00003 0.00004 0.00001 1.02422 D46 -3.12718 0.00000 -0.00005 0.00003 -0.00002 -3.12719 D47 -1.06410 0.00000 -0.00003 0.00003 0.00000 -1.06409 D48 -0.02905 0.00000 -0.00002 0.00004 0.00002 -0.02903 D49 -3.13864 0.00000 0.00003 -0.00001 0.00002 -3.13862 D50 2.04320 0.00000 0.00003 0.00006 0.00009 2.04329 D51 -1.06639 0.00000 0.00008 0.00001 0.00009 -1.06630 D52 -2.13122 0.00000 0.00001 0.00006 0.00007 -2.13115 D53 1.04238 0.00000 0.00006 0.00001 0.00007 1.04244 D54 1.00680 0.00000 -0.00003 0.00000 -0.00003 1.00677 D55 3.10336 0.00000 -0.00004 0.00000 -0.00003 3.10332 D56 -1.08919 0.00000 -0.00002 -0.00001 -0.00003 -1.08922 D57 -1.13179 0.00000 -0.00001 0.00000 0.00000 -1.13180 D58 0.96476 0.00000 -0.00001 0.00001 -0.00001 0.96476 D59 3.05539 0.00000 0.00000 0.00000 0.00000 3.05540 D60 3.08477 0.00000 -0.00004 0.00000 -0.00004 3.08473 D61 -1.10186 0.00000 -0.00004 0.00000 -0.00004 -1.10190 D62 0.98877 0.00000 -0.00003 0.00000 -0.00003 0.98874 D63 2.36954 0.00000 0.00006 0.00003 0.00008 2.36963 D64 -0.78748 0.00000 0.00002 -0.00001 0.00001 -0.78748 D65 -1.76475 0.00000 0.00002 0.00002 0.00004 -1.76471 D66 1.36141 0.00000 -0.00002 -0.00001 -0.00003 1.36137 D67 0.30953 0.00000 0.00005 0.00003 0.00007 0.30960 D68 -2.84750 0.00000 0.00001 -0.00001 0.00000 -2.84750 D69 -0.01461 0.00000 -0.00005 0.00002 -0.00003 -0.01464 D70 3.13769 0.00000 -0.00001 0.00003 0.00002 3.13770 D71 3.10438 0.00000 -0.00003 -0.00001 -0.00004 3.10434 D72 -0.02651 0.00000 0.00001 -0.00001 0.00000 -0.02650 D73 2.83210 0.00000 -0.00006 -0.00001 -0.00007 2.83203 D74 -0.30734 0.00000 -0.00005 -0.00003 -0.00008 -0.30742 D75 -0.32069 0.00000 -0.00010 -0.00001 -0.00011 -0.32080 D76 2.82306 0.00000 -0.00009 -0.00003 -0.00012 2.82294 D77 3.13242 0.00000 0.00004 -0.00003 0.00001 3.13243 D78 -0.02774 0.00000 -0.00002 -0.00002 -0.00005 -0.02779 D79 -0.01131 0.00000 0.00003 -0.00001 0.00002 -0.01130 D80 3.11171 0.00000 -0.00003 0.00000 -0.00004 3.11167 D81 -3.13607 0.00000 -0.00003 0.00003 0.00000 -3.13607 D82 -0.00088 0.00000 -0.00005 0.00002 -0.00003 -0.00091 D83 0.00763 0.00000 -0.00002 0.00001 -0.00001 0.00763 D84 -3.14036 0.00000 -0.00004 0.00000 -0.00004 -3.14040 D85 0.00730 0.00000 -0.00002 0.00001 -0.00001 0.00728 D86 3.13922 0.00000 -0.00004 0.00001 -0.00003 3.13919 D87 -3.11597 0.00000 0.00004 0.00000 0.00004 -3.11594 D88 0.01595 0.00000 0.00002 0.00000 0.00002 0.01597 D89 3.13805 0.00000 0.00003 -0.00001 0.00002 3.13808 D90 0.00048 0.00000 0.00001 0.00000 0.00000 0.00048 D91 0.00611 0.00000 0.00005 -0.00001 0.00004 0.00615 D92 -3.13146 0.00000 0.00002 0.00000 0.00002 -3.13144 D93 3.14152 0.00000 -0.00002 0.00001 -0.00001 3.14150 D94 0.00300 0.00000 0.00001 0.00001 0.00001 0.00302 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14058 0.00000 0.00003 0.00000 0.00003 3.14061 D97 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 D98 -3.13518 0.00000 0.00002 0.00001 0.00003 -3.13516 D99 3.13849 0.00000 -0.00003 0.00000 -0.00003 3.13845 D100 0.00332 0.00000 -0.00001 0.00001 0.00000 0.00332 D101 -3.10960 0.00000 0.00006 -0.00005 0.00001 -3.10959 D102 0.02703 0.00000 0.00002 -0.00005 -0.00003 0.02701 D103 0.00170 0.00000 0.00001 0.00000 0.00001 0.00171 D104 3.13834 0.00000 -0.00003 0.00001 -0.00003 3.13832 D105 -0.02226 0.00000 -0.00004 0.00004 -0.00001 -0.02227 D106 3.10859 0.00000 -0.00003 0.00005 0.00002 3.10861 D107 -3.13281 0.00000 0.00001 -0.00002 -0.00001 -3.13282 D108 -0.00195 0.00000 0.00002 0.00000 0.00002 -0.00194 D109 3.13928 0.00000 -0.00004 0.00001 -0.00003 3.13926 D110 -0.00035 0.00000 -0.00002 0.00000 -0.00002 -0.00037 D111 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D112 -3.13695 0.00000 0.00002 -0.00001 0.00001 -3.13694 D113 -3.14049 0.00000 0.00003 -0.00002 0.00001 -3.14048 D114 0.00049 0.00000 0.00004 -0.00001 0.00003 0.00052 D115 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00086 D116 3.14012 0.00000 0.00002 0.00001 0.00003 3.14015 D117 0.00065 0.00000 0.00002 0.00000 0.00002 0.00067 D118 3.14114 0.00000 0.00002 0.00000 0.00003 3.14117 D119 -3.14032 0.00000 0.00000 -0.00001 0.00000 -3.14033 D120 0.00016 0.00000 0.00001 0.00000 0.00001 0.00017 D121 3.13182 0.00000 -0.00002 0.00001 -0.00001 3.13181 D122 0.00078 0.00000 -0.00003 0.00000 -0.00003 0.00075 D123 -0.00869 0.00000 -0.00003 0.00001 -0.00002 -0.00871 D124 -3.13973 0.00000 -0.00004 0.00000 -0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-7.001725D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992851 7.927200 6.676544 2 9 0 -2.008198 10.812017 2.835880 3 9 0 2.410492 9.471131 -0.001403 4 8 0 1.073014 8.393570 4.469727 5 7 0 1.117598 11.168637 5.085098 6 7 0 2.150491 10.905400 5.917349 7 7 0 2.702096 12.547932 4.464282 8 7 0 -0.511156 7.358220 6.485970 9 7 0 3.789551 4.282809 11.979438 10 6 0 3.071546 11.757046 5.506437 11 6 0 1.466710 12.143169 4.227501 12 6 0 -0.104949 10.395878 5.144876 13 6 0 -0.064613 9.168954 4.192730 14 6 0 -1.365083 8.318986 4.371616 15 6 0 -1.373180 7.103706 3.433096 16 6 0 -1.499092 7.858964 5.799843 17 6 0 -2.209176 7.235605 8.040106 18 6 0 -0.890783 7.007288 7.765098 19 6 0 2.997843 4.745129 11.269039 20 6 0 0.109879 6.429505 8.681367 21 6 0 -0.108317 6.399104 10.064144 22 6 0 0.832847 5.844419 10.916451 23 6 0 2.017629 5.317005 10.389986 24 6 0 2.251512 5.349752 9.010951 25 6 0 1.300913 5.903260 8.167540 26 6 0 0.061711 9.652677 2.750720 27 6 0 1.187150 9.326280 1.996168 28 6 0 1.311994 9.800841 0.700665 29 6 0 0.351248 10.601331 0.105419 30 6 0 -0.777206 10.933149 0.846827 31 6 0 -0.900405 10.457916 2.141143 32 1 0 4.041882 11.814047 5.979051 33 1 0 0.798901 12.522229 3.467380 34 1 0 0.906369 7.948034 5.319868 35 1 0 -2.219908 8.956309 4.135284 36 1 0 -2.757674 7.021916 8.945311 37 1 0 -1.011555 6.826294 10.485586 38 1 0 0.658242 5.826336 11.986008 39 1 0 3.170382 4.941377 8.606083 40 1 0 1.475872 5.924992 7.098408 41 1 0 1.960829 8.706587 2.428990 42 1 0 0.483512 10.955155 -0.909745 43 1 0 -1.560844 11.556309 0.432921 44 1 0 -0.945897 11.045289 4.899877 45 1 0 -0.211017 10.060977 6.177060 46 1 0 -0.493606 6.482367 3.614188 47 1 0 -2.269442 6.501829 3.599573 48 1 0 -1.364622 7.426080 2.389510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903306 0.000000 3 F 8.727818 5.419683 0.000000 4 O 4.649602 4.244080 4.789675 0.000000 5 N 5.471325 3.867398 5.515940 2.842827 0.000000 6 N 5.991662 5.176762 6.095600 3.092872 1.352332 7 N 7.660136 5.277496 5.430844 4.462360 2.190548 8 N 2.553206 5.243378 7.422024 2.765282 4.374306 9 N 9.348970 12.643145 13.128634 8.981853 10.103756 10 C 7.267309 5.816250 5.999892 4.047452 2.083667 11 C 6.607562 3.972853 5.090593 3.777983 1.344271 12 C 4.096383 3.021091 5.802309 2.419228 1.447533 13 C 4.035574 2.884133 4.879365 1.404330 2.488509 14 C 2.848827 2.997880 5.891155 2.441210 3.846202 15 C 3.717718 3.809395 5.631755 2.953341 5.045469 16 C 1.733371 4.214830 7.179024 2.944612 4.279236 17 C 1.718066 6.317839 9.539642 4.986107 5.938706 18 C 2.539660 6.326276 8.791329 4.078939 5.341611 19 C 8.191764 11.531945 12.235315 7.952781 9.112513 20 C 3.986143 7.606733 9.483396 4.745850 6.033905 21 C 4.704407 8.679352 10.821136 6.055653 7.003014 22 C 6.078713 9.901727 11.612129 6.936577 7.901459 23 C 6.760745 10.171871 11.197860 6.738473 7.949433 24 C 6.292538 9.279708 9.911285 5.592531 7.110380 25 C 4.975520 7.966976 8.982900 4.464012 6.104035 26 C 5.264951 2.373993 3.622694 2.358616 2.976970 27 C 6.429288 3.622537 2.346878 2.646029 3.597306 28 C 7.599562 4.074960 1.344732 4.030304 4.596946 29 C 7.843064 3.614802 2.351436 4.943920 5.070142 30 C 6.923179 2.342295 3.608103 4.795642 4.648514 31 C 5.599349 1.354715 4.065254 3.684862 3.639277 32 H 8.067313 6.891085 6.626953 4.774086 3.125243 33 H 6.766861 3.347151 4.892737 4.257424 2.133259 34 H 4.128549 4.781977 5.735690 0.974173 3.236050 35 H 2.848597 2.275286 6.230396 3.357360 4.115275 36 H 2.454007 7.228536 10.618488 6.048674 6.863983 37 H 4.432418 8.683161 11.343831 6.556855 7.249448 38 H 6.777500 10.756010 12.651202 7.953440 8.739207 39 H 7.115033 9.725089 9.756276 5.781525 7.442447 40 H 4.914904 7.361447 7.990991 3.628517 5.628284 41 H 6.571765 4.511271 2.587187 2.247399 3.718553 42 H 8.877239 4.500978 2.596279 5.987315 6.032063 43 H 7.362330 2.555055 4.506452 5.765061 5.382109 44 H 4.131470 2.333020 6.145394 3.360454 2.075460 45 H 3.541340 3.867481 6.737479 2.709975 2.045607 46 H 4.208537 4.652485 5.517155 2.615137 5.169205 47 H 3.467383 4.385111 6.609506 3.938003 5.954656 48 H 4.613123 3.475342 4.914284 3.347448 5.237780 6 7 8 9 10 6 N 0.000000 7 N 2.261323 0.000000 8 N 4.471038 6.430033 0.000000 9 N 9.126564 11.223742 7.624462 0.000000 10 C 1.320035 1.359442 5.757161 9.913601 0.000000 11 C 2.203454 1.321392 5.648749 11.281550 2.088126 12 C 2.437896 3.601951 3.345281 9.962328 3.474713 13 C 3.300945 4.375604 2.955860 9.968040 4.273119 14 C 4.630128 5.868093 2.474420 10.036929 5.726408 15 C 5.748100 6.878286 3.182437 10.375511 6.760763 16 C 4.755422 6.435847 1.302894 8.885158 6.014305 17 C 6.081134 8.070187 2.305134 7.760288 7.399252 18 C 5.278144 7.382608 1.379651 6.862141 6.584968 19 C 8.204117 10.357408 6.482211 1.159832 9.076342 20 C 5.642475 7.870104 2.463323 5.387538 6.872724 21 C 6.527237 8.778665 3.726326 4.831193 7.719570 22 C 7.234690 9.490083 4.871047 3.508656 8.321009 23 C 7.159071 9.373834 5.079631 2.595309 8.150700 24 C 6.359702 8.525786 4.247565 3.509394 7.348979 25 C 5.550364 7.734927 2.868480 4.832158 6.669589 26 C 3.994978 4.276730 4.420951 11.309355 4.591454 27 C 4.335586 4.331938 5.188047 11.483675 4.667073 28 C 5.397862 4.862479 6.539115 12.798347 5.478888 29 C 6.091655 5.321225 7.209227 13.883011 6.156842 30 C 5.855115 5.272480 6.682128 13.748357 6.099481 31 C 4.875237 4.768978 5.351369 12.526758 5.365570 32 H 2.099240 2.151311 6.390737 9.632646 1.080816 33 H 3.231606 2.148634 6.123326 12.218313 3.147726 34 H 3.263562 5.011559 1.927966 8.129974 4.385359 35 H 5.106378 6.101976 3.316541 10.930963 6.141960 36 H 6.952704 8.968030 3.347880 7.718471 8.259971 37 H 6.892491 9.098596 4.065743 5.634850 8.110237 38 H 8.053094 10.292403 5.827913 3.491077 9.109456 39 H 6.621106 8.673724 4.887713 3.492364 7.488052 40 H 5.162797 7.232259 2.525372 5.645736 6.252471 41 H 4.127880 4.409968 4.938410 10.682935 4.473217 42 H 7.027837 6.028201 8.283955 14.885601 6.964793 43 H 6.654069 5.950449 7.440780 14.657851 6.873130 44 H 3.262275 3.969324 4.037223 10.875468 4.124848 45 H 2.521352 4.195805 2.736860 9.113691 3.755210 46 H 5.644379 6.908418 3.002426 9.651989 6.641774 47 H 6.655774 7.875232 3.486583 10.576274 7.731727 48 H 6.075140 6.861212 4.184973 11.331918 6.939171 11 12 13 14 15 11 C 0.000000 12 C 2.522838 0.000000 13 C 3.345462 1.553561 0.000000 14 C 4.760692 2.549382 1.563863 0.000000 15 C 5.838856 3.921352 2.560203 1.535511 0.000000 16 C 5.442669 2.967920 2.521233 1.506456 2.487521 17 C 7.220268 4.774668 4.810332 3.917145 4.684104 18 C 6.667055 4.354955 4.256426 3.668954 4.359844 19 C 10.327565 8.891774 8.889488 8.909659 9.277431 20 C 7.370472 5.318367 5.261453 4.931491 5.495304 21 C 8.339148 6.338250 6.492109 6.137612 6.787278 22 C 9.209674 7.409880 7.554230 7.334115 7.902719 23 C 9.212830 7.603385 7.588097 7.528307 7.942808 24 C 8.345527 6.779590 6.570083 6.589351 6.879478 25 C 7.381588 5.594332 5.322455 5.229943 5.568375 26 C 3.218299 2.512390 1.526217 2.538066 3.003632 27 C 3.604422 3.567621 2.533090 3.629227 3.682376 28 C 4.236627 4.702426 3.806421 4.778966 4.685176 29 C 4.540163 5.064233 4.350949 5.133745 5.126448 30 C 4.234178 4.383357 3.849057 4.427594 4.659250 31 C 3.577178 3.107895 2.563002 3.125053 3.625380 32 H 3.131734 4.461307 5.201035 6.635855 7.615255 33 H 1.080481 2.855224 3.537830 4.813285 5.837765 34 H 4.371087 2.654304 1.924550 2.489234 3.077198 35 H 4.873985 2.750397 2.166521 1.092135 2.154567 36 H 8.144346 5.732702 5.869359 4.953825 5.684015 37 H 8.577562 6.487453 6.781209 6.303470 7.067202 38 H 10.037451 8.262219 8.510628 8.263541 8.883167 39 H 8.598854 7.242881 6.914860 7.064658 7.216607 40 H 6.848935 5.128752 4.619453 4.608430 4.789674 41 H 3.910100 3.807516 2.725248 3.871140 3.833155 42 H 5.363706 6.108806 5.433802 6.185423 6.094360 43 H 4.889716 5.066434 4.698333 5.102147 5.372331 44 H 2.734612 1.090391 2.190287 2.808470 4.227304 45 H 3.309240 1.090327 2.180529 2.761526 4.198264 46 H 6.021932 4.220145 2.781455 2.169410 1.092019 47 H 6.795428 4.715571 3.510935 2.171630 1.092363 48 H 5.800480 4.242466 2.824753 2.173943 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431373 0.000000 18 C 2.226571 1.365986 0.000000 19 C 7.735017 6.613737 5.702314 0.000000 20 C 3.596571 2.537524 1.474689 4.227707 0.000000 21 C 4.716960 3.034810 2.503549 3.719627 1.400216 22 C 5.972940 4.411650 3.775473 2.453561 2.420870 23 C 6.316509 5.202772 4.266844 1.435477 2.792229 24 C 5.538447 4.939304 3.764784 2.453882 2.420968 25 C 4.155814 3.756608 2.486839 3.720233 1.399826 26 C 3.866609 6.243138 5.748853 10.259954 6.750091 27 C 4.882300 7.241211 6.555614 10.500081 7.365033 28 C 6.137972 8.535014 7.909638 11.836081 8.746575 29 C 6.585651 8.991282 8.551635 12.881226 9.539878 30 C 5.874019 8.213747 7.955360 12.695081 9.080184 31 C 4.527589 6.847914 6.598165 11.452106 7.747470 32 H 6.810080 8.017843 7.115201 8.890646 7.194195 33 H 5.697999 7.609648 7.193051 11.233188 8.048707 34 H 2.454496 4.196888 3.177091 7.072870 3.773592 35 H 2.120023 4.267150 4.329064 9.790271 5.699080 36 H 3.489792 1.079772 2.208710 6.611312 2.939980 37 H 4.822892 2.753580 2.729176 4.584792 2.161079 38 H 6.859614 5.077229 4.648678 2.675217 3.403699 39 H 6.179910 5.875667 4.633391 2.675746 3.403950 40 H 3.778482 4.022944 2.686428 4.593760 2.150867 41 H 4.904301 7.144043 6.284374 9.742433 6.906760 42 H 7.650861 10.059098 9.629498 13.899966 10.611811 43 H 6.517517 8.772576 8.654674 13.586583 9.854557 44 H 3.356879 5.096136 4.951563 9.788326 6.059686 45 H 2.578816 3.930179 3.508413 8.030147 4.422908 46 H 2.771841 4.806173 4.202778 8.590981 5.103263 47 H 2.697488 4.501155 4.416761 9.468420 5.611686 48 H 3.440325 5.716536 5.412656 10.250104 6.538714 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407645 1.399657 0.000000 24 C 2.789112 2.426569 1.399110 0.000000 25 C 2.414310 2.789097 2.407622 1.386129 0.000000 26 C 8.006299 9.043044 8.999003 7.905750 6.703408 27 C 8.679795 9.582293 9.339174 8.133439 7.058034 28 C 10.062993 10.965634 10.699796 9.473950 8.422913 29 C 10.818786 11.821107 11.682177 10.511831 9.379314 30 C 10.293877 11.396700 11.420335 10.344099 9.122017 31 C 8.937298 10.064519 10.148265 9.122619 7.868172 32 H 7.951965 8.385242 8.109593 7.361043 6.873121 33 H 9.046159 10.004147 10.065934 9.180724 8.133527 34 H 5.092830 5.979326 5.819218 4.710050 3.527888 35 H 6.793342 8.061476 8.385854 7.534785 6.162497 36 H 2.942581 4.261894 5.272317 5.281325 4.281173 37 H 1.084410 2.133434 3.385712 3.873284 3.401887 38 H 2.146913 1.083866 2.157461 3.408314 3.872937 39 H 3.873083 3.408425 2.156906 1.083979 2.147663 40 H 3.395589 3.872651 3.390816 2.142508 1.083571 41 H 8.240231 9.027809 8.652742 7.394258 6.420676 42 H 11.896810 12.888001 12.721091 11.531113 10.420502 43 H 11.021210 12.176200 12.283221 11.253356 9.998547 44 H 6.997016 8.149365 8.469771 7.717740 6.493554 45 H 5.341281 6.428907 6.724647 6.024170 4.851242 46 H 6.461990 7.449127 7.319549 6.159833 4.928354 47 H 6.817014 7.974527 8.117418 7.144880 5.828553 48 H 7.844296 8.946465 8.938424 7.825027 6.542911 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825136 2.428872 1.384968 0.000000 30 C 2.442990 2.785983 2.380807 1.390394 0.000000 31 C 1.394869 2.378970 2.720558 2.394030 1.384298 32 H 5.561960 5.495620 6.274284 7.042089 7.095020 33 H 3.048176 3.539673 3.914579 3.897823 3.446242 34 H 3.196839 3.609070 4.993442 5.876958 5.635019 35 H 2.758212 4.039894 4.998418 5.055369 4.099175 36 H 7.296766 8.316388 9.605145 10.031017 9.208987 37 H 8.304727 9.118906 10.487682 11.129062 10.479831 38 H 10.014353 10.598408 11.982614 12.807936 12.337804 39 H 8.132986 8.176281 9.463806 10.594522 10.568389 40 H 5.898972 6.138809 7.481990 8.487333 8.321073 41 H 2.145983 1.081635 2.146039 3.402909 3.867512 42 H 3.908115 3.404800 2.147614 1.083163 2.162276 43 H 3.410087 3.868881 3.377359 2.162252 1.083391 44 H 2.752002 3.992043 4.927485 4.986634 4.058109 45 H 3.461343 4.469285 5.690179 6.121516 5.430713 46 H 3.332390 3.678420 4.770857 5.476413 5.248635 47 H 4.010321 4.743044 5.666907 5.990247 5.425955 48 H 2.668826 3.205779 3.956761 4.271241 3.876140 31 32 33 34 35 31 C 0.000000 32 H 6.402720 0.000000 33 H 2.984616 4.162564 0.000000 34 H 4.434888 5.021157 4.936246 0.000000 35 H 2.823563 7.125739 4.719649 3.491915 0.000000 36 H 7.845523 8.831601 8.538758 5.237055 5.212238 37 H 9.101140 8.409742 9.218277 5.623288 6.806130 38 H 10.991008 9.131552 10.836133 7.000041 8.928288 39 H 9.423320 7.409076 9.460418 4.996493 8.072357 40 H 7.125206 6.520608 7.560832 2.753222 5.623857 41 H 3.366997 5.156551 4.121584 3.169300 4.522429 42 H 3.386796 7.800974 4.659872 6.930344 6.062688 43 H 2.135573 7.887746 3.963501 6.556603 4.571855 44 H 2.820938 5.160770 2.697725 3.633219 2.563502 45 H 4.113568 4.604303 3.797376 2.539263 3.069981 46 H 4.259147 7.388507 6.178354 2.649048 3.061380 47 H 4.433047 8.585708 6.758507 3.890591 2.512751 48 H 3.077208 7.833858 5.640334 3.743906 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336589 0.000000 38 H 4.726916 2.457519 0.000000 39 H 6.291707 4.957221 4.303242 0.000000 40 H 4.747336 4.297978 4.956499 2.472235 0.000000 41 H 8.219782 8.790865 10.066239 7.334596 5.456731 42 H 11.094943 12.212136 13.879328 11.573062 9.508829 43 H 9.718740 11.123436 13.085517 11.530065 9.239161 44 H 5.986285 7.000313 8.945613 8.242419 6.075850 45 H 4.835759 5.446782 7.240971 6.598812 4.560794 46 H 5.817042 6.899469 8.476113 6.381103 4.040953 47 H 5.393122 7.007477 8.908417 7.555914 5.157709 48 H 6.714347 8.125937 9.936998 8.086148 5.700473 41 42 43 44 45 41 H 0.000000 42 H 4.287852 0.000000 43 H 4.950494 2.518636 0.000000 44 H 4.474803 5.983564 4.537951 0.000000 45 H 4.538646 7.176679 6.087133 1.772038 0.000000 46 H 3.517968 6.436346 6.083119 4.762124 4.410739 47 H 4.911865 6.909763 6.006461 4.907708 4.852637 48 H 3.563689 5.172528 4.574443 4.424471 4.755946 46 47 48 46 H 0.000000 47 H 1.776003 0.000000 48 H 1.774570 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319504 0.0729766 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 3126.4887959773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4463405243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000038 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3626 149. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001912 0.000005935 0.000000985 2 9 0.000001493 0.000002149 0.000000352 3 9 -0.000000536 -0.000000041 -0.000001210 4 8 -0.000000914 0.000001024 0.000001817 5 7 0.000001996 0.000000240 -0.000002081 6 7 0.000001600 -0.000000785 -0.000003896 7 7 0.000005296 -0.000004253 -0.000001558 8 7 -0.000001435 0.000000619 0.000006558 9 7 -0.000002818 -0.000002975 -0.000004405 10 6 0.000004541 0.000001680 0.000004444 11 6 -0.000004708 -0.000002007 0.000002168 12 6 -0.000000847 0.000000855 -0.000001124 13 6 -0.000002074 -0.000000880 -0.000000266 14 6 0.000001847 0.000003186 0.000000087 15 6 -0.000002849 0.000001596 -0.000000675 16 6 -0.000000885 -0.000006047 0.000007500 17 6 -0.000000679 -0.000001472 0.000000501 18 6 0.000003666 0.000003836 -0.000008636 19 6 0.000003447 -0.000002356 0.000001681 20 6 0.000000870 -0.000001467 -0.000001205 21 6 -0.000000101 -0.000000919 0.000002944 22 6 -0.000001466 0.000000243 0.000000019 23 6 0.000000598 -0.000002776 -0.000002363 24 6 -0.000001123 -0.000000616 -0.000002482 25 6 -0.000001442 -0.000001404 -0.000002442 26 6 0.000001146 -0.000001129 0.000001827 27 6 0.000001391 0.000000342 -0.000000757 28 6 -0.000005540 0.000001587 0.000000574 29 6 0.000002424 -0.000001096 -0.000000347 30 6 0.000000682 0.000001375 0.000001334 31 6 -0.000002245 0.000002845 -0.000000194 32 1 0.000004571 -0.000002657 -0.000000546 33 1 0.000001543 -0.000000076 0.000000513 34 1 -0.000000189 0.000000146 -0.000001402 35 1 -0.000000393 0.000001833 0.000001090 36 1 0.000000705 0.000001456 0.000001256 37 1 0.000000435 0.000000162 0.000000454 38 1 0.000000383 -0.000000973 0.000000165 39 1 0.000000366 -0.000002745 -0.000002613 40 1 -0.000000661 -0.000000931 0.000000551 41 1 -0.000001948 -0.000000185 -0.000001088 42 1 -0.000001548 0.000000977 0.000001090 43 1 -0.000000497 0.000002184 0.000000894 44 1 0.000001497 -0.000000848 0.000000989 45 1 0.000001845 0.000000919 -0.000000441 46 1 -0.000002039 0.000001169 0.000000314 47 1 -0.000001595 0.000001741 0.000000168 48 1 -0.000001898 0.000000539 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008636 RMS 0.000002282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008430 RMS 0.000001226 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 DE= -5.98D-09 DEPred=-7.00D-09 R= 8.55D-01 Trust test= 8.55D-01 RLast= 5.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00001 0.00100 0.00273 0.00327 Eigenvalues --- 0.00401 0.00480 0.00661 0.00776 0.00820 Eigenvalues --- 0.01207 0.01300 0.01354 0.01615 0.01743 Eigenvalues --- 0.01795 0.01857 0.01937 0.01956 0.02045 Eigenvalues --- 0.02107 0.02109 0.02171 0.02197 0.02203 Eigenvalues --- 0.02241 0.02274 0.02331 0.02489 0.02622 Eigenvalues --- 0.02634 0.02862 0.03109 0.03421 0.03853 Eigenvalues --- 0.04136 0.04710 0.04930 0.05297 0.05414 Eigenvalues --- 0.05504 0.05560 0.05801 0.06335 0.06735 Eigenvalues --- 0.07461 0.07897 0.08043 0.08832 0.09939 Eigenvalues --- 0.10959 0.12054 0.12310 0.13380 0.14065 Eigenvalues --- 0.14275 0.14784 0.14913 0.15045 0.15387 Eigenvalues --- 0.15526 0.15781 0.15825 0.15952 0.16148 Eigenvalues --- 0.16359 0.17440 0.17797 0.18885 0.19833 Eigenvalues --- 0.20310 0.20627 0.21058 0.21487 0.21989 Eigenvalues --- 0.22331 0.22716 0.23320 0.23652 0.23856 Eigenvalues --- 0.24245 0.24640 0.25168 0.25894 0.26113 Eigenvalues --- 0.27158 0.28310 0.28573 0.29090 0.30024 Eigenvalues --- 0.30661 0.32246 0.33117 0.33181 0.33945 Eigenvalues --- 0.34141 0.34431 0.34519 0.34728 0.35059 Eigenvalues --- 0.35317 0.35394 0.35451 0.35532 0.35569 Eigenvalues --- 0.35585 0.35753 0.36037 0.36263 0.36343 Eigenvalues --- 0.36735 0.37164 0.38050 0.38988 0.39496 Eigenvalues --- 0.40615 0.42390 0.42709 0.43315 0.43766 Eigenvalues --- 0.43947 0.45562 0.46292 0.47111 0.47562 Eigenvalues --- 0.47998 0.48172 0.48723 0.50018 0.50780 Eigenvalues --- 0.51609 0.51929 0.52585 0.57141 0.60105 Eigenvalues --- 0.62227 0.65281 1.26274 Eigenvalue 1 is 5.39D-12 Eigenvector: D63 D59 D58 D65 D57 1 0.23903 -0.22113 -0.21641 0.21607 -0.21129 D56 D55 D54 D62 D61 1 -0.20073 -0.19601 -0.19089 -0.17640 -0.17169 Eigenvalue 2 is 1.02D-05 Eigenvector: D17 D18 D19 D5 D6 1 -0.33665 -0.27064 -0.25352 0.18109 0.16773 D11 D8 D36 D20 D10 1 -0.16684 0.16364 -0.14143 -0.14067 -0.14026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 158 157 156 155 154 RFO step: Lambda=-7.11504911D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00458 0.00439 0.43104 0.35664 0.20334 Iteration 1 RMS(Cart)= 0.00007343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00001 0.00000 0.00001 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54117 R5 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R6 1.84092 0.00000 0.00000 -0.00001 -0.00001 1.84091 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54030 0.00000 -0.00001 0.00000 -0.00001 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00001 2.73545 R10 2.49450 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49707 0.00001 0.00001 0.00000 0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60716 -0.00001 -0.00002 -0.00001 -0.00003 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00001 0.00000 0.00001 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00001 0.00001 2.93581 R19 2.06054 0.00000 0.00000 0.00000 -0.00001 2.06053 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06041 R21 2.95527 0.00000 -0.00001 0.00000 -0.00001 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00001 0.00000 0.00000 2.90170 R24 2.84679 0.00001 0.00002 0.00001 0.00003 2.84682 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00001 0.00000 0.00001 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00001 0.00000 0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04842 0.00000 0.00000 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 -0.00001 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63592 0.00000 0.00001 0.00000 0.00001 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 -0.00001 0.00000 -0.00001 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 -0.00001 0.00000 -0.00001 1.56327 A2 1.86092 0.00000 0.00001 0.00001 0.00001 1.86094 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11267 0.00000 0.00000 -0.00001 -0.00001 2.11266 A5 2.25583 0.00000 0.00000 0.00001 0.00000 2.25583 A6 1.78828 0.00000 0.00001 -0.00001 0.00000 1.78828 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00904 0.00000 -0.00001 0.00000 -0.00001 2.00904 A10 2.12273 0.00000 0.00001 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00001 0.00000 1.95451 A16 1.90090 0.00000 0.00001 0.00001 0.00002 1.90092 A17 1.86004 0.00000 0.00000 0.00000 -0.00001 1.86003 A18 1.93122 0.00000 0.00000 0.00000 -0.00001 1.93122 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92943 0.00000 0.00001 0.00000 0.00000 1.92943 A23 1.86953 0.00000 -0.00001 0.00000 -0.00001 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90806 0.00000 -0.00002 0.00000 -0.00001 1.90805 A26 1.92748 0.00000 0.00002 0.00000 0.00002 1.92750 A27 1.94403 0.00000 0.00000 -0.00001 -0.00001 1.94402 A28 1.92665 0.00000 0.00001 -0.00001 0.00000 1.92665 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91486 0.00000 0.00000 0.00001 0.00001 1.91488 A31 1.90230 0.00000 0.00000 0.00000 -0.00001 1.90229 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.92273 0.00000 -0.00001 0.00000 -0.00001 1.92272 A34 1.92544 0.00000 0.00001 0.00000 0.00001 1.92544 A35 1.92872 0.00000 0.00001 0.00000 0.00001 1.92873 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 0.00000 0.00001 1.98475 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00001 0.00001 2.10984 A44 2.24718 0.00000 0.00000 0.00000 -0.00001 2.24717 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 -0.00001 2.20844 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07935 0.00000 0.00000 0.00000 0.00001 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09835 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 -0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.060314D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992860 7.927277 6.676630 2 9 0 -2.008230 10.811928 2.835780 3 9 0 2.410643 9.471187 -0.001277 4 8 0 1.072970 8.393571 4.469773 5 7 0 1.117558 11.168670 5.085035 6 7 0 2.150458 10.905437 5.917274 7 7 0 2.702045 12.547960 4.464190 8 7 0 -0.511176 7.358232 6.486018 9 7 0 3.789568 4.282668 11.979335 10 6 0 3.071515 11.757076 5.506344 11 6 0 1.466644 12.143213 4.227445 12 6 0 -0.104989 10.395906 5.144842 13 6 0 -0.064651 9.168943 4.192741 14 6 0 -1.365123 8.318989 4.371655 15 6 0 -1.373230 7.103708 3.433132 16 6 0 -1.499117 7.858981 5.799903 17 6 0 -2.209178 7.235634 8.040170 18 6 0 -0.890791 7.007306 7.765136 19 6 0 2.997864 4.745062 11.268980 20 6 0 0.109873 6.429495 8.681387 21 6 0 -0.108314 6.399056 10.064168 22 6 0 0.832868 5.844366 10.916451 23 6 0 2.017654 5.316980 10.389952 24 6 0 2.251529 5.349772 9.010915 25 6 0 1.300906 5.903283 8.167531 26 6 0 0.061707 9.652632 2.750721 27 6 0 1.187189 9.326266 1.996218 28 6 0 1.312092 9.800847 0.700729 29 6 0 0.351369 10.601330 0.105444 30 6 0 -0.777129 10.933118 0.846798 31 6 0 -0.900397 10.457855 2.141096 32 1 0 4.041871 11.814059 5.978926 33 1 0 0.798816 12.522279 3.467344 34 1 0 0.906335 7.948067 5.319928 35 1 0 -2.219950 8.956311 4.135324 36 1 0 -2.757655 7.021952 8.945389 37 1 0 -1.011558 6.826222 10.485625 38 1 0 0.658275 5.826252 11.986010 39 1 0 3.170402 4.941421 8.606021 40 1 0 1.475858 5.925054 7.098402 41 1 0 1.960858 8.706583 2.429069 42 1 0 0.483679 10.955184 -0.909701 43 1 0 -1.560754 11.556274 0.432859 44 1 0 -0.945949 11.045289 4.899829 45 1 0 -0.211042 10.061039 6.177036 46 1 0 -0.493666 6.482359 3.614241 47 1 0 -2.269500 6.501841 3.599597 48 1 0 -1.364652 7.426073 2.389543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903349 0.000000 3 F 8.727883 5.419679 0.000000 4 O 4.649583 4.244075 4.789667 0.000000 5 N 5.471320 3.867423 5.515804 2.842835 0.000000 6 N 5.991643 5.176778 6.095409 3.092849 1.352330 7 N 7.660128 5.277520 5.430639 4.462384 2.190546 8 N 2.553213 5.243417 7.422035 2.765265 4.374354 9 N 9.348967 12.643192 13.128489 8.981812 10.103862 10 C 7.267295 5.816272 5.999660 4.047447 2.083667 11 C 6.607556 3.972883 5.090475 3.778030 1.344268 12 C 4.096377 3.021120 5.802245 2.419225 1.447536 13 C 4.035573 2.884137 4.879366 1.404325 2.488517 14 C 2.848838 2.997873 5.891222 2.441206 3.846205 15 C 3.717761 3.809324 5.631857 2.953348 5.045466 16 C 1.733373 4.214868 7.179075 2.944599 4.279260 17 C 1.718071 6.317905 9.539670 4.986085 5.938751 18 C 2.539662 6.326323 8.791322 4.078909 5.341662 19 C 8.191761 11.531986 12.235186 7.952739 9.112600 20 C 3.986145 7.606786 9.483358 4.745824 6.033983 21 C 4.704410 8.679441 10.821105 6.055640 7.003124 22 C 6.078716 9.901805 11.612062 6.936552 7.901561 23 C 6.760744 10.171907 11.197745 6.738424 7.949502 24 C 6.292538 9.279708 9.911154 5.592467 7.110415 25 C 4.975516 7.966978 8.982809 4.463956 6.104072 26 C 5.264978 2.373993 3.622694 2.358607 2.976948 27 C 6.429327 3.622535 2.346876 2.646024 3.597235 28 C 7.599623 4.074956 1.344732 4.030298 4.596839 29 C 7.843145 3.614802 2.351430 4.943913 5.070034 30 C 6.923257 2.342295 3.608097 4.795635 4.648439 31 C 5.599401 1.354713 4.065250 3.684858 3.639256 32 H 8.067299 6.891107 6.626671 4.774061 3.125248 33 H 6.766858 3.347190 4.892697 4.257494 2.133255 34 H 4.128534 4.781985 5.735683 0.974169 3.236059 35 H 2.848603 2.275292 6.230486 3.357358 4.115269 36 H 2.454018 7.228615 10.618516 6.048650 6.864028 37 H 4.432417 8.683279 11.343827 6.556852 7.249576 38 H 6.777507 10.756110 12.651142 7.953422 8.739326 39 H 7.115032 9.725058 9.756105 5.781445 7.442455 40 H 4.914899 7.361409 7.990890 3.628441 5.628280 41 H 6.571790 4.511269 2.587181 2.247398 3.718493 42 H 8.877328 4.500973 2.596281 5.987309 6.031935 43 H 7.362420 2.555057 4.506446 5.765056 5.382038 44 H 4.131448 2.333065 6.145351 3.360445 2.075473 45 H 3.541334 3.867520 6.737411 2.709960 2.045602 46 H 4.208561 4.652427 5.517252 2.615151 5.169216 47 H 3.467456 4.385034 6.609617 3.938014 5.954660 48 H 4.613175 3.475245 4.914404 3.347448 5.237755 6 7 8 9 10 6 N 0.000000 7 N 2.261324 0.000000 8 N 4.471067 6.430075 0.000000 9 N 9.126683 11.223866 7.624436 0.000000 10 C 1.320037 1.359445 5.757193 9.913727 0.000000 11 C 2.203455 1.321395 5.648803 11.281664 2.088132 12 C 2.437891 3.601953 3.345326 9.962407 3.474714 13 C 3.300929 4.375620 2.955872 9.968035 4.273116 14 C 4.630114 5.868101 2.474431 10.036908 5.726404 15 C 5.748085 6.878287 3.182457 10.375468 6.760754 16 C 4.755426 6.435870 1.302894 8.885134 6.014316 17 C 6.081165 8.070227 2.305130 7.760283 7.399285 18 C 5.278183 7.382653 1.379637 6.862135 6.585007 19 C 8.204211 10.357505 6.482187 1.159831 9.076439 20 C 5.642550 7.870180 2.463310 5.387531 6.872797 21 C 6.527347 8.778776 3.726321 4.831196 7.719679 22 C 7.234795 9.490188 4.871034 3.508661 8.321114 23 C 7.159144 9.373906 5.079605 2.595307 8.150772 24 C 6.359737 8.525820 4.247535 3.509387 7.349010 25 C 5.550400 7.734964 2.868449 4.832152 6.669622 26 C 3.994930 4.276715 4.420963 11.309323 4.591415 27 C 4.335476 4.331858 5.188055 11.483593 4.666959 28 C 5.397715 4.862329 6.539133 12.798248 5.478717 29 C 6.091516 5.321063 7.209258 13.882939 6.156676 30 C 5.855020 5.272371 6.682166 13.748331 6.099372 31 C 4.875200 4.768952 5.351402 12.526758 5.365534 32 H 2.099247 2.151318 6.390757 9.632778 1.080820 33 H 3.231605 2.148638 6.123386 12.218419 3.147732 34 H 3.263542 5.011575 1.927955 8.129937 4.385351 35 H 5.106359 6.101978 3.316554 10.930954 6.141952 36 H 6.952734 8.968068 3.347873 7.718461 8.260003 37 H 6.892617 9.098726 4.065743 5.634860 8.110366 38 H 8.053216 10.292529 5.827906 3.491088 9.109581 39 H 6.621113 8.673729 4.887679 3.492359 7.488052 40 H 5.162787 7.232254 2.525335 5.645724 6.252460 41 H 4.127770 4.409904 4.938405 10.682827 4.473107 42 H 7.027675 6.028000 8.283988 14.885517 6.964593 43 H 6.653983 5.950338 7.440827 14.657844 6.873026 44 H 3.262283 3.969341 4.037253 10.875549 4.124866 45 H 2.521342 4.195795 2.736917 9.113788 3.755202 46 H 5.644376 6.908438 3.002427 9.651919 6.641778 47 H 6.655773 7.875236 3.486622 10.576249 7.731728 48 H 6.075102 6.861189 4.184989 11.331862 6.939136 11 12 13 14 15 11 C 0.000000 12 C 2.522841 0.000000 13 C 3.345497 1.553565 0.000000 14 C 4.760712 2.549380 1.563860 0.000000 15 C 5.838872 3.921346 2.560191 1.535513 0.000000 16 C 5.442702 2.967943 2.521242 1.506470 2.487546 17 C 7.220309 4.774710 4.810341 3.917153 4.684123 18 C 6.667105 4.355001 4.256428 3.668952 4.359850 19 C 10.327657 8.891839 8.889481 8.909641 9.277402 20 C 7.370549 5.318433 5.261461 4.931489 5.495301 21 C 8.339254 6.338342 6.492136 6.137623 6.787281 22 C 9.209774 7.409963 7.554245 7.334117 7.902712 23 C 9.212902 7.603438 7.588085 7.528289 7.942785 24 C 8.345566 6.779614 6.570049 6.589321 6.879449 25 C 7.381631 5.594359 5.322427 5.229915 5.568352 26 C 3.218316 2.512382 1.526219 2.538084 3.003621 27 C 3.604394 3.567589 2.533095 3.629271 3.682422 28 C 4.236542 4.702378 3.806425 4.779025 4.685247 29 C 4.540058 5.064187 4.350954 5.133808 5.126511 30 C 4.234102 4.383327 3.849062 4.427643 4.659275 31 C 3.577173 3.107894 2.563009 3.125078 3.625359 32 H 3.131744 4.461311 5.201021 6.635843 7.615234 33 H 1.080481 2.855227 3.537886 4.813320 5.837796 34 H 4.371123 2.654308 1.924553 2.489242 3.077232 35 H 4.873992 2.750386 2.166523 1.092136 2.154564 36 H 8.144385 5.732745 5.869370 4.953836 5.684038 37 H 8.577686 6.487563 6.781250 6.303490 7.067210 38 H 10.037569 8.262317 8.510654 8.263551 8.883165 39 H 8.598868 7.242883 6.914806 7.064616 7.216568 40 H 6.848940 5.128742 4.619399 4.608388 4.789648 41 H 3.910093 3.807487 2.725253 3.871178 3.833209 42 H 5.363571 6.108749 5.433805 6.185492 6.094438 43 H 4.889633 5.066408 4.698339 5.102196 5.372351 44 H 2.734619 1.090387 2.190282 2.808448 4.227272 45 H 3.309227 1.090324 2.180526 2.761528 4.198273 46 H 6.021968 4.220150 2.781447 2.169407 1.092020 47 H 6.795442 4.715573 3.510927 2.171635 1.092362 48 H 5.800476 4.242444 2.824734 2.173952 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226556 1.365987 0.000000 19 C 7.734995 6.613732 5.702308 0.000000 20 C 3.596558 2.537521 1.474690 4.227700 0.000000 21 C 4.716956 3.034808 2.503555 3.719626 1.400220 22 C 5.972930 4.411650 3.775476 2.453560 2.420869 23 C 6.316487 5.202770 4.266839 1.435477 2.792224 24 C 5.538418 4.939304 3.764779 2.453885 2.420967 25 C 4.155785 3.756603 2.486830 3.720233 1.399824 26 C 3.866635 6.243161 5.748857 10.259922 6.750091 27 C 4.882334 7.241230 6.555608 10.500005 7.365011 28 C 6.138022 8.535049 7.909640 11.835994 8.746557 29 C 6.585715 8.991339 8.551657 12.881163 9.539881 30 C 5.874081 8.213814 7.955395 12.695058 9.080208 31 C 4.527635 6.847969 6.598197 11.452105 7.747498 32 H 6.810084 8.017874 7.115235 8.890745 7.194264 33 H 5.698041 7.609689 7.193101 11.233274 8.048782 34 H 2.454489 4.196867 3.177063 7.072832 3.773568 35 H 2.120036 4.267162 4.329066 9.790263 5.699084 36 H 3.489788 1.079773 2.208708 6.611301 2.939969 37 H 4.822893 2.753573 2.729183 4.584794 2.161081 38 H 6.859610 5.077233 4.648685 2.675216 3.403701 39 H 6.179876 5.875668 4.633385 2.675758 3.403951 40 H 3.778446 4.022939 2.686416 4.593758 2.150865 41 H 4.904323 7.144043 6.284350 9.742334 6.906718 42 H 7.650930 10.059161 9.629522 13.899893 10.611812 43 H 6.517586 8.772660 8.654723 13.586579 9.854596 44 H 3.356886 5.096171 4.951599 9.788392 6.059744 45 H 2.578842 3.930233 3.508476 8.030230 4.422993 46 H 2.771847 4.806168 4.202762 8.590926 5.103236 47 H 2.697529 4.501198 4.416791 9.468413 5.611705 48 H 3.440355 5.716561 5.412662 10.250062 6.538707 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399663 0.000000 24 C 2.789122 2.426580 1.399113 0.000000 25 C 2.414317 2.789103 2.407620 1.386130 0.000000 26 C 8.006321 9.043048 8.998970 7.905691 6.703362 27 C 8.679787 9.582261 9.339102 8.133345 7.057964 28 C 10.062988 10.965600 10.699716 9.473849 8.422842 29 C 10.818808 11.821100 11.682121 10.511750 9.379259 30 C 10.293927 11.396727 11.420315 10.344048 9.121984 31 C 8.937355 10.064558 10.148263 9.122585 7.868149 32 H 7.952075 8.385349 8.109663 7.361066 6.873148 33 H 9.046260 10.004242 10.066002 9.180763 8.133570 34 H 5.092814 5.979299 5.819174 4.709996 3.527841 35 H 6.793361 8.061487 8.385845 7.534762 6.162475 36 H 2.942562 4.261883 5.272311 5.281325 4.281168 37 H 1.084410 2.133438 3.385718 3.873294 3.401891 38 H 2.146914 1.083867 2.157469 3.408325 3.872944 39 H 3.873096 3.408440 2.156915 1.083982 2.147666 40 H 3.395593 3.872654 3.390811 2.142503 1.083568 41 H 8.240200 9.027752 8.652647 7.394144 6.420590 42 H 11.896830 12.887989 12.721029 11.531026 10.420446 43 H 11.021279 12.176248 12.283220 11.253320 9.998527 44 H 6.997107 8.149450 8.469824 7.717759 6.493571 45 H 5.341392 6.429007 6.724718 6.024215 4.851287 46 H 6.461965 7.449093 7.319501 6.159784 4.928312 47 H 6.817035 7.974541 8.117420 7.144881 5.828558 48 H 7.844298 8.946454 8.938390 7.824983 6.542876 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405805 1.385323 0.000000 29 C 2.825141 2.428869 1.384963 0.000000 30 C 2.442993 2.785980 2.380802 1.390395 0.000000 31 C 1.394873 2.378970 2.720555 2.394031 1.384297 32 H 5.561905 5.495479 6.274080 7.041896 7.094897 33 H 3.048238 3.539710 3.914563 3.897772 3.446201 34 H 3.196837 3.609067 4.993440 5.876959 5.635023 35 H 2.758250 4.039955 4.998500 5.055462 4.099256 36 H 7.296793 8.316408 9.605182 10.031082 9.209065 37 H 8.304772 9.118922 10.487704 11.129113 10.479911 38 H 10.014372 10.598387 11.982590 12.807943 12.337848 39 H 8.132898 8.176155 9.463667 10.594401 10.568301 40 H 5.898897 6.138718 7.481899 8.487255 8.321010 41 H 2.145983 1.081633 2.146036 3.402903 3.867507 42 H 3.908118 3.404800 2.147614 1.083161 2.162270 43 H 3.410090 3.868878 3.377354 2.162252 1.083391 44 H 2.752004 3.992026 4.927456 4.986608 4.058096 45 H 3.461333 4.469248 5.690130 6.121474 5.430692 46 H 3.332377 3.678462 4.770921 5.476465 5.248652 47 H 4.010311 4.743089 5.666981 5.990315 5.425982 48 H 2.668803 3.205828 3.956843 4.271311 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402675 0.000000 33 H 2.984645 4.162574 0.000000 34 H 4.434895 5.021131 4.936299 0.000000 35 H 2.823614 7.125727 4.719668 3.491920 0.000000 36 H 7.845587 8.831633 8.538797 5.237029 5.212255 37 H 9.101224 8.409875 9.218394 5.623279 6.806160 38 H 10.991066 9.131682 10.836244 7.000019 8.928310 39 H 9.423253 7.409065 9.460435 4.996431 8.072321 40 H 7.125149 6.520585 7.560843 2.753163 5.623820 41 H 3.366996 5.156405 4.121637 3.169296 4.522480 42 H 3.386792 7.800742 4.659788 6.930345 6.062786 43 H 2.135572 7.887630 3.963437 6.556610 4.571935 44 H 2.820950 5.160796 2.697724 3.633212 2.563469 45 H 4.113573 4.604302 3.797360 2.539255 3.069971 46 H 4.259126 7.388495 6.178408 2.649089 3.061376 47 H 4.433025 8.585701 6.758529 3.890634 2.512744 48 H 3.077167 7.833810 5.640351 3.743931 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.336556 0.000000 38 H 4.726907 2.457526 0.000000 39 H 6.291712 4.957234 4.303258 0.000000 40 H 4.747334 4.297979 4.956503 2.472232 0.000000 41 H 8.219780 8.790854 10.066189 7.334452 5.456629 42 H 11.095015 12.212187 13.879329 11.572934 9.508751 43 H 9.718838 11.123539 13.085585 11.529991 9.239108 44 H 5.986324 7.000425 8.945717 8.242415 6.075828 45 H 4.835811 5.446908 7.241085 6.598835 4.560802 46 H 5.817039 6.899447 8.476081 6.381046 4.040914 47 H 5.393172 7.007498 8.908434 7.555907 5.157715 48 H 6.714379 8.125948 9.936993 8.086088 5.700431 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950489 2.518627 0.000000 44 H 4.474788 5.983526 4.537941 0.000000 45 H 4.538607 7.176626 6.087119 1.772031 0.000000 46 H 3.518024 6.436414 6.083131 4.762103 4.410754 47 H 4.911919 6.909850 6.006483 4.907678 4.852662 48 H 3.563746 5.172617 4.574454 4.424428 4.755940 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774570 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729766 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 3126.4887507762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4462952308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000017 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3675 3585. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3660 3600. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001212 0.000001125 0.000001611 2 9 0.000000691 0.000002572 0.000000738 3 9 -0.000000150 -0.000001301 -0.000001969 4 8 0.000003133 0.000000197 -0.000001469 5 7 -0.000004659 -0.000000024 0.000001480 6 7 0.000005381 -0.000001389 -0.000004880 7 7 0.000003576 -0.000003652 0.000001601 8 7 -0.000002369 0.000001899 -0.000002368 9 7 -0.000001332 -0.000002519 -0.000002095 10 6 0.000003659 0.000001538 0.000001515 11 6 0.000001043 -0.000003301 -0.000000103 12 6 0.000002171 -0.000001640 -0.000001072 13 6 -0.000001539 0.000003037 0.000000106 14 6 0.000000402 0.000002105 0.000001903 15 6 -0.000001959 -0.000000078 0.000001944 16 6 -0.000000701 -0.000000353 -0.000002295 17 6 -0.000000628 0.000002034 0.000000076 18 6 0.000000351 -0.000001117 0.000002213 19 6 0.000003121 -0.000003186 -0.000001537 20 6 -0.000000054 0.000000331 0.000000351 21 6 0.000001770 -0.000001142 -0.000000204 22 6 0.000000717 -0.000001325 -0.000002675 23 6 -0.000002160 -0.000001429 -0.000000698 24 6 -0.000001678 -0.000002021 -0.000000514 25 6 0.000000837 -0.000001092 0.000000501 26 6 -0.000000191 0.000000499 -0.000000781 27 6 -0.000000969 0.000000161 0.000000799 28 6 -0.000002171 0.000000995 0.000001692 29 6 -0.000001269 0.000001408 -0.000000210 30 6 -0.000000990 0.000000607 0.000000367 31 6 0.000000525 0.000002235 0.000002554 32 1 0.000001587 -0.000002135 -0.000001153 33 1 0.000001622 -0.000000101 -0.000000164 34 1 -0.000001715 -0.000001487 0.000001167 35 1 0.000000316 0.000001878 0.000001815 36 1 0.000000044 0.000001716 0.000000680 37 1 0.000000660 0.000000330 0.000000842 38 1 0.000000833 -0.000001283 -0.000000695 39 1 -0.000001463 -0.000002068 -0.000001149 40 1 -0.000000942 -0.000001103 -0.000001477 41 1 -0.000000695 -0.000000426 -0.000000342 42 1 -0.000000711 0.000000852 0.000000037 43 1 -0.000000259 0.000001890 0.000001157 44 1 0.000000563 0.000002505 0.000000059 45 1 0.000000957 0.000000091 0.000001427 46 1 -0.000002408 0.000001171 -0.000000255 47 1 -0.000002263 0.000001484 0.000000855 48 1 -0.000001897 0.000001510 0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005381 RMS 0.000001689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003367 RMS 0.000000845 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 DE= -5.61D-10 DEPred=-1.06D-09 R= 5.29D-01 Trust test= 5.29D-01 RLast= 3.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00005 0.00119 0.00337 0.00398 Eigenvalues --- 0.00446 0.00566 0.00750 0.00770 0.01071 Eigenvalues --- 0.01377 0.01490 0.01620 0.01779 0.01816 Eigenvalues --- 0.01914 0.01930 0.01973 0.02053 0.02074 Eigenvalues --- 0.02123 0.02138 0.02191 0.02211 0.02231 Eigenvalues --- 0.02261 0.02339 0.02376 0.02465 0.02623 Eigenvalues --- 0.02788 0.03110 0.03177 0.03308 0.04080 Eigenvalues --- 0.04443 0.04830 0.04978 0.05124 0.05283 Eigenvalues --- 0.05523 0.05613 0.05720 0.06237 0.06362 Eigenvalues --- 0.07621 0.07858 0.08100 0.08726 0.10097 Eigenvalues --- 0.10890 0.12530 0.12951 0.13548 0.13720 Eigenvalues --- 0.14486 0.14832 0.14901 0.15296 0.15493 Eigenvalues --- 0.15717 0.15746 0.15912 0.16052 0.16221 Eigenvalues --- 0.16440 0.16812 0.17936 0.19388 0.19551 Eigenvalues --- 0.20131 0.20981 0.21297 0.21579 0.21998 Eigenvalues --- 0.22292 0.22765 0.23109 0.23586 0.23837 Eigenvalues --- 0.24085 0.24788 0.25652 0.26879 0.27144 Eigenvalues --- 0.27998 0.28211 0.28651 0.29400 0.30157 Eigenvalues --- 0.30619 0.32330 0.32810 0.33471 0.33795 Eigenvalues --- 0.34289 0.34357 0.34594 0.34676 0.34897 Eigenvalues --- 0.35111 0.35356 0.35451 0.35524 0.35533 Eigenvalues --- 0.35577 0.35819 0.35834 0.36288 0.36711 Eigenvalues --- 0.36829 0.37083 0.38265 0.39044 0.40025 Eigenvalues --- 0.40771 0.42166 0.42356 0.43016 0.43392 Eigenvalues --- 0.43951 0.45426 0.46704 0.46793 0.47395 Eigenvalues --- 0.47583 0.48538 0.48704 0.49335 0.50069 Eigenvalues --- 0.51864 0.52003 0.52513 0.55252 0.58871 Eigenvalues --- 0.62491 0.64817 1.26339 Eigenvalue 1 is 1.30D-11 Eigenvector: D59 D56 D57 D62 D58 1 -0.20996 -0.20398 -0.19619 -0.19101 -0.19083 D54 D63 D55 D60 D61 1 -0.19021 0.18652 -0.18486 -0.17724 -0.17189 Eigenvalue 2 is 4.81D-05 Eigenvector: D7 D50 D48 D6 D52 1 0.30364 0.27031 0.26001 0.25957 0.25019 D5 D66 D68 D64 D18 1 0.22545 -0.18891 -0.18014 -0.17025 0.15952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 159 158 157 156 155 RFO step: Lambda=-3.59731890D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03547 0.03105 0.00728 0.58579 0.34041 Iteration 1 RMS(Cart)= 0.00004156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 -0.00001 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00001 0.00000 0.00001 2.65380 R6 1.84091 0.00000 0.00001 0.00000 0.00001 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00001 0.00000 0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 -0.00001 2.93580 R19 2.06053 0.00000 0.00000 0.00000 0.00001 2.06054 R20 2.06041 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 -0.00001 -0.00001 2.95526 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84682 0.00000 -0.00001 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 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-0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13976 0.00000 -0.00001 0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.351509D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992859 7.927245 6.676610 2 9 0 -2.008220 10.811968 2.835808 3 9 0 2.410624 9.471210 -0.001288 4 8 0 1.072976 8.393573 4.469775 5 7 0 1.117554 11.168647 5.085056 6 7 0 2.150451 10.905415 5.917302 7 7 0 2.702073 12.547899 4.464193 8 7 0 -0.511180 7.358197 6.485992 9 7 0 3.789593 4.282789 11.979391 10 6 0 3.071516 11.757045 5.506375 11 6 0 1.466672 12.143154 4.227438 12 6 0 -0.104996 10.395893 5.144847 13 6 0 -0.064652 9.168939 4.192741 14 6 0 -1.365121 8.318982 4.371642 15 6 0 -1.373246 7.103707 3.433110 16 6 0 -1.499120 7.858947 5.799877 17 6 0 -2.209180 7.235596 8.040143 18 6 0 -0.890791 7.007271 7.765114 19 6 0 2.997886 4.745136 11.269009 20 6 0 0.109877 6.429481 8.681372 21 6 0 -0.108297 6.399091 10.064155 22 6 0 0.832886 5.844425 10.916450 23 6 0 2.017662 5.317008 10.389965 24 6 0 2.251520 5.349741 9.010924 25 6 0 1.300901 5.903236 8.167526 26 6 0 0.061705 9.652647 2.750726 27 6 0 1.187184 9.326283 1.996216 28 6 0 1.312081 9.800877 0.700732 29 6 0 0.351361 10.601372 0.105459 30 6 0 -0.777135 10.933155 0.846818 31 6 0 -0.900394 10.457886 2.141117 32 1 0 4.041863 11.814034 5.978975 33 1 0 0.798866 12.522199 3.467307 34 1 0 0.906311 7.948032 5.319910 35 1 0 -2.219940 8.956319 4.135327 36 1 0 -2.757660 7.021912 8.945360 37 1 0 -1.011533 6.826278 10.485607 38 1 0 0.658300 5.826354 11.986010 39 1 0 3.170387 4.941365 8.606040 40 1 0 1.475846 5.924963 7.098394 41 1 0 1.960853 8.706593 2.429060 42 1 0 0.483672 10.955234 -0.909684 43 1 0 -1.560760 11.556319 0.432891 44 1 0 -0.945946 11.045289 4.899818 45 1 0 -0.211074 10.061029 6.177041 46 1 0 -0.493679 6.482358 3.614199 47 1 0 -2.269513 6.501838 3.599588 48 1 0 -1.364687 7.426076 2.389521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903356 0.000000 3 F 8.727874 5.419679 0.000000 4 O 4.649581 4.244083 4.789677 0.000000 5 N 5.471310 3.867402 5.515815 2.842815 0.000000 6 N 5.991635 5.176764 6.095436 3.092837 1.352332 7 N 7.660123 5.277494 5.430605 4.462332 2.190549 8 N 2.553211 5.243424 7.422032 2.765264 4.374349 9 N 9.348968 12.643176 13.128516 8.981809 10.103796 10 C 7.267288 5.816254 5.999681 4.047425 2.083672 11 C 6.607552 3.972853 5.090427 3.777973 1.344267 12 C 4.096373 3.021099 5.802249 2.419220 1.447534 13 C 4.035568 2.884140 4.879369 1.404328 2.488508 14 C 2.848837 2.997889 5.891213 2.441210 3.846196 15 C 3.717749 3.809352 5.631859 2.953377 5.045469 16 C 1.733374 4.214881 7.179067 2.944601 4.279261 17 C 1.718067 6.317905 9.539663 4.986079 5.938737 18 C 2.539662 6.326327 8.791322 4.078906 5.341649 19 C 8.191763 11.531974 12.235206 7.952733 9.112542 20 C 3.986144 7.606783 9.483361 4.745816 6.033954 21 C 4.704404 8.679411 10.821091 6.055613 7.003057 22 C 6.078710 9.901774 11.612055 6.936527 7.901489 23 C 6.760745 10.171902 11.197766 6.738422 7.949462 24 C 6.292541 9.279728 9.911195 5.592488 7.110415 25 C 4.975522 7.967003 8.982842 4.463977 6.104080 26 C 5.264973 2.373994 3.622695 2.358615 2.976940 27 C 6.429320 3.622537 2.346877 2.646032 3.597233 28 C 7.599614 4.074954 1.344734 4.030305 4.596839 29 C 7.843137 3.614800 2.351430 4.943922 5.070034 30 C 6.923251 2.342293 3.608098 4.795643 4.648436 31 C 5.599398 1.354713 4.065251 3.684865 3.639241 32 H 8.067288 6.891091 6.626712 4.774047 3.125251 33 H 6.766861 3.347149 4.892591 4.257420 2.133255 34 H 4.128510 4.781984 5.735693 0.974173 3.236069 35 H 2.848599 2.275303 6.230475 3.357355 4.115246 36 H 2.454012 7.228610 10.618509 6.048643 6.864011 37 H 4.432408 8.683233 11.343800 6.556815 7.249493 38 H 6.777495 10.756062 12.651124 7.953387 8.739232 39 H 7.115039 9.725097 9.756169 5.781484 7.442479 40 H 4.914912 7.361464 7.990943 3.628495 5.628333 41 H 6.571783 4.511273 2.587185 2.247404 3.718491 42 H 8.877322 4.500973 2.596276 5.987316 6.031936 43 H 7.362412 2.555052 4.506448 5.765063 5.382034 44 H 4.131470 2.333024 6.145334 3.360444 2.075467 45 H 3.541318 3.867490 6.737428 2.709973 2.045606 46 H 4.208559 4.652445 5.517242 2.615179 5.169217 47 H 3.467431 4.385072 6.609627 3.938035 5.954658 48 H 4.613160 3.475279 4.914419 3.347492 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261320 0.000000 8 N 4.471068 6.430060 0.000000 9 N 9.126603 11.223767 7.624448 0.000000 10 C 1.320036 1.359442 5.757189 9.913631 0.000000 11 C 2.203450 1.321396 5.648785 11.281581 2.088130 12 C 2.437897 3.601952 3.345333 9.962372 3.474719 13 C 3.300931 4.375594 2.955871 9.968028 4.273112 14 C 4.630113 5.868080 2.474429 10.036921 5.726399 15 C 5.748100 6.878269 3.182454 10.375520 6.760762 16 C 4.755432 6.435864 1.302893 8.885144 6.014319 17 C 6.081152 8.070216 2.305129 7.760284 7.399273 18 C 5.278171 7.382635 1.379640 6.862137 6.584993 19 C 8.204142 10.357420 6.482198 1.159830 9.076356 20 C 5.642518 7.870141 2.463315 5.387534 6.872762 21 C 6.527272 8.778701 3.726319 4.831191 7.719601 22 C 7.234713 9.490102 4.871034 3.508656 8.321025 23 C 7.159095 9.373846 5.079616 2.595308 8.150714 24 C 6.359735 8.525799 4.247551 3.509394 7.349001 25 C 5.550409 7.734953 2.868467 4.832158 6.669624 26 C 3.994934 4.276681 4.420962 11.309323 4.591412 27 C 4.335488 4.331813 5.188052 11.483603 4.666961 28 C 5.397729 4.862288 6.539128 12.798262 5.478724 29 C 6.091527 5.321032 7.209255 13.882946 6.156681 30 C 5.855027 5.272350 6.682165 13.748328 6.099375 31 C 4.875194 4.768921 5.351402 12.526749 5.365524 32 H 2.099245 2.151316 6.390755 9.632667 1.080820 33 H 3.231602 2.148637 6.123364 12.218343 3.147729 34 H 3.263568 5.011565 1.927935 8.129946 4.385369 35 H 5.106342 6.101951 3.316547 10.930952 6.141934 36 H 6.952718 8.968058 3.347873 7.718462 8.259988 37 H 6.892526 9.098640 4.065737 5.634850 8.110272 38 H 8.053111 10.292420 5.827901 3.491079 9.109467 39 H 6.621138 8.673729 4.887700 3.492368 7.488070 40 H 5.162846 7.232284 2.525365 5.645732 6.252509 41 H 4.127784 4.409853 4.938402 10.682844 4.473108 42 H 7.027686 6.027971 8.283986 14.885526 6.964599 43 H 6.653986 5.950325 7.440824 14.657836 6.873027 44 H 3.262287 3.969338 4.037279 10.875527 4.124865 45 H 2.521360 4.195807 2.736935 9.113762 3.755218 46 H 5.644391 6.908408 3.002431 9.651992 6.641782 47 H 6.655778 7.875218 3.486604 10.576296 7.731729 48 H 6.075133 6.861185 4.184991 11.331922 6.939162 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345461 1.553561 0.000000 14 C 4.760686 2.549376 1.563857 0.000000 15 C 5.838846 3.921352 2.560203 1.535514 0.000000 16 C 5.442694 2.967952 2.521242 1.506468 2.487533 17 C 7.220300 4.774705 4.810334 3.917150 4.684116 18 C 6.667089 4.355000 4.256426 3.668955 4.359854 19 C 10.327585 8.891810 8.889474 8.909651 9.277444 20 C 7.370514 5.318421 5.261454 4.931492 5.495316 21 C 8.339187 6.338298 6.492108 6.137613 6.787293 22 C 9.209698 7.409917 7.554219 7.334111 7.902733 23 C 9.212850 7.603421 7.588082 7.528299 7.942820 24 C 8.345549 6.779629 6.570070 6.589342 6.879487 25 C 7.381622 5.594381 5.322449 5.229937 5.568383 26 C 3.218266 2.512374 1.526220 2.538082 3.003636 27 C 3.604334 3.567587 2.533095 3.629264 3.682433 28 C 4.236486 4.702373 3.806425 4.779017 4.685253 29 C 4.540014 5.064180 4.350955 5.133802 5.126518 30 C 4.234071 4.383318 3.849063 4.427641 4.659283 31 C 3.577131 3.107877 2.563008 3.125079 3.625376 32 H 3.131743 4.461315 5.201022 6.635840 7.615249 33 H 1.080481 2.855221 3.537834 4.813282 5.837748 34 H 4.371103 2.654319 1.924550 2.489220 3.077220 35 H 4.873962 2.750362 2.166511 1.092136 2.154570 36 H 8.144377 5.732736 5.869361 4.953832 5.684030 37 H 8.577607 6.487502 6.781210 6.303472 7.067215 38 H 10.037473 8.262252 8.510616 8.263536 8.883182 39 H 8.598870 7.242918 6.914844 7.064648 7.216615 40 H 6.848968 5.128803 4.619451 4.608426 4.789684 41 H 3.910029 3.807488 2.725253 3.871171 3.833220 42 H 5.363530 6.108743 5.433806 6.185487 6.094445 43 H 4.889611 5.066396 4.698339 5.102193 5.372357 44 H 2.734616 1.090390 2.190280 2.808457 4.227280 45 H 3.309234 1.090326 2.180531 2.761525 4.198281 46 H 6.021930 4.220156 2.781455 2.169405 1.092020 47 H 6.795419 4.715573 3.510935 2.171637 1.092362 48 H 5.800461 4.242459 2.824758 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365987 0.000000 19 C 7.735004 6.613736 5.702311 0.000000 20 C 3.596562 2.537523 1.474689 4.227704 0.000000 21 C 4.716952 3.034810 2.503551 3.719626 1.400219 22 C 5.972928 4.411651 3.775473 2.453560 2.420869 23 C 6.316496 5.202772 4.266842 1.435477 2.792227 24 C 5.538433 4.939303 3.764781 2.453886 2.420966 25 C 4.155801 3.756604 2.486834 3.720235 1.399824 26 C 3.866634 6.243155 5.748856 10.259921 6.750088 27 C 4.882329 7.241223 6.555606 10.500011 7.365009 28 C 6.138015 8.535040 7.909638 11.836002 8.746555 29 C 6.585710 8.991331 8.551656 12.881167 9.539878 30 C 5.874079 8.213806 7.955394 12.695055 9.080203 31 C 4.527636 6.847962 6.598195 11.452097 7.747492 32 H 6.810087 8.017858 7.115218 8.890650 7.194225 33 H 5.698030 7.609687 7.193088 11.233208 8.048751 34 H 2.454466 4.196846 3.177048 7.072837 3.773557 35 H 2.120032 4.267153 4.329062 9.790260 5.699078 36 H 3.489787 1.079772 2.208708 6.611306 2.939972 37 H 4.822884 2.753578 2.729179 4.584791 2.161082 38 H 6.859602 5.077231 4.648679 2.675217 3.403699 39 H 6.179897 5.875668 4.633389 2.675755 3.403951 40 H 3.778473 4.022942 2.686425 4.593760 2.150866 41 H 4.904317 7.144037 6.284349 9.742345 6.906718 42 H 7.650925 10.059153 9.629521 13.899897 10.611810 43 H 6.517583 8.772649 8.654720 13.586571 9.854589 44 H 3.356916 5.096191 4.951621 9.788378 6.059753 45 H 2.578853 3.930222 3.508479 8.030210 4.422988 46 H 2.771840 4.806172 4.202776 8.590988 5.103265 47 H 2.697502 4.501174 4.416779 9.468448 5.611707 48 H 3.440345 5.716553 5.412668 10.250112 6.538725 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789116 2.426574 1.399112 0.000000 25 C 2.414314 2.789100 2.407622 1.386129 0.000000 26 C 8.006296 9.043026 8.998973 7.905718 6.703388 27 C 8.679767 9.582245 9.339111 8.133377 7.057992 28 C 10.062967 10.965584 10.699727 9.473883 8.422870 29 C 10.818783 11.821080 11.682129 10.511781 9.379288 30 C 10.293899 11.396702 11.420317 10.344075 9.122010 31 C 8.937324 10.064529 10.148260 9.122607 7.868173 32 H 7.951989 8.385250 8.109597 7.361054 6.873148 33 H 9.046203 10.004177 10.065955 9.180744 8.133558 34 H 5.092790 5.979282 5.819180 4.710021 3.527862 35 H 6.793339 8.061468 8.385843 7.534774 6.162489 36 H 2.942572 4.261888 5.272313 5.281320 4.281165 37 H 1.084410 2.133435 3.385716 3.873290 3.401890 38 H 2.146911 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156912 1.083982 2.147666 40 H 3.395592 3.872652 3.390813 2.142504 1.083569 41 H 8.240183 9.027740 8.652660 7.394179 6.420618 42 H 11.896806 12.887969 12.721037 11.531058 10.420474 43 H 11.021247 12.176217 12.283217 11.253343 9.998551 44 H 6.997084 8.149423 8.469823 7.717788 6.493608 45 H 5.341348 6.428965 6.724710 6.024243 4.851324 46 H 6.461995 7.449134 7.319554 6.159836 4.928355 47 H 6.817040 7.974555 8.117445 7.144902 5.828570 48 H 7.844311 8.946477 8.938431 7.825030 6.542915 26 27 28 29 30 26 C 0.000000 27 C 1.393737 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825140 2.428871 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390394 0.000000 31 C 1.394872 2.378971 2.720555 2.394031 1.384298 32 H 5.561910 5.495495 6.274102 7.041914 7.094908 33 H 3.048151 3.539601 3.914450 3.897674 3.446128 34 H 3.196838 3.609072 4.993444 5.876962 5.635023 35 H 2.758241 4.039946 4.998489 5.055455 4.099250 36 H 7.296785 8.316400 9.605172 10.031071 9.209054 37 H 8.304733 9.118889 10.487669 11.129074 10.479868 38 H 10.014336 10.598359 11.982561 12.807908 12.337807 39 H 8.132944 8.176208 9.463723 10.594455 10.568348 40 H 5.898952 6.138772 7.481952 8.487309 8.321063 41 H 2.145985 1.081634 2.146038 3.402907 3.867511 42 H 3.908118 3.404800 2.147612 1.083161 2.162272 43 H 3.410090 3.868881 3.377355 2.162253 1.083392 44 H 2.751983 3.992008 4.927431 4.986577 4.058063 45 H 3.461332 4.469259 5.690136 6.121472 5.430682 46 H 3.332382 3.678461 4.770915 5.476461 5.248651 47 H 4.010329 4.743105 5.666996 5.990334 5.426003 48 H 2.668835 3.205857 3.956864 4.271330 3.876177 31 32 33 34 35 31 C 0.000000 32 H 6.402671 0.000000 33 H 2.984569 4.162572 0.000000 34 H 4.434893 5.021157 4.936262 0.000000 35 H 2.823611 7.125710 4.719633 3.491894 0.000000 36 H 7.845577 8.831612 8.538799 5.237009 5.212244 37 H 9.101179 8.409771 9.218330 5.623245 6.806128 38 H 10.991021 9.131554 10.836162 6.999995 8.928280 39 H 9.423295 7.409083 9.460430 4.996473 8.072345 40 H 7.125202 6.520636 7.560861 2.753214 5.623853 41 H 3.366998 5.156422 4.121531 3.169304 4.522470 42 H 3.386794 7.800761 4.659696 6.930347 6.062781 43 H 2.135573 7.887638 3.963386 6.556608 4.571930 44 H 2.820913 5.160793 2.697724 3.633226 2.563455 45 H 4.113556 4.604316 3.797367 2.539287 3.069939 46 H 4.259133 7.388509 6.178343 2.649079 3.061379 47 H 4.433051 8.585707 6.758490 3.890609 2.512758 48 H 3.077197 7.833845 5.640305 3.743934 2.474053 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726912 2.457519 0.000000 39 H 6.291705 4.957229 4.303253 0.000000 40 H 4.747331 4.297980 4.956501 2.472232 0.000000 41 H 8.219773 8.790826 10.066167 7.334507 5.456682 42 H 11.095005 12.212148 13.879295 11.572988 9.508803 43 H 9.718824 11.123490 13.085537 11.530035 9.239159 44 H 5.986341 7.000386 8.945670 8.242461 6.075899 45 H 4.835795 5.446842 7.241022 6.598884 4.560880 46 H 5.817044 6.899471 8.476120 6.381106 4.040956 47 H 5.393147 7.007498 8.908448 7.555934 5.157726 48 H 6.714368 8.125951 9.937011 8.086148 5.700478 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950493 2.518633 0.000000 44 H 4.474776 5.983496 4.537905 0.000000 45 H 4.538626 7.176625 6.087101 1.772034 0.000000 46 H 3.518026 6.436408 6.083129 4.762111 4.410772 47 H 4.911932 6.909870 6.006503 4.907686 4.852657 48 H 3.563776 5.172633 4.574467 4.424436 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319506 0.0729769 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 3126.4907470451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4482914099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000064 0.000000 0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3667 3577. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000068 0.000001203 -0.000000383 2 9 0.000000231 0.000001877 0.000001253 3 9 -0.000000957 -0.000000567 -0.000000945 4 8 -0.000000544 -0.000000937 -0.000000257 5 7 0.000002252 -0.000000961 0.000000012 6 7 0.000001652 -0.000000305 -0.000000486 7 7 0.000001811 -0.000001736 -0.000000298 8 7 -0.000000999 0.000000575 0.000000015 9 7 -0.000000604 -0.000003011 -0.000002279 10 6 0.000003977 -0.000002158 0.000001374 11 6 0.000000129 -0.000000278 -0.000001177 12 6 -0.000000895 0.000000503 0.000000357 13 6 0.000001114 0.000001493 -0.000000511 14 6 -0.000001071 0.000000801 0.000001519 15 6 -0.000001197 0.000001676 0.000000563 16 6 -0.000000924 0.000002060 0.000000957 17 6 0.000000507 0.000001732 0.000001951 18 6 0.000000320 0.000000108 -0.000001226 19 6 0.000001398 -0.000003006 -0.000001207 20 6 -0.000000358 -0.000000482 -0.000000221 21 6 -0.000000002 -0.000000580 0.000000531 22 6 0.000000305 -0.000001535 -0.000000280 23 6 -0.000000811 -0.000001220 -0.000002116 24 6 -0.000000190 -0.000001551 -0.000000552 25 6 0.000000242 -0.000001610 -0.000000820 26 6 0.000000621 -0.000000692 0.000000141 27 6 -0.000001575 0.000000119 0.000000923 28 6 -0.000001226 0.000000480 0.000000261 29 6 -0.000000547 0.000000563 -0.000000382 30 6 -0.000000659 0.000001436 0.000001817 31 6 0.000000076 0.000001941 -0.000000024 32 1 0.000002013 -0.000002301 -0.000001295 33 1 0.000001701 0.000000266 0.000000662 34 1 0.000000222 -0.000000328 -0.000000680 35 1 -0.000000769 0.000001206 0.000001119 36 1 0.000000243 0.000001613 0.000001076 37 1 0.000000939 0.000000353 0.000000329 38 1 0.000000848 -0.000001222 -0.000000514 39 1 -0.000001259 -0.000002135 -0.000001666 40 1 -0.000001039 -0.000000884 -0.000000771 41 1 -0.000001255 -0.000000353 -0.000000666 42 1 -0.000001148 0.000000754 0.000000202 43 1 -0.000000011 0.000001851 0.000001070 44 1 0.000001887 0.000000885 0.000001063 45 1 0.000001681 0.000000174 0.000000276 46 1 -0.000002142 0.000000785 -0.000000103 47 1 -0.000001990 0.000001845 0.000000740 48 1 -0.000001929 0.000001553 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003977 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001432 RMS 0.000000374 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 DE= -3.58D-10 DEPred=-5.35D-10 R= 6.70D-01 Trust test= 6.70D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00020 0.00222 0.00424 0.00526 Eigenvalues --- 0.00647 0.00798 0.01105 0.01251 0.01404 Eigenvalues --- 0.01582 0.01589 0.01739 0.01805 0.01862 Eigenvalues --- 0.01940 0.02010 0.02017 0.02085 0.02127 Eigenvalues --- 0.02160 0.02173 0.02209 0.02214 0.02247 Eigenvalues --- 0.02353 0.02360 0.02467 0.02656 0.02763 Eigenvalues --- 0.03055 0.03204 0.03864 0.04177 0.04584 Eigenvalues --- 0.04872 0.04905 0.04975 0.05322 0.05419 Eigenvalues --- 0.05524 0.05634 0.05932 0.06559 0.06887 Eigenvalues --- 0.07546 0.07813 0.08300 0.08661 0.10472 Eigenvalues --- 0.11695 0.12425 0.13006 0.13758 0.14186 Eigenvalues --- 0.14747 0.14813 0.14921 0.15335 0.15468 Eigenvalues --- 0.15729 0.15770 0.15926 0.16088 0.16413 Eigenvalues --- 0.17040 0.17651 0.18265 0.19590 0.19922 Eigenvalues --- 0.20134 0.20874 0.21471 0.21705 0.22045 Eigenvalues --- 0.22483 0.22733 0.23128 0.23476 0.23750 Eigenvalues --- 0.24274 0.24839 0.25796 0.26891 0.27618 Eigenvalues --- 0.28570 0.28616 0.28998 0.29907 0.30382 Eigenvalues --- 0.30947 0.32110 0.33323 0.33488 0.34279 Eigenvalues --- 0.34315 0.34373 0.34584 0.34807 0.35027 Eigenvalues --- 0.35245 0.35438 0.35503 0.35569 0.35600 Eigenvalues --- 0.35641 0.35759 0.36217 0.36398 0.36566 Eigenvalues --- 0.37267 0.37571 0.38676 0.39303 0.39972 Eigenvalues --- 0.40950 0.41465 0.42547 0.42861 0.43684 Eigenvalues --- 0.44156 0.45574 0.46161 0.46713 0.47363 Eigenvalues --- 0.47624 0.48408 0.48905 0.49668 0.49929 Eigenvalues --- 0.51262 0.52259 0.52665 0.54296 0.58585 Eigenvalues --- 0.62109 0.65647 1.26364 Eigenvalue 1 is 1.61D-10 Eigenvector: D60 D62 D61 D19 D7 1 -0.20588 -0.20521 -0.20218 0.19860 0.19566 D6 D5 D18 D17 D35 1 0.18899 0.17979 0.17409 0.16604 -0.16378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 160 159 158 157 156 RFO step: Lambda=-7.57897026D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.22137 -0.05283 -0.00936 0.00982 1.27374 Iteration 1 RMS(Cart)= 0.00021586 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 3.27560 0.00000 0.00000 0.00000 -0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00003 0.00003 3.24671 R3 2.56004 0.00000 0.00000 0.00001 0.00001 2.56005 R4 2.54118 0.00000 0.00000 0.00001 0.00001 2.54119 R5 2.65380 0.00000 0.00000 0.00002 0.00002 2.65381 R6 1.84092 0.00000 0.00000 -0.00001 -0.00001 1.84091 R7 2.55554 0.00000 0.00000 -0.00001 -0.00001 2.55553 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54028 R9 2.73544 0.00000 0.00000 -0.00001 -0.00001 2.73543 R10 2.49451 0.00000 0.00000 0.00001 0.00001 2.49451 R11 2.56897 0.00000 0.00000 -0.00002 -0.00001 2.56896 R12 2.49708 0.00000 0.00000 0.00001 0.00001 2.49709 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 -0.00001 -0.00001 2.04244 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04183 R18 2.93580 0.00000 0.00000 0.00002 0.00002 2.93582 R19 2.06054 0.00000 0.00000 0.00004 0.00004 2.06058 R20 2.06042 0.00000 0.00000 -0.00001 -0.00001 2.06041 R21 2.95526 0.00000 0.00001 -0.00001 0.00000 2.95526 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88416 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 -0.00001 -0.00002 2.84679 R25 2.06384 0.00000 0.00000 0.00001 0.00001 2.06385 R26 2.06362 0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00002 0.00002 2.06412 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00001 0.00001 2.04048 R31 2.78676 0.00000 0.00000 -0.00001 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64602 R34 2.64528 0.00000 0.00000 0.00001 0.00001 2.64530 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 -0.00001 -0.00001 2.64496 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04822 R39 2.64394 0.00000 0.00000 -0.00002 -0.00002 2.64392 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00001 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00001 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00002 0.00002 2.63594 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 -0.00001 -0.00001 2.04731 A1 1.56328 0.00000 0.00000 -0.00001 -0.00001 1.56326 A2 1.86093 0.00000 0.00000 0.00003 0.00004 1.86096 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11267 0.00000 0.00000 -0.00001 -0.00001 2.11267 A5 2.25583 0.00000 0.00000 0.00000 -0.00001 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00001 0.00002 1.78571 A8 1.95774 0.00000 0.00000 0.00003 0.00003 1.95777 A9 2.00904 0.00000 0.00000 -0.00001 -0.00001 2.00902 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00001 0.00001 2.15141 A12 1.92895 0.00000 0.00000 -0.00002 -0.00002 1.92893 A13 2.14436 0.00000 0.00000 0.00001 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20985 A15 1.95451 0.00000 0.00000 0.00001 0.00001 1.95452 A16 1.90091 0.00000 0.00000 -0.00001 -0.00002 1.90089 A17 1.86004 0.00000 0.00000 -0.00002 -0.00002 1.86002 A18 1.93122 0.00000 0.00001 0.00002 0.00002 1.93124 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89717 0.00000 0.00000 0.00000 0.00001 1.89718 A21 1.91366 0.00000 0.00000 0.00004 0.00004 1.91370 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86953 0.00000 0.00000 -0.00002 -0.00003 1.86950 A24 1.91509 0.00000 0.00000 -0.00002 -0.00002 1.91507 A25 1.90804 0.00000 0.00000 -0.00002 -0.00002 1.90803 A26 1.92750 0.00000 0.00000 0.00001 0.00002 1.92751 A27 1.94403 0.00000 0.00000 -0.00001 -0.00002 1.94402 A28 1.92665 0.00000 0.00000 0.00000 0.00001 1.92666 A29 1.88489 0.00000 0.00001 -0.00002 -0.00001 1.88488 A30 1.91486 0.00000 0.00000 0.00004 0.00004 1.91490 A31 1.90230 0.00000 0.00000 -0.00002 -0.00002 1.90228 A32 1.88991 0.00000 0.00000 0.00001 0.00000 1.88992 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 -0.00001 -0.00001 1.92543 A35 1.92874 0.00000 0.00000 0.00001 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00001 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00001 0.00001 2.14618 A41 2.15218 0.00000 0.00000 -0.00001 -0.00001 2.15217 A42 1.92596 0.00000 0.00000 0.00001 0.00001 1.92597 A43 2.10983 0.00000 0.00000 -0.00002 -0.00002 2.10981 A44 2.24717 0.00000 0.00000 0.00000 0.00001 2.24718 A45 1.99294 0.00000 0.00000 -0.00003 -0.00003 1.99292 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00003 0.00003 2.20848 A48 2.11339 0.00000 0.00001 -0.00002 -0.00001 2.11338 A49 2.09043 0.00000 0.00000 0.00002 0.00002 2.09045 A50 2.07936 0.00000 0.00000 -0.00001 -0.00001 2.07935 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00001 2.10023 A53 2.07649 0.00000 0.00000 -0.00001 -0.00001 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00001 0.00001 2.09932 A56 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09297 0.00000 -0.00001 0.00001 0.00001 2.09298 A59 2.09836 0.00000 0.00000 0.00001 0.00001 2.09836 A60 2.08798 0.00000 0.00000 -0.00001 -0.00001 2.08798 A61 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A62 2.09961 0.00000 0.00000 0.00001 0.00001 2.09962 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A64 2.08520 0.00000 0.00000 0.00001 0.00001 2.08521 A65 2.09166 0.00000 0.00000 -0.00001 -0.00001 2.09165 A66 2.09917 0.00000 0.00000 -0.00001 -0.00001 2.09916 A67 2.13978 0.00000 0.00000 0.00002 0.00002 2.13980 A68 2.04381 0.00000 0.00000 -0.00001 -0.00001 2.04380 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00001 2.08878 A71 2.10135 0.00000 0.00000 -0.00001 -0.00001 2.10134 A72 2.06901 0.00000 0.00000 -0.00001 -0.00001 2.06900 A73 2.07601 0.00000 0.00000 0.00000 0.00001 2.07602 A74 2.13816 0.00000 0.00000 0.00001 0.00001 2.13817 A75 2.06208 0.00000 0.00000 -0.00001 -0.00001 2.06208 A76 2.10239 0.00000 0.00000 0.00001 0.00001 2.10241 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11870 A78 2.08160 0.00000 0.00000 0.00001 0.00001 2.08161 A79 2.11835 0.00000 0.00000 0.00000 -0.00001 2.11834 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.08382 0.00000 0.00000 -0.00001 -0.00001 2.08381 A82 2.05165 0.00000 0.00000 0.00001 0.00001 2.05166 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00001 0.00000 3.14141 A85 3.14199 0.00000 0.00000 -0.00002 -0.00002 3.14198 D1 0.00021 0.00000 0.00001 0.00001 0.00002 0.00024 D2 3.12769 0.00000 0.00000 0.00008 0.00008 3.12777 D3 0.00810 0.00000 -0.00001 -0.00003 -0.00004 0.00806 D4 -3.11298 0.00000 -0.00001 -0.00003 -0.00004 -3.11302 D5 1.26203 0.00000 0.00000 -0.00001 -0.00002 1.26201 D6 -0.85160 0.00000 0.00000 -0.00002 -0.00002 -0.85162 D7 -2.95250 0.00000 0.00000 -0.00003 -0.00003 -2.95253 D8 0.00515 0.00000 0.00000 -0.00001 -0.00001 0.00515 D9 3.08652 0.00000 0.00000 -0.00002 -0.00002 3.08650 D10 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D11 -3.14045 0.00000 0.00001 -0.00001 0.00000 -3.14045 D12 -3.08115 0.00000 0.00000 0.00001 0.00001 -3.08114 D13 0.06779 0.00000 0.00000 0.00001 0.00001 0.06780 D14 -1.58404 0.00000 -0.00002 0.00001 -0.00001 -1.58405 D15 2.55748 0.00000 -0.00003 -0.00001 -0.00003 2.55745 D16 0.51367 0.00000 -0.00003 0.00001 -0.00002 0.51365 D17 1.48426 0.00000 -0.00002 0.00000 -0.00002 1.48424 D18 -0.65741 0.00000 -0.00002 -0.00002 -0.00004 -0.65745 D19 -2.70122 0.00000 -0.00002 -0.00001 -0.00003 -2.70125 D20 -0.00263 0.00000 0.00000 0.00001 0.00001 -0.00262 D21 3.13200 0.00000 0.00000 0.00009 0.00009 3.13209 D22 -0.00091 0.00000 0.00000 -0.00001 -0.00001 -0.00092 D23 -3.13541 0.00000 0.00000 -0.00009 -0.00009 -3.13550 D24 0.00422 0.00000 0.00000 0.00001 0.00000 0.00423 D25 3.13813 0.00000 -0.00001 0.00002 0.00001 3.13813 D26 -0.00848 0.00000 0.00000 0.00001 0.00000 -0.00848 D27 -3.13590 0.00000 0.00001 -0.00006 -0.00005 -3.13595 D28 0.01513 0.00000 -0.00001 -0.00003 -0.00004 0.01509 D29 -3.13636 0.00000 0.00000 0.00007 0.00007 -3.13629 D30 0.95119 0.00000 0.00000 -0.00006 -0.00006 0.95113 D31 3.07345 0.00000 -0.00001 -0.00003 -0.00004 3.07341 D32 -1.09345 0.00000 0.00000 -0.00004 -0.00004 -1.09350 D33 3.07556 0.00000 0.00000 -0.00005 -0.00006 3.07550 D34 -1.08537 0.00000 -0.00001 -0.00003 -0.00003 -1.08540 D35 1.03091 0.00000 0.00000 -0.00004 -0.00004 1.03087 D36 -1.11245 0.00000 0.00000 -0.00004 -0.00004 -1.11248 D37 1.00981 0.00000 0.00000 -0.00002 -0.00001 1.00980 D38 3.12609 0.00000 0.00001 -0.00002 -0.00002 3.12607 D39 -1.04170 0.00000 0.00000 -0.00004 -0.00003 -1.04173 D40 1.09008 0.00000 0.00000 0.00001 0.00001 1.09009 D41 -3.13001 0.00000 0.00000 0.00001 0.00001 -3.12999 D42 3.12871 0.00000 0.00000 -0.00008 -0.00007 3.12864 D43 -1.02269 0.00000 0.00000 -0.00003 -0.00003 -1.02272 D44 1.04040 0.00000 0.00000 -0.00003 -0.00003 1.04038 D45 1.02418 0.00000 0.00000 -0.00005 -0.00005 1.02413 D46 -3.12722 0.00000 0.00000 0.00000 -0.00001 -3.12723 D47 -1.06413 0.00000 0.00000 0.00000 0.00000 -1.06413 D48 -0.02906 0.00000 -0.00002 -0.00020 -0.00022 -0.02928 D49 -3.13860 0.00000 -0.00001 -0.00010 -0.00012 -3.13872 D50 2.04324 0.00000 -0.00002 -0.00018 -0.00020 2.04304 D51 -1.06630 0.00000 -0.00001 -0.00008 -0.00010 -1.06640 D52 -2.13120 0.00000 -0.00002 -0.00021 -0.00023 -2.13143 D53 1.04244 0.00000 -0.00001 -0.00012 -0.00012 1.04232 D54 1.00679 0.00000 -0.00001 -0.00004 -0.00006 1.00673 D55 3.10333 0.00000 -0.00001 -0.00005 -0.00006 3.10327 D56 -1.08920 0.00000 -0.00001 -0.00006 -0.00007 -1.08927 D57 -1.13179 0.00000 -0.00001 -0.00007 -0.00008 -1.13187 D58 0.96476 0.00000 -0.00001 -0.00007 -0.00009 0.96467 D59 3.05540 0.00000 -0.00001 -0.00008 -0.00009 3.05531 D60 3.08474 0.00000 -0.00001 -0.00008 -0.00009 3.08465 D61 -1.10190 0.00000 -0.00001 -0.00009 -0.00010 -1.10200 D62 0.98875 0.00000 -0.00001 -0.00010 -0.00011 0.98865 D63 2.36958 0.00000 0.00001 0.00004 0.00006 2.36964 D64 -0.78747 0.00000 0.00000 0.00012 0.00012 -0.78736 D65 -1.76474 0.00000 0.00001 0.00006 0.00007 -1.76468 D66 1.36139 0.00000 0.00000 0.00013 0.00013 1.36151 D67 0.30957 0.00000 0.00001 0.00006 0.00006 0.30963 D68 -2.84749 0.00000 -0.00001 0.00013 0.00012 -2.84737 D69 -0.01467 0.00000 0.00002 0.00004 0.00006 -0.01461 D70 3.13767 0.00000 0.00001 -0.00007 -0.00006 3.13761 D71 3.10435 0.00000 0.00001 0.00004 0.00005 3.10440 D72 -0.02650 0.00000 0.00000 -0.00007 -0.00006 -0.02656 D73 2.83202 0.00000 0.00003 -0.00011 -0.00008 2.83194 D74 -0.30741 0.00000 0.00003 -0.00007 -0.00004 -0.30745 D75 -0.32081 0.00000 0.00003 0.00001 0.00004 -0.32077 D76 2.82294 0.00000 0.00004 0.00005 0.00009 2.82303 D77 3.13245 0.00000 0.00001 0.00005 0.00006 3.13251 D78 -0.02776 0.00000 0.00000 0.00009 0.00009 -0.02767 D79 -0.01129 0.00000 0.00000 0.00001 0.00002 -0.01127 D80 3.11168 0.00000 0.00000 0.00005 0.00005 3.11173 D81 -3.13609 0.00000 -0.00001 -0.00005 -0.00006 -3.13615 D82 -0.00092 0.00000 -0.00001 -0.00003 -0.00004 -0.00096 D83 0.00763 0.00000 -0.00001 -0.00001 -0.00002 0.00761 D84 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13918 0.00000 0.00000 0.00005 0.00005 3.13923 D87 -3.11595 0.00000 0.00001 -0.00004 -0.00003 -3.11598 D88 0.01596 0.00000 0.00001 0.00001 0.00001 0.01598 D89 3.13809 0.00000 -0.00001 0.00005 0.00004 3.13813 D90 0.00049 0.00000 -0.00001 -0.00001 -0.00002 0.00047 D91 0.00616 0.00000 0.00000 0.00000 -0.00001 0.00616 D92 -3.13144 0.00000 0.00000 -0.00006 -0.00006 -3.13150 D93 3.14149 0.00000 0.00000 -0.00004 -0.00004 3.14145 D94 0.00301 0.00000 0.00000 -0.00006 -0.00005 0.00295 D95 -0.00409 0.00000 0.00000 0.00001 0.00002 -0.00408 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D98 -3.13517 0.00000 0.00000 -0.00002 -0.00002 -3.13519 D99 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D100 0.00331 0.00000 0.00000 -0.00001 -0.00001 0.00330 D101 -3.10955 0.00000 0.00000 0.00006 0.00006 -3.10949 D102 0.02705 0.00000 0.00000 0.00006 0.00006 0.02711 D103 0.00172 0.00000 -0.00001 -0.00003 -0.00004 0.00168 D104 3.13831 0.00000 -0.00001 -0.00004 -0.00004 3.13827 D105 -0.02231 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00001 -0.00004 -0.00004 3.10852 D107 -3.13281 0.00000 0.00001 0.00009 0.00010 -3.13270 D108 -0.00194 0.00000 0.00002 0.00005 0.00007 -0.00188 D109 3.13925 0.00000 0.00000 0.00005 0.00005 3.13929 D110 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D111 0.00269 0.00000 0.00000 0.00005 0.00005 0.00273 D112 -3.13693 0.00000 -0.00001 -0.00001 -0.00001 -3.13694 D113 -3.14047 0.00000 0.00001 -0.00002 -0.00002 -3.14049 D114 0.00052 0.00000 0.00001 -0.00002 -0.00002 0.00051 D115 -0.00087 0.00000 0.00001 0.00003 0.00005 -0.00082 D116 3.14013 0.00000 0.00001 0.00004 0.00005 3.14018 D117 0.00068 0.00000 -0.00001 -0.00001 -0.00002 0.00065 D118 3.14117 0.00000 0.00000 -0.00003 -0.00003 3.14114 D119 -3.14032 0.00000 -0.00001 -0.00002 -0.00002 -3.14034 D120 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D121 3.13180 0.00000 0.00000 -0.00007 -0.00007 3.13173 D122 0.00075 0.00000 -0.00001 -0.00003 -0.00004 0.00071 D123 -0.00872 0.00000 0.00000 -0.00006 -0.00006 -0.00878 D124 -3.13977 0.00000 -0.00001 -0.00002 -0.00003 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001017 0.000006 NO RMS Displacement 0.000216 0.000004 NO Predicted change in Energy=-3.532861D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992989 7.927145 6.676577 2 9 0 -2.008316 10.811838 2.835745 3 9 0 2.410841 9.471535 -0.001098 4 8 0 1.072867 8.393364 4.469689 5 7 0 1.117589 11.168426 5.085158 6 7 0 2.150419 10.905096 5.917448 7 7 0 2.702237 12.547554 4.464406 8 7 0 -0.511315 7.358123 6.485925 9 7 0 3.789834 4.283327 11.979377 10 6 0 3.071580 11.756656 5.506580 11 6 0 1.466809 12.142917 4.227575 12 6 0 -0.105013 10.395758 5.144871 13 6 0 -0.064727 9.168821 4.192725 14 6 0 -1.365256 8.318952 4.371618 15 6 0 -1.373498 7.103757 3.432981 16 6 0 -1.499264 7.858861 5.799825 17 6 0 -2.209250 7.235533 8.040118 18 6 0 -0.890875 7.007179 7.765059 19 6 0 2.998079 4.745565 11.268980 20 6 0 0.109859 6.429482 8.681303 21 6 0 -0.108258 6.399183 10.064091 22 6 0 0.833006 5.844670 10.916392 23 6 0 2.017804 5.317320 10.389908 24 6 0 2.251609 5.349941 9.010866 25 6 0 1.300910 5.903282 8.167459 26 6 0 0.061661 9.652590 2.750722 27 6 0 1.187245 9.326399 1.996291 28 6 0 1.312213 9.801095 0.700851 29 6 0 0.351462 10.601516 0.105529 30 6 0 -0.777119 10.933161 0.846821 31 6 0 -0.900444 10.457818 2.141086 32 1 0 4.041932 11.813499 5.979173 33 1 0 0.799068 12.522033 3.467414 34 1 0 0.906238 7.947792 5.319808 35 1 0 -2.220034 8.956374 4.135344 36 1 0 -2.757715 7.021895 8.945358 37 1 0 -1.011528 6.826292 10.485547 38 1 0 0.658451 5.826626 11.985960 39 1 0 3.170493 4.941612 8.605993 40 1 0 1.475828 5.924939 7.098318 41 1 0 1.960941 8.706765 2.429155 42 1 0 0.483807 10.955428 -0.909592 43 1 0 -1.560757 11.556283 0.432865 44 1 0 -0.945914 11.045250 4.899845 45 1 0 -0.211131 10.060869 6.177049 46 1 0 -0.493940 6.482363 3.613942 47 1 0 -2.269774 6.501906 3.599494 48 1 0 -1.365027 7.426215 2.389410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727993 5.419690 0.000000 4 O 4.649613 4.244111 4.789631 0.000000 5 N 5.471323 3.867596 5.515609 2.842846 0.000000 6 N 5.991588 5.176937 6.095252 3.092883 1.352326 7 N 7.660123 5.277742 5.430242 4.462305 2.190533 8 N 2.553202 5.243375 7.422060 2.765242 4.374230 9 N 9.348999 12.643022 13.128249 8.981633 10.103254 10 C 7.267259 5.816475 5.999406 4.047435 2.083672 11 C 6.607583 3.973092 5.090103 3.777957 1.344260 12 C 4.096410 3.021217 5.802130 2.419267 1.447529 13 C 4.035592 2.884170 4.879367 1.404338 2.488520 14 C 2.848836 2.997818 5.891349 2.441229 3.846188 15 C 3.717745 3.809141 5.632095 2.953397 5.045468 16 C 1.733371 4.214852 7.179160 2.944624 4.279239 17 C 1.718085 6.317898 9.539712 4.986064 5.938628 18 C 2.539688 6.326314 8.791335 4.078879 5.341515 19 C 8.191795 11.531831 12.234962 7.952562 9.112027 20 C 3.986174 7.606725 9.483285 4.745726 6.033686 21 C 4.704422 8.679328 10.820963 6.055506 7.002725 22 C 6.078731 9.901653 11.611860 6.936379 7.901054 23 C 6.760774 10.171763 11.197544 6.738246 7.948975 24 C 6.292590 9.279623 9.911023 5.592329 7.109990 25 C 4.975572 7.966936 8.982744 4.463856 6.103763 26 C 5.265015 2.374003 3.622698 2.358608 2.976967 27 C 6.429413 3.622544 2.346873 2.646003 3.597085 28 C 7.599721 4.074958 1.344740 4.030276 4.596697 29 C 7.843232 3.614812 2.351439 4.943910 5.070014 30 C 6.923314 2.342303 3.608102 4.795643 4.648524 31 C 5.599441 1.354719 4.065256 3.684877 3.639366 32 H 8.067232 6.891297 6.626379 4.774014 3.125246 33 H 6.766936 3.347413 4.892231 4.257397 2.133261 34 H 4.128586 4.782046 5.735649 0.974168 3.236080 35 H 2.848620 2.275199 6.230613 3.357374 4.115222 36 H 2.454017 7.228599 10.618559 6.048628 6.863880 37 H 4.432416 8.683181 11.343705 6.556750 7.249239 38 H 6.777518 10.755949 12.650921 7.953253 8.738805 39 H 7.115094 9.724988 9.755987 5.781318 7.442036 40 H 4.914979 7.361425 7.990889 3.628387 5.628082 41 H 6.571897 4.511281 2.587163 2.247371 3.718249 42 H 8.877419 4.500982 2.596297 5.987305 6.031921 43 H 7.362464 2.555062 4.506449 5.765065 5.382175 44 H 4.131570 2.333171 6.145211 3.360507 2.075466 45 H 3.541334 3.867576 6.737325 2.710037 2.045582 46 H 4.208608 4.652234 5.517373 2.615170 5.169206 47 H 3.467389 4.384881 6.609925 3.938032 5.954648 48 H 4.613133 3.474980 4.914778 3.347576 5.237804 6 7 8 9 10 6 N 0.000000 7 N 2.261305 0.000000 8 N 4.470908 6.429903 0.000000 9 N 9.125924 11.222972 7.624452 0.000000 10 C 1.320039 1.359434 5.757026 9.912802 0.000000 11 C 2.203450 1.321401 5.648661 11.280959 2.088142 12 C 2.437883 3.601932 3.345255 9.962033 3.474711 13 C 3.300938 4.375584 2.955814 9.967831 4.273117 14 C 4.630086 5.868064 2.474410 10.036893 5.726382 15 C 5.748108 6.878255 3.182535 10.375727 6.760769 16 C 4.755372 6.435821 1.302887 8.885148 6.014267 17 C 6.080965 8.070068 2.305109 7.760303 7.399090 18 C 5.277963 7.382447 1.379642 6.862134 6.584779 19 C 8.203490 10.356678 6.482200 1.159829 9.075574 20 C 5.642154 7.869781 2.463314 5.387531 6.872368 21 C 6.526831 8.778259 3.726297 4.831179 7.719119 22 C 7.234150 9.489510 4.871013 3.508641 8.320388 23 C 7.158473 9.373170 5.079607 2.595311 8.149993 24 C 6.359184 8.525198 4.247572 3.509396 7.348358 25 C 5.549987 7.734511 2.868497 4.832155 6.669148 26 C 3.994976 4.276701 4.420930 11.309126 4.591454 27 C 4.335374 4.331586 5.188066 11.483382 4.666797 28 C 5.397619 4.862052 6.539147 12.798027 5.478560 29 C 6.091536 5.320998 7.209261 13.882730 6.156683 30 C 5.855128 5.272486 6.682144 13.748133 6.099507 31 C 4.875319 4.769080 5.351370 12.526572 5.365678 32 H 2.099244 2.151311 6.390558 9.631692 1.080814 33 H 3.231610 2.148650 6.123274 12.217794 3.147747 34 H 3.263558 5.011501 1.927951 8.129778 4.385320 35 H 5.106297 6.101935 3.316528 10.930907 6.141908 36 H 6.952501 8.967883 3.347861 7.718512 8.259772 37 H 6.892176 9.098298 4.065714 5.634827 8.109894 38 H 8.052557 10.291828 5.827883 3.491041 9.108832 39 H 6.620571 8.673082 4.887732 3.492369 7.487387 40 H 5.162509 7.231916 2.525426 5.645729 6.252118 41 H 4.127560 4.409471 4.938448 10.682621 4.472795 42 H 7.027702 6.027947 8.283993 14.885304 6.964610 43 H 6.654136 5.950552 7.440794 14.657649 6.873229 44 H 3.262275 3.969324 4.037256 10.875233 4.124862 45 H 2.521315 4.195767 2.736851 9.113436 3.755184 46 H 5.644408 6.908356 3.002590 9.652305 6.641775 47 H 6.655757 7.875203 3.486656 10.576549 7.731716 48 H 6.075198 6.861222 4.185080 11.332158 6.939233 11 12 13 14 15 11 C 0.000000 12 C 2.522821 0.000000 13 C 3.345454 1.553569 0.000000 14 C 4.760677 2.549363 1.563858 0.000000 15 C 5.838824 3.921338 2.560192 1.535515 0.000000 16 C 5.442673 2.967952 2.521242 1.506458 2.487559 17 C 7.220202 4.774650 4.810303 3.917144 4.684181 18 C 6.666954 4.354932 4.256382 3.668955 4.359948 19 C 10.327003 8.891488 8.889284 8.909623 9.277641 20 C 7.370234 5.318257 5.261349 4.931475 5.495441 21 C 8.338839 6.338087 6.491974 6.137573 6.787405 22 C 9.209229 7.409637 7.554045 7.334064 7.902872 23 C 9.212314 7.603111 7.587891 7.528261 7.942992 24 C 8.345077 6.779369 6.569912 6.589337 6.879685 25 C 7.381277 5.594192 5.322332 5.229943 5.568561 26 C 3.218270 2.512375 1.526230 2.538106 3.003616 27 C 3.604103 3.567495 2.533099 3.629378 3.682611 28 C 4.236250 4.702283 3.806431 4.779133 4.685425 29 C 4.539954 5.064156 4.350977 5.133881 5.126572 30 C 4.234173 4.383351 3.849087 4.427662 4.659209 31 C 3.577273 3.107940 2.563037 3.125071 3.625259 32 H 3.131752 4.461300 5.200997 6.635794 7.615225 33 H 1.080487 2.855219 3.537831 4.813291 5.837717 34 H 4.371074 2.654387 1.924579 2.489279 3.077289 35 H 4.873949 2.750324 2.166511 1.092143 2.154559 36 H 8.144259 5.732668 5.869327 4.953827 5.684106 37 H 8.577346 6.487347 6.781112 6.303434 7.067297 38 H 10.037008 8.261982 8.510451 8.263492 8.883318 39 H 8.598365 7.242652 6.914686 7.064657 7.216840 40 H 6.848686 5.128668 4.619368 4.608465 4.789881 41 H 3.909683 3.807359 2.725254 3.871324 3.833509 42 H 5.363479 6.108720 5.433828 6.185565 6.094497 43 H 4.889798 5.066460 4.698364 5.102186 5.372220 44 H 2.734603 1.090410 2.190318 2.808482 4.227279 45 H 3.309208 1.090322 2.180533 2.761496 4.198276 46 H 6.021873 4.220150 2.781415 2.169407 1.092016 47 H 6.795406 4.715555 3.510924 2.171632 1.092364 48 H 5.800468 4.242451 2.824784 2.173967 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431364 0.000000 18 C 2.226577 1.365986 0.000000 19 C 7.735009 6.613756 5.702308 0.000000 20 C 3.596570 2.537539 1.474688 4.227702 0.000000 21 C 4.716940 3.034817 2.503537 3.719616 1.400212 22 C 5.972914 4.411663 3.775459 2.453547 2.420861 23 C 6.316492 5.202792 4.266834 1.435482 2.792220 24 C 5.538457 4.939340 3.764794 2.453888 2.420974 25 C 4.155833 3.756638 2.486852 3.720232 1.399831 26 C 3.866649 6.243149 5.748834 10.259735 6.750002 27 C 4.882404 7.241253 6.555612 10.499806 7.364936 28 C 6.138094 8.535083 7.909652 11.835787 8.746487 29 C 6.585768 8.991373 8.551670 12.880970 9.539818 30 C 5.874101 8.213828 7.955394 12.694875 9.080141 31 C 4.527641 6.847969 6.598187 11.451933 7.747428 32 H 6.810005 8.017639 7.114962 8.889734 7.193771 33 H 5.698038 7.609644 7.193002 11.232699 8.048529 34 H 2.454539 4.196864 3.177046 7.072672 3.773477 35 H 2.120033 4.267161 4.329071 9.790218 5.699063 36 H 3.489784 1.079776 2.208714 6.611359 2.940010 37 H 4.822870 2.753569 2.729163 4.584773 2.161079 38 H 6.859591 5.077244 4.648669 2.675184 3.403697 39 H 6.179931 5.875707 4.633405 2.675754 3.403956 40 H 3.778533 4.022990 2.686460 4.593756 2.150878 41 H 4.904424 7.144083 6.284371 9.742139 6.906655 42 H 7.650985 10.059199 9.629537 13.899697 10.611752 43 H 6.517589 8.772669 8.654719 13.586400 9.854531 44 H 3.356968 5.096202 4.951616 9.788105 6.059653 45 H 2.578841 3.930144 3.508397 8.029896 4.422815 46 H 2.771914 4.806307 4.202947 8.591291 5.103481 47 H 2.697493 4.501224 4.416854 9.468687 5.611834 48 H 3.440368 5.716605 5.412764 10.250334 6.538859 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407639 1.399653 0.000000 24 C 2.789115 2.426566 1.399102 0.000000 25 C 2.414308 2.789086 2.407607 1.386128 0.000000 26 C 8.006178 9.042864 8.998790 7.905571 6.703289 27 C 8.679650 9.582073 9.338917 8.133225 7.057900 28 C 10.062852 10.965409 10.699529 9.473731 8.422784 29 C 10.818683 11.820923 11.681947 10.511642 9.379209 30 C 10.293804 11.396557 11.420149 10.343944 9.121931 31 C 8.937230 10.064391 10.148102 9.122484 7.868095 32 H 7.951443 8.384524 8.108762 7.360298 6.872587 33 H 9.045921 10.003779 10.065493 9.180340 8.133273 34 H 5.092702 5.979150 5.819010 4.709857 3.527733 35 H 6.793295 8.061411 8.385795 7.534763 6.162496 36 H 2.942611 4.261937 5.272370 5.281387 4.281222 37 H 1.084410 2.133428 3.385705 3.873288 3.401889 38 H 2.146916 1.083869 2.157455 3.408308 3.872930 39 H 3.873083 3.408416 2.156897 1.083975 2.147665 40 H 3.395592 3.872641 3.390797 2.142498 1.083571 41 H 8.240071 9.027570 8.652466 7.394030 6.420536 42 H 11.896706 12.887811 12.720854 11.530919 10.420397 43 H 11.021159 12.176082 12.283057 11.253218 9.998475 44 H 6.996931 8.149198 8.469570 7.717590 6.493485 45 H 5.341125 6.428680 6.724403 6.023989 4.851136 46 H 6.462205 7.449377 7.319830 6.160131 4.928624 47 H 6.817163 7.974722 8.117654 7.145130 5.828759 48 H 7.844424 8.946622 8.938622 7.825257 6.543118 26 27 28 29 30 26 C 0.000000 27 C 1.393739 0.000000 28 C 2.405807 1.385322 0.000000 29 C 2.825154 2.428876 1.384964 0.000000 30 C 2.443001 2.785981 2.380796 1.390394 0.000000 31 C 1.394881 2.378974 2.720553 2.394036 1.384298 32 H 5.561922 5.495294 6.273900 7.041887 7.095019 33 H 3.048133 3.539345 3.914166 3.897564 3.446213 34 H 3.196850 3.609057 4.993427 5.876967 5.635046 35 H 2.758265 4.040051 4.998606 5.055541 4.099278 36 H 7.296777 8.316429 9.605215 10.031114 9.209076 37 H 8.304650 9.118805 10.487587 11.129008 10.479807 38 H 10.014179 10.598185 11.982383 12.807750 12.337666 39 H 8.132794 8.176050 9.463564 10.594307 10.568209 40 H 5.898885 6.138721 7.481907 8.487265 8.321014 41 H 2.145986 1.081630 2.146028 3.402902 3.867505 42 H 3.908132 3.404808 2.147620 1.083162 2.162271 43 H 3.410095 3.868876 3.377345 2.162247 1.083388 44 H 2.751988 3.991922 4.927333 4.986537 4.058086 45 H 3.461332 4.469188 5.690062 6.121452 5.430707 46 H 3.332293 3.678548 4.770981 5.476411 5.248500 47 H 4.010338 4.743310 5.667221 5.990447 5.425979 48 H 2.668845 3.206140 3.957132 4.271415 3.876066 31 32 33 34 35 31 C 0.000000 32 H 6.402801 0.000000 33 H 2.984706 4.162586 0.000000 34 H 4.434930 5.021058 4.936247 0.000000 35 H 2.823601 7.125663 4.719643 3.491958 0.000000 36 H 7.845582 8.831360 8.538741 5.237027 5.212249 37 H 9.101118 8.409346 9.218130 5.623206 6.806086 38 H 10.990890 9.130831 10.835769 6.999881 8.928223 39 H 9.423167 7.408266 9.459991 4.996296 8.072347 40 H 7.125153 6.520162 7.560630 2.753083 5.623896 41 H 3.367000 5.156059 4.121189 3.169277 4.522603 42 H 3.386798 7.800745 4.659594 6.930350 6.062867 43 H 2.135570 7.887828 3.963576 6.556637 4.571928 44 H 2.820974 5.160791 2.697723 3.633330 2.563444 45 H 4.113602 4.604281 3.797361 2.539384 3.069879 46 H 4.258966 7.388468 6.178264 2.649144 3.061371 47 H 4.432974 8.585658 6.758488 3.890645 2.512772 48 H 3.077031 7.833892 5.640280 3.744052 2.474007 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726957 2.457520 0.000000 39 H 6.291773 4.957221 4.303229 0.000000 40 H 4.747395 4.297988 4.956493 2.472227 0.000000 41 H 8.219818 8.790745 10.065993 7.334352 5.456645 42 H 11.095052 12.212083 13.879135 11.572840 9.508762 43 H 9.718844 11.123439 13.085407 11.529901 9.239110 44 H 5.986333 7.000284 8.945449 8.242253 6.075830 45 H 4.835699 5.446676 7.240748 6.598631 4.560755 46 H 5.817197 6.899648 8.476361 6.381423 4.041236 47 H 5.393213 7.007577 8.908610 7.556193 5.157925 48 H 6.714426 8.126026 9.937149 8.086414 5.700710 41 42 43 44 45 41 H 0.000000 42 H 4.287848 0.000000 43 H 4.950483 2.518622 0.000000 44 H 4.474665 5.983454 4.537962 0.000000 45 H 4.538525 7.176605 6.087151 1.772051 0.000000 46 H 3.518256 6.436354 6.082928 4.762118 4.410806 47 H 4.912234 6.909986 6.006410 4.907697 4.852630 48 H 3.564190 5.172712 4.574259 4.424405 4.755953 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774578 1.771219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319463 0.0729811 0.0655448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5017500491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4592941593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000412 -0.000035 0.000031 Rot= 1.000000 0.000001 0.000005 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3649 3399. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004469 -0.000000611 0.000008871 2 9 0.000003387 -0.000000469 -0.000003391 3 9 -0.000003684 0.000003072 0.000001006 4 8 -0.000003934 0.000007469 -0.000003691 5 7 -0.000002328 -0.000003592 0.000000308 6 7 0.000005924 -0.000003199 0.000000625 7 7 0.000001955 0.000004601 -0.000008878 8 7 0.000008928 -0.000006892 0.000000119 9 7 0.000000560 -0.000004621 -0.000000545 10 6 -0.000003838 -0.000008192 -0.000001927 11 6 0.000008051 0.000004783 -0.000001205 12 6 -0.000005748 0.000004847 -0.000001064 13 6 0.000001151 0.000001364 -0.000003287 14 6 -0.000003969 0.000005457 -0.000010797 15 6 -0.000005665 0.000001494 -0.000001441 16 6 0.000001842 0.000001356 0.000002661 17 6 -0.000008447 -0.000001166 0.000001935 18 6 -0.000002664 0.000011076 -0.000008482 19 6 0.000000614 0.000001144 -0.000005411 20 6 0.000004097 -0.000001605 -0.000003110 21 6 -0.000003499 -0.000001668 0.000004450 22 6 -0.000002962 -0.000003726 0.000004852 23 6 0.000002411 -0.000008283 0.000007418 24 6 -0.000002669 0.000001315 -0.000004486 25 6 -0.000002907 0.000002358 -0.000004960 26 6 0.000000543 0.000007392 0.000000575 27 6 -0.000006310 0.000000849 0.000000443 28 6 -0.000000002 -0.000005691 -0.000005238 29 6 0.000000372 -0.000000233 0.000001209 30 6 -0.000000677 0.000001051 0.000003803 31 6 0.000002959 0.000000195 0.000008158 32 1 0.000004098 0.000000971 0.000002640 33 1 0.000004446 -0.000001437 0.000004166 34 1 -0.000006260 0.000001286 0.000003518 35 1 0.000003472 -0.000001960 0.000004091 36 1 0.000001487 0.000000733 -0.000000719 37 1 0.000001060 0.000002034 0.000000120 38 1 0.000000759 0.000001019 -0.000002076 39 1 0.000001837 -0.000003926 -0.000004334 40 1 -0.000002644 -0.000000835 0.000000626 41 1 0.000000140 -0.000002573 0.000000768 42 1 -0.000000286 0.000000880 0.000000837 43 1 -0.000002031 0.000003461 0.000000476 44 1 0.000009531 -0.000009894 0.000002000 45 1 -0.000000970 -0.000001027 0.000002389 46 1 -0.000000285 -0.000000473 0.000000285 47 1 -0.000000924 0.000001836 -0.000000414 48 1 -0.000001390 0.000000032 0.000007106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011076 RMS 0.000004051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012984 RMS 0.000002752 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 DE= 5.70D-09 DEPred=-3.53D-10 R=-1.61D+01 Trust test=-1.61D+01 RLast= 7.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00201 0.00322 0.00425 0.00589 Eigenvalues --- 0.00710 0.00816 0.00921 0.01219 0.01313 Eigenvalues --- 0.01561 0.01704 0.01765 0.01828 0.01853 Eigenvalues --- 0.01937 0.02038 0.02048 0.02088 0.02135 Eigenvalues --- 0.02150 0.02195 0.02208 0.02238 0.02255 Eigenvalues --- 0.02362 0.02379 0.02449 0.02651 0.02725 Eigenvalues --- 0.02945 0.03220 0.03689 0.04174 0.04425 Eigenvalues --- 0.04757 0.04921 0.04981 0.05226 0.05290 Eigenvalues --- 0.05530 0.05593 0.06033 0.06235 0.06494 Eigenvalues --- 0.07455 0.07837 0.08157 0.08915 0.10515 Eigenvalues --- 0.12020 0.12543 0.13373 0.13747 0.14085 Eigenvalues --- 0.14674 0.14867 0.15026 0.15353 0.15444 Eigenvalues --- 0.15719 0.15787 0.15958 0.16174 0.16504 Eigenvalues --- 0.17521 0.18002 0.18616 0.19462 0.20073 Eigenvalues --- 0.20591 0.20966 0.21510 0.21617 0.22010 Eigenvalues --- 0.22494 0.22979 0.23379 0.23509 0.23774 Eigenvalues --- 0.24763 0.24841 0.26201 0.26857 0.27669 Eigenvalues --- 0.28222 0.28765 0.29269 0.30286 0.30516 Eigenvalues --- 0.31442 0.32354 0.33379 0.33778 0.34236 Eigenvalues --- 0.34373 0.34566 0.34722 0.34759 0.34998 Eigenvalues --- 0.35210 0.35452 0.35500 0.35563 0.35588 Eigenvalues --- 0.35641 0.35816 0.36117 0.36510 0.36656 Eigenvalues --- 0.37154 0.37574 0.38817 0.39114 0.40412 Eigenvalues --- 0.41063 0.41630 0.42504 0.43302 0.43951 Eigenvalues --- 0.44575 0.45559 0.46074 0.46659 0.47440 Eigenvalues --- 0.48095 0.48621 0.49089 0.49653 0.50175 Eigenvalues --- 0.51535 0.52438 0.52575 0.54272 0.58805 Eigenvalues --- 0.62129 0.66245 1.26393 Eigenvalue 1 is 2.15D-10 Eigenvector: D19 D7 D18 D6 D5 1 0.23187 0.22280 0.21650 0.20356 0.19331 D17 D73 D75 D65 D60 1 0.19187 0.19029 0.18111 -0.16662 -0.16395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 161 160 159 158 157 RFO step: Lambda=-3.69299804D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03521 0.70227 0.11992 0.11309 0.02952 Iteration 1 RMS(Cart)= 0.00017852 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 3.27560 0.00000 0.00001 0.00000 0.00000 3.27560 R2 3.24671 -0.00001 -0.00003 0.00000 -0.00003 3.24668 R3 2.56005 -0.00001 -0.00001 0.00000 -0.00001 2.56004 R4 2.54119 0.00000 -0.00001 0.00000 -0.00001 2.54118 R5 2.65381 -0.00001 -0.00002 -0.00002 -0.00004 2.65377 R6 1.84091 0.00000 0.00001 0.00000 0.00001 1.84092 R7 2.55553 0.00000 0.00001 0.00002 0.00003 2.55555 R8 2.54028 0.00001 0.00001 0.00000 0.00002 2.54030 R9 2.73543 0.00001 0.00001 0.00003 0.00004 2.73547 R10 2.49451 0.00000 -0.00001 0.00000 0.00000 2.49451 R11 2.56896 0.00000 0.00001 0.00001 0.00002 2.56898 R12 2.49709 0.00000 -0.00001 -0.00002 -0.00004 2.49705 R13 2.46210 0.00000 0.00001 0.00000 0.00002 2.46212 R14 2.60714 0.00000 0.00000 -0.00001 -0.00002 2.60713 R15 2.19176 0.00000 0.00000 -0.00001 0.00000 2.19176 R16 2.04244 0.00000 0.00001 0.00000 0.00001 2.04245 R17 2.04183 0.00000 -0.00001 -0.00002 -0.00003 2.04180 R18 2.93582 -0.00001 -0.00002 0.00000 -0.00001 2.93581 R19 2.06058 -0.00001 -0.00004 0.00000 -0.00003 2.06054 R20 2.06041 0.00000 0.00001 0.00000 0.00001 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88416 0.00000 -0.00002 0.00000 -0.00002 2.88413 R23 2.90170 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84679 0.00000 0.00001 -0.00001 0.00001 2.84680 R25 2.06385 -0.00001 -0.00001 -0.00001 -0.00002 2.06383 R26 2.06361 0.00000 0.00001 -0.00001 0.00000 2.06361 R27 2.06427 0.00000 0.00000 0.00000 -0.00001 2.06426 R28 2.06412 -0.00001 -0.00002 0.00001 -0.00001 2.06411 R29 2.58134 0.00000 0.00000 0.00001 0.00001 2.58135 R30 2.04048 0.00000 -0.00001 0.00000 -0.00001 2.04047 R31 2.78676 0.00000 0.00000 0.00002 0.00002 2.78677 R32 2.71267 0.00000 -0.00001 -0.00001 -0.00002 2.71265 R33 2.64602 0.00001 0.00001 0.00001 0.00002 2.64604 R34 2.64530 0.00000 -0.00001 0.00002 0.00001 2.64530 R35 2.61840 0.00000 0.00001 -0.00001 -0.00001 2.61839 R36 2.04924 0.00000 0.00000 0.00001 0.00001 2.04924 R37 2.64496 0.00001 0.00001 0.00002 0.00003 2.64499 R38 2.04822 0.00000 0.00000 0.00001 0.00000 2.04822 R39 2.64392 0.00001 0.00002 0.00000 0.00001 2.64393 R40 2.61940 0.00000 0.00000 -0.00002 -0.00001 2.61939 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00000 2.04765 R43 2.63378 0.00000 0.00000 -0.00001 -0.00002 2.63377 R44 2.63594 -0.00001 -0.00002 0.00000 -0.00002 2.63593 R45 2.61788 0.00000 0.00000 0.00001 0.00001 2.61789 R46 2.04398 0.00000 0.00001 -0.00001 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 -0.00001 -0.00001 2.61593 R51 2.04731 0.00000 0.00001 0.00000 0.00001 2.04732 A1 1.56326 0.00000 0.00001 -0.00001 0.00000 1.56327 A2 1.86096 -0.00001 -0.00004 -0.00003 -0.00006 1.86090 A3 1.91281 0.00000 -0.00001 -0.00001 -0.00002 1.91279 A4 2.11267 0.00000 0.00001 0.00000 0.00001 2.11267 A5 2.25582 0.00000 0.00001 0.00000 0.00001 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78571 0.00000 -0.00002 0.00001 -0.00001 1.78569 A8 1.95777 -0.00001 -0.00003 -0.00001 -0.00004 1.95773 A9 2.00902 0.00000 0.00001 -0.00001 0.00001 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15141 0.00000 -0.00001 0.00000 -0.00001 2.15140 A12 1.92893 0.00000 0.00002 0.00001 0.00003 1.92896 A13 2.14437 0.00000 -0.00001 -0.00002 -0.00003 2.14434 A14 2.20985 0.00000 0.00000 0.00001 0.00000 2.20986 A15 1.95452 0.00000 -0.00001 -0.00001 -0.00002 1.95449 A16 1.90089 0.00000 0.00001 0.00003 0.00004 1.90094 A17 1.86002 0.00000 0.00002 -0.00001 0.00001 1.86003 A18 1.93124 0.00000 -0.00002 0.00000 -0.00002 1.93122 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89718 0.00000 -0.00001 0.00000 0.00000 1.89718 A21 1.91370 0.00000 -0.00004 0.00002 -0.00002 1.91368 A22 1.92945 0.00000 -0.00001 -0.00002 -0.00003 1.92942 A23 1.86950 0.00000 0.00003 -0.00002 0.00000 1.86950 A24 1.91507 0.00000 0.00002 0.00001 0.00003 1.91510 A25 1.90803 0.00000 0.00002 -0.00001 0.00001 1.90803 A26 1.92751 0.00000 -0.00002 0.00003 0.00001 1.92753 A27 1.94402 0.00000 0.00001 0.00002 0.00003 1.94405 A28 1.92666 0.00000 -0.00001 0.00000 -0.00001 1.92665 A29 1.88488 0.00000 0.00001 0.00001 0.00003 1.88491 A30 1.91490 0.00000 -0.00003 0.00000 -0.00003 1.91487 A31 1.90228 0.00000 0.00002 0.00000 0.00002 1.90230 A32 1.88992 0.00000 0.00000 -0.00003 -0.00003 1.88988 A33 1.92272 0.00000 0.00000 -0.00001 -0.00001 1.92271 A34 1.92543 0.00000 0.00001 -0.00001 -0.00001 1.92543 A35 1.92874 0.00000 -0.00001 0.00001 0.00000 1.92875 A36 1.89873 0.00000 0.00000 0.00001 0.00001 1.89873 A37 1.89659 0.00000 -0.00001 0.00001 0.00000 1.89659 A38 1.89088 0.00000 0.00000 0.00000 0.00001 1.89089 A39 1.98474 0.00000 0.00000 0.00002 0.00002 1.98476 A40 2.14618 0.00000 -0.00001 -0.00002 -0.00004 2.14615 A41 2.15217 0.00000 0.00001 0.00001 0.00002 2.15219 A42 1.92597 0.00000 -0.00001 0.00000 -0.00001 1.92596 A43 2.10981 0.00000 0.00002 0.00001 0.00003 2.10985 A44 2.24718 0.00000 -0.00001 -0.00001 -0.00002 2.24716 A45 1.99292 0.00001 0.00003 0.00001 0.00004 1.99295 A46 2.08174 0.00000 0.00000 0.00001 0.00001 2.08175 A47 2.20848 -0.00001 -0.00003 -0.00002 -0.00005 2.20843 A48 2.11338 0.00000 0.00001 -0.00001 0.00000 2.11338 A49 2.09045 -0.00001 -0.00002 -0.00001 -0.00002 2.09043 A50 2.07935 0.00000 0.00001 0.00001 0.00002 2.07937 A51 2.10633 0.00000 0.00000 -0.00002 -0.00002 2.10631 A52 2.10023 0.00000 -0.00001 0.00000 0.00000 2.10023 A53 2.07648 0.00000 0.00001 0.00002 0.00002 2.07650 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09932 0.00000 -0.00001 -0.00001 -0.00002 2.09930 A56 2.09583 0.00000 0.00001 0.00001 0.00002 2.09586 A57 2.09183 0.00000 0.00002 -0.00001 0.00001 2.09184 A58 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0.00168 0.00000 0.00004 -0.00003 0.00001 0.00169 D104 3.13827 0.00000 0.00004 -0.00001 0.00003 3.13830 D105 -0.02230 0.00000 0.00000 0.00005 0.00006 -0.02225 D106 3.10852 0.00000 0.00004 0.00003 0.00007 3.10859 D107 -3.13270 0.00000 -0.00010 0.00005 -0.00005 -3.13275 D108 -0.00188 0.00000 -0.00007 0.00003 -0.00004 -0.00191 D109 3.13929 0.00000 -0.00005 0.00002 -0.00003 3.13927 D110 -0.00038 0.00000 0.00001 0.00001 0.00003 -0.00035 D111 0.00273 0.00000 -0.00005 0.00001 -0.00004 0.00269 D112 -3.13694 0.00000 0.00001 0.00000 0.00001 -3.13693 D113 -3.14049 0.00000 0.00002 -0.00001 0.00001 -3.14048 D114 0.00051 0.00000 0.00001 0.00000 0.00001 0.00052 D115 -0.00082 0.00000 -0.00004 0.00000 -0.00004 -0.00086 D116 3.14018 0.00000 -0.00004 0.00000 -0.00004 3.14014 D117 0.00065 0.00000 0.00002 0.00000 0.00002 0.00067 D118 3.14114 0.00000 0.00003 -0.00001 0.00002 3.14116 D119 -3.14034 0.00000 0.00002 0.00000 0.00002 -3.14032 D120 0.00015 0.00000 0.00003 -0.00001 0.00002 0.00017 D121 3.13173 0.00000 0.00007 -0.00004 0.00003 3.13176 D122 0.00071 0.00000 0.00004 -0.00002 0.00002 0.00074 D123 -0.00878 0.00000 0.00006 -0.00003 0.00003 -0.00875 D124 -3.13980 0.00000 0.00003 -0.00001 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000733 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-5.873389D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927074 6.676532 2 9 0 -2.008257 10.811975 2.835846 3 9 0 2.410647 9.471451 -0.001255 4 8 0 1.072938 8.393475 4.469659 5 7 0 1.117622 11.168552 5.085051 6 7 0 2.150553 10.905324 5.917270 7 7 0 2.702138 12.547757 4.464088 8 7 0 -0.511165 7.358200 6.485984 9 7 0 3.789526 4.283008 11.979563 10 6 0 3.071621 11.756920 5.506273 11 6 0 1.466743 12.143010 4.227377 12 6 0 -0.104944 10.395800 5.144898 13 6 0 -0.064665 9.168894 4.192725 14 6 0 -1.365142 8.318949 4.371629 15 6 0 -1.373323 7.103694 3.433078 16 6 0 -1.499125 7.858900 5.799858 17 6 0 -2.209212 7.235456 8.040078 18 6 0 -0.890800 7.007216 7.765076 19 6 0 2.997892 4.745308 11.269074 20 6 0 0.109868 6.429459 8.681369 21 6 0 -0.108324 6.399138 10.064157 22 6 0 0.832853 5.844504 10.916468 23 6 0 2.017655 5.317103 10.390003 24 6 0 2.251548 5.349807 9.010969 25 6 0 1.300917 5.903222 8.167546 26 6 0 0.061691 9.652690 2.750741 27 6 0 1.187196 9.326415 1.996244 28 6 0 1.312089 9.801051 0.700771 29 6 0 0.351337 10.601518 0.105510 30 6 0 -0.777184 10.933229 0.846870 31 6 0 -0.900429 10.457917 2.141147 32 1 0 4.041998 11.813887 5.978810 33 1 0 0.798921 12.522018 3.467253 34 1 0 0.906327 7.948006 5.319840 35 1 0 -2.219969 8.956291 4.135365 36 1 0 -2.757692 7.021721 8.945283 37 1 0 -1.011570 6.826343 10.485580 38 1 0 0.658241 5.826453 11.986029 39 1 0 3.170443 4.941476 8.606105 40 1 0 1.475884 5.924936 7.098413 41 1 0 1.960886 8.706749 2.429079 42 1 0 0.483639 10.955414 -0.909625 43 1 0 -1.560826 11.556377 0.432948 44 1 0 -0.945928 11.045199 4.899983 45 1 0 -0.210923 10.060863 6.177080 46 1 0 -0.493810 6.482285 3.614198 47 1 0 -2.269642 6.501898 3.599527 48 1 0 -1.364706 7.426074 2.389489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903371 0.000000 3 F 8.727903 5.419673 0.000000 4 O 4.649611 4.244083 4.789631 0.000000 5 N 5.471418 3.867453 5.515666 2.842843 0.000000 6 N 5.991794 5.176832 6.095292 3.092930 1.352340 7 N 7.660230 5.277493 5.430277 4.462329 2.190546 8 N 2.553225 5.243410 7.422068 2.765275 4.374282 9 N 9.348942 12.643150 13.128642 8.981896 10.103667 10 C 7.267441 5.816293 5.999427 4.047476 2.083679 11 C 6.607642 3.972863 5.090138 3.777935 1.344269 12 C 4.096439 3.021179 5.802199 2.419226 1.447548 13 C 4.035592 2.884161 4.879362 1.404317 2.488510 14 C 2.848815 2.997900 5.891262 2.441188 3.846210 15 C 3.717660 3.809353 5.631993 2.953341 5.045482 16 C 1.733373 4.214881 7.179104 2.944606 4.279265 17 C 1.718071 6.317903 9.539696 4.986122 5.938792 18 C 2.539667 6.326311 8.791354 4.078940 5.341630 19 C 8.191747 11.531926 12.235261 7.952775 9.112388 20 C 3.986153 7.606775 9.483420 4.745879 6.033910 21 C 4.704402 8.679363 10.821129 6.055672 7.002981 22 C 6.078699 9.901723 11.612100 6.936587 7.901392 23 C 6.760733 10.171866 11.197825 6.738473 7.949341 24 C 6.292550 9.279729 9.911279 5.592543 7.110304 25 C 4.975540 7.967026 8.982931 4.464045 6.104020 26 C 5.264992 2.373999 3.622695 2.358584 2.976883 27 C 6.429345 3.622532 2.346885 2.645980 3.597088 28 C 7.599636 4.074949 1.344732 4.030258 4.596716 29 C 7.843146 3.614791 2.351426 4.943881 5.069966 30 C 6.923246 2.342279 3.608098 4.795612 4.648424 31 C 5.599405 1.354713 4.065246 3.684843 3.639245 32 H 8.067464 6.891127 6.626423 4.774104 3.125258 33 H 6.766899 3.347114 4.892256 4.257320 2.133240 34 H 4.128566 4.781981 5.735670 0.974171 3.235998 35 H 2.848552 2.275331 6.230538 3.357342 4.115278 36 H 2.454022 7.228617 10.618543 6.048690 6.864085 37 H 4.432397 8.683148 11.343803 6.556857 7.249410 38 H 6.777479 10.755997 12.651162 7.953451 8.739138 39 H 7.115047 9.725100 9.756260 5.781523 7.442336 40 H 4.914938 7.361512 7.991047 3.628554 5.628276 41 H 6.571818 4.511267 2.587194 2.247346 3.718301 42 H 8.877328 4.500963 2.596274 5.987278 6.031874 43 H 7.362406 2.555044 4.506445 5.765041 5.382059 44 H 4.131457 2.333151 6.145357 3.360452 2.075502 45 H 3.541457 3.867612 6.737348 2.709939 2.045614 46 H 4.208417 4.652482 5.517471 2.615179 5.169257 47 H 3.467304 4.385008 6.609764 3.938024 5.954662 48 H 4.613108 3.475301 4.914521 3.347399 5.237762 6 7 8 9 10 6 N 0.000000 7 N 2.261320 0.000000 8 N 4.471047 6.429998 0.000000 9 N 9.126483 11.223673 7.624445 0.000000 10 C 1.320038 1.359445 5.757163 9.913537 0.000000 11 C 2.203453 1.321383 5.648702 11.281460 2.088128 12 C 2.437918 3.601963 3.345226 9.962217 3.474739 13 C 3.300975 4.375562 2.955844 9.968025 4.273123 14 C 4.630168 5.868061 2.474432 10.036936 5.726424 15 C 5.748156 6.878240 3.182503 10.375629 6.760782 16 C 4.755484 6.435858 1.302895 8.885133 6.014355 17 C 6.081266 8.070292 2.305133 7.760242 7.399393 18 C 5.278206 7.382636 1.379634 6.862118 6.585033 19 C 8.203998 10.357293 6.482178 1.159828 9.076234 20 C 5.642517 7.870126 2.463322 5.387506 6.872776 21 C 6.527243 8.778666 3.726312 4.831151 7.719597 22 C 7.234653 9.490049 4.871021 3.508612 8.320995 23 C 7.158995 9.373757 5.079603 2.595300 8.150638 24 C 6.359634 8.525705 4.247561 3.509414 7.348913 25 C 5.550373 7.734911 2.868493 4.832157 6.669598 26 C 3.994915 4.276556 4.420961 11.309350 4.591342 27 C 4.335373 4.331552 5.188069 11.483672 4.666767 28 C 5.397621 4.862015 6.539149 12.798345 5.478525 29 C 6.091473 5.320838 7.209263 13.883006 6.156554 30 C 5.855030 5.272253 6.682156 13.748350 6.099328 31 C 4.875220 4.768855 5.351391 12.526756 5.365507 32 H 2.099247 2.151319 6.390748 9.632596 1.080818 33 H 3.231593 2.148622 6.123241 12.218201 3.147721 34 H 3.263548 5.011482 1.927965 8.130003 4.385325 35 H 5.106406 6.101952 3.316522 10.930922 6.141974 36 H 6.952849 8.968162 3.347873 7.718385 8.260133 37 H 6.892500 9.098602 4.065715 5.634808 8.110273 38 H 8.053058 10.292377 5.827885 3.491018 9.109449 39 H 6.620988 8.673587 4.887709 3.492430 7.487923 40 H 5.162803 7.232228 2.525407 5.645749 6.252465 41 H 4.127613 4.409542 4.938432 10.682938 4.472852 42 H 7.027632 6.027776 8.283997 14.885599 6.964468 43 H 6.654022 5.950277 7.440815 14.657848 6.873022 44 H 3.262306 3.969392 4.037125 10.875303 4.124905 45 H 2.521347 4.195821 2.736777 9.113507 3.755222 46 H 5.644473 6.908426 3.002447 9.652105 6.641839 47 H 6.655841 7.875181 3.486708 10.576483 7.731755 48 H 6.075152 6.861109 4.185022 11.332012 6.939134 11 12 13 14 15 11 C 0.000000 12 C 2.522854 0.000000 13 C 3.345411 1.553562 0.000000 14 C 4.760654 2.549383 1.563860 0.000000 15 C 5.838801 3.921361 2.560215 1.535510 0.000000 16 C 5.442671 2.967923 2.521237 1.506463 2.487531 17 C 7.220348 4.774702 4.810343 3.917132 4.684071 18 C 6.667062 4.354928 4.256413 3.668941 4.359856 19 C 10.327436 8.891636 8.889437 8.909642 9.277518 20 C 7.370470 5.318329 5.261454 4.931499 5.495362 21 C 8.339119 6.338172 6.492086 6.137600 6.787329 22 C 9.209611 7.409776 7.554193 7.334097 7.902778 23 C 9.212734 7.603269 7.588057 7.528294 7.942886 24 C 8.345435 6.779499 6.570065 6.589365 6.879584 25 C 7.381557 5.594291 5.322465 5.229970 5.568472 26 C 3.218124 2.512363 1.526218 2.538109 3.003703 27 C 3.604068 3.567525 2.533080 3.629308 3.682558 28 C 4.236229 4.702338 3.806417 4.779058 4.685368 29 C 4.539837 5.064183 4.350953 5.133829 5.126591 30 C 4.233982 4.383353 3.849065 4.427650 4.659313 31 C 3.577065 3.107921 2.563016 3.125092 3.625400 32 H 3.131737 4.461335 5.201035 6.635871 7.615272 33 H 1.080473 2.855219 3.537730 4.813197 5.837641 34 H 4.370995 2.654236 1.924521 2.489232 3.077262 35 H 4.873960 2.750395 2.166524 1.092133 2.154561 36 H 8.144452 5.732748 5.869375 4.953817 5.683978 37 H 8.577534 6.487362 6.781165 6.303433 7.067218 38 H 10.037392 8.262109 8.510587 8.263515 8.883218 39 H 8.598718 7.242773 6.914833 7.064675 7.216731 40 H 6.848896 5.128729 4.619479 4.608479 4.789795 41 H 3.909724 3.807391 2.725231 3.871222 3.833373 42 H 5.363363 6.108752 5.433807 6.185514 6.094515 43 H 4.889582 5.066459 4.698350 5.102200 5.372367 44 H 2.734698 1.090393 2.190288 2.808441 4.227285 45 H 3.309267 1.090328 2.180520 2.761546 4.198281 46 H 6.021924 4.220172 2.781497 2.169390 1.092014 47 H 6.795360 4.715566 3.510937 2.171621 1.092361 48 H 5.800382 4.242470 2.824746 2.173961 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431357 0.000000 18 C 2.226547 1.365991 0.000000 19 C 7.734982 6.613712 5.702294 0.000000 20 C 3.596564 2.537522 1.474697 4.227678 0.000000 21 C 4.716936 3.034807 2.503557 3.719618 1.400225 22 C 5.972907 4.411636 3.775467 2.453560 2.420857 23 C 6.316479 5.202752 4.266829 1.435473 2.792206 24 C 5.538442 4.939300 3.764785 2.453872 2.420967 25 C 4.155823 3.756608 2.486847 3.720211 1.399835 26 C 3.866645 6.243165 5.748855 10.259906 6.750103 27 C 4.882355 7.241245 6.555621 10.500025 7.365044 28 C 6.138042 8.535061 7.909655 11.836026 8.746594 29 C 6.585724 8.991338 8.551659 12.881173 9.539903 30 C 5.874077 8.213798 7.955380 12.695035 9.080208 31 C 4.527636 6.847960 6.598182 11.452068 7.747495 32 H 6.810138 8.018010 7.115288 8.890549 7.194270 33 H 5.697958 7.609687 7.193017 11.233037 8.048669 34 H 2.454497 4.196905 3.177095 7.072857 3.773620 35 H 2.120005 4.267104 4.329017 9.790213 5.699051 36 H 3.489780 1.079773 2.208706 6.611263 2.939953 37 H 4.822849 2.753579 2.729183 4.584796 2.161091 38 H 6.859576 5.077214 4.648674 2.675232 3.403690 39 H 6.179907 5.875664 4.633391 2.675755 3.403950 40 H 3.778511 4.022951 2.686441 4.593739 2.150882 41 H 4.904353 7.144070 6.284377 9.742378 6.906769 42 H 7.650941 10.059161 9.629527 13.899913 10.611839 43 H 6.517581 8.772639 8.654705 13.586545 9.854591 44 H 3.356829 5.096099 4.951475 9.788140 6.059591 45 H 2.578836 3.930247 3.508379 8.029945 4.422834 46 H 2.771793 4.806067 4.202730 8.591054 5.103278 47 H 2.697519 4.501139 4.416826 9.468605 5.611812 48 H 3.440352 5.716527 5.412667 10.250161 6.538758 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407647 1.399669 0.000000 24 C 2.789140 2.426592 1.399110 0.000000 25 C 2.414338 2.789105 2.407605 1.386121 0.000000 26 C 8.006283 9.043013 8.998968 7.905741 6.703429 27 C 8.679777 9.582257 9.339133 8.133426 7.058055 28 C 10.062981 10.965601 10.699758 9.473941 8.422940 29 C 10.818777 11.821077 11.682142 10.511826 9.379345 30 C 10.293869 11.396673 11.420305 10.344097 9.122048 31 C 8.937293 10.064498 10.148241 9.122621 7.868205 32 H 7.952027 8.385261 8.109548 7.360980 6.873139 33 H 9.046099 10.004057 10.065812 9.180607 8.133463 34 H 5.092843 5.979328 5.819213 4.710063 3.527927 35 H 6.793280 8.061408 8.385800 7.534767 6.162496 36 H 2.942556 4.261856 5.272274 5.281297 4.281147 37 H 1.084414 2.133440 3.385726 3.873315 3.401915 38 H 2.146900 1.083870 2.157485 3.408342 3.872949 39 H 3.873114 3.408455 2.156921 1.083982 2.147654 40 H 3.395618 3.872661 3.390802 2.142498 1.083572 41 H 8.240214 9.027773 8.652701 7.394243 6.420695 42 H 11.896804 12.887972 12.721058 11.531111 10.420538 43 H 11.021210 12.176182 12.283200 11.253363 9.998587 44 H 6.996868 8.149196 8.469606 7.717614 6.493474 45 H 5.341172 6.428759 6.724472 6.024014 4.851143 46 H 6.462003 7.449158 7.319606 6.159922 4.928421 47 H 6.817132 7.974664 8.117586 7.145081 5.828730 48 H 7.844337 8.946508 8.938475 7.825099 6.542978 26 27 28 29 30 26 C 0.000000 27 C 1.393729 0.000000 28 C 2.405802 1.385326 0.000000 29 C 2.825140 2.428874 1.384965 0.000000 30 C 2.442993 2.785983 2.380805 1.390398 0.000000 31 C 1.394873 2.378965 2.720550 2.394026 1.384292 32 H 5.561838 5.495292 6.273883 7.041767 7.094849 33 H 3.047941 3.539281 3.914132 3.897432 3.445978 34 H 3.196815 3.609042 4.993417 5.876937 5.635000 35 H 2.758283 4.040000 4.998548 5.055504 4.099281 36 H 7.296799 8.316424 9.605195 10.031082 9.209050 37 H 8.304689 9.118867 10.487648 11.129030 10.479798 38 H 10.014315 10.598363 11.982570 12.807895 12.337765 39 H 8.132968 8.176259 9.463786 10.594506 10.568377 40 H 5.899013 6.138854 7.482040 8.487386 8.321124 41 H 2.145976 1.081631 2.146038 3.402906 3.867509 42 H 3.908120 3.404806 2.147617 1.083164 2.162276 43 H 3.410096 3.868883 3.377357 2.162253 1.083393 44 H 2.752021 3.992009 4.927467 4.986655 4.058169 45 H 3.461319 4.469177 5.690082 6.121472 5.430729 46 H 3.332507 3.678672 4.771115 5.476609 5.248743 47 H 4.010367 4.743221 5.667098 5.990374 5.425979 48 H 2.668882 3.205955 3.956958 4.271395 3.876209 31 32 33 34 35 31 C 0.000000 32 H 6.402647 0.000000 33 H 2.984436 4.162561 0.000000 34 H 4.434875 5.021125 4.936112 0.000000 35 H 2.823645 7.125754 4.719585 3.491897 0.000000 36 H 7.845581 8.831795 8.538828 5.237068 5.212200 37 H 9.101112 8.409822 9.218216 5.623284 6.806037 38 H 10.990978 9.131585 10.836047 7.000043 8.928208 39 H 9.423312 7.408934 9.460261 4.996497 8.072348 40 H 7.125256 6.520597 7.560761 2.753276 5.623887 41 H 3.366990 5.156154 4.121195 3.169273 4.522525 42 H 3.386791 7.800605 4.659476 6.930325 6.062829 43 H 2.135576 7.887620 3.963317 6.556593 4.571959 44 H 2.821018 5.160829 2.697816 3.633144 2.563466 45 H 4.113615 4.604318 3.797399 2.539148 3.070007 46 H 4.259210 7.388567 6.178278 2.649139 3.061363 47 H 4.433025 8.585745 6.758360 3.890692 2.512695 48 H 3.077223 7.833810 5.640170 3.743924 2.474090 36 37 38 39 40 36 H 0.000000 37 H 2.336584 0.000000 38 H 4.726880 2.457518 0.000000 39 H 6.291681 4.957255 4.303281 0.000000 40 H 4.747319 4.298006 4.956513 2.472217 0.000000 41 H 8.219807 8.790827 10.066195 7.334573 5.456776 42 H 11.095016 12.212107 13.879286 11.573049 9.508887 43 H 9.718820 11.123413 13.085487 11.530062 9.239219 44 H 5.986261 7.000139 8.945430 8.242287 6.075802 45 H 4.835841 5.446679 7.240825 6.598630 4.560709 46 H 5.816926 6.899445 8.476136 6.381221 4.041051 47 H 5.393099 7.007548 8.908542 7.556141 5.157912 48 H 6.714339 8.125950 9.937035 8.086230 5.700556 41 42 43 44 45 41 H 0.000000 42 H 4.287854 0.000000 43 H 4.950492 2.518629 0.000000 44 H 4.474739 5.983583 4.538040 0.000000 45 H 4.538491 7.176631 6.087188 1.772041 0.000000 46 H 3.518279 6.436556 6.083197 4.762125 4.410738 47 H 4.912096 6.909907 6.006447 4.907646 4.852662 48 H 3.563883 5.172695 4.574486 4.424480 4.755962 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774572 1.771215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319545 0.0729777 0.0655431 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4945673047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4521112746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000205 0.000029 -0.000044 Rot= 1.000000 -0.000001 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3091 1623. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3674 3584. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000004419 0.000000604 0.000003438 2 9 -0.000000111 -0.000000995 0.000003554 3 9 0.000000511 -0.000000904 0.000000051 4 8 0.000005083 -0.000002828 0.000008532 5 7 0.000001031 -0.000005502 0.000001639 6 7 -0.000000798 0.000000740 -0.000004868 7 7 0.000016119 -0.000002865 -0.000001408 8 7 -0.000005412 0.000001147 -0.000004139 9 7 0.000007624 -0.000005257 -0.000000675 10 6 -0.000002286 -0.000002305 0.000001494 11 6 -0.000011568 -0.000003296 0.000005862 12 6 0.000007103 0.000000990 0.000002106 13 6 -0.000004299 0.000005382 -0.000005994 14 6 -0.000001892 0.000007444 0.000000725 15 6 -0.000002043 0.000003945 -0.000001042 16 6 0.000000679 -0.000001297 -0.000001465 17 6 0.000002069 0.000000445 0.000001068 18 6 -0.000000022 -0.000001876 0.000009261 19 6 -0.000008145 -0.000003189 0.000003512 20 6 0.000002278 0.000002511 -0.000004398 21 6 -0.000002083 -0.000002003 -0.000010429 22 6 0.000007512 -0.000004904 0.000002675 23 6 -0.000000539 0.000001679 0.000000234 24 6 -0.000000593 -0.000003053 0.000001199 25 6 -0.000011295 0.000007414 -0.000003372 26 6 -0.000007400 -0.000001208 -0.000000669 27 6 0.000001599 -0.000001243 -0.000006996 28 6 -0.000004274 0.000002192 0.000000705 29 6 -0.000001859 0.000000199 0.000000153 30 6 0.000004267 0.000002620 -0.000005037 31 6 -0.000002637 0.000003481 0.000005147 32 1 0.000002629 -0.000001086 0.000000431 33 1 -0.000001421 0.000004119 -0.000003712 34 1 0.000002399 -0.000003296 -0.000000391 35 1 -0.000000713 0.000004207 -0.000001808 36 1 -0.000000224 0.000001420 0.000000202 37 1 0.000002822 -0.000001151 -0.000000477 38 1 0.000003911 -0.000001438 -0.000002282 39 1 -0.000001378 -0.000003203 0.000000256 40 1 -0.000003162 -0.000001182 0.000001223 41 1 0.000000010 -0.000001630 -0.000000520 42 1 -0.000001012 0.000000131 0.000001759 43 1 0.000000393 0.000001190 0.000002489 44 1 0.000004747 0.000001233 0.000000176 45 1 0.000001475 0.000002726 -0.000000456 46 1 0.000000429 -0.000001928 -0.000000904 47 1 -0.000002143 0.000000437 0.000000124 48 1 -0.000001800 0.000001383 0.000003028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016119 RMS 0.000003822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011520 RMS 0.000002612 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 DE= -1.34D-09 DEPred=-5.87D-09 R= 2.28D-01 Trust test= 2.28D-01 RLast= 9.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00190 0.00284 0.00369 0.00559 Eigenvalues --- 0.00732 0.00798 0.00873 0.00917 0.01409 Eigenvalues --- 0.01572 0.01687 0.01748 0.01814 0.01889 Eigenvalues --- 0.01905 0.02005 0.02069 0.02110 0.02145 Eigenvalues --- 0.02163 0.02193 0.02226 0.02237 0.02306 Eigenvalues --- 0.02353 0.02369 0.02432 0.02586 0.02659 Eigenvalues --- 0.03045 0.03273 0.03610 0.04224 0.04541 Eigenvalues --- 0.04905 0.04931 0.05144 0.05187 0.05403 Eigenvalues --- 0.05529 0.05596 0.06165 0.06231 0.07131 Eigenvalues --- 0.07455 0.07878 0.08148 0.08927 0.10479 Eigenvalues --- 0.11891 0.12533 0.13457 0.14052 0.14196 Eigenvalues --- 0.14860 0.15008 0.15188 0.15388 0.15440 Eigenvalues --- 0.15773 0.15838 0.15961 0.16172 0.16526 Eigenvalues --- 0.17838 0.17972 0.19394 0.20039 0.20403 Eigenvalues --- 0.20599 0.21170 0.21513 0.21918 0.22182 Eigenvalues --- 0.22600 0.23068 0.23332 0.23703 0.23850 Eigenvalues --- 0.24781 0.24912 0.26714 0.27422 0.27919 Eigenvalues --- 0.28679 0.28710 0.29622 0.30252 0.30514 Eigenvalues --- 0.31909 0.32791 0.33426 0.34041 0.34221 Eigenvalues --- 0.34463 0.34584 0.34743 0.34970 0.35116 Eigenvalues --- 0.35448 0.35501 0.35552 0.35562 0.35599 Eigenvalues --- 0.35672 0.35992 0.36312 0.36479 0.36736 Eigenvalues --- 0.37225 0.38672 0.39054 0.39450 0.40427 Eigenvalues --- 0.40980 0.42150 0.42847 0.43625 0.43874 Eigenvalues --- 0.44473 0.45682 0.46544 0.46607 0.47425 Eigenvalues --- 0.48118 0.48852 0.49183 0.49856 0.50818 Eigenvalues --- 0.51726 0.52454 0.52499 0.54354 0.58895 Eigenvalues --- 0.62213 0.66202 1.26797 Eigenvalue 1 is 3.94D-08 Eigenvector: D76 D15 D18 D75 D14 1 0.25715 0.21987 0.21218 0.21117 0.19061 D74 D17 D16 D19 D81 1 0.18780 0.18292 0.18002 0.17233 -0.16913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 162 161 160 159 158 RFO step: Lambda=-3.09156236D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.23843 -0.17351 -0.17470 1.12984 0.45680 Iteration 1 RMS(Cart)= 0.00145525 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 -0.00015 -0.00015 3.27545 R2 3.24668 0.00000 -0.00001 0.00002 0.00001 3.24669 R3 2.56004 0.00000 0.00000 -0.00008 -0.00007 2.55996 R4 2.54118 0.00000 0.00000 0.00003 0.00003 2.54120 R5 2.65377 0.00001 0.00002 0.00008 0.00009 2.65387 R6 1.84092 0.00000 0.00000 0.00001 0.00001 1.84093 R7 2.55555 0.00000 -0.00002 -0.00011 -0.00013 2.55542 R8 2.54030 0.00000 0.00000 0.00004 0.00004 2.54034 R9 2.73547 -0.00001 -0.00003 0.00004 0.00001 2.73548 R10 2.49451 0.00000 -0.00001 0.00000 -0.00001 2.49450 R11 2.56898 0.00000 0.00000 0.00003 0.00004 2.56902 R12 2.49705 0.00001 0.00002 0.00012 0.00014 2.49719 R13 2.46212 0.00000 0.00000 0.00002 0.00002 2.46213 R14 2.60713 0.00001 0.00002 0.00001 0.00003 2.60716 R15 2.19176 0.00001 0.00001 -0.00003 -0.00002 2.19174 R16 2.04245 0.00000 0.00000 0.00000 0.00001 2.04246 R17 2.04180 0.00001 0.00002 -0.00004 -0.00002 2.04178 R18 2.93581 0.00000 0.00000 0.00015 0.00015 2.93596 R19 2.06054 0.00000 -0.00002 -0.00015 -0.00017 2.06038 R20 2.06042 0.00000 -0.00001 0.00001 0.00001 2.06043 R21 2.95527 0.00000 0.00001 0.00019 0.00020 2.95546 R22 2.88413 0.00000 0.00000 -0.00014 -0.00014 2.88399 R23 2.90169 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84680 0.00000 0.00001 -0.00005 -0.00004 2.84676 R25 2.06383 0.00000 0.00000 -0.00007 -0.00007 2.06376 R26 2.06361 0.00000 0.00001 0.00003 0.00005 2.06365 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 -0.00001 -0.00005 -0.00006 2.06405 R29 2.58135 0.00000 -0.00001 0.00010 0.00010 2.58144 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78677 0.00000 -0.00002 0.00011 0.00009 2.78686 R32 2.71265 0.00000 0.00001 -0.00003 -0.00002 2.71263 R33 2.64604 0.00000 -0.00001 0.00019 0.00017 2.64621 R34 2.64530 -0.00001 -0.00003 0.00003 0.00000 2.64531 R35 2.61839 0.00001 0.00002 0.00000 0.00002 2.61841 R36 2.04924 0.00000 -0.00001 0.00005 0.00004 2.04929 R37 2.64499 -0.00001 -0.00002 -0.00008 -0.00009 2.64490 R38 2.04822 0.00000 -0.00001 0.00000 -0.00001 2.04821 R39 2.64393 0.00000 0.00001 -0.00008 -0.00007 2.64386 R40 2.61939 0.00001 0.00002 -0.00002 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00005 0.00005 2.04848 R42 2.04765 0.00000 -0.00001 -0.00001 -0.00002 2.04764 R43 2.63377 0.00000 0.00001 -0.00009 -0.00007 2.63369 R44 2.63593 0.00000 -0.00001 -0.00010 -0.00010 2.63582 R45 2.61789 0.00000 -0.00001 0.00015 0.00015 2.61803 R46 2.04399 0.00000 0.00001 0.00002 0.00002 2.04401 R47 2.61720 0.00000 0.00000 0.00005 0.00005 2.61726 R48 2.62747 0.00000 -0.00001 0.00009 0.00008 2.62755 R49 2.04688 0.00000 -0.00001 -0.00001 -0.00002 2.04687 R50 2.61593 0.00000 0.00001 -0.00010 -0.00009 2.61584 R51 2.04732 0.00000 0.00000 0.00004 0.00003 2.04735 A1 1.56327 0.00000 0.00002 0.00014 0.00016 1.56342 A2 1.86090 0.00001 0.00004 -0.00022 -0.00018 1.86072 A3 1.91279 0.00000 0.00002 -0.00006 -0.00005 1.91274 A4 2.11267 0.00000 -0.00001 0.00019 0.00018 2.11285 A5 2.25583 0.00000 0.00000 -0.00013 -0.00013 2.25570 A6 1.78829 0.00000 -0.00001 0.00018 0.00017 1.78846 A7 1.78569 0.00000 -0.00001 0.00004 0.00003 1.78572 A8 1.95773 0.00000 0.00001 -0.00002 -0.00001 1.95772 A9 2.00903 0.00000 0.00001 -0.00014 -0.00012 2.00891 A10 2.12273 0.00000 0.00000 0.00025 0.00025 2.12298 A11 2.15140 0.00000 -0.00001 -0.00012 -0.00013 2.15127 A12 1.92896 0.00000 -0.00001 -0.00002 -0.00003 1.92893 A13 2.14434 0.00000 0.00002 0.00021 0.00023 2.14457 A14 2.20986 0.00000 -0.00001 -0.00020 -0.00020 2.20965 A15 1.95449 0.00000 0.00002 -0.00004 -0.00002 1.95448 A16 1.90094 0.00000 -0.00003 -0.00018 -0.00021 1.90073 A17 1.86003 0.00000 0.00001 0.00000 0.00001 1.86004 A18 1.93122 0.00000 -0.00001 0.00001 0.00000 1.93122 A19 1.91786 0.00000 0.00001 -0.00003 -0.00002 1.91784 A20 1.89718 0.00000 0.00000 0.00024 0.00024 1.89742 A21 1.91368 0.00000 -0.00002 0.00004 0.00003 1.91371 A22 1.92942 0.00000 0.00001 -0.00022 -0.00021 1.92921 A23 1.86950 0.00000 0.00003 -0.00015 -0.00012 1.86938 A24 1.91510 0.00000 0.00000 0.00001 0.00001 1.91511 A25 1.90803 0.00000 0.00003 0.00010 0.00013 1.90817 A26 1.92753 -0.00001 -0.00005 0.00021 0.00016 1.92769 A27 1.94405 0.00000 -0.00004 -0.00009 -0.00013 1.94392 A28 1.92665 0.00000 0.00000 0.00010 0.00009 1.92674 A29 1.88491 0.00000 0.00000 0.00022 0.00022 1.88512 A30 1.91487 0.00000 0.00000 -0.00011 -0.00011 1.91476 A31 1.90230 0.00000 0.00000 0.00008 0.00008 1.90237 A32 1.88988 0.00000 0.00004 -0.00018 -0.00014 1.88974 A33 1.92271 0.00000 0.00002 -0.00024 -0.00022 1.92249 A34 1.92543 0.00000 0.00002 0.00021 0.00022 1.92565 A35 1.92875 0.00000 -0.00002 0.00025 0.00023 1.92897 A36 1.89873 0.00000 -0.00001 -0.00010 -0.00011 1.89863 A37 1.89659 0.00000 -0.00001 -0.00008 -0.00008 1.89651 A38 1.89089 0.00000 0.00000 -0.00004 -0.00004 1.89085 A39 1.98476 0.00000 -0.00002 -0.00003 -0.00005 1.98471 A40 2.14615 0.00000 0.00003 0.00008 0.00011 2.14626 A41 2.15219 0.00000 -0.00001 -0.00005 -0.00006 2.15213 A42 1.92596 0.00000 -0.00001 -0.00018 -0.00018 1.92577 A43 2.10985 0.00000 -0.00001 -0.00008 -0.00009 2.10975 A44 2.24716 0.00000 0.00001 0.00027 0.00028 2.24744 A45 1.99295 0.00000 0.00000 0.00009 0.00009 1.99304 A46 2.08175 0.00000 -0.00001 -0.00011 -0.00012 2.08163 A47 2.20843 0.00000 0.00001 0.00002 0.00004 2.20847 A48 2.11338 0.00000 0.00002 0.00005 0.00007 2.11345 A49 2.09043 0.00000 0.00000 -0.00002 -0.00003 2.09040 A50 2.07937 0.00000 -0.00001 -0.00003 -0.00004 2.07933 A51 2.10631 0.00000 0.00002 -0.00001 0.00001 2.10632 A52 2.10023 0.00000 -0.00001 0.00006 0.00005 2.10028 A53 2.07650 0.00000 -0.00001 -0.00005 -0.00007 2.07643 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09930 0.00000 0.00002 -0.00003 -0.00002 2.09928 A56 2.09586 0.00000 -0.00002 0.00004 0.00002 2.09587 A57 2.09184 0.00000 0.00001 0.00019 0.00020 2.09204 A58 2.09296 0.00000 0.00001 -0.00021 -0.00020 2.09277 A59 2.09837 0.00000 -0.00002 0.00002 0.00000 2.09837 A60 2.08797 0.00000 0.00001 0.00009 0.00010 2.08807 A61 2.09560 0.00000 -0.00002 0.00006 0.00004 2.09564 A62 2.09961 0.00000 0.00001 -0.00014 -0.00013 2.09947 A63 2.10630 0.00000 0.00000 -0.00006 -0.00005 2.10625 A64 2.08521 0.00000 -0.00001 0.00005 0.00004 2.08525 A65 2.09166 0.00000 0.00001 0.00001 0.00002 2.09168 A66 2.09916 0.00001 0.00002 -0.00007 -0.00005 2.09911 A67 2.13980 -0.00001 -0.00002 0.00002 0.00000 2.13980 A68 2.04381 0.00000 0.00000 0.00004 0.00004 2.04385 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06902 0.00000 -0.00001 0.00002 0.00002 2.06904 A73 2.07600 0.00000 0.00001 0.00002 0.00003 2.07603 A74 2.13816 0.00000 0.00000 -0.00004 -0.00004 2.13811 A75 2.06208 0.00000 0.00000 -0.00008 -0.00007 2.06201 A76 2.10240 0.00000 0.00000 0.00006 0.00006 2.10245 A77 2.11870 0.00000 0.00000 0.00002 0.00002 2.11872 A78 2.08160 0.00000 0.00000 0.00007 0.00007 2.08167 A79 2.11834 0.00000 0.00001 -0.00012 -0.00011 2.11823 A80 2.08325 0.00000 -0.00001 0.00005 0.00004 2.08328 A81 2.08383 0.00000 -0.00001 0.00001 0.00000 2.08382 A82 2.05164 0.00000 0.00002 0.00000 0.00001 2.05165 A83 2.14768 0.00000 -0.00001 0.00000 0.00000 2.14767 A84 3.14131 0.00001 0.00013 0.00067 0.00080 3.14211 A85 3.14204 0.00000 -0.00006 0.00045 0.00039 3.14243 D1 0.00022 0.00000 0.00001 0.00032 0.00033 0.00055 D2 3.12766 0.00000 0.00000 0.00040 0.00040 3.12806 D3 0.00808 0.00000 0.00000 -0.00011 -0.00011 0.00797 D4 -3.11300 0.00000 0.00002 -0.00027 -0.00025 -3.11325 D5 1.26188 0.00000 0.00011 -0.00022 -0.00012 1.26176 D6 -0.85175 0.00000 0.00012 -0.00013 -0.00001 -0.85176 D7 -2.95267 0.00000 0.00015 -0.00016 -0.00001 -2.95268 D8 0.00517 0.00000 -0.00006 0.00002 -0.00003 0.00513 D9 3.08649 0.00000 0.00005 -0.00007 -0.00002 3.08647 D10 -0.00624 0.00000 0.00007 0.00013 0.00020 -0.00604 D11 -3.14047 0.00000 0.00007 0.00033 0.00039 -3.14008 D12 -3.08115 0.00000 -0.00004 0.00021 0.00017 -3.08098 D13 0.06781 0.00000 -0.00005 0.00041 0.00036 0.06817 D14 -1.58411 0.00000 0.00009 0.00089 0.00097 -1.58314 D15 2.55739 0.00000 0.00010 0.00103 0.00113 2.55851 D16 0.51356 0.00000 0.00011 0.00083 0.00095 0.51451 D17 1.48414 0.00000 0.00021 0.00078 0.00099 1.48513 D18 -0.65755 0.00000 0.00022 0.00092 0.00115 -0.65640 D19 -2.70137 0.00000 0.00024 0.00073 0.00097 -2.70040 D20 -0.00261 0.00000 0.00002 -0.00016 -0.00014 -0.00276 D21 3.13203 0.00000 -0.00004 -0.00038 -0.00042 3.13161 D22 -0.00095 0.00000 0.00002 0.00024 0.00026 -0.00069 D23 -3.13547 0.00000 0.00008 0.00046 0.00054 -3.13492 D24 0.00427 0.00000 -0.00006 -0.00021 -0.00027 0.00400 D25 3.13815 0.00000 -0.00005 -0.00042 -0.00046 3.13769 D26 -0.00848 0.00000 -0.00002 -0.00044 -0.00045 -0.00893 D27 -3.13587 0.00000 0.00000 -0.00052 -0.00052 -3.13639 D28 0.01512 0.00000 0.00002 0.00036 0.00037 0.01549 D29 -3.13636 0.00000 -0.00003 0.00068 0.00066 -3.13571 D30 0.95123 0.00000 -0.00002 -0.00008 -0.00011 0.95113 D31 3.07348 0.00000 -0.00002 -0.00032 -0.00035 3.07314 D32 -1.09339 0.00000 -0.00007 0.00001 -0.00005 -1.09344 D33 3.07563 0.00000 -0.00005 -0.00033 -0.00038 3.07525 D34 -1.08531 0.00000 -0.00005 -0.00057 -0.00062 -1.08593 D35 1.03101 0.00000 -0.00009 -0.00024 -0.00033 1.03068 D36 -1.11238 0.00000 -0.00005 -0.00005 -0.00010 -1.11247 D37 1.00987 0.00000 -0.00005 -0.00029 -0.00034 1.00954 D38 3.12619 0.00000 -0.00009 0.00005 -0.00004 3.12614 D39 -1.04165 0.00000 -0.00002 0.00031 0.00029 -1.04136 D40 1.09015 0.00000 -0.00004 0.00017 0.00013 1.09027 D41 -3.12997 0.00000 0.00000 0.00013 0.00014 -3.12983 D42 3.12875 0.00000 0.00000 0.00039 0.00039 3.12914 D43 -1.02264 0.00000 -0.00002 0.00025 0.00022 -1.02242 D44 1.04043 0.00000 0.00002 0.00021 0.00024 1.04066 D45 1.02421 0.00000 -0.00001 0.00012 0.00011 1.02432 D46 -3.12718 0.00000 -0.00003 -0.00002 -0.00005 -3.12723 D47 -1.06411 0.00000 0.00001 -0.00005 -0.00004 -1.06416 D48 -0.02915 0.00000 0.00015 -0.00054 -0.00039 -0.02954 D49 -3.13870 0.00000 0.00011 -0.00036 -0.00025 -3.13895 D50 2.04315 0.00000 0.00016 -0.00052 -0.00036 2.04279 D51 -1.06640 0.00000 0.00012 -0.00033 -0.00022 -1.06661 D52 -2.13127 0.00000 0.00014 -0.00030 -0.00016 -2.13143 D53 1.04237 0.00000 0.00010 -0.00012 -0.00002 1.04235 D54 1.00687 0.00000 -0.00009 -0.00009 -0.00017 1.00670 D55 3.10341 0.00000 -0.00007 -0.00024 -0.00031 3.10310 D56 -1.08913 0.00000 -0.00008 0.00001 -0.00007 -1.08920 D57 -1.13172 0.00000 -0.00006 -0.00007 -0.00013 -1.13184 D58 0.96483 0.00000 -0.00004 -0.00022 -0.00026 0.96456 D59 3.05547 0.00000 -0.00005 0.00003 -0.00002 3.05545 D60 3.08485 0.00000 -0.00011 0.00017 0.00006 3.08491 D61 -1.10179 0.00000 -0.00009 0.00002 -0.00007 -1.10186 D62 0.98885 0.00000 -0.00010 0.00027 0.00017 0.98902 D63 2.36969 0.00000 -0.00011 0.00012 0.00002 2.36971 D64 -0.78740 0.00000 -0.00012 0.00021 0.00009 -0.78731 D65 -1.76461 0.00000 -0.00015 -0.00001 -0.00016 -1.76477 D66 1.36148 0.00000 -0.00017 0.00008 -0.00008 1.36139 D67 0.30967 0.00000 -0.00013 -0.00009 -0.00021 0.30946 D68 -2.84742 0.00000 -0.00014 0.00000 -0.00014 -2.84756 D69 -0.01465 0.00000 -0.00001 -0.00011 -0.00012 -0.01477 D70 3.13768 0.00000 0.00004 -0.00046 -0.00042 3.13726 D71 3.10437 0.00000 -0.00003 0.00006 0.00003 3.10440 D72 -0.02649 0.00000 0.00002 -0.00029 -0.00028 -0.02676 D73 2.83192 0.00000 0.00019 0.00058 0.00077 2.83269 D74 -0.30748 0.00000 0.00014 0.00083 0.00096 -0.30652 D75 -0.32091 0.00000 0.00014 0.00095 0.00110 -0.31981 D76 2.82289 0.00000 0.00009 0.00120 0.00129 2.82417 D77 3.13245 0.00000 -0.00002 0.00077 0.00075 3.13320 D78 -0.02775 0.00000 -0.00004 0.00037 0.00033 -0.02742 D79 -0.01133 0.00000 0.00003 0.00053 0.00056 -0.01077 D80 3.11165 0.00000 0.00001 0.00013 0.00015 3.11180 D81 -3.13613 0.00000 0.00006 -0.00084 -0.00078 -3.13691 D82 -0.00091 0.00000 0.00001 -0.00050 -0.00049 -0.00141 D83 0.00762 0.00000 0.00001 -0.00060 -0.00060 0.00703 D84 -3.14035 0.00000 -0.00005 -0.00026 -0.00031 -3.14066 D85 0.00732 0.00000 -0.00005 0.00000 -0.00004 0.00728 D86 3.13922 0.00000 -0.00005 -0.00027 -0.00032 3.13890 D87 -3.11591 0.00000 -0.00003 0.00039 0.00037 -3.11555 D88 0.01599 0.00000 -0.00003 0.00012 0.00009 0.01608 D89 3.13805 0.00000 0.00006 -0.00044 -0.00038 3.13767 D90 0.00048 0.00000 0.00002 -0.00047 -0.00045 0.00003 D91 0.00613 0.00000 0.00006 -0.00017 -0.00011 0.00602 D92 -3.13144 0.00000 0.00002 -0.00019 -0.00018 -3.13162 D93 3.14149 0.00000 -0.00001 0.00036 0.00035 -3.14135 D94 0.00300 0.00000 0.00000 0.00033 0.00034 0.00334 D95 -0.00413 0.00000 0.00003 0.00039 0.00042 -0.00371 D96 3.14057 0.00000 0.00004 0.00036 0.00041 3.14098 D97 0.00002 0.00000 -0.00004 0.00015 0.00011 0.00013 D98 -3.13517 0.00000 0.00002 -0.00020 -0.00018 -3.13535 D99 3.13850 0.00000 -0.00006 0.00018 0.00012 3.13862 D100 0.00331 0.00000 0.00000 -0.00017 -0.00017 0.00314 D101 -3.10958 0.00000 0.00001 -0.00010 -0.00008 -3.10966 D102 0.02703 0.00000 0.00000 -0.00034 -0.00034 0.02669 D103 0.00169 0.00000 0.00005 -0.00027 -0.00022 0.00147 D104 3.13830 0.00000 0.00003 -0.00051 -0.00048 3.13783 D105 -0.02225 0.00000 -0.00006 -0.00022 -0.00029 -0.02253 D106 3.10859 0.00000 -0.00002 0.00057 0.00055 3.10914 D107 -3.13275 0.00000 -0.00010 -0.00004 -0.00015 -3.13290 D108 -0.00191 0.00000 -0.00006 0.00075 0.00069 -0.00123 D109 3.13927 0.00000 -0.00004 -0.00025 -0.00030 3.13897 D110 -0.00035 0.00000 -0.00002 -0.00029 -0.00031 -0.00066 D111 0.00269 0.00000 -0.00003 -0.00001 -0.00004 0.00266 D112 -3.13693 0.00000 0.00000 -0.00004 -0.00005 -3.13698 D113 -3.14048 0.00000 0.00002 0.00035 0.00037 -3.14011 D114 0.00052 0.00000 0.00002 0.00047 0.00049 0.00101 D115 -0.00086 0.00000 0.00000 0.00038 0.00038 -0.00048 D116 3.14014 0.00000 0.00000 0.00051 0.00050 3.14064 D117 0.00067 0.00000 -0.00001 0.00008 0.00007 0.00075 D118 3.14116 0.00000 0.00002 0.00024 0.00026 3.14142 D119 -3.14032 0.00000 -0.00001 -0.00004 -0.00005 -3.14037 D120 0.00017 0.00000 0.00002 0.00012 0.00014 0.00030 D121 3.13176 0.00000 0.00008 0.00012 0.00020 3.13196 D122 0.00074 0.00000 0.00004 -0.00066 -0.00062 0.00012 D123 -0.00875 0.00000 0.00006 -0.00004 0.00002 -0.00874 D124 -3.13977 0.00000 0.00002 -0.00082 -0.00080 -3.14058 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.008369 0.000006 NO RMS Displacement 0.001455 0.000004 NO Predicted change in Energy=-1.197673D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993649 7.926750 6.676193 2 9 0 -2.008101 10.812293 2.835912 3 9 0 2.411151 9.471963 -0.000747 4 8 0 1.072193 8.392435 4.469156 5 7 0 1.118218 11.167239 5.085920 6 7 0 2.151433 10.902546 5.917211 7 7 0 2.703258 12.546258 4.465684 8 7 0 -0.512158 7.357353 6.485397 9 7 0 3.792423 4.287437 11.978175 10 6 0 3.072824 11.754098 5.506861 11 6 0 1.467381 12.142583 4.229238 12 6 0 -0.104782 10.395129 5.145336 13 6 0 -0.065074 9.168560 4.192575 14 6 0 -1.365875 8.318893 4.371354 15 6 0 -1.374181 7.103796 3.432587 16 6 0 -1.500026 7.858468 5.799423 17 6 0 -2.210101 7.235122 8.039823 18 6 0 -0.891716 7.006674 7.764612 19 6 0 2.999555 4.748990 11.268595 20 6 0 0.109208 6.429287 8.680935 21 6 0 -0.109115 6.398398 10.063782 22 6 0 0.832733 5.844905 10.916113 23 6 0 2.018263 5.319220 10.389702 24 6 0 2.252004 5.351975 9.010682 25 6 0 1.300767 5.904171 8.167143 26 6 0 0.061583 9.652710 2.750815 27 6 0 1.187144 9.326420 1.996480 28 6 0 1.312349 9.801302 0.701044 29 6 0 0.351604 10.601742 0.105669 30 6 0 -0.776934 10.933487 0.847065 31 6 0 -0.900179 10.458379 2.141367 32 1 0 4.043382 11.810367 5.979119 33 1 0 0.799416 12.523247 3.470084 34 1 0 0.905263 7.946820 5.319203 35 1 0 -2.220645 8.956341 4.135341 36 1 0 -2.758685 7.021750 8.945052 37 1 0 -1.012824 6.824606 10.485279 38 1 0 0.658132 5.826685 11.985666 39 1 0 3.171339 4.944622 8.605761 40 1 0 1.475774 5.926029 7.098029 41 1 0 1.960785 8.706752 2.429427 42 1 0 0.483835 10.955480 -0.909520 43 1 0 -1.560660 11.556424 0.432939 44 1 0 -0.945165 11.045179 4.900477 45 1 0 -0.211022 10.059772 6.177358 46 1 0 -0.494615 6.482432 3.613746 47 1 0 -2.270400 6.501809 3.598885 48 1 0 -1.365473 7.426111 2.389012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903613 0.000000 3 F 8.728177 5.419678 0.000000 4 O 4.649619 4.243985 4.789386 0.000000 5 N 5.471489 3.868126 5.515417 2.842895 0.000000 6 N 5.991935 5.177284 6.093952 3.092294 1.352272 7 N 7.660349 5.278229 5.430067 4.462581 2.190602 8 N 2.553119 5.243395 7.422087 2.765284 4.374002 9 N 9.349139 12.641234 13.125616 8.979757 10.098823 10 C 7.267601 5.816937 5.998308 4.047237 2.083765 11 C 6.607695 3.973664 5.090746 3.778537 1.344290 12 C 4.096580 3.021604 5.802097 2.419354 1.447555 13 C 4.035716 2.884050 4.879312 1.404366 2.488567 14 C 2.848808 2.997846 5.891584 2.441137 3.846349 15 C 3.717649 3.809307 5.632471 2.952932 5.045506 16 C 1.733291 4.214928 7.179320 2.944664 4.279282 17 C 1.718076 6.318042 9.539926 4.986231 5.938417 18 C 2.539551 6.326226 8.791324 4.078886 5.340930 19 C 8.191875 11.530412 12.233183 7.951214 9.108173 20 C 3.986114 7.606446 9.483059 4.745564 6.032447 21 C 4.704483 8.679328 10.820965 6.055702 7.001950 22 C 6.078832 9.901259 11.611407 6.936174 7.899360 23 C 6.760816 10.170802 11.196476 6.737401 7.946037 24 C 6.292550 9.278542 9.909868 5.591226 7.106794 25 C 4.975516 7.966197 8.982011 4.463050 6.101405 26 C 5.265167 2.373914 3.622737 2.358457 2.977078 27 C 6.429450 3.622438 2.346975 2.645688 3.596944 28 C 7.599866 4.074942 1.344746 4.030043 4.596805 29 C 7.843346 3.614798 2.351480 4.943713 5.070541 30 C 6.923368 2.342215 3.608147 4.795389 4.649100 31 C 5.599679 1.354673 4.065289 3.684695 3.639616 32 H 8.067726 6.891759 6.625037 4.773909 3.125380 33 H 6.767146 3.348386 4.894353 4.258656 2.133382 34 H 4.128358 4.781774 5.735471 0.974177 3.235873 35 H 2.848424 2.275577 6.231102 3.357411 4.115784 36 H 2.453967 7.228636 10.618760 6.048806 6.863553 37 H 4.432553 8.683607 11.344111 6.557372 7.249337 38 H 6.777631 10.755607 12.650503 7.953141 8.737259 39 H 7.115012 9.723545 9.754316 5.779735 7.438115 40 H 4.914934 7.360611 7.990069 3.627260 5.625541 41 H 6.571898 4.511163 2.587300 2.246972 3.717644 42 H 8.877451 4.500945 2.596390 5.987112 6.032627 43 H 7.362486 2.555037 4.506478 5.764875 5.383130 44 H 4.132076 2.333773 6.145068 3.360480 2.075292 45 H 3.541417 3.867951 6.737232 2.710095 2.045629 46 H 4.208302 4.652243 5.517729 2.614331 5.168747 47 H 3.467473 4.385340 6.610301 3.937610 5.954851 48 H 4.613190 3.475474 4.915215 3.347088 5.238137 6 7 8 9 10 6 N 0.000000 7 N 2.261245 0.000000 8 N 4.470565 6.429843 0.000000 9 N 9.120735 11.217483 7.623937 0.000000 10 C 1.320034 1.359465 5.756822 9.906905 0.000000 11 C 2.203377 1.321458 5.648651 11.276310 2.088226 12 C 2.437985 3.601996 3.345116 9.958905 3.474864 13 C 3.300603 4.375739 2.955908 9.966003 4.273026 14 C 4.629945 5.868335 2.474383 10.036155 5.726435 15 C 5.747505 6.878458 3.182298 10.375584 6.760456 16 C 4.755359 6.435979 1.302904 8.884777 6.014356 17 C 6.080992 8.069928 2.305253 7.760783 7.399077 18 C 5.277449 7.381989 1.379649 6.862181 6.584304 19 C 8.198956 10.352042 6.481873 1.159817 9.070529 20 C 5.640824 7.868593 2.463288 5.387522 6.871053 21 C 6.526215 8.777490 3.726511 4.831465 7.718406 22 C 7.232408 9.487625 4.871086 3.509052 8.318448 23 C 7.155029 9.369807 5.079431 2.595278 8.146281 24 C 6.355196 8.521640 4.247258 3.508867 7.344228 25 C 5.547033 7.732082 2.868223 4.831785 6.666253 26 C 3.994450 4.276896 4.420967 11.307055 4.591208 27 C 4.334301 4.331620 5.187989 11.480988 4.666067 28 C 5.396777 4.862297 6.539147 12.795592 5.478007 29 C 6.091296 5.321762 7.209235 13.880421 6.156771 30 C 5.855141 5.273251 6.682038 13.745931 6.099814 31 C 4.875102 4.769324 5.351403 12.524529 5.365649 32 H 2.099391 2.151267 6.390508 9.625286 1.080822 33 H 3.231571 2.148573 6.123626 12.213692 3.147766 34 H 3.262955 5.011598 1.927838 8.128265 4.385078 35 H 5.106647 6.102578 3.316391 10.930036 6.142420 36 H 6.952529 8.967594 3.348046 7.719671 8.259708 37 H 6.892704 9.098466 4.066146 5.635279 8.110306 38 H 8.051116 10.290060 5.827992 3.491865 9.107134 39 H 6.615540 8.668576 4.887266 3.491535 7.482102 40 H 5.159125 7.229342 2.525050 5.645146 6.248901 41 H 4.125833 4.409015 4.938342 10.680067 4.471414 42 H 7.027656 6.029033 8.283919 14.882951 6.964955 43 H 6.654655 5.951790 7.440685 14.655584 6.874077 44 H 3.262363 3.969039 4.037267 10.872241 4.124864 45 H 2.521733 4.195887 2.736539 9.110264 3.755523 46 H 5.643132 6.908124 3.002028 9.651962 6.640856 47 H 6.655354 7.875531 3.486448 10.577040 7.731556 48 H 6.074736 6.861709 4.184883 11.331691 6.939087 11 12 13 14 15 11 C 0.000000 12 C 2.522802 0.000000 13 C 3.345829 1.553641 0.000000 14 C 4.761107 2.549540 1.563963 0.000000 15 C 5.839392 3.921447 2.560194 1.535517 0.000000 16 C 5.442851 2.968026 2.521387 1.506443 2.487425 17 C 7.219945 4.774523 4.810473 3.917262 4.684297 18 C 6.666466 4.354480 4.256353 3.668916 4.359890 19 C 10.323048 8.888762 8.887892 8.909160 9.277807 20 C 7.369124 5.317344 5.261118 4.931426 5.495503 21 C 8.338040 6.337585 6.492058 6.137710 6.787542 22 C 9.207487 7.408464 7.553722 7.334055 7.903065 23 C 9.209401 7.601023 7.586969 7.528011 7.943226 24 C 8.342074 6.777074 6.568815 6.589007 6.879915 25 C 7.379203 5.592458 5.321555 5.229711 5.568704 26 C 3.218924 2.512488 1.526144 2.538278 3.003863 27 C 3.604791 3.567423 2.532943 3.629469 3.682777 28 C 4.237191 4.702406 3.806368 4.779288 4.685648 29 C 4.541252 5.064506 4.350911 5.133926 5.126630 30 C 4.235323 4.383691 3.848915 4.427591 4.659201 31 C 3.577862 3.108132 2.562906 3.125238 3.625624 32 H 3.131809 4.461542 5.200989 6.635914 7.614894 33 H 1.080462 2.855334 3.538821 4.814287 5.839210 34 H 4.371319 2.654173 1.924447 2.488960 3.076665 35 H 4.874679 2.750832 2.166749 1.092096 2.154597 36 H 8.143799 5.732427 5.869444 4.953908 5.684263 37 H 8.577316 6.487539 6.781628 6.303778 7.067460 38 H 10.035319 8.260922 8.510196 8.263502 8.883494 39 H 8.594654 7.239857 6.913193 7.064150 7.217029 40 H 6.846574 5.126794 4.618429 4.608202 4.790077 41 H 3.909949 3.807013 2.725080 3.871458 3.833770 42 H 5.365017 6.109152 5.433760 6.185519 6.094389 43 H 4.891268 5.067038 4.698248 5.102025 5.372016 44 H 2.734088 1.090305 2.190293 2.808844 4.227677 45 H 3.309125 1.090331 2.180579 2.761521 4.198154 46 H 6.022091 4.219826 2.781157 2.169253 1.092039 47 H 6.796079 4.715862 3.511053 2.171790 1.092361 48 H 5.801431 4.242845 2.824890 2.174107 1.092251 16 17 18 19 20 16 C 0.000000 17 C 2.431493 0.000000 18 C 2.226558 1.366041 0.000000 19 C 7.734787 6.614101 5.702370 0.000000 20 C 3.596568 2.537634 1.474745 4.227705 0.000000 21 C 4.717117 3.034907 2.503727 3.719670 1.400317 22 C 5.972999 4.411869 3.775631 2.453648 2.420953 23 C 6.316391 5.203045 4.266917 1.435461 2.792244 24 C 5.538268 4.939553 3.764797 2.453690 2.420931 25 C 4.155696 3.756838 2.486870 3.720125 1.399836 26 C 3.866774 6.243308 5.748778 10.258203 6.749744 27 C 4.882432 7.241326 6.555473 10.498087 7.364595 28 C 6.138202 8.535257 7.909604 11.834089 8.746238 29 C 6.585812 8.991511 8.551594 12.879335 9.539565 30 C 5.874049 8.213869 7.955218 12.693233 9.079789 31 C 4.527773 6.848143 6.598123 11.450386 7.747153 32 H 6.810225 8.017819 7.114678 8.884322 7.192604 33 H 5.698545 7.609466 7.192738 11.229268 8.047714 34 H 2.454349 4.196877 3.176953 7.071594 3.773307 35 H 2.119855 4.267046 4.328840 9.789566 5.698827 36 H 3.489885 1.079773 2.208900 6.612233 2.940337 37 H 4.823223 2.753588 2.729441 4.584861 2.161225 38 H 6.859693 5.077414 4.648839 2.675421 3.403777 39 H 6.179618 5.875931 4.633358 2.675531 3.403899 40 H 3.778370 4.023229 2.686473 4.593577 2.150898 41 H 4.904455 7.144126 6.284205 9.740319 6.906268 42 H 7.650954 10.059279 9.629422 13.898052 10.611484 43 H 6.517492 8.772691 8.654544 13.584851 9.854208 44 H 3.357246 5.096282 4.951328 9.785486 6.058879 45 H 2.578780 3.929853 3.507724 8.027011 4.421636 46 H 2.771554 4.806204 4.202643 8.591319 5.103315 47 H 2.697475 4.501480 4.416892 9.469385 5.612042 48 H 3.440341 5.716777 5.412712 10.250241 6.538856 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407610 1.399619 0.000000 24 C 2.789068 2.426515 1.399072 0.000000 25 C 2.414387 2.789158 2.407642 1.386121 0.000000 26 C 8.006196 9.042463 8.997796 7.904442 6.702517 27 C 8.679572 9.581566 9.337805 8.131985 7.057038 28 C 10.062862 10.964978 10.698480 9.472568 8.422018 29 C 10.818705 11.820519 11.680930 10.510510 9.378456 30 C 10.293731 11.396070 11.419065 10.342745 9.121096 31 C 8.937220 10.063960 10.147083 9.121355 7.867334 32 H 7.950919 8.382655 8.104896 7.355966 6.869682 33 H 9.045223 10.002235 10.063037 9.177983 8.131782 34 H 5.092897 5.979022 5.818334 4.708922 3.526981 35 H 6.793235 8.061204 8.385346 7.534254 6.162102 36 H 2.942847 4.262433 5.273031 5.281994 4.281737 37 H 1.084437 2.133428 3.385678 3.873265 3.402008 38 H 2.146896 1.083865 2.157448 3.408271 3.872997 39 H 3.873069 3.408418 2.156931 1.084009 2.147594 40 H 3.395688 3.872705 3.390815 2.142501 1.083563 41 H 8.239925 9.026988 8.651281 7.392716 6.419616 42 H 11.896720 12.887408 12.719839 11.529792 10.419640 43 H 11.021132 12.175661 12.282041 11.252078 9.997681 44 H 6.996519 8.148107 8.467591 7.715455 6.491939 45 H 5.340444 6.427311 6.722082 6.021427 4.849100 46 H 6.462092 7.449352 7.319918 6.160257 4.928610 47 H 6.817386 7.975135 8.118272 7.145754 5.829183 48 H 7.844535 8.946719 8.938663 7.825260 6.543083 26 27 28 29 30 26 C 0.000000 27 C 1.393690 0.000000 28 C 2.405837 1.385403 0.000000 29 C 2.825167 2.428937 1.384993 0.000000 30 C 2.442901 2.785933 2.380813 1.390439 0.000000 31 C 1.394818 2.378916 2.720581 2.394072 1.384245 32 H 5.561668 5.494497 6.273194 7.041833 7.095233 33 H 3.049873 3.541404 3.916588 3.900257 3.448542 34 H 3.196635 3.608774 4.993217 5.876741 5.634713 35 H 2.758698 4.040386 4.999040 5.055894 4.099533 36 H 7.296879 8.316473 9.605357 10.031197 9.209040 37 H 8.305087 9.119136 10.488012 11.129453 10.480158 38 H 10.013832 10.597729 11.981998 12.807399 12.337231 39 H 8.131240 8.174337 9.461910 10.592708 10.566585 40 H 5.897996 6.137734 7.481034 8.486409 8.320089 41 H 2.145948 1.081644 2.146117 3.402984 3.867470 42 H 3.908139 3.404896 2.147668 1.083155 2.162317 43 H 3.410036 3.868851 3.377353 2.162239 1.083410 44 H 2.752010 3.991751 4.927356 4.986826 4.058439 45 H 3.461389 4.469051 5.690122 6.121739 5.430990 46 H 3.332368 3.678605 4.771148 5.476441 5.248440 47 H 4.010679 4.743495 5.667471 5.990569 5.426115 48 H 2.669295 3.206417 3.957461 4.271608 3.876295 31 32 33 34 35 31 C 0.000000 32 H 6.402735 0.000000 33 H 2.986267 4.162544 0.000000 34 H 4.434658 5.020984 4.937016 0.000000 35 H 2.824125 7.126220 4.720822 3.491699 0.000000 36 H 7.845673 8.831519 8.538257 5.237083 5.212048 37 H 9.101531 8.410025 9.218009 5.623767 6.806235 38 H 10.990503 9.129238 10.834161 6.999841 8.928029 39 H 9.421633 7.402578 9.457101 4.994973 8.071681 40 H 7.124314 6.516901 7.559281 2.751963 5.623506 41 H 3.366942 5.154604 4.122787 3.168980 4.522920 42 H 3.386815 7.800933 4.662447 6.930125 6.063117 43 H 2.135571 7.888592 3.965975 6.556340 4.572067 44 H 2.821178 5.160870 2.697086 3.633077 2.564279 45 H 4.113764 4.604762 3.797239 2.539112 3.070176 46 H 4.259171 7.387509 6.179531 2.648145 3.061286 47 H 4.433544 8.585461 6.760035 3.890036 2.512964 48 H 3.077739 7.833663 5.642362 3.743447 2.474387 36 37 38 39 40 36 H 0.000000 37 H 2.336492 0.000000 38 H 4.727384 2.457459 0.000000 39 H 6.292437 4.957232 4.303255 0.000000 40 H 4.747919 4.298142 4.956552 2.472116 0.000000 41 H 8.219854 8.790994 10.065456 7.332542 5.455594 42 H 11.095078 12.212516 13.878788 11.571243 9.507900 43 H 9.718775 11.123838 13.085047 11.528346 9.238220 44 H 5.986269 7.000559 8.944448 8.239632 6.074197 45 H 4.835317 5.446776 7.239537 6.595625 4.558591 46 H 5.817190 6.899535 8.476313 6.381558 4.041317 47 H 5.393539 7.007718 8.908995 7.556862 5.158425 48 H 6.714626 8.126236 9.937249 8.086310 5.700682 41 42 43 44 45 41 H 0.000000 42 H 4.287975 0.000000 43 H 4.950472 2.518589 0.000000 44 H 4.474246 5.983824 4.538623 0.000000 45 H 4.538106 7.176974 6.087679 1.772122 0.000000 46 H 3.518409 6.436262 6.082712 4.762073 4.410204 47 H 4.912468 6.909900 6.006337 4.908422 4.852697 48 H 3.564501 5.172688 4.574255 4.425130 4.756101 46 47 48 46 H 0.000000 47 H 1.775953 0.000000 48 H 1.774514 1.771164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318958 0.0730073 0.0655525 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5543277804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5118729969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000994 -0.000295 0.000402 Rot= 1.000000 0.000014 0.000005 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3665 3568. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680078 A.U. after 7 cycles NFock= 7 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 -0.000050486 0.000030771 0.000010855 2 9 -0.000012895 0.000019109 0.000030741 3 9 -0.000017173 -0.000008295 0.000006149 4 8 -0.000029956 0.000014726 0.000038587 5 7 0.000009136 0.000053076 -0.000055303 6 7 0.000025495 -0.000047499 0.000083911 7 7 -0.000062773 0.000005582 0.000017644 8 7 -0.000008927 0.000039227 0.000043337 9 7 0.000015132 0.000005845 0.000039037 10 6 -0.000052169 0.000020470 -0.000062454 11 6 0.000095653 0.000011551 0.000009872 12 6 0.000083270 -0.000053470 -0.000010266 13 6 -0.000003198 -0.000036248 0.000054832 14 6 -0.000004953 -0.000007369 -0.000031091 15 6 0.000033091 -0.000033968 0.000012168 16 6 0.000035149 -0.000025231 0.000012782 17 6 0.000052527 0.000008622 -0.000067899 18 6 0.000000210 -0.000041778 0.000049397 19 6 -0.000011949 -0.000040169 -0.000039520 20 6 -0.000027948 -0.000008751 0.000040703 21 6 0.000009528 0.000026946 -0.000061565 22 6 -0.000025620 0.000032610 0.000005217 23 6 0.000014484 -0.000015028 0.000011120 24 6 0.000030004 -0.000017081 -0.000058325 25 6 -0.000021095 0.000024383 0.000025392 26 6 0.000005243 0.000013603 0.000027410 27 6 0.000054542 0.000027899 -0.000077428 28 6 -0.000023965 0.000002247 0.000037040 29 6 -0.000001030 -0.000022795 0.000050448 30 6 0.000018457 0.000027453 -0.000074618 31 6 -0.000052073 -0.000042443 -0.000030146 32 1 -0.000002817 -0.000032780 -0.000000592 33 1 -0.000015655 -0.000021431 -0.000010956 34 1 0.000024261 -0.000007089 0.000003875 35 1 -0.000005540 0.000032836 -0.000023858 36 1 0.000014360 -0.000005564 0.000003255 37 1 0.000011440 -0.000013328 -0.000014902 38 1 0.000001794 -0.000003659 0.000000844 39 1 -0.000009562 0.000007289 0.000016512 40 1 -0.000001549 -0.000002417 -0.000000746 41 1 -0.000010794 -0.000003494 -0.000012614 42 1 0.000003852 0.000007665 0.000000090 43 1 0.000010695 0.000004716 0.000016526 44 1 -0.000056705 0.000022481 -0.000000758 45 1 -0.000013536 0.000006989 -0.000003168 46 1 -0.000013015 -0.000000309 -0.000011332 47 1 -0.000010044 0.000017061 0.000011817 48 1 -0.000002897 0.000027038 -0.000012017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095653 RMS 0.000031188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000080678 RMS 0.000019409 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 DE= 3.31D-07 DEPred=-1.20D-08 R=-2.76D+01 Trust test=-2.76D+01 RLast= 4.99D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00194 0.00341 0.00410 0.00469 Eigenvalues --- 0.00760 0.00801 0.00903 0.01229 0.01400 Eigenvalues --- 0.01530 0.01649 0.01784 0.01872 0.01888 Eigenvalues --- 0.01970 0.01980 0.02068 0.02117 0.02143 Eigenvalues --- 0.02161 0.02198 0.02221 0.02236 0.02338 Eigenvalues --- 0.02367 0.02376 0.02543 0.02615 0.02642 Eigenvalues --- 0.02826 0.03061 0.03512 0.03789 0.04264 Eigenvalues --- 0.04905 0.04960 0.05047 0.05265 0.05320 Eigenvalues --- 0.05498 0.05610 0.05832 0.06186 0.07186 Eigenvalues --- 0.07389 0.07885 0.08171 0.08913 0.10534 Eigenvalues --- 0.11940 0.12787 0.13311 0.13742 0.14414 Eigenvalues --- 0.14869 0.14959 0.15110 0.15363 0.15544 Eigenvalues --- 0.15660 0.15826 0.15961 0.16086 0.16529 Eigenvalues --- 0.17462 0.18020 0.18902 0.20040 0.20260 Eigenvalues --- 0.20575 0.21081 0.21719 0.21768 0.22196 Eigenvalues --- 0.22596 0.22858 0.23289 0.23679 0.23757 Eigenvalues --- 0.24365 0.24906 0.26270 0.27469 0.27894 Eigenvalues --- 0.28163 0.28775 0.29665 0.30201 0.30968 Eigenvalues --- 0.31392 0.31993 0.33438 0.33767 0.34114 Eigenvalues --- 0.34353 0.34489 0.34724 0.34977 0.35238 Eigenvalues --- 0.35413 0.35501 0.35544 0.35572 0.35644 Eigenvalues --- 0.35663 0.36009 0.36046 0.36439 0.36573 Eigenvalues --- 0.37094 0.37474 0.38943 0.39431 0.40233 Eigenvalues --- 0.40538 0.42359 0.42806 0.43659 0.44242 Eigenvalues --- 0.44384 0.45379 0.46444 0.46974 0.47549 Eigenvalues --- 0.48113 0.49070 0.49547 0.49702 0.50725 Eigenvalues --- 0.51883 0.52040 0.52754 0.54261 0.58896 Eigenvalues --- 0.62144 0.67088 1.26726 Eigenvalue 1 is 2.45D-06 Eigenvector: D31 D34 D32 D35 D73 1 0.26146 0.25987 0.25152 0.24993 0.23270 D75 D74 D37 D6 D76 1 0.21613 0.19096 0.18363 -0.17748 0.17439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 163 162 161 160 159 RFO step: Lambda=-2.16984308D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.00805 0.06434 0.04218 0.63752 0.24791 Iteration 1 RMS(Cart)= 0.00155326 RMS(Int)= 0.00000048 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 3.27545 0.00002 0.00015 0.00001 0.00016 3.27561 R2 3.24669 0.00001 -0.00001 0.00001 -0.00001 3.24669 R3 2.55996 0.00003 0.00008 0.00001 0.00008 2.56004 R4 2.54120 -0.00001 -0.00002 -0.00001 -0.00003 2.54117 R5 2.65387 0.00000 -0.00007 -0.00001 -0.00008 2.65379 R6 1.84093 0.00000 -0.00001 0.00001 0.00000 1.84092 R7 2.55542 0.00001 0.00011 -0.00001 0.00010 2.55553 R8 2.54034 -0.00002 -0.00004 0.00000 -0.00004 2.54030 R9 2.73548 -0.00001 -0.00004 -0.00002 -0.00006 2.73542 R10 2.49450 -0.00001 0.00001 0.00000 0.00001 2.49451 R11 2.56902 0.00000 -0.00004 0.00000 -0.00004 2.56898 R12 2.49719 -0.00008 -0.00012 0.00000 -0.00012 2.49708 R13 2.46213 0.00001 -0.00002 0.00000 -0.00002 2.46211 R14 2.60716 -0.00003 -0.00002 0.00000 -0.00002 2.60714 R15 2.19174 0.00003 0.00003 0.00000 0.00003 2.19176 R16 2.04246 -0.00001 -0.00001 0.00000 -0.00001 2.04245 R17 2.04178 0.00001 0.00004 0.00000 0.00004 2.04181 R18 2.93596 -0.00004 -0.00015 0.00000 -0.00014 2.93581 R19 2.06038 0.00006 0.00016 0.00000 0.00016 2.06053 R20 2.06043 0.00000 -0.00001 0.00000 -0.00001 2.06042 R21 2.95546 -0.00005 -0.00020 0.00001 -0.00019 2.95527 R22 2.88399 0.00003 0.00014 0.00001 0.00015 2.88414 R23 2.90171 0.00000 -0.00001 0.00001 0.00000 2.90171 R24 2.84676 0.00001 0.00005 0.00001 0.00006 2.84682 R25 2.06376 0.00003 0.00008 0.00000 0.00007 2.06384 R26 2.06365 -0.00001 -0.00004 0.00000 -0.00003 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06405 0.00002 0.00005 0.00000 0.00005 2.06411 R29 2.58144 -0.00004 -0.00010 0.00000 -0.00010 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78686 -0.00003 -0.00010 0.00000 -0.00010 2.78676 R32 2.71263 0.00002 0.00003 -0.00001 0.00002 2.71265 R33 2.64621 -0.00008 -0.00018 0.00000 -0.00018 2.64604 R34 2.64531 -0.00001 -0.00002 0.00001 -0.00002 2.64529 R35 2.61841 -0.00001 -0.00001 0.00000 -0.00001 2.61840 R36 2.04929 -0.00002 -0.00005 0.00000 -0.00005 2.04924 R37 2.64490 0.00003 0.00008 0.00000 0.00008 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64386 0.00003 0.00007 0.00000 0.00007 2.64394 R40 2.61939 0.00001 0.00001 0.00000 0.00001 2.61940 R41 2.04848 -0.00002 -0.00005 0.00000 -0.00005 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63369 0.00004 0.00009 -0.00001 0.00008 2.63377 R44 2.63582 0.00004 0.00010 0.00000 0.00011 2.63593 R45 2.61803 -0.00006 -0.00015 0.00000 -0.00015 2.61788 R46 2.04401 -0.00001 -0.00002 0.00000 -0.00002 2.04399 R47 2.61726 -0.00003 -0.00005 0.00000 -0.00005 2.61720 R48 2.62755 -0.00003 -0.00008 0.00000 -0.00008 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61584 0.00003 0.00010 0.00000 0.00010 2.61594 R51 2.04735 -0.00001 -0.00003 0.00000 -0.00003 2.04731 A1 1.56342 -0.00004 -0.00015 0.00000 -0.00015 1.56327 A2 1.86072 0.00005 0.00021 -0.00001 0.00020 1.86092 A3 1.91274 0.00003 0.00006 0.00000 0.00006 1.91280 A4 2.11285 -0.00004 -0.00018 0.00000 -0.00017 2.11268 A5 2.25570 0.00000 0.00012 0.00000 0.00012 2.25582 A6 1.78846 -0.00007 -0.00017 0.00001 -0.00016 1.78830 A7 1.78572 -0.00001 -0.00003 0.00000 -0.00003 1.78569 A8 1.95772 0.00001 0.00002 0.00001 0.00003 1.95775 A9 2.00891 0.00004 0.00013 -0.00001 0.00012 2.00903 A10 2.12298 -0.00005 -0.00025 0.00000 -0.00025 2.12273 A11 2.15127 0.00000 0.00013 0.00001 0.00013 2.15140 A12 1.92893 0.00000 0.00002 0.00000 0.00002 1.92895 A13 2.14457 -0.00002 -0.00021 0.00001 -0.00021 2.14437 A14 2.20965 0.00002 0.00020 0.00000 0.00019 2.20985 A15 1.95448 -0.00001 0.00003 -0.00001 0.00002 1.95450 A16 1.90073 0.00001 0.00018 0.00001 0.00019 1.90092 A17 1.86004 0.00001 -0.00001 0.00002 0.00001 1.86005 A18 1.93122 -0.00001 -0.00001 -0.00001 -0.00002 1.93121 A19 1.91784 0.00001 0.00003 0.00001 0.00004 1.91788 A20 1.89742 -0.00001 -0.00024 -0.00001 -0.00025 1.89716 A21 1.91371 -0.00001 -0.00004 0.00001 -0.00003 1.91368 A22 1.92921 0.00001 0.00022 0.00001 0.00024 1.92944 A23 1.86938 0.00003 0.00014 -0.00001 0.00013 1.86951 A24 1.91511 0.00001 -0.00001 0.00001 0.00000 1.91510 A25 1.90817 -0.00001 -0.00012 -0.00001 -0.00014 1.90803 A26 1.92769 -0.00002 -0.00019 0.00000 -0.00019 1.92750 A27 1.94392 0.00001 0.00011 0.00000 0.00011 1.94403 A28 1.92674 -0.00002 -0.00009 0.00001 -0.00008 1.92666 A29 1.88512 -0.00001 -0.00023 0.00000 -0.00023 1.88490 A30 1.91476 0.00001 0.00011 0.00000 0.00011 1.91487 A31 1.90237 -0.00001 -0.00007 0.00000 -0.00007 1.90230 A32 1.88974 0.00001 0.00017 -0.00001 0.00016 1.88990 A33 1.92249 0.00003 0.00023 -0.00001 0.00022 1.92271 A34 1.92565 -0.00003 -0.00021 0.00001 -0.00020 1.92545 A35 1.92897 -0.00003 -0.00023 -0.00001 -0.00024 1.92873 A36 1.89863 0.00001 0.00010 0.00001 0.00010 1.89873 A37 1.89651 0.00000 0.00008 0.00000 0.00007 1.89658 A38 1.89085 0.00002 0.00004 0.00000 0.00004 1.89089 A39 1.98471 0.00001 0.00004 0.00000 0.00003 1.98474 A40 2.14626 -0.00001 -0.00009 0.00000 -0.00008 2.14617 A41 2.15213 0.00000 0.00005 0.00000 0.00005 2.15218 A42 1.92577 0.00005 0.00018 0.00000 0.00019 1.92596 A43 2.10975 -0.00001 0.00008 0.00000 0.00008 2.10983 A44 2.24744 -0.00004 -0.00027 0.00000 -0.00027 2.24718 A45 1.99304 -0.00003 -0.00009 -0.00001 -0.00010 1.99294 A46 2.08163 0.00002 0.00011 0.00000 0.00012 2.08175 A47 2.20847 0.00000 -0.00002 0.00000 -0.00002 2.20845 A48 2.11345 -0.00002 -0.00006 0.00001 -0.00006 2.11340 A49 2.09040 0.00001 0.00003 0.00000 0.00003 2.09043 A50 2.07933 0.00001 0.00003 -0.00001 0.00003 2.07935 A51 2.10632 0.00001 0.00001 0.00000 0.00001 2.10633 A52 2.10028 -0.00001 -0.00005 0.00000 -0.00005 2.10022 A53 2.07643 0.00000 0.00005 0.00000 0.00005 2.07648 A54 2.08799 0.00000 0.00001 0.00000 0.00001 2.08799 A55 2.09928 0.00000 0.00003 0.00000 0.00003 2.09931 A56 2.09587 0.00000 -0.00003 0.00000 -0.00003 2.09584 A57 2.09204 -0.00001 -0.00019 0.00000 -0.00019 2.09185 A58 2.09277 0.00003 0.00021 0.00000 0.00020 2.09297 A59 2.09837 -0.00002 -0.00001 0.00000 -0.00002 2.09836 A60 2.08807 -0.00002 -0.00009 0.00000 -0.00008 2.08799 A61 2.09564 0.00000 -0.00005 0.00000 -0.00006 2.09558 A62 2.09947 0.00002 0.00014 0.00000 0.00014 2.09961 A63 2.10625 0.00001 0.00005 0.00000 0.00006 2.10630 A64 2.08525 -0.00001 -0.00004 0.00000 -0.00004 2.08520 A65 2.09168 -0.00001 -0.00002 0.00000 -0.00002 2.09166 A66 2.09911 0.00004 0.00006 -0.00001 0.00006 2.09917 A67 2.13980 -0.00003 -0.00002 0.00000 -0.00001 2.13979 A68 2.04385 -0.00001 -0.00004 0.00000 -0.00004 2.04381 A69 2.09305 0.00000 -0.00001 0.00000 0.00000 2.09305 A70 2.08877 0.00001 0.00000 -0.00001 0.00000 2.08877 A71 2.10135 0.00000 0.00000 0.00001 0.00001 2.10136 A72 2.06904 -0.00002 -0.00002 0.00000 -0.00002 2.06902 A73 2.07603 -0.00001 -0.00002 0.00000 -0.00002 2.07601 A74 2.13811 0.00002 0.00004 0.00000 0.00004 2.13815 A75 2.06201 0.00002 0.00007 0.00000 0.00008 2.06209 A76 2.10245 -0.00001 -0.00006 -0.00001 -0.00006 2.10239 A77 2.11872 -0.00001 -0.00002 0.00000 -0.00001 2.11871 A78 2.08167 -0.00002 -0.00007 0.00000 -0.00007 2.08160 A79 2.11823 0.00002 0.00012 0.00001 0.00012 2.11836 A80 2.08328 0.00000 -0.00005 -0.00001 -0.00005 2.08323 A81 2.08382 -0.00001 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00002 0.00000 0.00000 0.00000 2.05165 A83 2.14767 -0.00001 0.00000 0.00000 0.00000 2.14767 A84 3.14211 -0.00006 -0.00070 -0.00001 -0.00071 3.14140 A85 3.14243 -0.00003 -0.00043 -0.00005 -0.00048 3.14195 D1 0.00055 -0.00001 -0.00033 0.00000 -0.00033 0.00022 D2 3.12806 -0.00001 -0.00037 -0.00001 -0.00038 3.12768 D3 0.00797 0.00001 0.00012 0.00000 0.00012 0.00809 D4 -3.11325 0.00001 0.00026 0.00001 0.00027 -3.11298 D5 1.26176 0.00000 0.00024 0.00000 0.00024 1.26200 D6 -0.85176 -0.00001 0.00014 -0.00003 0.00011 -0.85165 D7 -2.95268 0.00000 0.00015 -0.00002 0.00013 -2.95255 D8 0.00513 0.00000 0.00001 -0.00001 0.00000 0.00514 D9 3.08647 0.00000 0.00005 0.00001 0.00006 3.08653 D10 -0.00604 -0.00001 -0.00016 0.00002 -0.00014 -0.00618 D11 -3.14008 -0.00001 -0.00036 0.00000 -0.00036 -3.14044 D12 -3.08098 -0.00001 -0.00018 0.00000 -0.00018 -3.08116 D13 0.06817 -0.00001 -0.00039 -0.00003 -0.00041 0.06776 D14 -1.58314 -0.00001 -0.00090 -0.00004 -0.00093 -1.58408 D15 2.55851 0.00000 -0.00103 -0.00003 -0.00106 2.55745 D16 0.51451 0.00000 -0.00084 -0.00002 -0.00087 0.51364 D17 1.48513 -0.00001 -0.00086 -0.00001 -0.00087 1.48426 D18 -0.65640 0.00000 -0.00100 0.00000 -0.00100 -0.65740 D19 -2.70040 0.00000 -0.00081 0.00000 -0.00080 -2.70121 D20 -0.00276 0.00001 0.00013 0.00000 0.00013 -0.00262 D21 3.13161 0.00001 0.00040 0.00001 0.00040 3.13201 D22 -0.00069 -0.00002 -0.00022 0.00001 -0.00021 -0.00090 D23 -3.13492 -0.00002 -0.00049 0.00000 -0.00049 -3.13541 D24 0.00400 0.00001 0.00022 -0.00002 0.00020 0.00420 D25 3.13769 0.00001 0.00043 0.00000 0.00044 3.13813 D26 -0.00893 0.00002 0.00045 0.00000 0.00045 -0.00848 D27 -3.13639 0.00002 0.00049 0.00001 0.00050 -3.13589 D28 0.01549 -0.00002 -0.00036 -0.00001 -0.00036 0.01513 D29 -3.13571 -0.00002 -0.00065 -0.00001 -0.00066 -3.13637 D30 0.95113 0.00000 0.00007 0.00005 0.00012 0.95125 D31 3.07314 0.00002 0.00031 0.00007 0.00039 3.07353 D32 -1.09344 -0.00002 -0.00001 0.00007 0.00006 -1.09338 D33 3.07525 0.00001 0.00032 0.00004 0.00036 3.07561 D34 -1.08593 0.00002 0.00056 0.00007 0.00063 -1.08530 D35 1.03068 -0.00001 0.00024 0.00006 0.00031 1.03099 D36 -1.11247 0.00000 0.00004 0.00003 0.00006 -1.11241 D37 1.00954 0.00001 0.00028 0.00005 0.00033 1.00987 D38 3.12614 -0.00002 -0.00004 0.00005 0.00001 3.12615 D39 -1.04136 -0.00002 -0.00033 0.00001 -0.00032 -1.04168 D40 1.09027 -0.00001 -0.00018 0.00001 -0.00017 1.09010 D41 -3.12983 -0.00001 -0.00016 0.00001 -0.00015 -3.12999 D42 3.12914 -0.00002 -0.00042 -0.00001 -0.00043 3.12870 D43 -1.02242 -0.00001 -0.00027 -0.00001 -0.00028 -1.02270 D44 1.04066 -0.00001 -0.00025 -0.00001 -0.00026 1.04040 D45 1.02432 0.00001 -0.00014 0.00000 -0.00014 1.02418 D46 -3.12723 0.00002 0.00001 0.00000 0.00001 -3.12722 D47 -1.06416 0.00002 0.00003 0.00000 0.00003 -1.06413 D48 -0.02954 0.00001 0.00046 -0.00001 0.00045 -0.02909 D49 -3.13895 0.00001 0.00033 0.00001 0.00033 -3.13862 D50 2.04279 0.00001 0.00043 -0.00001 0.00042 2.04321 D51 -1.06661 0.00001 0.00029 0.00000 0.00029 -1.06632 D52 -2.13143 -0.00001 0.00021 -0.00001 0.00020 -2.13123 D53 1.04235 -0.00001 0.00008 0.00000 0.00008 1.04243 D54 1.00670 0.00000 0.00009 -0.00004 0.00005 1.00675 D55 3.10310 0.00001 0.00023 -0.00004 0.00020 3.10330 D56 -1.08920 0.00000 0.00000 -0.00003 -0.00003 -1.08923 D57 -1.13184 0.00001 0.00006 -0.00005 0.00001 -1.13184 D58 0.96456 0.00002 0.00020 -0.00004 0.00015 0.96472 D59 3.05545 0.00000 -0.00004 -0.00004 -0.00008 3.05537 D60 3.08491 -0.00001 -0.00017 -0.00004 -0.00021 3.08471 D61 -1.10186 0.00000 -0.00003 -0.00004 -0.00006 -1.10193 D62 0.98902 -0.00002 -0.00026 -0.00003 -0.00029 0.98873 D63 2.36971 -0.00001 -0.00011 -0.00002 -0.00013 2.36957 D64 -0.78731 -0.00001 -0.00015 -0.00003 -0.00019 -0.78750 D65 -1.76477 0.00000 0.00004 -0.00002 0.00002 -1.76475 D66 1.36139 0.00000 0.00000 -0.00003 -0.00003 1.36136 D67 0.30946 0.00000 0.00011 -0.00003 0.00009 0.30955 D68 -2.84756 0.00001 0.00007 -0.00004 0.00004 -2.84752 D69 -0.01477 0.00000 0.00010 0.00001 0.00011 -0.01466 D70 3.13726 0.00001 0.00041 0.00001 0.00043 3.13768 D71 3.10440 0.00000 -0.00005 -0.00001 -0.00005 3.10434 D72 -0.02676 0.00000 0.00027 0.00000 0.00027 -0.02650 D73 2.83269 0.00000 -0.00066 0.00009 -0.00058 2.83211 D74 -0.30652 0.00000 -0.00088 0.00007 -0.00081 -0.30733 D75 -0.31981 0.00000 -0.00099 0.00008 -0.00092 -0.32072 D76 2.82417 -0.00001 -0.00121 0.00006 -0.00115 2.82302 D77 3.13320 -0.00001 -0.00074 -0.00002 -0.00075 3.13245 D78 -0.02742 0.00000 -0.00034 -0.00002 -0.00036 -0.02777 D79 -0.01077 -0.00001 -0.00052 0.00000 -0.00052 -0.01129 D80 3.11180 0.00000 -0.00012 0.00000 -0.00012 3.11168 D81 -3.13691 0.00002 0.00081 0.00001 0.00082 -3.13609 D82 -0.00141 0.00001 0.00048 0.00000 0.00049 -0.00092 D83 0.00703 0.00001 0.00059 0.00000 0.00059 0.00762 D84 -3.14066 0.00000 0.00027 -0.00001 0.00026 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13890 0.00001 0.00028 0.00000 0.00028 3.13919 D87 -3.11555 -0.00001 -0.00039 0.00000 -0.00039 -3.11594 D88 0.01608 0.00000 -0.00011 0.00000 -0.00011 0.01597 D89 3.13767 0.00001 0.00042 0.00000 0.00042 3.13809 D90 0.00003 0.00001 0.00046 0.00000 0.00046 0.00049 D91 0.00602 0.00000 0.00014 0.00000 0.00014 0.00616 D92 -3.13162 0.00000 0.00018 0.00000 0.00018 -3.13144 D93 -3.14135 -0.00001 -0.00035 0.00000 -0.00035 3.14148 D94 0.00334 0.00000 -0.00033 0.00000 -0.00033 0.00300 D95 -0.00371 -0.00001 -0.00039 0.00000 -0.00039 -0.00410 D96 3.14098 -0.00001 -0.00037 0.00000 -0.00037 3.14061 D97 0.00013 0.00000 -0.00014 0.00000 -0.00014 -0.00001 D98 -3.13535 0.00001 0.00018 0.00001 0.00020 -3.13516 D99 3.13862 -0.00001 -0.00016 0.00000 -0.00016 3.13846 D100 0.00314 0.00000 0.00017 0.00001 0.00018 0.00332 D101 -3.10966 0.00000 0.00012 0.00000 0.00012 -3.10954 D102 0.02669 0.00001 0.00036 0.00000 0.00036 0.02705 D103 0.00147 0.00000 0.00024 -0.00001 0.00023 0.00170 D104 3.13783 0.00001 0.00048 -0.00001 0.00047 3.13830 D105 -0.02253 0.00001 0.00023 -0.00001 0.00021 -0.02232 D106 3.10914 -0.00001 -0.00058 0.00000 -0.00057 3.10856 D107 -3.13290 0.00001 0.00009 0.00000 0.00009 -3.13280 D108 -0.00123 -0.00001 -0.00071 0.00001 -0.00069 -0.00192 D109 3.13897 0.00001 0.00027 0.00000 0.00027 3.13925 D110 -0.00066 0.00001 0.00029 0.00000 0.00029 -0.00038 D111 0.00266 0.00000 0.00003 0.00001 0.00003 0.00269 D112 -3.13698 0.00000 0.00005 0.00000 0.00005 -3.13693 D113 -3.14011 -0.00001 -0.00036 0.00001 -0.00035 -3.14046 D114 0.00101 -0.00001 -0.00048 0.00000 -0.00048 0.00053 D115 -0.00048 -0.00001 -0.00038 0.00001 -0.00037 -0.00085 D116 3.14064 -0.00001 -0.00050 0.00000 -0.00050 3.14014 D117 0.00075 0.00000 -0.00007 -0.00001 -0.00008 0.00067 D118 3.14142 -0.00001 -0.00025 -0.00001 -0.00025 3.14116 D119 -3.14037 0.00000 0.00005 0.00000 0.00005 -3.14032 D120 0.00030 0.00000 -0.00013 0.00000 -0.00012 0.00018 D121 3.13196 -0.00001 -0.00016 0.00001 -0.00015 3.13180 D122 0.00012 0.00001 0.00063 -0.00001 0.00062 0.00074 D123 -0.00874 -0.00001 0.00001 0.00001 0.00002 -0.00872 D124 -3.14058 0.00002 0.00080 -0.00001 0.00079 -3.13978 Item Value Threshold Converged? Maximum Force 0.000081 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.009080 0.000006 NO RMS Displacement 0.001553 0.000004 NO Predicted change in Energy=-3.340034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992857 7.927306 6.676665 2 9 0 -2.008214 10.811950 2.835797 3 9 0 2.410686 9.471219 -0.001226 4 8 0 1.072995 8.393588 4.469785 5 7 0 1.117554 11.168713 5.084959 6 7 0 2.150496 10.905563 5.917167 7 7 0 2.701988 12.547994 4.463957 8 7 0 -0.511189 7.358205 6.486041 9 7 0 3.789550 4.282632 11.979372 10 6 0 3.071516 11.757204 5.506160 11 6 0 1.466584 12.143204 4.227288 12 6 0 -0.104962 10.395931 5.144853 13 6 0 -0.064634 9.168952 4.192770 14 6 0 -1.365109 8.319000 4.371684 15 6 0 -1.373236 7.103714 3.433159 16 6 0 -1.499118 7.858979 5.799928 17 6 0 -2.209180 7.235642 8.040198 18 6 0 -0.890799 7.007283 7.765162 19 6 0 2.997834 4.744980 11.268999 20 6 0 0.109859 6.429454 8.681412 21 6 0 -0.108350 6.398960 10.064191 22 6 0 0.832821 5.844250 10.916470 23 6 0 2.017623 5.316896 10.389979 24 6 0 2.251517 5.349734 9.010948 25 6 0 1.300910 5.903264 8.167562 26 6 0 0.061725 9.652646 2.750748 27 6 0 1.187218 9.326294 1.996261 28 6 0 1.312129 9.800874 0.700771 29 6 0 0.351397 10.601338 0.105473 30 6 0 -0.777109 10.933122 0.846817 31 6 0 -0.900373 10.457875 2.141120 32 1 0 4.041885 11.814242 5.978707 33 1 0 0.798729 12.522196 3.467173 34 1 0 0.906355 7.948082 5.319945 35 1 0 -2.219931 8.956333 4.135366 36 1 0 -2.757664 7.021966 8.945415 37 1 0 -1.011603 6.826102 10.485651 38 1 0 0.658206 5.826097 11.986024 39 1 0 3.170403 4.941405 8.606060 40 1 0 1.475880 5.925063 7.098437 41 1 0 1.960891 8.706628 2.429132 42 1 0 0.483718 10.955181 -0.909675 43 1 0 -1.560742 11.556267 0.432875 44 1 0 -0.945950 11.045286 4.899854 45 1 0 -0.210981 10.061094 6.177061 46 1 0 -0.493645 6.482392 3.614235 47 1 0 -2.269483 6.501827 3.599662 48 1 0 -1.364704 7.426079 2.389569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727896 5.419680 0.000000 4 O 4.649612 4.244082 4.789639 0.000000 5 N 5.471355 3.867355 5.515701 2.842841 0.000000 6 N 5.991739 5.176724 6.095278 3.092886 1.352326 7 N 7.660163 5.277382 5.430402 4.462370 2.190546 8 N 2.553211 5.243445 7.422050 2.765311 4.374449 9 N 9.348978 12.643220 13.128497 8.981845 10.103989 10 C 7.267380 5.816184 5.999477 4.047478 2.083674 11 C 6.607561 3.972745 5.090300 3.778008 1.344268 12 C 4.096400 3.021122 5.802216 2.419231 1.447524 13 C 4.035580 2.884150 4.879362 1.404324 2.488496 14 C 2.848846 2.997887 5.891229 2.441217 3.846198 15 C 3.717769 3.809337 5.631887 2.953373 5.045463 16 C 1.733376 4.214889 7.179086 2.944631 4.279310 17 C 1.718072 6.317923 9.539679 4.986117 5.938825 18 C 2.539668 6.326353 8.791335 4.078951 5.341767 19 C 8.191771 11.532022 12.235198 7.952777 9.112747 20 C 3.986153 7.606820 9.483372 4.745867 6.034111 21 C 4.704418 8.679495 10.821133 6.055699 7.003294 22 C 6.078724 9.901858 11.612090 6.936610 7.901740 23 C 6.760758 10.171953 11.197769 6.738475 7.949661 24 C 6.292552 9.279741 9.911168 5.592506 7.110540 25 C 4.975535 7.967007 8.982817 4.463991 6.104180 26 C 5.264988 2.373998 3.622691 2.358598 2.976873 27 C 6.429337 3.622537 2.346877 2.645998 3.597140 28 C 7.599635 4.074958 1.344730 4.030273 4.596732 29 C 7.843153 3.614802 2.351430 4.943893 5.069930 30 C 6.923265 2.342294 3.608099 4.795625 4.648344 31 C 5.599413 1.354716 4.065249 3.684852 3.639163 32 H 8.067404 6.891021 6.626475 4.774100 3.125252 33 H 6.766829 3.347014 4.892510 4.257447 2.133260 34 H 4.128556 4.781991 5.735662 0.974175 3.236091 35 H 2.848598 2.275306 6.230498 3.357361 4.115235 36 H 2.454013 7.228629 10.618524 6.048682 6.864105 37 H 4.432425 8.683345 11.343866 6.556921 7.249763 38 H 6.777510 10.756169 12.651177 7.953485 8.739522 39 H 7.115050 9.725086 9.756114 5.781476 7.442560 40 H 4.914924 7.361431 7.990888 3.628463 5.628353 41 H 6.571795 4.511269 2.587191 2.247357 3.718400 42 H 8.877339 4.500978 2.596272 5.987286 6.031831 43 H 7.362419 2.555048 4.506452 5.765045 5.381947 44 H 4.131427 2.333062 6.145345 3.360446 2.075463 45 H 3.541396 3.867541 6.737382 2.709974 2.045608 46 H 4.208600 4.652413 5.517226 2.615147 5.169197 47 H 3.467450 4.385078 6.609665 3.938024 5.954659 48 H 4.613165 3.475247 4.914476 3.347498 5.237751 6 7 8 9 10 6 N 0.000000 7 N 2.261314 0.000000 8 N 4.471234 6.430183 0.000000 9 N 9.126886 11.224102 7.624447 0.000000 10 C 1.320036 1.359444 5.757355 9.913994 0.000000 11 C 2.203448 1.321397 5.648874 11.281825 2.088137 12 C 2.437886 3.601940 3.345382 9.962444 3.474712 13 C 3.300934 4.375577 2.955894 9.968050 4.273111 14 C 4.630152 5.868065 2.474432 10.036917 5.726423 15 C 5.748133 6.878240 3.182449 10.375482 6.760778 16 C 4.755534 6.435913 1.302893 8.885145 6.014412 17 C 6.081312 8.070326 2.305125 7.760292 7.399434 18 C 5.278367 7.382788 1.379638 6.862140 6.585194 19 C 8.204443 10.357759 6.482197 1.159831 9.076731 20 C 5.642766 7.870362 2.463317 5.387533 6.873031 21 C 6.527608 8.779023 3.726336 4.831190 7.719972 22 C 7.235067 9.490463 4.871049 3.508655 8.321432 23 C 7.159392 9.374160 5.079622 2.595303 8.151070 24 C 6.359947 8.526019 4.247547 3.509386 7.349259 25 C 5.550592 7.735124 2.868461 4.832150 6.669836 26 C 3.994868 4.276577 4.420985 11.309343 4.591329 27 C 4.335377 4.331674 5.188072 11.483604 4.666829 28 C 5.397590 4.862093 6.539149 12.798259 5.478543 29 C 6.091395 5.320821 7.209273 13.882954 6.156500 30 C 5.854919 5.272157 6.682185 13.748352 6.099222 31 C 4.875116 4.768771 5.351425 12.526779 5.365412 32 H 2.099247 2.151321 6.390942 9.633110 1.080819 33 H 3.231601 2.148637 6.123418 12.218550 3.147736 34 H 3.263626 5.011607 1.927996 8.129964 4.385431 35 H 5.106363 6.101909 3.316547 10.930955 6.141935 36 H 6.952887 8.968180 3.347868 7.718476 8.260163 37 H 6.892890 9.098990 4.065763 5.634848 8.110670 38 H 8.053505 10.292835 5.827920 3.491080 9.109925 39 H 6.621294 8.673905 4.887691 3.492357 7.488276 40 H 5.162934 7.232361 2.525346 5.645722 6.252621 41 H 4.127669 4.409743 4.938414 10.682828 4.472986 42 H 7.027544 6.027744 8.284002 14.885529 6.964401 43 H 6.653883 5.950127 7.440840 14.657864 6.872875 44 H 3.262273 3.969331 4.037273 10.875570 4.124859 45 H 2.521358 4.195806 2.737006 9.113818 3.755221 46 H 5.644415 6.908374 3.002437 9.651954 6.641791 47 H 6.655820 7.875194 3.486570 10.576212 7.731753 48 H 6.075145 6.861129 4.184994 11.331898 6.939152 11 12 13 14 15 11 C 0.000000 12 C 2.522826 0.000000 13 C 3.345444 1.553565 0.000000 14 C 4.760659 2.549392 1.563862 0.000000 15 C 5.838808 3.921365 2.560206 1.535518 0.000000 16 C 5.442717 2.967982 2.521256 1.506472 2.487542 17 C 7.220367 4.774744 4.810350 3.917157 4.684124 18 C 6.667196 4.355054 4.256448 3.668960 4.359850 19 C 10.327834 8.891893 8.889503 8.909650 9.277407 20 C 7.370677 5.318490 5.261483 4.931498 5.495303 21 C 8.339436 6.338428 6.492176 6.137640 6.787282 22 C 9.209975 7.410047 7.554284 7.334133 7.902713 23 C 9.213082 7.603506 7.588117 7.528305 7.942795 24 C 8.345704 6.779660 6.570070 6.589332 6.879463 25 C 7.381738 5.594399 5.322443 5.229926 5.568367 26 C 3.218179 2.512369 1.526223 2.538091 3.003640 27 C 3.604234 3.567560 2.533089 3.629277 3.682454 28 C 4.236353 4.702351 3.806423 4.779033 4.685274 29 C 4.539862 5.064169 4.350955 5.133811 5.126522 30 C 4.233916 4.383317 3.849068 4.427648 4.659281 31 C 3.576999 3.107881 2.563015 3.125088 3.625376 32 H 3.131750 4.461307 5.201022 6.635874 7.615275 33 H 1.080481 2.855218 3.537815 4.813231 5.837682 34 H 4.371133 2.654314 1.924542 2.489242 3.077247 35 H 4.873909 2.750381 2.166519 1.092135 2.154572 36 H 8.144451 5.732777 5.869377 4.953838 5.684038 37 H 8.577885 6.487666 6.781302 6.303515 7.067213 38 H 10.037794 8.262411 8.510699 8.263568 8.883162 39 H 8.598986 7.242915 6.914820 7.064627 7.216588 40 H 6.849005 5.128763 4.619405 4.608399 4.789671 41 H 3.909956 3.807444 2.725236 3.871181 3.833250 42 H 5.363377 6.108733 5.433806 6.185496 6.094447 43 H 4.889455 5.066400 4.698343 5.102194 5.372345 44 H 2.734610 1.090388 2.190277 2.808432 4.227263 45 H 3.309233 1.090325 2.180538 2.761573 4.198324 46 H 6.021887 4.220148 2.781430 2.169403 1.092021 47 H 6.795385 4.715592 3.510939 2.171643 1.092360 48 H 5.800403 4.242470 2.824769 2.173957 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226563 1.365987 0.000000 19 C 7.735006 6.613740 5.702312 0.000000 20 C 3.596568 2.537526 1.474692 4.227702 0.000000 21 C 4.716972 3.034809 2.503561 3.719623 1.400222 22 C 5.972945 4.411653 3.775481 2.453559 2.420872 23 C 6.316504 5.202780 4.266848 1.435472 2.792230 24 C 5.538432 4.939314 3.764785 2.453877 2.420969 25 C 4.155799 3.756619 2.486840 3.720227 1.399828 26 C 3.866649 6.243173 5.748878 10.259948 6.750116 27 C 4.882346 7.241238 6.555623 10.500021 7.365027 28 C 6.138034 8.535058 7.909656 11.836009 8.746574 29 C 6.585724 8.991347 8.551673 12.881183 9.539900 30 C 5.874093 8.213825 7.955416 12.695086 9.080233 31 C 4.527651 6.847983 6.598221 11.452134 7.747526 32 H 6.810197 8.018051 7.115452 8.891102 7.194539 33 H 5.698020 7.609713 7.193155 11.233417 8.048872 34 H 2.454510 4.196893 3.177098 7.072864 3.773606 35 H 2.120029 4.267155 4.329065 9.790265 5.699085 36 H 3.489787 1.079772 2.208709 6.611314 2.939976 37 H 4.822915 2.753571 2.729191 4.584789 2.161085 38 H 6.859624 5.077230 4.648688 2.675219 3.403702 39 H 6.179890 5.875681 4.633392 2.675744 3.403952 40 H 3.778462 4.022960 2.686428 4.593749 2.150869 41 H 4.904328 7.144043 6.284355 9.742339 6.906724 42 H 7.650940 10.059170 9.629538 13.899910 10.611830 43 H 6.517591 8.772664 8.654739 13.586605 9.854617 44 H 3.356885 5.096165 4.951616 9.788427 6.059771 45 H 2.578921 3.930300 3.508558 8.030280 4.423067 46 H 2.771862 4.806204 4.202789 8.590952 5.103264 47 H 2.697498 4.501165 4.416746 9.468362 5.611657 48 H 3.440351 5.716556 5.412667 10.250088 6.538722 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789116 2.426573 1.399111 0.000000 25 C 2.414317 2.789101 2.407622 1.386128 0.000000 26 C 8.006363 9.043091 8.999006 7.905716 6.703381 27 C 8.679820 9.582294 9.339130 8.133363 7.057975 28 C 10.063021 10.965633 10.699744 9.473866 8.422853 29 C 10.818845 11.821138 11.682152 10.511769 9.379272 30 C 10.293971 11.396772 11.420353 10.344073 9.122003 31 C 8.937400 10.064604 10.148301 9.122612 7.868171 32 H 7.952415 8.385726 8.110022 7.361370 6.873404 33 H 9.046405 10.004406 10.066145 9.180863 8.133640 34 H 5.092865 5.979349 5.819218 4.710030 3.527872 35 H 6.793371 8.061497 8.385854 7.534766 6.162479 36 H 2.942560 4.261884 5.272324 5.281340 4.281188 37 H 1.084410 2.133434 3.385715 3.873289 3.401894 38 H 2.146911 1.083866 2.157466 3.408319 3.872941 39 H 3.873090 3.408432 2.156909 1.083982 2.147663 40 H 3.395594 3.872652 3.390811 2.142502 1.083568 41 H 8.240219 9.027771 8.652663 7.394153 6.420592 42 H 11.896866 12.888025 12.721057 11.531041 10.420456 43 H 11.021320 12.176290 12.283255 11.253342 9.998543 44 H 6.997163 8.149507 8.469869 7.717785 6.493588 45 H 5.341492 6.429097 6.724787 6.024262 4.851335 46 H 6.461992 7.449119 7.319532 6.159817 4.928347 47 H 6.816980 7.974483 8.117373 7.144843 5.828524 48 H 7.844311 8.946470 8.938419 7.825019 6.542909 26 27 28 29 30 26 C 0.000000 27 C 1.393732 0.000000 28 C 2.405802 1.385324 0.000000 29 C 2.825138 2.428870 1.384965 0.000000 30 C 2.442993 2.785983 2.380805 1.390395 0.000000 31 C 1.394873 2.378970 2.720555 2.394028 1.384296 32 H 5.561824 5.495351 6.273900 7.041712 7.094743 33 H 3.048074 3.539533 3.914352 3.897541 3.445967 34 H 3.196828 3.609048 4.993421 5.876943 5.635014 35 H 2.758256 4.039963 4.998513 5.055473 4.099266 36 H 7.296803 8.316415 9.605190 10.031088 9.209073 37 H 8.304825 9.118965 10.487749 11.129163 10.479968 38 H 10.014420 10.598425 11.982629 12.807988 12.337900 39 H 8.132918 8.176168 9.463678 10.594414 10.568320 40 H 5.898908 6.138721 7.481901 8.487258 8.321020 41 H 2.145977 1.081634 2.146042 3.402908 3.867511 42 H 3.908116 3.404798 2.147609 1.083162 2.162276 43 H 3.410089 3.868881 3.377360 2.162258 1.083392 44 H 2.752001 3.992015 4.927451 4.986610 4.058102 45 H 3.461332 4.469225 5.690107 6.121463 5.430694 46 H 3.332350 3.678440 4.770892 5.476424 5.248614 47 H 4.010343 4.743132 5.667029 5.990356 5.426022 48 H 2.668848 3.205904 3.956908 4.271343 3.876171 31 32 33 34 35 31 C 0.000000 32 H 6.402556 0.000000 33 H 2.984424 4.162579 0.000000 34 H 4.434890 5.021226 4.936280 0.000000 35 H 2.823628 7.125720 4.719552 3.491913 0.000000 36 H 7.845598 8.831825 8.538828 5.237056 5.212245 37 H 9.101282 8.410222 9.218559 5.623338 6.806179 38 H 10.991118 9.132088 10.836435 7.000073 8.928320 39 H 9.423274 7.409342 9.460517 4.996456 8.072326 40 H 7.125163 6.520783 7.560871 2.753180 5.623825 41 H 3.366994 5.156286 4.121494 3.169264 4.522483 42 H 3.386794 7.800535 4.659567 6.930326 6.062800 43 H 2.135569 7.887473 3.963217 6.556601 4.571939 44 H 2.820946 5.160786 2.697728 3.633205 2.563434 45 H 4.113576 4.604318 3.797371 2.539272 3.069999 46 H 4.259102 7.388530 6.178275 2.649093 3.061375 47 H 4.433071 8.585743 6.758426 3.890626 2.512774 48 H 3.077192 7.833842 5.640220 3.743968 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336540 0.000000 38 H 4.726900 2.457518 0.000000 39 H 6.291730 4.957229 4.303250 0.000000 40 H 4.747360 4.297984 4.956501 2.472229 0.000000 41 H 8.219780 8.790882 10.066212 7.334457 5.456624 42 H 11.095023 12.212237 13.879374 11.572942 9.508750 43 H 9.718839 11.123593 13.085635 11.530008 9.239115 44 H 5.986316 7.000497 8.945785 8.242432 6.075830 45 H 4.835874 5.447029 7.241184 6.598864 4.560832 46 H 5.817078 6.899477 8.476104 6.381082 4.040954 47 H 5.393138 7.007444 8.908370 7.555878 5.157696 48 H 6.714369 8.125958 9.937004 8.086134 5.700474 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950493 2.518643 0.000000 44 H 4.474763 5.983535 4.537947 0.000000 45 H 4.538565 7.176616 6.087123 1.772025 0.000000 46 H 3.518016 6.436368 6.083087 4.762079 4.410791 47 H 4.911960 6.909892 6.006515 4.907674 4.852710 48 H 3.563839 5.172643 4.574443 4.424425 4.755993 46 47 48 46 H 0.000000 47 H 1.776004 0.000000 48 H 1.774569 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319517 0.0729758 0.0655431 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4868276462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4443717871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.001305 0.000308 -0.000390 Rot= 1.000000 -0.000014 -0.000009 0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3606 3439. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2954 903. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 7 cycles NFock= 7 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 0.000002185 0.000000874 0.000001568 2 9 0.000002407 0.000001626 0.000000546 3 9 0.000000643 -0.000001089 -0.000002057 4 8 -0.000000819 -0.000003633 0.000008719 5 7 0.000002046 0.000005782 0.000000563 6 7 0.000005981 -0.000003850 0.000002729 7 7 0.000001565 0.000000117 0.000001142 8 7 0.000002232 0.000002153 -0.000003055 9 7 -0.000002524 -0.000003739 -0.000003727 10 6 0.000000258 -0.000001850 -0.000002429 11 6 0.000005356 -0.000001647 -0.000000914 12 6 -0.000004932 -0.000006140 -0.000001183 13 6 -0.000002944 0.000004354 -0.000004485 14 6 -0.000000573 -0.000000356 0.000002899 15 6 0.000001601 0.000003731 0.000002370 16 6 0.000000956 0.000001478 -0.000000670 17 6 -0.000001574 0.000001377 0.000000613 18 6 -0.000000231 0.000000157 0.000000983 19 6 0.000005898 -0.000002090 0.000003136 20 6 0.000001270 -0.000001664 -0.000000084 21 6 0.000000666 0.000000275 -0.000002183 22 6 0.000000415 -0.000001249 -0.000000706 23 6 -0.000003483 -0.000001532 -0.000003322 24 6 0.000000261 -0.000002276 -0.000001513 25 6 -0.000003740 0.000000351 0.000000055 26 6 -0.000003633 0.000000911 0.000001469 27 6 0.000001027 -0.000000433 -0.000001044 28 6 -0.000004603 0.000000927 0.000001824 29 6 0.000000749 0.000001306 -0.000000566 30 6 -0.000000113 0.000001093 0.000001305 31 6 -0.000002377 -0.000000234 0.000001915 32 1 0.000001907 -0.000001958 -0.000001311 33 1 0.000001456 0.000000085 0.000000705 34 1 0.000000698 -0.000000545 -0.000003185 35 1 -0.000000465 0.000002268 0.000000455 36 1 0.000000129 0.000001809 0.000001096 37 1 0.000000662 0.000000125 0.000000405 38 1 0.000000779 -0.000001182 -0.000000368 39 1 -0.000001106 -0.000002254 -0.000001724 40 1 -0.000000863 -0.000000677 -0.000001348 41 1 -0.000001094 -0.000000385 -0.000001781 42 1 -0.000001672 0.000000958 0.000000506 43 1 0.000000357 0.000001933 0.000000562 44 1 0.000000908 0.000002294 -0.000000161 45 1 0.000002536 -0.000000705 0.000001092 46 1 -0.000003233 0.000000558 -0.000000323 47 1 -0.000002877 0.000001374 0.000001034 48 1 -0.000002091 0.000001574 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008719 RMS 0.000002250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006913 RMS 0.000001243 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 DE= -3.34D-07 DEPred=-3.34D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.75D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00002 0.00192 0.00296 0.00465 0.00600 Eigenvalues --- 0.00703 0.00832 0.00869 0.01246 0.01420 Eigenvalues --- 0.01583 0.01672 0.01741 0.01789 0.01898 Eigenvalues --- 0.01940 0.02011 0.02063 0.02139 0.02153 Eigenvalues --- 0.02176 0.02205 0.02215 0.02253 0.02280 Eigenvalues --- 0.02371 0.02409 0.02540 0.02629 0.02697 Eigenvalues --- 0.03062 0.03346 0.03789 0.04258 0.04562 Eigenvalues --- 0.04931 0.04965 0.05180 0.05252 0.05424 Eigenvalues --- 0.05501 0.05596 0.05943 0.06319 0.07487 Eigenvalues --- 0.07784 0.08037 0.08137 0.08895 0.10530 Eigenvalues --- 0.11765 0.12148 0.13717 0.14001 0.14384 Eigenvalues --- 0.14859 0.15037 0.15260 0.15393 0.15526 Eigenvalues --- 0.15728 0.15830 0.15912 0.15966 0.16483 Eigenvalues --- 0.16874 0.18194 0.19177 0.20071 0.20399 Eigenvalues --- 0.20682 0.21410 0.21811 0.21926 0.22230 Eigenvalues --- 0.22505 0.23078 0.23581 0.23706 0.23875 Eigenvalues --- 0.24877 0.24954 0.26677 0.27098 0.27891 Eigenvalues --- 0.28653 0.28867 0.28969 0.30322 0.30989 Eigenvalues --- 0.31909 0.32744 0.33132 0.33547 0.34147 Eigenvalues --- 0.34443 0.34500 0.34743 0.34915 0.35162 Eigenvalues --- 0.35437 0.35461 0.35531 0.35567 0.35628 Eigenvalues --- 0.35711 0.35886 0.36142 0.36348 0.36755 Eigenvalues --- 0.37222 0.38763 0.39098 0.39598 0.40307 Eigenvalues --- 0.40891 0.42391 0.42750 0.43488 0.43827 Eigenvalues --- 0.44146 0.45695 0.46084 0.46701 0.47365 Eigenvalues --- 0.48100 0.48721 0.49526 0.49547 0.50718 Eigenvalues --- 0.51733 0.51988 0.52672 0.54351 0.58751 Eigenvalues --- 0.62395 0.65356 1.27108 Eigenvalue 1 is 1.84D-05 Eigenvector: D64 D66 D63 D65 D68 1 0.28881 0.28737 0.28100 0.27956 0.24364 D67 D15 D16 D32 D14 1 0.23582 0.19554 0.17969 0.17068 0.16520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 164 163 162 161 160 RFO step: Lambda=-7.18946093D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.09220 0.00766 -0.05113 -0.02614 1.16181 Iteration 1 RMS(Cart)= 0.00031542 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27561 0.00000 -0.00001 0.00001 0.00001 3.27561 R2 3.24669 0.00000 -0.00001 0.00003 0.00001 3.24670 R3 2.56004 0.00000 -0.00001 -0.00002 -0.00002 2.56002 R4 2.54117 0.00000 0.00001 0.00002 0.00003 2.54120 R5 2.65379 0.00000 0.00001 0.00004 0.00005 2.65384 R6 1.84092 0.00000 0.00000 0.00002 0.00002 1.84094 R7 2.55553 0.00000 0.00001 0.00000 0.00001 2.55554 R8 2.54030 0.00000 0.00000 -0.00004 -0.00004 2.54026 R9 2.73542 0.00001 0.00002 -0.00001 0.00000 2.73543 R10 2.49451 0.00000 0.00000 -0.00002 -0.00002 2.49449 R11 2.56898 0.00000 0.00000 0.00005 0.00005 2.56903 R12 2.49708 0.00000 0.00000 -0.00002 -0.00002 2.49706 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60714 0.00000 0.00001 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 -0.00001 -0.00001 2.19175 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04246 R17 2.04181 0.00000 0.00000 -0.00002 -0.00002 2.04179 R18 2.93581 0.00000 -0.00001 -0.00005 -0.00005 2.93576 R19 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06053 R20 2.06042 0.00000 0.00000 -0.00001 -0.00001 2.06041 R21 2.95527 0.00000 -0.00001 0.00004 0.00003 2.95530 R22 2.88414 0.00000 -0.00001 -0.00003 -0.00003 2.88411 R23 2.90171 0.00000 -0.00001 0.00002 0.00001 2.90172 R24 2.84682 -0.00001 -0.00001 0.00000 -0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00001 0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00001 0.00001 2.06363 R27 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06409 R29 2.58134 0.00000 0.00000 -0.00002 -0.00002 2.58132 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 -0.00001 -0.00003 -0.00004 2.78673 R32 2.71265 0.00000 0.00001 0.00010 0.00011 2.71276 R33 2.64604 0.00000 -0.00001 -0.00002 -0.00002 2.64601 R34 2.64529 0.00000 -0.00001 0.00001 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00002 0.00003 2.61843 R36 2.04924 0.00000 0.00000 -0.00001 -0.00001 2.04923 R37 2.64498 0.00000 0.00000 0.00002 0.00002 2.64499 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00003 0.00003 2.64397 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 0.00000 2.04764 R43 2.63377 0.00000 0.00001 -0.00002 -0.00001 2.63377 R44 2.63593 0.00000 0.00000 0.00002 0.00001 2.63594 R45 2.61788 0.00000 0.00000 -0.00003 -0.00003 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00001 0.00001 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00001 0.00000 0.00001 1.56328 A2 1.86092 0.00000 0.00001 -0.00005 -0.00005 1.86087 A3 1.91280 0.00000 0.00000 0.00006 0.00006 1.91285 A4 2.11268 0.00000 0.00000 -0.00002 -0.00002 2.11265 A5 2.25582 0.00000 0.00000 -0.00005 -0.00004 2.25578 A6 1.78830 0.00000 -0.00001 -0.00004 -0.00005 1.78824 A7 1.78569 0.00000 -0.00001 -0.00001 -0.00001 1.78568 A8 1.95775 0.00000 -0.00001 0.00004 0.00003 1.95778 A9 2.00903 0.00000 0.00001 0.00001 0.00002 2.00905 A10 2.12273 0.00000 0.00000 0.00001 0.00001 2.12275 A11 2.15140 0.00000 -0.00001 -0.00003 -0.00003 2.15137 A12 1.92895 0.00000 0.00001 -0.00002 -0.00002 1.92893 A13 2.14437 0.00000 -0.00001 0.00006 0.00006 2.14442 A14 2.20985 0.00000 0.00000 -0.00004 -0.00004 2.20981 A15 1.95450 0.00000 0.00001 -0.00003 -0.00002 1.95448 A16 1.90092 0.00000 -0.00001 -0.00003 -0.00004 1.90087 A17 1.86005 0.00000 -0.00001 0.00005 0.00003 1.86009 A18 1.93121 0.00000 0.00001 0.00000 0.00001 1.93122 A19 1.91788 0.00000 -0.00001 0.00000 0.00000 1.91787 A20 1.89716 0.00000 0.00001 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0.00018 D121 3.13180 0.00000 0.00000 0.00007 0.00007 3.13187 D122 0.00074 0.00000 0.00001 0.00007 0.00008 0.00082 D123 -0.00872 0.00000 0.00000 0.00007 0.00007 -0.00864 D124 -3.13978 0.00000 0.00001 0.00007 0.00008 -3.13970 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001739 0.000006 NO RMS Displacement 0.000315 0.000004 NO Predicted change in Energy=-1.811504D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993153 7.926620 6.676399 2 9 0 -2.008102 10.812101 2.835963 3 9 0 2.410628 9.471037 -0.001173 4 8 0 1.072973 8.393465 4.469807 5 7 0 1.117717 11.168576 5.085047 6 7 0 2.150898 10.905098 5.916861 7 7 0 2.701972 12.547940 4.463909 8 7 0 -0.511285 7.358382 6.486070 9 7 0 3.789622 4.282927 11.979417 10 6 0 3.071795 11.756835 5.505803 11 6 0 1.466510 12.143221 4.227487 12 6 0 -0.104802 10.395802 5.145060 13 6 0 -0.064617 9.168955 4.192847 14 6 0 -1.365172 8.319079 4.371675 15 6 0 -1.373373 7.103865 3.433047 16 6 0 -1.499274 7.858884 5.799849 17 6 0 -2.209436 7.235045 8.039964 18 6 0 -0.890948 7.007172 7.765098 19 6 0 2.997991 4.745384 11.269030 20 6 0 0.109775 6.429548 8.681375 21 6 0 -0.108446 6.399010 10.064138 22 6 0 0.832801 5.844462 10.916463 23 6 0 2.017687 5.317257 10.389992 24 6 0 2.251615 5.350170 9.010953 25 6 0 1.300939 5.903581 8.167563 26 6 0 0.061779 9.652702 2.750864 27 6 0 1.187216 9.326241 1.996348 28 6 0 1.312101 9.800779 0.700859 29 6 0 0.351420 10.601317 0.105571 30 6 0 -0.777021 10.933224 0.846960 31 6 0 -0.900305 10.457981 2.141265 32 1 0 4.042312 11.813750 5.978064 33 1 0 0.798433 12.522528 3.467739 34 1 0 0.906218 7.947854 5.319900 35 1 0 -2.219959 8.956467 4.135359 36 1 0 -2.758027 7.021046 8.945039 37 1 0 -1.011747 6.826024 10.485612 38 1 0 0.658220 5.826341 11.986026 39 1 0 3.170570 4.941977 8.606088 40 1 0 1.475925 5.925367 7.098442 41 1 0 1.960842 8.706509 2.429206 42 1 0 0.483745 10.955161 -0.909575 43 1 0 -1.560593 11.556469 0.433056 44 1 0 -0.945784 11.045220 4.900231 45 1 0 -0.210688 10.060844 6.177239 46 1 0 -0.493878 6.482392 3.614099 47 1 0 -2.269714 6.502074 3.599427 48 1 0 -1.364745 7.426328 2.389496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903598 0.000000 3 F 8.727889 5.419683 0.000000 4 O 4.649771 4.244086 4.789587 0.000000 5 N 5.471922 3.867324 5.515695 2.842844 0.000000 6 N 5.992453 5.176665 6.094844 3.092603 1.352331 7 N 7.660690 5.277134 5.430394 4.462437 2.190508 8 N 2.553191 5.243273 7.421942 2.765247 4.374253 9 N 9.349040 12.643040 13.128315 8.981702 10.103642 10 C 7.268042 5.816005 5.999067 4.047324 2.083628 11 C 6.607987 3.972549 5.090530 3.778129 1.344247 12 C 4.096881 3.021222 5.802266 2.419188 1.447526 13 C 4.035808 2.884128 4.879334 1.404351 2.488457 14 C 2.848877 2.997821 5.891135 2.441252 3.846202 15 C 3.717519 3.809253 5.631699 2.953396 5.045444 16 C 1.733379 4.214857 7.179014 2.944697 4.279444 17 C 1.718080 6.318029 9.539630 4.986197 5.939204 18 C 2.539669 6.326285 8.791246 4.078938 5.341787 19 C 8.191845 11.531810 12.234962 7.952587 9.112326 20 C 3.986141 7.606643 9.483208 4.745738 6.033897 21 C 4.704456 8.679319 10.820979 6.055588 7.003112 22 C 6.078770 9.901648 11.611906 6.936460 7.901441 23 C 6.760774 10.171708 11.197527 6.738259 7.949234 24 C 6.292522 9.279460 9.910865 5.592214 7.110015 25 C 4.975488 7.966761 8.982561 4.463731 6.103740 26 C 5.265149 2.373995 3.622679 2.358591 2.976791 27 C 6.429409 3.622539 2.346869 2.645963 3.597095 28 C 7.599656 4.074947 1.344745 4.030221 4.596712 29 C 7.843210 3.614804 2.351439 4.943865 5.069928 30 C 6.923386 2.342299 3.608106 4.795609 4.648312 31 C 5.599575 1.354703 4.065265 3.684855 3.639122 32 H 8.068161 6.890835 6.625857 4.773905 3.125218 33 H 6.767125 3.346840 4.893273 4.257777 2.133263 34 H 4.128636 4.781957 5.735605 0.974185 3.236192 35 H 2.848736 2.275234 6.230410 3.357413 4.115265 36 H 2.453993 7.228783 10.618483 6.048785 6.864614 37 H 4.432537 8.683240 11.343783 6.556893 7.249722 38 H 6.777598 10.755962 12.650995 7.953345 8.739228 39 H 7.115004 9.724780 9.755760 5.781134 7.441940 40 H 4.914855 7.361205 7.990619 3.628168 5.627905 41 H 6.571829 4.511261 2.587190 2.247301 3.718349 42 H 8.877380 4.500980 2.596285 5.987254 6.031828 43 H 7.362565 2.555055 4.506460 5.765033 5.381897 44 H 4.131846 2.333253 6.145512 3.360423 2.075429 45 H 3.542060 3.867714 6.737355 2.709845 2.045632 46 H 4.208307 4.652392 5.517096 2.615236 5.169260 47 H 3.467052 4.384934 6.609437 3.938080 5.954661 48 H 4.612976 3.475154 4.914221 3.347464 5.237655 6 7 8 9 10 6 N 0.000000 7 N 2.261345 0.000000 8 N 4.471064 6.430060 0.000000 9 N 9.126508 11.223916 7.624506 0.000000 10 C 1.320028 1.359470 5.757237 9.913741 0.000000 11 C 2.203479 1.321386 5.648677 11.281556 2.088139 12 C 2.437877 3.601895 3.345065 9.962039 3.474667 13 C 3.300746 4.375505 2.955767 9.967904 4.272945 14 C 4.630102 5.868002 2.474415 10.036940 5.726350 15 C 5.747973 6.878159 3.182597 10.375676 6.760618 16 C 4.755720 6.436028 1.302890 8.885210 6.014578 17 C 6.081889 8.070747 2.305106 7.760348 7.399997 18 C 5.278507 7.382888 1.379639 6.862196 6.585365 19 C 8.203985 10.357470 6.482244 1.159826 9.076381 20 C 5.642630 7.870275 2.463293 5.387610 6.872976 21 C 6.527586 8.778973 3.726291 4.831256 7.720015 22 C 7.234877 9.490304 4.871027 3.508712 8.321327 23 C 7.158954 9.373873 5.079616 2.595355 8.150743 24 C 6.359307 8.525628 4.247537 3.509452 7.348750 25 C 5.550069 7.734821 2.868453 4.832214 6.669444 26 C 3.994553 4.276395 4.420868 11.309177 4.590997 27 C 4.334962 4.331593 5.187965 11.483432 4.666444 28 C 5.397201 4.862015 6.539015 12.798073 5.478153 29 C 6.091100 5.320672 7.209137 13.882777 6.156148 30 C 5.854690 5.271909 6.682041 13.748174 6.098896 31 C 4.874923 4.768544 5.351278 12.526609 5.365138 32 H 2.099248 2.151328 6.390902 9.632932 1.080821 33 H 3.231631 2.148596 6.123241 12.218302 3.147723 34 H 3.263570 5.011811 1.927886 8.129875 4.385501 35 H 5.106398 6.101806 3.316517 10.930979 6.141891 36 H 6.953651 8.968761 3.347861 7.718578 8.260924 37 H 6.893088 9.099063 4.065735 5.634886 8.110900 38 H 8.053361 10.292670 5.827899 3.491111 9.109851 39 H 6.620460 8.673402 4.887694 3.492409 7.487577 40 H 5.162310 7.232042 2.525379 5.645770 6.252145 41 H 4.127185 4.409749 4.938320 10.682652 4.472600 42 H 7.027242 6.027587 8.283868 14.885350 6.964032 43 H 6.653688 5.949811 7.440696 14.657683 6.872548 44 H 3.262301 3.969216 4.036885 10.875088 4.124809 45 H 2.521438 4.195800 2.736611 9.113291 3.755250 46 H 5.644279 6.908438 3.002645 9.652180 6.641710 47 H 6.655744 7.875119 3.486839 10.576598 7.731655 48 H 6.074857 6.860925 4.185084 11.332037 6.938843 11 12 13 14 15 11 C 0.000000 12 C 2.522783 0.000000 13 C 3.345416 1.553537 0.000000 14 C 4.760596 2.549399 1.563877 0.000000 15 C 5.838765 3.921366 2.560221 1.535524 0.000000 16 C 5.442770 2.968039 2.521305 1.506468 2.487501 17 C 7.220647 4.774970 4.810463 3.917174 4.684004 18 C 6.667181 4.354933 4.256419 3.668966 4.359903 19 C 10.327476 8.891432 8.889315 8.909658 9.277602 20 C 7.370476 5.318152 5.261335 4.931462 5.495397 21 C 8.339241 6.338114 6.492039 6.137603 6.787359 22 C 9.209688 7.409648 7.554113 7.334103 7.902836 23 C 9.212712 7.603019 7.587897 7.528268 7.942943 24 C 8.345267 6.779103 6.569794 6.589269 6.879609 25 C 7.381377 5.593897 5.322197 5.229871 5.568507 26 C 3.218131 2.512393 1.526205 2.538064 3.003599 27 C 3.604354 3.567584 2.533068 3.629220 3.682346 28 C 4.236506 4.702402 3.806381 4.778924 4.685080 29 C 4.539943 5.064269 4.350928 5.133706 5.126322 30 C 4.233850 4.383419 3.849042 4.427561 4.659128 31 C 3.576894 3.107969 2.562996 3.125017 3.625271 32 H 3.131746 4.461281 5.200848 6.635820 7.615102 33 H 1.080470 2.855206 3.537950 4.813239 5.837795 34 H 4.371316 2.654276 1.924541 2.489207 3.077185 35 H 4.873801 2.750467 2.166553 1.092140 2.154550 36 H 8.144856 5.733099 5.869523 4.953847 5.683853 37 H 8.577790 6.487478 6.781244 6.303519 7.067294 38 H 10.037491 8.262021 8.510534 8.263546 8.883292 39 H 8.598482 7.242305 6.914512 7.064562 7.216754 40 H 6.848663 5.128274 4.619158 4.608357 4.789831 41 H 3.910136 3.807421 2.725210 3.871131 3.833165 42 H 5.363461 6.108835 5.433778 6.185388 6.094238 43 H 4.889308 5.066503 4.698318 5.102117 5.372214 44 H 2.734475 1.090383 2.190255 2.808399 4.227262 45 H 3.309202 1.090322 2.180508 2.761638 4.198352 46 H 6.021989 4.220189 2.781517 2.169445 1.092025 47 H 6.795319 4.715606 3.510961 2.171651 1.092365 48 H 5.800284 4.242448 2.824740 2.173945 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431382 0.000000 18 C 2.226584 1.365975 0.000000 19 C 7.735064 6.613817 5.702374 0.000000 20 C 3.596558 2.537514 1.474673 4.227784 0.000000 21 C 4.716969 3.034864 2.503549 3.719703 1.400210 22 C 5.972956 4.411709 3.775487 2.453635 2.420890 23 C 6.316509 5.202799 4.266854 1.435529 2.792255 24 C 5.538411 4.939287 3.764773 2.453927 2.420983 25 C 4.155775 3.756569 2.486817 3.720283 1.399826 26 C 3.866650 6.243241 5.748831 10.259740 6.749962 27 C 4.882314 7.241246 6.555557 10.499800 7.364869 28 C 6.137955 8.535027 7.909560 11.835772 8.746395 29 C 6.585652 8.991349 8.551591 12.880959 9.539731 30 C 5.874039 8.213869 7.955344 12.694866 9.080065 31 C 4.527616 6.848050 6.598156 11.451924 7.747359 32 H 6.810426 8.018748 7.115739 8.890823 7.194607 33 H 5.698050 7.609861 7.193083 11.233084 8.048643 34 H 2.454518 4.196920 3.177055 7.072728 3.773471 35 H 2.120048 4.267241 4.329091 9.790275 5.699057 36 H 3.489792 1.079773 2.208719 6.611453 2.940013 37 H 4.822951 2.753716 2.729213 4.584845 2.161082 38 H 6.859649 5.077332 4.648711 2.675272 3.403728 39 H 6.179868 5.875638 4.633381 2.675760 3.403968 40 H 3.778444 4.022886 2.686414 4.593784 2.150870 41 H 4.904295 7.144020 6.284282 9.742109 6.906564 42 H 7.650861 10.059161 9.629452 13.899683 10.611661 43 H 6.517543 8.772727 8.654673 13.586386 9.854451 44 H 3.356844 5.096289 4.951393 9.787895 6.059346 45 H 2.579052 3.930633 3.508413 8.029700 4.422636 46 H 2.771832 4.806028 4.202838 8.591177 5.103379 47 H 2.697475 4.501028 4.416892 9.468764 5.611901 48 H 3.440307 5.716457 5.412696 10.250222 6.538771 21 22 23 24 25 21 C 0.000000 22 C 1.385613 0.000000 23 C 2.407656 1.399669 0.000000 24 C 2.789113 2.426588 1.399127 0.000000 25 C 2.414293 2.789104 2.407633 1.386130 0.000000 26 C 8.006214 9.042907 8.998774 7.905433 6.703138 27 C 8.679670 9.582111 9.338892 8.133067 7.057722 28 C 10.062852 10.965434 10.699492 9.473556 8.422586 29 C 10.818684 11.820946 11.681911 10.511475 9.379020 30 C 10.293807 11.396575 11.420111 10.343786 9.121757 31 C 8.937237 10.064408 10.148065 9.122332 7.867929 32 H 7.952622 8.385771 8.109787 7.360902 6.873073 33 H 9.046125 10.004060 10.065788 9.180505 8.133346 34 H 5.092765 5.979227 5.819041 4.709769 3.527611 35 H 6.793343 8.061469 8.385817 7.534704 6.162427 36 H 2.942719 4.262030 5.272403 5.281353 4.281168 37 H 1.084405 2.133413 3.385704 3.873280 3.401877 38 H 2.146946 1.083869 2.157462 3.408329 3.872946 39 H 3.873087 3.408442 2.156916 1.083981 2.147675 40 H 3.395574 3.872653 3.390812 2.142485 1.083566 41 H 8.240067 9.027587 8.652421 7.393846 6.420329 42 H 11.896705 12.887833 12.720816 11.530748 10.420206 43 H 11.021155 12.176090 12.283014 11.253061 9.998305 44 H 6.996737 8.149005 8.469309 7.717188 6.493048 45 H 5.341111 6.428607 6.724178 6.023564 4.850695 46 H 6.462083 7.449265 7.319715 6.160007 4.928532 47 H 6.817199 7.974777 8.117720 7.145202 5.828862 48 H 7.844349 8.946546 8.938511 7.825100 6.542988 26 27 28 29 30 26 C 0.000000 27 C 1.393729 0.000000 28 C 2.405775 1.385307 0.000000 29 C 2.825126 2.428870 1.384968 0.000000 30 C 2.442984 2.785985 2.380800 1.390394 0.000000 31 C 1.394880 2.378987 2.720556 2.394036 1.384298 32 H 5.561438 5.494847 6.273357 7.041226 7.094331 33 H 3.048355 3.540112 3.915022 3.898082 3.446219 34 H 3.196800 3.609005 4.993358 5.876895 5.634973 35 H 2.758241 4.039918 4.998410 5.055364 4.099171 36 H 7.296898 8.316440 9.605174 10.031111 9.209148 37 H 8.304751 9.118889 10.487652 11.129075 10.479876 38 H 10.014239 10.598245 11.982433 12.807799 12.337705 39 H 8.132599 8.175826 9.463325 10.594080 10.567998 40 H 5.898667 6.138458 7.481626 8.487006 8.320783 41 H 2.145969 1.081633 2.146037 3.402912 3.867512 42 H 3.908103 3.404796 2.147619 1.083161 2.162273 43 H 3.410081 3.868882 3.377356 2.162257 1.083391 44 H 2.752102 3.992132 4.927617 4.986838 4.058329 45 H 3.461338 4.469187 5.690102 6.121538 5.430806 46 H 3.332386 3.678407 4.770768 5.476298 5.248537 47 H 4.010283 4.743010 5.666794 5.990088 5.425799 48 H 2.668763 3.205735 3.956642 4.271075 3.875971 31 32 33 34 35 31 C 0.000000 32 H 6.402234 0.000000 33 H 2.984560 4.162553 0.000000 34 H 4.434860 5.021297 4.936574 0.000000 35 H 2.823551 7.125705 4.719448 3.491908 0.000000 36 H 7.845699 8.832755 8.539059 5.237107 5.212332 37 H 9.101190 8.410643 9.218321 5.623315 6.806194 38 H 10.990923 9.132182 10.836040 6.999967 8.928302 39 H 9.422964 7.408624 9.460149 4.996160 8.072258 40 H 7.124932 6.520326 7.560657 2.752859 5.623788 41 H 3.367005 5.155760 4.122104 3.169212 4.522447 42 H 3.386799 7.800009 4.660101 6.930277 6.062685 43 H 2.135564 7.887068 3.963278 6.556562 4.571850 44 H 2.821137 5.160762 2.697548 3.633140 2.563482 45 H 4.113681 4.604385 3.797315 2.539141 3.070195 46 H 4.259076 7.388419 6.178570 2.649076 3.061391 47 H 4.432912 8.585656 6.758456 3.890611 2.512716 48 H 3.077050 7.833490 5.640319 3.743866 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336855 0.000000 38 H 4.727119 2.457518 0.000000 39 H 6.291715 4.957219 4.303252 0.000000 40 H 4.747292 4.297978 4.956503 2.472220 0.000000 41 H 8.219769 8.790801 10.066032 7.334100 5.456342 42 H 11.095033 12.212148 13.879184 11.572608 9.508501 43 H 9.718938 11.123498 13.085434 11.529695 9.238892 44 H 5.986541 7.000174 8.945278 8.241803 6.075335 45 H 4.836324 5.446819 7.240719 6.598107 4.560203 46 H 5.816824 6.899562 8.476254 6.381302 4.041169 47 H 5.392899 7.007637 8.908673 7.556273 5.158054 48 H 6.714212 8.126012 9.937089 8.086229 5.700567 41 42 43 44 45 41 H 0.000000 42 H 4.287855 0.000000 43 H 4.950493 2.518640 0.000000 44 H 4.474819 5.983770 4.538173 0.000000 45 H 4.538449 7.176696 6.087263 1.772035 0.000000 46 H 3.518000 6.436229 6.083023 4.762116 4.410806 47 H 4.911879 6.909603 6.006302 4.907652 4.852788 48 H 3.563701 5.172373 4.574284 4.424443 4.755999 46 47 48 46 H 0.000000 47 H 1.776006 0.000000 48 H 1.774564 1.771200 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319447 0.0729799 0.0655436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5000794610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4576231902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000419 -0.000139 0.000071 Rot= 1.000000 0.000003 0.000006 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2416 618. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2709 2644. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680109 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001604 0.000000450 -0.000001133 2 9 -0.000001645 0.000006738 0.000004481 3 9 -0.000007800 0.000000257 0.000001564 4 8 -0.000017543 -0.000008950 0.000009433 5 7 -0.000024062 -0.000032117 0.000006833 6 7 -0.000001601 0.000019158 -0.000007070 7 7 0.000023365 -0.000013399 0.000015946 8 7 0.000006759 -0.000005893 -0.000005627 9 7 0.000009608 -0.000002024 0.000001707 10 6 0.000017534 0.000016378 -0.000014778 11 6 0.000011537 0.000018670 0.000012508 12 6 -0.000004504 0.000003703 -0.000006029 13 6 0.000004480 -0.000021085 0.000004016 14 6 -0.000000649 -0.000006071 -0.000002338 15 6 -0.000000713 -0.000000374 0.000001472 16 6 0.000005503 0.000010799 0.000011352 17 6 -0.000015570 0.000005068 0.000000325 18 6 -0.000000745 0.000002812 -0.000010770 19 6 -0.000038989 0.000009303 -0.000023348 20 6 0.000011818 -0.000007119 0.000003797 21 6 0.000005368 0.000000146 0.000018375 22 6 0.000012053 -0.000004977 -0.000009544 23 6 0.000019914 -0.000004558 0.000003958 24 6 -0.000005232 -0.000002062 0.000014135 25 6 0.000002063 -0.000009691 -0.000002281 26 6 -0.000016750 0.000004239 -0.000001712 27 6 -0.000001831 -0.000001851 0.000007752 28 6 0.000007527 0.000005530 -0.000018142 29 6 0.000003091 0.000002745 0.000005676 30 6 -0.000004551 0.000001155 0.000001434 31 6 0.000015190 -0.000004481 -0.000001467 32 1 0.000001269 -0.000003660 -0.000001783 33 1 -0.000005446 -0.000004397 -0.000005509 34 1 0.000004982 0.000006752 -0.000006130 35 1 0.000003917 0.000002338 0.000004475 36 1 0.000004364 0.000001945 0.000003805 37 1 -0.000005433 0.000002225 -0.000001917 38 1 -0.000004054 -0.000002664 -0.000003035 39 1 -0.000001670 -0.000002037 -0.000003529 40 1 -0.000000425 0.000002492 -0.000002929 41 1 -0.000000220 -0.000000140 -0.000002338 42 1 -0.000001231 0.000000095 -0.000000339 43 1 -0.000001073 0.000000762 -0.000001281 44 1 -0.000005204 0.000003743 -0.000000027 45 1 0.000001531 0.000000363 0.000001528 46 1 -0.000004385 0.000004834 0.000001431 47 1 -0.000000498 0.000003172 0.000001626 48 1 -0.000001652 0.000001681 -0.000004571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038989 RMS 0.000009117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036139 RMS 0.000005702 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 DE= 2.02D-08 DEPred=-1.81D-09 R=-1.12D+01 Trust test=-1.12D+01 RLast= 1.51D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00190 0.00263 0.00360 0.00444 0.00573 Eigenvalues --- 0.00820 0.00847 0.00928 0.01361 0.01546 Eigenvalues --- 0.01649 0.01697 0.01789 0.01885 0.01896 Eigenvalues --- 0.01977 0.02064 0.02103 0.02143 0.02167 Eigenvalues --- 0.02183 0.02212 0.02238 0.02269 0.02360 Eigenvalues --- 0.02371 0.02401 0.02534 0.02640 0.02680 Eigenvalues --- 0.03059 0.03451 0.03760 0.04256 0.04852 Eigenvalues --- 0.04921 0.04956 0.05225 0.05302 0.05448 Eigenvalues --- 0.05598 0.05692 0.06228 0.06647 0.07406 Eigenvalues --- 0.07811 0.08035 0.08152 0.08878 0.10580 Eigenvalues --- 0.12026 0.13238 0.13652 0.14071 0.14429 Eigenvalues --- 0.14900 0.15035 0.15228 0.15392 0.15577 Eigenvalues --- 0.15803 0.15824 0.15963 0.16179 0.16557 Eigenvalues --- 0.17740 0.18186 0.19590 0.20075 0.20335 Eigenvalues --- 0.20665 0.21506 0.21812 0.21929 0.22255 Eigenvalues --- 0.22654 0.23123 0.23528 0.23697 0.23905 Eigenvalues --- 0.24925 0.25119 0.26808 0.27567 0.28042 Eigenvalues --- 0.28613 0.28880 0.30200 0.30813 0.30996 Eigenvalues --- 0.31927 0.32941 0.33431 0.34089 0.34313 Eigenvalues --- 0.34421 0.34730 0.34901 0.35089 0.35393 Eigenvalues --- 0.35448 0.35515 0.35557 0.35609 0.35687 Eigenvalues --- 0.35799 0.36117 0.36362 0.36686 0.36757 Eigenvalues --- 0.37602 0.38898 0.39004 0.39587 0.40437 Eigenvalues --- 0.41258 0.42419 0.42841 0.43730 0.44008 Eigenvalues --- 0.44447 0.45771 0.46509 0.47063 0.47865 Eigenvalues --- 0.48103 0.49273 0.49581 0.50039 0.50479 Eigenvalues --- 0.51963 0.52104 0.52697 0.54387 0.58822 Eigenvalues --- 0.62515 0.66415 1.27044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 165 164 163 162 161 RFO step: Lambda=-1.55416259D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.05312 0.68477 0.00433 0.13696 0.12082 Iteration 1 RMS(Cart)= 0.00030848 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27561 0.00000 -0.00001 0.00000 -0.00001 3.27560 R2 3.24670 -0.00001 -0.00001 -0.00001 -0.00002 3.24668 R3 2.56002 0.00000 0.00002 0.00000 0.00002 2.56004 R4 2.54120 -0.00001 -0.00002 0.00000 -0.00002 2.54118 R5 2.65384 -0.00001 -0.00005 0.00001 -0.00004 2.65380 R6 1.84094 -0.00001 -0.00002 0.00000 -0.00002 1.84092 R7 2.55554 0.00000 -0.00001 0.00001 0.00000 2.55554 R8 2.54026 0.00002 0.00004 0.00000 0.00004 2.54030 R9 2.73543 0.00001 0.00000 0.00001 0.00002 2.73544 R10 2.49449 0.00001 0.00002 0.00000 0.00002 2.49451 R11 2.56903 -0.00002 -0.00005 0.00000 -0.00005 2.56897 R12 2.49706 0.00002 0.00002 0.00000 0.00002 2.49708 R13 2.46210 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19175 0.00001 0.00001 0.00000 0.00001 2.19176 R16 2.04246 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04179 0.00001 0.00002 0.00000 0.00002 2.04181 R18 2.93576 0.00001 0.00005 -0.00001 0.00005 2.93580 R19 2.06053 0.00001 0.00001 0.00000 0.00001 2.06054 R20 2.06041 0.00000 0.00001 0.00000 0.00001 2.06042 R21 2.95530 -0.00001 -0.00003 0.00000 -0.00003 2.95527 R22 2.88411 0.00001 0.00003 0.00000 0.00003 2.88414 R23 2.90172 0.00000 -0.00001 -0.00001 -0.00002 2.90170 R24 2.84681 0.00000 0.00000 -0.00001 0.00000 2.84681 R25 2.06384 0.00000 -0.00001 0.00000 -0.00001 2.06384 R26 2.06363 0.00000 -0.00001 0.00000 -0.00001 2.06362 R27 2.06427 0.00000 -0.00001 0.00000 -0.00001 2.06427 R28 2.06409 0.00000 0.00002 0.00000 0.00001 2.06411 R29 2.58132 0.00001 0.00002 0.00000 0.00002 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78673 0.00001 0.00004 0.00000 0.00003 2.78676 R32 2.71276 -0.00004 -0.00010 0.00000 -0.00009 2.71266 R33 2.64601 0.00000 0.00002 0.00000 0.00002 2.64603 R34 2.64529 0.00000 0.00001 -0.00001 0.00000 2.64529 R35 2.61843 -0.00001 -0.00003 0.00000 -0.00002 2.61841 R36 2.04923 0.00001 0.00001 0.00000 0.00001 2.04924 R37 2.64499 -0.00001 -0.00001 0.00000 -0.00002 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64397 -0.00001 -0.00003 0.00000 -0.00003 2.64394 R40 2.61941 0.00000 -0.00001 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63377 0.00001 0.00001 0.00001 0.00001 2.63378 R44 2.63594 -0.00001 -0.00001 0.00000 -0.00001 2.63593 R45 2.61785 0.00001 0.00003 0.00000 0.00003 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 -0.00001 0.00000 -0.00001 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 -0.00001 0.00000 0.00000 1.56328 A2 1.86087 0.00000 0.00005 0.00001 0.00006 1.86093 A3 1.91285 -0.00003 -0.00005 0.00000 -0.00006 1.91280 A4 2.11265 0.00001 0.00002 0.00000 0.00002 2.11267 A5 2.25578 0.00001 0.00004 0.00000 0.00004 2.25582 A6 1.78824 0.00002 0.00005 0.00000 0.00005 1.78829 A7 1.78568 0.00000 0.00001 0.00000 0.00001 1.78569 A8 1.95778 -0.00001 -0.00003 -0.00001 -0.00004 1.95774 A9 2.00905 -0.00001 -0.00002 0.00001 -0.00001 2.00903 A10 2.12275 0.00000 -0.00001 0.00000 -0.00001 2.12273 A11 2.15137 0.00000 0.00003 0.00000 0.00003 2.15140 A12 1.92893 0.00001 0.00001 0.00000 0.00002 1.92895 A13 2.14442 -0.00001 -0.00005 -0.00001 -0.00006 2.14436 A14 2.20981 0.00000 0.00004 0.00000 0.00004 2.20985 A15 1.95448 0.00002 0.00002 0.00001 0.00003 1.95451 A16 1.90087 0.00000 0.00004 -0.00001 0.00003 1.90091 A17 1.86009 -0.00001 -0.00004 -0.00001 -0.00005 1.86004 A18 1.93122 -0.00001 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89719 0.00000 -0.00002 0.00001 -0.00001 1.89718 A21 1.91363 0.00001 0.00005 -0.00001 0.00004 1.91367 A22 1.92945 -0.00001 -0.00001 -0.00001 -0.00001 1.92944 A23 1.86949 0.00000 0.00001 0.00002 0.00003 1.86952 A24 1.91512 0.00000 -0.00002 -0.00001 -0.00003 1.91509 A25 1.90810 -0.00001 -0.00007 0.00001 -0.00005 1.90804 A26 1.92747 0.00000 0.00003 -0.00001 0.00003 1.92750 A27 1.94402 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92671 0.00000 -0.00005 -0.00001 -0.00005 1.92666 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91482 0.00000 0.00005 0.00000 0.00005 1.91486 A31 1.90226 0.00000 0.00004 0.00000 0.00004 1.90230 A32 1.88993 0.00000 -0.00003 0.00001 -0.00002 1.88991 A33 1.92276 0.00000 -0.00004 0.00001 -0.00003 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92872 0.00000 0.00002 0.00000 0.00002 1.92873 A36 1.89872 0.00000 0.00001 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00001 0.00000 0.00001 1.89658 A38 1.89087 0.00000 0.00001 0.00000 0.00001 1.89089 A39 1.98472 0.00001 0.00003 0.00000 0.00003 1.98474 A40 2.14622 -0.00001 -0.00004 0.00000 -0.00005 2.14617 A41 2.15216 0.00000 0.00002 0.00000 0.00002 2.15218 A42 1.92597 0.00000 0.00000 0.00000 -0.00001 1.92596 A43 2.10979 0.00000 0.00004 0.00000 0.00004 2.10983 A44 2.24721 0.00000 -0.00004 0.00000 -0.00004 2.24718 A45 1.99293 0.00000 0.00001 0.00000 0.00002 1.99294 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20847 -0.00001 -0.00002 0.00000 -0.00002 2.20845 A48 2.11342 -0.00001 -0.00003 0.00000 -0.00002 2.11339 A49 2.09043 0.00000 0.00001 0.00000 0.00000 2.09043 A50 2.07934 0.00000 0.00002 0.00000 0.00002 2.07936 A51 2.10635 -0.00001 -0.00003 0.00000 -0.00003 2.10633 A52 2.10025 0.00000 -0.00002 0.00000 -0.00002 2.10022 A53 2.07644 0.00001 0.00005 0.00000 0.00005 2.07649 A54 2.08798 0.00000 0.00001 0.00000 0.00001 2.08799 A55 2.09934 -0.00001 -0.00003 0.00000 -0.00003 2.09931 A56 2.09582 0.00000 0.00002 0.00000 0.00002 2.09584 A57 2.09188 -0.00001 -0.00003 0.00000 -0.00003 2.09185 A58 2.09295 0.00000 0.00002 0.00000 0.00002 2.09297 A59 2.09835 0.00001 0.00001 0.00000 0.00001 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09557 0.00000 0.00001 0.00000 0.00001 2.09559 A62 2.09963 0.00000 -0.00002 0.00000 -0.00002 2.09961 A63 2.10632 -0.00001 -0.00002 0.00000 -0.00002 2.10630 A64 2.08521 0.00000 -0.00001 0.00000 -0.00001 2.08520 A65 2.09163 0.00000 0.00002 0.00000 0.00003 2.09166 A66 2.09916 0.00001 0.00000 0.00001 0.00001 2.09917 A67 2.13978 0.00000 0.00002 -0.00001 0.00001 2.13979 A68 2.04383 -0.00001 -0.00002 0.00000 -0.00002 2.04381 A69 2.09304 0.00000 0.00001 0.00000 0.00001 2.09305 A70 2.08876 0.00000 0.00001 0.00001 0.00001 2.08878 A71 2.10137 0.00000 -0.00002 0.00000 -0.00002 2.10135 A72 2.06901 0.00000 0.00001 0.00000 0.00001 2.06901 A73 2.07600 0.00000 0.00001 0.00000 0.00001 2.07601 A74 2.13817 0.00000 -0.00002 0.00000 -0.00001 2.13816 A75 2.06208 0.00000 0.00001 0.00000 0.00001 2.06208 A76 2.10240 0.00000 -0.00001 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08161 0.00000 -0.00001 0.00000 -0.00001 2.08160 A79 2.11836 0.00000 0.00000 0.00000 -0.00001 2.11835 A80 2.08322 0.00000 0.00001 0.00000 0.00001 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05167 0.00000 -0.00002 0.00000 -0.00002 2.05165 A83 2.14765 0.00001 0.00002 0.00000 0.00002 2.14767 A84 3.14135 0.00001 0.00004 0.00002 0.00006 3.14141 A85 3.14216 -0.00001 -0.00018 0.00001 -0.00017 3.14199 D1 0.00018 0.00000 0.00004 0.00000 0.00004 0.00022 D2 3.12766 0.00000 0.00003 0.00000 0.00002 3.12768 D3 0.00811 0.00000 -0.00003 0.00000 -0.00003 0.00809 D4 -3.11291 0.00000 -0.00007 -0.00001 -0.00008 -3.11299 D5 1.26208 0.00000 -0.00009 0.00003 -0.00006 1.26202 D6 -0.85157 0.00000 -0.00009 0.00005 -0.00004 -0.85161 D7 -2.95243 -0.00001 -0.00013 0.00005 -0.00009 -2.95251 D8 0.00523 0.00000 -0.00008 0.00000 -0.00008 0.00515 D9 3.08649 0.00000 0.00002 0.00000 0.00003 3.08652 D10 -0.00629 0.00001 0.00010 0.00000 0.00010 -0.00620 D11 -3.14036 0.00000 -0.00008 0.00000 -0.00008 -3.14044 D12 -3.08114 0.00000 -0.00002 -0.00001 -0.00002 -3.08116 D13 0.06798 0.00000 -0.00020 0.00000 -0.00020 0.06778 D14 -1.58380 0.00000 -0.00026 0.00001 -0.00024 -1.58405 D15 2.55776 0.00000 -0.00029 0.00001 -0.00029 2.55747 D16 0.51392 0.00000 -0.00027 0.00001 -0.00026 0.51366 D17 1.48438 0.00000 -0.00013 0.00001 -0.00012 1.48427 D18 -0.65724 0.00000 -0.00017 0.00001 -0.00016 -0.65740 D19 -2.70108 0.00000 -0.00015 0.00001 -0.00014 -2.70122 D20 -0.00267 0.00000 0.00004 0.00000 0.00004 -0.00263 D21 3.13196 0.00000 0.00006 -0.00002 0.00005 3.13200 D22 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00091 D23 -3.13542 0.00000 -0.00001 0.00001 0.00001 -3.13541 D24 0.00428 0.00000 -0.00007 0.00000 -0.00006 0.00422 D25 3.13800 0.00000 0.00012 0.00000 0.00012 3.13812 D26 -0.00845 0.00000 -0.00003 0.00000 -0.00004 -0.00848 D27 -3.13587 0.00000 -0.00003 0.00000 -0.00002 -3.13589 D28 0.01511 0.00000 0.00001 0.00000 0.00001 0.01512 D29 -3.13642 0.00000 0.00006 -0.00001 0.00005 -3.13637 D30 0.95142 0.00000 -0.00018 -0.00004 -0.00022 0.95120 D31 3.07369 0.00000 -0.00017 -0.00006 -0.00023 3.07345 D32 -1.09320 0.00000 -0.00019 -0.00006 -0.00025 -1.09345 D33 3.07572 0.00000 -0.00012 -0.00004 -0.00016 3.07556 D34 -1.08520 0.00000 -0.00011 -0.00006 -0.00017 -1.08537 D35 1.03110 0.00000 -0.00012 -0.00006 -0.00019 1.03092 D36 -1.11226 0.00000 -0.00015 -0.00003 -0.00018 -1.11244 D37 1.01000 0.00000 -0.00014 -0.00005 -0.00019 1.00982 D38 3.12631 0.00000 -0.00015 -0.00005 -0.00021 3.12610 D39 -1.04167 0.00000 -0.00001 -0.00001 -0.00003 -1.04169 D40 1.09008 0.00000 0.00002 -0.00002 0.00000 1.09009 D41 -3.12994 0.00000 -0.00005 -0.00002 -0.00006 -3.13000 D42 3.12876 0.00000 -0.00005 0.00001 -0.00004 3.12872 D43 -1.02267 0.00000 -0.00002 0.00000 -0.00002 -1.02269 D44 1.04049 -0.00001 -0.00009 0.00001 -0.00008 1.04041 D45 1.02416 0.00000 0.00002 0.00000 0.00003 1.02418 D46 -3.12728 0.00000 0.00006 0.00000 0.00005 -3.12723 D47 -1.06411 0.00000 -0.00001 0.00000 -0.00001 -1.06412 D48 -0.02905 0.00000 -0.00008 0.00005 -0.00003 -0.02908 D49 -3.13869 0.00000 0.00004 0.00003 0.00007 -3.13861 D50 2.04322 0.00000 -0.00005 0.00005 0.00000 2.04323 D51 -1.06642 0.00001 0.00007 0.00003 0.00010 -1.06631 D52 -2.13116 0.00000 -0.00010 0.00004 -0.00005 -2.13121 D53 1.04238 0.00000 0.00002 0.00003 0.00005 1.04243 D54 1.00682 0.00000 -0.00005 0.00001 -0.00004 1.00677 D55 3.10339 0.00000 -0.00007 0.00001 -0.00006 3.10332 D56 -1.08918 0.00000 -0.00004 0.00000 -0.00004 -1.08922 D57 -1.13179 0.00000 -0.00003 0.00002 -0.00001 -1.13180 D58 0.96478 0.00000 -0.00005 0.00002 -0.00003 0.96475 D59 3.05540 0.00000 -0.00002 0.00001 -0.00001 3.05539 D60 3.08477 0.00000 -0.00005 0.00001 -0.00004 3.08473 D61 -1.10184 0.00000 -0.00007 0.00001 -0.00006 -1.10191 D62 0.98878 0.00000 -0.00004 0.00000 -0.00004 0.98874 D63 2.37001 0.00000 -0.00039 -0.00002 -0.00041 2.36960 D64 -0.78705 -0.00001 -0.00039 -0.00003 -0.00042 -0.78747 D65 -1.76432 0.00000 -0.00038 -0.00003 -0.00040 -1.76473 D66 1.36180 0.00000 -0.00038 -0.00003 -0.00042 1.36138 D67 0.30991 0.00000 -0.00032 -0.00002 -0.00034 0.30957 D68 -2.84714 0.00000 -0.00033 -0.00003 -0.00035 -2.84750 D69 -0.01467 0.00000 0.00002 0.00000 0.00001 -0.01466 D70 3.13771 0.00000 -0.00004 0.00001 -0.00003 3.13768 D71 3.10429 0.00000 0.00006 0.00000 0.00007 3.10436 D72 -0.02652 0.00000 0.00001 0.00002 0.00003 -0.02649 D73 2.83190 0.00000 0.00015 0.00001 0.00016 2.83206 D74 -0.30754 0.00000 0.00017 0.00000 0.00017 -0.30737 D75 -0.32097 0.00000 0.00021 0.00000 0.00020 -0.32077 D76 2.82277 0.00000 0.00022 -0.00001 0.00022 2.82299 D77 3.13243 0.00000 0.00003 0.00000 0.00002 3.13245 D78 -0.02784 0.00000 0.00008 -0.00001 0.00007 -0.02777 D79 -0.01130 0.00000 0.00001 0.00000 0.00001 -0.01129 D80 3.11161 0.00000 0.00006 0.00000 0.00006 3.11168 D81 -3.13603 0.00000 -0.00007 0.00001 -0.00006 -3.13609 D82 -0.00096 0.00000 0.00003 0.00001 0.00004 -0.00092 D83 0.00767 0.00000 -0.00006 0.00000 -0.00005 0.00762 D84 -3.14045 0.00000 0.00005 0.00000 0.00005 -3.14039 D85 0.00723 0.00000 0.00005 0.00000 0.00005 0.00728 D86 3.13910 0.00000 0.00009 -0.00001 0.00009 3.13919 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01593 0.00000 0.00004 0.00000 0.00004 0.01597 D89 3.13818 0.00000 -0.00008 -0.00001 -0.00009 3.13809 D90 0.00056 0.00000 -0.00008 0.00000 -0.00008 0.00048 D91 0.00629 0.00000 -0.00012 0.00000 -0.00013 0.00616 D92 -3.13133 0.00000 -0.00012 0.00000 -0.00011 -3.13144 D93 3.14144 0.00000 0.00004 0.00001 0.00005 3.14149 D94 0.00297 0.00000 0.00003 0.00001 0.00003 0.00301 D95 -0.00414 0.00000 0.00004 0.00000 0.00004 -0.00410 D96 3.14058 0.00000 0.00002 0.00000 0.00002 3.14060 D97 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00002 D98 -3.13509 0.00000 -0.00007 0.00000 -0.00008 -3.13516 D99 3.13841 0.00000 0.00005 0.00000 0.00004 3.13846 D100 0.00337 0.00000 -0.00006 0.00000 -0.00006 0.00331 D101 -3.10964 0.00000 0.00009 0.00000 0.00009 -3.10955 D102 0.02697 0.00000 0.00008 0.00000 0.00008 0.02705 D103 0.00172 0.00000 -0.00002 0.00001 -0.00001 0.00171 D104 3.13833 0.00000 -0.00003 0.00002 -0.00002 3.13831 D105 -0.02226 0.00000 -0.00005 0.00000 -0.00005 -0.02230 D106 3.10862 0.00000 -0.00005 0.00000 -0.00005 3.10856 D107 -3.13285 0.00000 0.00006 -0.00001 0.00005 -3.13280 D108 -0.00198 0.00000 0.00006 -0.00002 0.00005 -0.00193 D109 3.13923 0.00000 0.00003 -0.00001 0.00002 3.13925 D110 -0.00037 0.00000 -0.00001 0.00000 -0.00001 -0.00037 D111 0.00265 0.00000 0.00004 -0.00001 0.00003 0.00268 D112 -3.13694 0.00000 0.00001 0.00000 0.00000 -3.13693 D113 -3.14042 0.00000 -0.00004 0.00000 -0.00004 -3.14047 D114 0.00051 0.00000 0.00001 0.00000 0.00002 0.00053 D115 -0.00084 0.00000 0.00000 -0.00001 -0.00002 -0.00086 D116 3.14010 0.00000 0.00005 0.00000 0.00005 3.14014 D117 0.00062 0.00000 0.00005 0.00001 0.00005 0.00067 D118 3.14111 0.00000 0.00005 0.00001 0.00006 3.14117 D119 -3.14031 0.00000 -0.00001 0.00000 -0.00001 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00018 D121 3.13187 0.00000 -0.00008 0.00001 -0.00007 3.13180 D122 0.00082 0.00000 -0.00008 0.00001 -0.00007 0.00075 D123 -0.00864 0.00000 -0.00008 0.00000 -0.00008 -0.00872 D124 -3.13970 0.00000 -0.00008 0.00001 -0.00007 -3.13977 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001679 0.000006 NO RMS Displacement 0.000308 0.000004 NO Predicted change in Energy=-2.091687D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992869 7.927252 6.676615 2 9 0 -2.008221 10.811960 2.835798 3 9 0 2.410639 9.471204 -0.001274 4 8 0 1.072972 8.393573 4.469777 5 7 0 1.117565 11.168652 5.085045 6 7 0 2.150464 10.905427 5.917292 7 7 0 2.702080 12.547902 4.464172 8 7 0 -0.511187 7.358215 6.486004 9 7 0 3.789606 4.282765 11.979359 10 6 0 3.071529 11.757054 5.506358 11 6 0 1.466677 12.143157 4.227422 12 6 0 -0.104989 10.395902 5.144847 13 6 0 -0.064652 9.168945 4.192744 14 6 0 -1.365126 8.318993 4.371653 15 6 0 -1.373253 7.103713 3.433127 16 6 0 -1.499126 7.858965 5.799889 17 6 0 -2.209188 7.235612 8.040155 18 6 0 -0.890800 7.007283 7.765124 19 6 0 2.997892 4.745118 11.268989 20 6 0 0.109868 6.429484 8.681380 21 6 0 -0.108324 6.399038 10.064160 22 6 0 0.832862 5.844362 10.916447 23 6 0 2.017660 5.316998 10.389958 24 6 0 2.251537 5.349789 9.010922 25 6 0 1.300913 5.903287 8.167531 26 6 0 0.061706 9.652644 2.750727 27 6 0 1.187190 9.326285 1.996225 28 6 0 1.312090 9.800869 0.700737 29 6 0 0.351363 10.601347 0.105452 30 6 0 -0.777135 10.933133 0.846808 31 6 0 -0.900394 10.457877 2.141109 32 1 0 4.041877 11.814045 5.978953 33 1 0 0.798867 12.522203 3.467295 34 1 0 0.906313 7.948041 5.319917 35 1 0 -2.219948 8.956325 4.135333 36 1 0 -2.757672 7.021932 8.945371 37 1 0 -1.011575 6.826189 10.485616 38 1 0 0.658262 5.826245 11.986004 39 1 0 3.170419 4.941455 8.606036 40 1 0 1.475870 5.925057 7.098402 41 1 0 1.960862 8.706604 2.429076 42 1 0 0.483671 10.955196 -0.909696 43 1 0 -1.560763 11.556286 0.432871 44 1 0 -0.945936 11.045302 4.899821 45 1 0 -0.211058 10.061039 6.177042 46 1 0 -0.493681 6.482368 3.614209 47 1 0 -2.269515 6.501840 3.599617 48 1 0 -1.364706 7.426081 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903361 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649586 4.244083 4.789671 0.000000 5 N 5.471329 3.867414 5.515797 2.842817 0.000000 6 N 5.991659 5.176776 6.095417 3.092846 1.352332 7 N 7.660141 5.277503 5.430582 4.462339 2.190548 8 N 2.553210 5.243422 7.422033 2.765266 4.374352 9 N 9.348976 12.643176 13.128481 8.981796 10.103801 10 C 7.267311 5.816267 5.999659 4.047436 2.083673 11 C 6.607568 3.972861 5.090410 3.777978 1.344268 12 C 4.096389 3.021110 5.802242 2.419222 1.447535 13 C 4.035576 2.884140 4.879366 1.404329 2.488508 14 C 2.848835 2.997884 5.891221 2.441211 3.846199 15 C 3.717739 3.809342 5.631871 2.953371 5.045467 16 C 1.733372 4.214878 7.179072 2.944604 4.279265 17 C 1.718069 6.317910 9.539667 4.986085 5.938751 18 C 2.539663 6.326330 8.791323 4.078911 5.341661 19 C 8.191770 11.531976 12.235178 7.952724 9.112551 20 C 3.986147 7.606788 9.483358 4.745820 6.033970 21 C 4.704413 8.679442 10.821106 6.055637 7.003114 22 C 6.078719 9.901802 11.612062 6.936546 7.901542 23 C 6.760750 10.171906 11.197748 6.738418 7.949473 24 C 6.292543 9.279710 9.911158 5.592462 7.110385 25 C 4.975523 7.966983 8.982812 4.463952 6.104048 26 C 5.264979 2.373994 3.622695 2.358613 2.976938 27 C 6.429326 3.622536 2.346877 2.646027 3.597218 28 C 7.599620 4.074955 1.344734 4.030301 4.596828 29 C 7.843141 3.614801 2.351432 4.943918 5.070035 30 C 6.923255 2.342293 3.608099 4.795641 4.648442 31 C 5.599404 1.354713 4.065252 3.684864 3.639247 32 H 8.067314 6.891102 6.626685 4.774059 3.125252 33 H 6.766873 3.347158 4.892584 4.257428 2.133257 34 H 4.128521 4.781986 5.735686 0.974172 3.236067 35 H 2.848598 2.275302 6.230486 3.357360 4.115257 36 H 2.454012 7.228614 10.618513 6.048650 6.864026 37 H 4.432421 8.683283 11.343832 6.556855 7.249578 38 H 6.777507 10.756104 12.651142 7.953415 8.739308 39 H 7.115039 9.725060 9.756110 5.781439 7.442417 40 H 4.914908 7.361421 7.990892 3.628438 5.628257 41 H 6.571790 4.511271 2.587183 2.247398 3.718468 42 H 8.877324 4.500974 2.596280 5.987314 6.031941 43 H 7.362415 2.555053 4.506449 5.765061 5.382047 44 H 4.131485 2.333044 6.145333 3.360446 2.075466 45 H 3.541341 3.867504 6.737417 2.709968 2.045606 46 H 4.208558 4.652432 5.517240 2.615167 5.169210 47 H 3.467414 4.385068 6.609643 3.938026 5.954657 48 H 4.613145 3.475261 4.914443 3.347493 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471077 6.430065 0.000000 9 N 9.126614 11.223779 7.624445 0.000000 10 C 1.320036 1.359442 5.757199 9.913645 0.000000 11 C 2.203452 1.321397 5.648788 11.281590 2.088133 12 C 2.437899 3.601951 3.345332 9.962373 3.474721 13 C 3.300936 4.375595 2.955872 9.968021 4.273117 14 C 4.630120 5.868083 2.474427 10.036911 5.726406 15 C 5.748103 6.878269 3.182450 10.375497 6.760766 16 C 4.755441 6.435868 1.302892 8.885142 6.014328 17 C 6.081172 8.070231 2.305130 7.760295 7.399293 18 C 5.278191 7.382650 1.379640 6.862141 6.585013 19 C 8.204158 10.357435 6.482195 1.159830 9.076375 20 C 5.642542 7.870161 2.463316 5.387536 6.872787 21 C 6.527341 8.778767 3.726327 4.831196 7.719673 22 C 7.234777 9.490167 4.871041 3.508661 8.321095 23 C 7.159114 9.373864 5.079615 2.595309 8.150737 24 C 6.359707 8.525770 4.247544 3.509389 7.348973 25 C 5.550380 7.734923 2.868459 4.832154 6.669596 26 C 3.994935 4.276679 4.420963 11.309310 4.591413 27 C 4.335476 4.331798 5.188054 11.483580 4.666948 28 C 5.397719 4.862274 6.539130 12.798237 5.478712 29 C 6.091528 5.321033 7.209255 13.882927 6.156683 30 C 5.855033 5.272356 6.682163 13.748317 6.099383 31 C 4.875202 4.768925 5.351401 12.526742 5.365532 32 H 2.099246 2.151316 6.390768 9.632689 1.080819 33 H 3.231604 2.148638 6.123366 12.218350 3.147733 34 H 3.263571 5.011566 1.927942 8.129932 4.385373 35 H 5.106356 6.101960 3.316545 10.930949 6.141947 36 H 6.952739 8.968074 3.347874 7.718482 8.260009 37 H 6.892623 9.098736 4.065751 5.634857 8.110374 38 H 8.053199 10.292512 5.827910 3.491088 9.109564 39 H 6.621073 8.673661 4.887688 3.492359 7.488002 40 H 5.162769 7.232207 2.525345 5.645727 6.252433 41 H 4.127762 4.409829 4.938405 10.682816 4.473085 42 H 7.027691 6.027977 8.283984 14.885506 6.964606 43 H 6.653998 5.950338 7.440822 14.657829 6.873042 44 H 3.262285 3.969334 4.037275 10.875528 4.124863 45 H 2.521358 4.195805 2.736931 9.113762 3.755218 46 H 5.644390 6.908402 3.002436 9.651970 6.641781 47 H 6.655780 7.875219 3.486593 10.576262 7.731732 48 H 6.075139 6.861188 4.184989 11.331903 6.939170 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345461 1.553561 0.000000 14 C 4.760687 2.549378 1.563860 0.000000 15 C 5.838844 3.921350 2.560202 1.535514 0.000000 16 C 5.442696 2.967954 2.521245 1.506466 2.487531 17 C 7.220312 4.774715 4.810341 3.917149 4.684110 18 C 6.667101 4.355008 4.256431 3.668953 4.359846 19 C 10.327597 8.891814 8.889470 8.909644 9.277425 20 C 7.370531 5.318430 5.261459 4.931490 5.495306 21 C 8.339247 6.338342 6.492135 6.137623 6.787282 22 C 9.209755 7.409956 7.554241 7.334117 7.902719 23 C 9.212864 7.603426 7.588081 7.528294 7.942803 24 C 8.345521 6.779602 6.570048 6.589328 6.879473 25 C 7.381593 5.594352 5.322427 5.229922 5.568372 26 C 3.218265 2.512375 1.526219 2.538085 3.003636 27 C 3.604320 3.567580 2.533093 3.629271 3.682442 28 C 4.236475 4.702371 3.806423 4.779024 4.685261 29 C 4.540016 5.064185 4.350954 5.133805 5.126517 30 C 4.234077 4.383325 3.849062 4.427640 4.659277 31 C 3.577136 3.107885 2.563009 3.125080 3.625372 32 H 3.131745 4.461318 5.201027 6.635848 7.615254 33 H 1.080481 2.855221 3.537836 4.813284 5.837748 34 H 4.371104 2.654318 1.924552 2.489226 3.077221 35 H 4.873969 2.750373 2.166518 1.092136 2.154567 36 H 8.144390 5.732746 5.869368 4.953831 5.684024 37 H 8.577696 6.487570 6.781254 6.303492 7.067208 38 H 10.037554 8.262309 8.510649 8.263548 8.883168 39 H 8.598808 7.242867 6.914803 7.064625 7.216599 40 H 6.848896 5.128738 4.619401 4.608400 4.789674 41 H 3.910008 3.807477 2.725251 3.871181 3.833236 42 H 5.363538 6.108749 5.433806 6.185488 6.094440 43 H 4.889625 5.066408 4.698339 5.102191 5.372347 44 H 2.734613 1.090390 2.190282 2.808459 4.227282 45 H 3.309233 1.090326 2.180528 2.761526 4.198278 46 H 6.021923 4.220152 2.781449 2.169407 1.092019 47 H 6.795419 4.715573 3.510935 2.171636 1.092362 48 H 5.800462 4.242458 2.824759 2.173952 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613745 5.702315 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716961 3.034812 2.503557 3.719629 1.400220 22 C 5.972935 4.411655 3.775477 2.453565 2.420870 23 C 6.316495 5.202778 4.266844 1.435478 2.792227 24 C 5.538427 4.939310 3.764782 2.453883 2.420967 25 C 4.155794 3.756611 2.486834 3.720233 1.399825 26 C 3.866636 6.243160 5.748859 10.259912 6.750091 27 C 4.882334 7.241228 6.555609 10.499994 7.365010 28 C 6.138019 8.535045 7.909641 11.835983 8.746555 29 C 6.585711 8.991335 8.551658 12.881153 9.539880 30 C 5.874078 8.213810 7.955396 12.695047 9.080206 31 C 4.527636 6.847968 6.598199 11.452093 7.747497 32 H 6.810098 8.017881 7.115242 8.890676 7.194255 33 H 5.698031 7.609697 7.193097 11.233218 8.048765 34 H 2.454475 4.196856 3.177055 7.072827 3.773562 35 H 2.120030 4.267153 4.329062 9.790259 5.699079 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822901 2.753577 2.729186 4.584796 2.161083 38 H 6.859613 5.077235 4.648685 2.675223 3.403700 39 H 6.179885 5.875675 4.633388 2.675749 3.403951 40 H 3.778458 4.022948 2.686421 4.593757 2.150866 41 H 4.904324 7.144042 6.284352 9.742324 6.906718 42 H 7.650926 10.059156 9.629522 13.899883 10.611811 43 H 6.517582 8.772654 8.654722 13.586567 9.854593 44 H 3.356916 5.096198 4.951625 9.788381 6.059759 45 H 2.578855 3.930236 3.508487 8.030212 4.422996 46 H 2.771847 4.806177 4.202777 8.590971 5.103262 47 H 2.697496 4.501160 4.416761 9.468417 5.611685 48 H 3.440341 5.716545 5.412661 10.250096 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006320 9.043046 8.998968 7.905692 6.703364 27 C 8.679787 9.582259 9.339101 8.133346 7.057965 28 C 10.062987 10.965598 10.699716 9.473851 8.422843 29 C 10.818807 11.821098 11.682121 10.511752 9.379261 30 C 10.293926 11.396724 11.420313 10.344049 9.121986 31 C 8.937353 10.064554 10.148260 9.122585 7.868151 32 H 7.952068 8.385329 8.109627 7.361030 6.873123 33 H 9.046257 10.004228 10.065967 9.180717 8.133530 34 H 5.092812 5.979298 5.819174 4.709996 3.527837 35 H 6.793354 8.061480 8.385842 7.534762 6.162477 36 H 2.942572 4.261894 5.272326 5.281338 4.281181 37 H 1.084410 2.133435 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240200 9.027750 8.652646 7.394146 6.420591 42 H 11.896829 12.887987 12.721029 11.531028 10.420447 43 H 11.021276 12.176243 12.283216 11.253320 9.998528 44 H 6.997125 8.149459 8.469827 7.717762 6.493579 45 H 5.341394 6.429004 6.724713 6.024212 4.851289 46 H 6.461989 7.449123 7.319541 6.159827 4.928351 47 H 6.817011 7.974523 8.117417 7.144883 5.828556 48 H 7.844305 8.946468 8.938419 7.825019 6.542906 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428871 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378970 2.720555 2.394031 1.384297 32 H 5.561911 5.495481 6.274088 7.041913 7.094913 33 H 3.048154 3.539595 3.914448 3.897683 3.446140 34 H 3.196838 3.609068 4.993441 5.876960 5.635022 35 H 2.758249 4.039956 4.998499 5.055461 4.099254 36 H 7.296790 8.316405 9.605177 10.031076 9.209057 37 H 8.304775 9.118925 10.487707 11.129117 10.479913 38 H 10.014367 10.598383 11.982586 12.807940 12.337843 39 H 8.132899 8.176156 9.463669 10.594404 10.568302 40 H 5.898902 6.138721 7.481902 8.487259 8.321015 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868879 3.377355 2.162253 1.083391 44 H 2.751989 3.992007 4.927434 4.986588 4.058078 45 H 3.461332 4.469249 5.690130 6.121475 5.430689 46 H 3.332372 3.678459 4.770909 5.476447 5.248634 47 H 4.010333 4.743117 5.667008 5.990338 5.426003 48 H 2.668838 3.205877 3.956881 4.271331 3.876168 31 32 33 34 35 31 C 0.000000 32 H 6.402678 0.000000 33 H 2.984577 4.162574 0.000000 34 H 4.434894 5.021163 4.936265 0.000000 35 H 2.823616 7.125724 4.719640 3.491903 0.000000 36 H 7.845582 8.831638 8.538809 5.237020 5.212243 37 H 9.101226 8.409881 9.218411 5.623281 6.806154 38 H 10.991059 9.131663 10.836237 7.000019 8.928299 39 H 9.423253 7.409015 9.460373 4.996430 8.072324 40 H 7.125155 6.520563 7.560794 2.753156 5.623827 41 H 3.366997 5.156398 4.121520 3.169298 4.522482 42 H 3.386794 7.800765 4.659711 6.930345 6.062785 43 H 2.135572 7.887651 3.963405 6.556609 4.571931 44 H 2.820928 5.160791 2.697722 3.633226 2.563469 45 H 4.113565 4.604316 3.797368 2.539280 3.069951 46 H 4.259120 7.388510 6.178338 2.649079 3.061377 47 H 4.433053 8.585711 6.758494 3.890606 2.512757 48 H 3.077189 7.833854 5.640307 3.743940 2.474042 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726915 2.457520 0.000000 39 H 6.291725 4.957229 4.303252 0.000000 40 H 4.747347 4.297981 4.956500 2.472231 0.000000 41 H 8.219779 8.790858 10.066186 7.334453 5.456632 42 H 11.095008 12.212190 13.879326 11.572936 9.508754 43 H 9.718828 11.123539 13.085577 11.529991 9.239112 44 H 5.986348 7.000452 8.945725 8.242412 6.075838 45 H 4.835809 5.446916 7.241080 6.598829 4.560809 46 H 5.817049 6.899468 8.476109 6.381095 4.040956 47 H 5.393133 7.007468 8.908412 7.555920 5.157722 48 H 6.714359 8.125949 9.937003 8.086134 5.700469 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474770 5.983510 4.537925 0.000000 45 H 4.538609 7.176630 6.087115 1.772036 0.000000 46 H 3.518031 6.436390 6.083110 4.762110 4.410767 47 H 4.911948 6.909870 6.006499 4.907692 4.852655 48 H 3.563805 5.172630 4.574449 4.424438 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729769 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4899839643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475283222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000344 0.000131 -0.000069 Rot= 1.000000 -0.000003 -0.000005 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3613 3363. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3675 3476. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 6 cycles NFock= 6 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 0.000000029 0.000001960 0.000001233 2 9 0.000000533 0.000001855 0.000001052 3 9 -0.000001276 -0.000000430 -0.000000902 4 8 -0.000000385 -0.000000262 -0.000000499 5 7 0.000001296 -0.000000179 -0.000000036 6 7 0.000001622 -0.000001013 -0.000000630 7 7 0.000002095 -0.000001141 -0.000000362 8 7 -0.000000658 0.000000555 0.000000569 9 7 -0.000000502 -0.000003049 -0.000002178 10 6 0.000002131 -0.000001710 -0.000000276 11 6 0.000001693 -0.000001164 0.000000398 12 6 0.000000884 0.000000166 0.000000269 13 6 -0.000000190 0.000000688 0.000000252 14 6 -0.000000231 0.000001317 0.000000578 15 6 -0.000001736 0.000001427 0.000000361 16 6 -0.000000342 0.000000859 0.000000592 17 6 0.000000263 0.000000987 0.000000640 18 6 0.000000336 0.000000503 0.000000063 19 6 0.000000316 -0.000002463 -0.000001344 20 6 -0.000000050 -0.000000280 -0.000000042 21 6 0.000000611 -0.000000588 -0.000000383 22 6 0.000000266 -0.000001000 -0.000000833 23 6 0.000000004 -0.000001911 -0.000001087 24 6 -0.000000946 -0.000001461 -0.000001490 25 6 -0.000000502 -0.000001118 -0.000000538 26 6 -0.000000308 0.000000334 0.000000302 27 6 -0.000000746 -0.000000097 -0.000000187 28 6 -0.000001558 0.000000194 0.000000286 29 6 -0.000000484 0.000000702 0.000000020 30 6 -0.000000303 0.000001237 0.000000852 31 6 -0.000000134 0.000001420 0.000001072 32 1 0.000002373 -0.000002298 -0.000000939 33 1 0.000001795 0.000000029 0.000000507 34 1 -0.000000429 -0.000000433 -0.000000230 35 1 -0.000000261 0.000001783 0.000001164 36 1 0.000000392 0.000001380 0.000000917 37 1 0.000000821 0.000000093 0.000000427 38 1 0.000000799 -0.000001161 -0.000000402 39 1 -0.000000895 -0.000002334 -0.000001724 40 1 -0.000000874 -0.000001029 -0.000000817 41 1 -0.000001088 -0.000000500 -0.000000563 42 1 -0.000000995 0.000000869 0.000000367 43 1 -0.000000165 0.000002004 0.000001132 44 1 0.000001257 0.000000857 0.000000874 45 1 0.000001323 0.000000331 0.000000461 46 1 -0.000001964 0.000000843 0.000000077 47 1 -0.000001983 0.000001826 0.000000672 48 1 -0.000001837 0.000001403 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003049 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000473 RMS 0.000000103 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 DE= -2.12D-08 DEPred=-2.09D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.47D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00043 0.00129 0.00207 0.00337 0.00432 Eigenvalues --- 0.00840 0.00982 0.01032 0.01331 0.01470 Eigenvalues --- 0.01535 0.01676 0.01776 0.01831 0.01926 Eigenvalues --- 0.01962 0.02061 0.02082 0.02139 0.02169 Eigenvalues --- 0.02180 0.02213 0.02232 0.02243 0.02305 Eigenvalues --- 0.02409 0.02431 0.02527 0.02618 0.02907 Eigenvalues --- 0.03110 0.03363 0.03939 0.04315 0.04410 Eigenvalues --- 0.04804 0.04916 0.04992 0.05219 0.05465 Eigenvalues --- 0.05657 0.05755 0.06176 0.06312 0.07231 Eigenvalues --- 0.07786 0.08017 0.08460 0.09204 0.11525 Eigenvalues --- 0.11749 0.12751 0.13477 0.14184 0.14412 Eigenvalues --- 0.14544 0.14946 0.15122 0.15360 0.15594 Eigenvalues --- 0.15694 0.15893 0.16005 0.16088 0.16635 Eigenvalues --- 0.17492 0.17890 0.19107 0.20163 0.20253 Eigenvalues --- 0.20641 0.21169 0.21691 0.22115 0.22503 Eigenvalues --- 0.22663 0.23085 0.23603 0.23698 0.24259 Eigenvalues --- 0.24888 0.25112 0.26787 0.27020 0.27385 Eigenvalues --- 0.28700 0.29175 0.29711 0.30340 0.30962 Eigenvalues --- 0.32079 0.32999 0.33259 0.34061 0.34189 Eigenvalues --- 0.34447 0.34562 0.34792 0.34883 0.35148 Eigenvalues --- 0.35405 0.35483 0.35523 0.35621 0.35741 Eigenvalues --- 0.35922 0.36105 0.36367 0.36550 0.37044 Eigenvalues --- 0.37636 0.38523 0.39192 0.40041 0.40905 Eigenvalues --- 0.40958 0.42019 0.42883 0.43432 0.44343 Eigenvalues --- 0.44856 0.45869 0.46662 0.47306 0.48088 Eigenvalues --- 0.48246 0.48651 0.48966 0.49523 0.50630 Eigenvalues --- 0.51820 0.52043 0.52696 0.55464 0.58964 Eigenvalues --- 0.62106 0.65956 1.28103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 166 165 164 163 162 RFO step: Lambda=-5.53918972D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.99064 0.00552 -0.01219 -0.00013 0.01616 Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 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0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.609245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992869 7.927249 6.676614 2 9 0 -2.008222 10.811960 2.835789 3 9 0 2.410653 9.471211 -0.001262 4 8 0 1.072973 8.393580 4.469782 5 7 0 1.117552 11.168658 5.085052 6 7 0 2.150446 10.905441 5.917308 7 7 0 2.702067 12.547909 4.464185 8 7 0 -0.511187 7.358213 6.486002 9 7 0 3.789606 4.282758 11.979353 10 6 0 3.071513 11.757067 5.506377 11 6 0 1.466668 12.143159 4.227427 12 6 0 -0.104999 10.395903 5.144849 13 6 0 -0.064654 9.168948 4.192745 14 6 0 -1.365126 8.318991 4.371651 15 6 0 -1.373247 7.103712 3.433124 16 6 0 -1.499127 7.858963 5.799886 17 6 0 -2.209186 7.235610 8.040153 18 6 0 -0.890799 7.007281 7.765121 19 6 0 2.997897 4.745116 11.268980 20 6 0 0.109869 6.429481 8.681375 21 6 0 -0.108300 6.399077 10.064159 22 6 0 0.832889 5.844403 10.916444 23 6 0 2.017665 5.316994 10.389949 24 6 0 2.251516 5.349741 9.010908 25 6 0 1.300891 5.903240 8.167520 26 6 0 0.061707 9.652645 2.750729 27 6 0 1.187195 9.326287 1.996232 28 6 0 1.312098 9.800869 0.700744 29 6 0 0.351371 10.601342 0.105452 30 6 0 -0.777130 10.933127 0.846803 31 6 0 -0.900392 10.457875 2.141107 32 1 0 4.041857 11.814066 5.978979 33 1 0 0.798861 12.522200 3.467294 34 1 0 0.906316 7.948046 5.319920 35 1 0 -2.219950 8.956321 4.135332 36 1 0 -2.757668 7.021930 8.945369 37 1 0 -1.011531 6.826265 10.485621 38 1 0 0.658310 5.826324 11.986006 39 1 0 3.170379 4.941368 8.606014 40 1 0 1.475830 5.924976 7.098387 41 1 0 1.960867 8.706610 2.429088 42 1 0 0.483682 10.955190 -0.909695 43 1 0 -1.560757 11.556279 0.432863 44 1 0 -0.945948 11.045300 4.899823 45 1 0 -0.211067 10.061039 6.177043 46 1 0 -0.493674 6.482370 3.614207 47 1 0 -2.269508 6.501836 3.599611 48 1 0 -1.364700 7.426079 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649585 4.244085 4.789667 0.000000 5 N 5.471322 3.867413 5.515798 2.842816 0.000000 6 N 5.991649 5.176777 6.095424 3.092851 1.352332 7 N 7.660133 5.277501 5.430581 4.462334 2.190547 8 N 2.553209 5.243428 7.422028 2.765265 4.374350 9 N 9.348974 12.643182 13.128469 8.981793 10.103805 10 C 7.267303 5.816268 5.999663 4.047435 2.083675 11 C 6.607562 3.972859 5.090405 3.777971 1.344267 12 C 4.096383 3.021112 5.802243 2.419221 1.447535 13 C 4.035574 2.884142 4.879366 1.404329 2.488506 14 C 2.848836 2.997889 5.891221 2.441213 3.846197 15 C 3.717743 3.809345 5.631870 2.953373 5.045467 16 C 1.733373 4.214884 7.179070 2.944603 4.279262 17 C 1.718069 6.317917 9.539664 4.986082 5.938744 18 C 2.539663 6.326336 8.791316 4.078907 5.341657 19 C 8.191769 11.531979 12.235162 7.952718 9.112550 20 C 3.986147 7.606794 9.483350 4.745816 6.033968 21 C 4.704415 8.679434 10.821083 6.055618 7.003080 22 C 6.078720 9.901794 11.612037 6.936526 7.901510 23 C 6.760750 10.171910 11.197733 6.738412 7.949472 24 C 6.292540 9.279726 9.911158 5.592473 7.110416 25 C 4.975519 7.967002 8.982817 4.463968 6.104085 26 C 5.264978 2.373995 3.622696 2.358611 2.976939 27 C 6.429324 3.622537 2.346878 2.646023 3.597219 28 C 7.599619 4.074954 1.344735 4.030297 4.596831 29 C 7.843142 3.614800 2.351431 4.943915 5.070039 30 C 6.923257 2.342292 3.608098 4.795639 4.648446 31 C 5.599406 1.354713 4.065252 3.684863 3.639248 32 H 8.067305 6.891104 6.626694 4.774062 3.125255 33 H 6.766870 3.347153 4.892574 4.257419 2.133256 34 H 4.128522 4.781992 5.735682 0.974172 3.236067 35 H 2.848597 2.275310 6.230490 3.357361 4.115255 36 H 2.454012 7.228622 10.618509 6.048646 6.864018 37 H 4.432427 8.683265 11.343801 6.556825 7.249519 38 H 6.777510 10.756088 12.651107 7.953388 8.739257 39 H 7.115034 9.725084 9.756120 5.781462 7.442474 40 H 4.914902 7.361452 7.990914 3.628480 5.628329 41 H 6.571786 4.511272 2.587185 2.247393 3.718468 42 H 8.877326 4.500972 2.596278 5.987310 6.031944 43 H 7.362420 2.555052 4.506448 5.765060 5.382049 44 H 4.131478 2.333048 6.145337 3.360445 2.075466 45 H 3.541334 3.867509 6.737416 2.709966 2.045604 46 H 4.208561 4.652434 5.517237 2.615171 5.169210 47 H 3.467419 4.385073 6.609644 3.938029 5.954657 48 H 4.613150 3.475263 4.914445 3.347497 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471077 6.430062 0.000000 9 N 9.126618 11.223778 7.624445 0.000000 10 C 1.320036 1.359443 5.757197 9.913645 0.000000 11 C 2.203451 1.321397 5.648785 11.281590 2.088135 12 C 2.437900 3.601951 3.345331 9.962376 3.474722 13 C 3.300939 4.375592 2.955871 9.968020 4.273117 14 C 4.630122 5.868081 2.474426 10.036910 5.726407 15 C 5.748107 6.878267 3.182449 10.375494 6.760768 16 C 4.755439 6.435864 1.302892 8.885141 6.014325 17 C 6.081162 8.070222 2.305129 7.760293 7.399282 18 C 5.278185 7.382643 1.379639 6.862140 6.585006 19 C 8.204156 10.357429 6.482194 1.159830 9.076369 20 C 5.642539 7.870156 2.463315 5.387535 6.872781 21 C 6.527298 8.778725 3.726322 4.831194 7.719627 22 C 7.234737 9.490125 4.871036 3.508658 8.321049 23 C 7.159112 9.373858 5.079613 2.595308 8.150730 24 C 6.359747 8.525803 4.247546 3.509393 7.349011 25 C 5.550425 7.734960 2.868463 4.832156 6.669638 26 C 3.994941 4.276680 4.420960 11.309306 4.591418 27 C 4.335484 4.331799 5.188048 11.483571 4.666954 28 C 5.397727 4.862277 6.539124 12.798227 5.478719 29 C 6.091537 5.321039 7.209251 13.882920 6.156692 30 C 5.855040 5.272361 6.682162 13.748314 6.099390 31 C 4.875206 4.768926 5.351401 12.526741 5.365536 32 H 2.099247 2.151317 6.390767 9.632689 1.080819 33 H 3.231603 2.148638 6.123363 12.218351 3.147734 34 H 3.263575 5.011562 1.927943 8.129928 4.385372 35 H 5.106356 6.101959 3.316544 10.930948 6.141947 36 H 6.952726 8.968064 3.347873 7.718479 8.259996 37 H 6.892551 9.098666 4.065744 5.634854 8.110298 38 H 8.053136 10.292446 5.827903 3.491082 9.109493 39 H 6.621146 8.673727 4.887692 3.492366 7.488076 40 H 5.162857 7.232284 2.525356 5.645730 6.252519 41 H 4.127770 4.409828 4.938398 10.682804 4.473090 42 H 7.027699 6.027983 8.283980 14.885497 6.964614 43 H 6.654003 5.950341 7.440822 14.657828 6.873048 44 H 3.262283 3.969337 4.037274 10.875531 4.124865 45 H 2.521354 4.195803 2.736931 9.113765 3.755215 46 H 5.644396 6.908400 3.002435 9.651966 6.641784 47 H 6.655783 7.875217 3.486592 10.576258 7.731734 48 H 6.075146 6.861189 4.184989 11.331900 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345456 1.553560 0.000000 14 C 4.760684 2.549376 1.563861 0.000000 15 C 5.838840 3.921349 2.560203 1.535514 0.000000 16 C 5.442692 2.967951 2.521245 1.506466 2.487532 17 C 7.220306 4.774709 4.810339 3.917150 4.684112 18 C 6.667095 4.355005 4.256429 3.668952 4.359846 19 C 10.327593 8.891814 8.889466 8.909642 9.277420 20 C 7.370527 5.318430 5.261458 4.931489 5.495304 21 C 8.339211 6.338316 6.492118 6.137617 6.787285 22 C 9.209720 7.409933 7.554225 7.334111 7.902720 23 C 9.212860 7.603426 7.588078 7.528291 7.942799 24 C 8.345550 6.779626 6.570059 6.589329 6.879462 25 C 7.381626 5.594380 5.322443 5.229926 5.568362 26 C 3.218262 2.512376 1.526218 2.538084 3.003634 27 C 3.604317 3.567580 2.533091 3.629270 3.682439 28 C 4.236474 4.702371 3.806421 4.779021 4.685257 29 C 4.540018 5.064188 4.350953 5.133803 5.126512 30 C 4.234079 4.383328 3.849062 4.427640 4.659273 31 C 3.577134 3.107887 2.563008 3.125080 3.625370 32 H 3.131747 4.461320 5.201030 6.635851 7.615259 33 H 1.080481 2.855222 3.537829 4.813280 5.837742 34 H 4.371099 2.654320 1.924554 2.489229 3.077224 35 H 4.873968 2.750371 2.166519 1.092136 2.154568 36 H 8.144383 5.732740 5.869365 4.953831 5.684027 37 H 8.577635 6.487524 6.781226 6.303483 7.067216 38 H 10.037499 8.262271 8.510624 8.263540 8.883172 39 H 8.598863 7.242908 6.914826 7.064629 7.216583 40 H 6.848963 5.128794 4.619437 4.608409 4.789657 41 H 3.910003 3.807475 2.725248 3.871179 3.833234 42 H 5.363539 6.108752 5.433804 6.185487 6.094435 43 H 4.889626 5.066410 4.698339 5.102191 5.372344 44 H 2.734616 1.090389 2.190282 2.808458 4.227281 45 H 3.309233 1.090326 2.180528 2.761526 4.198278 46 H 6.021919 4.220151 2.781451 2.169407 1.092019 47 H 6.795416 4.715572 3.510936 2.171636 1.092362 48 H 5.800460 4.242459 2.824762 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735002 6.613744 5.702313 0.000000 20 C 3.596563 2.537524 1.474690 4.227705 0.000000 21 C 4.716958 3.034817 2.503556 3.719629 1.400219 22 C 5.972932 4.411659 3.775477 2.453563 2.420869 23 C 6.316494 5.202778 4.266843 1.435478 2.792227 24 C 5.538427 4.939305 3.764780 2.453884 2.420967 25 C 4.155796 3.756604 2.486833 3.720233 1.399825 26 C 3.866634 6.243158 5.748856 10.259905 6.750087 27 C 4.882330 7.241223 6.555602 10.499982 7.365002 28 C 6.138015 8.535040 7.909634 11.835970 8.746547 29 C 6.585709 8.991334 8.551654 12.881143 9.539874 30 C 5.874078 8.213811 7.955395 12.695042 9.080204 31 C 4.527637 6.847969 6.598199 11.452090 7.747496 32 H 6.810097 8.017870 7.115235 8.890670 7.194250 33 H 5.698027 7.609693 7.193094 11.233214 8.048763 34 H 2.454477 4.196854 3.177053 7.072820 3.773559 35 H 2.120029 4.267152 4.329061 9.790256 5.699078 36 H 3.489787 1.079772 2.208710 6.611322 2.939976 37 H 4.822896 2.753590 2.729188 4.584795 2.161083 38 H 6.859609 5.077241 4.648684 2.675221 3.403699 39 H 6.179887 5.875668 4.633386 2.675753 3.403950 40 H 3.778462 4.022937 2.686419 4.593757 2.150866 41 H 4.904318 7.144034 6.284342 9.742308 6.906707 42 H 7.650924 10.059154 9.629518 13.899871 10.611805 43 H 6.517583 8.772656 8.654723 13.586564 9.854593 44 H 3.356913 5.096193 4.951622 9.788381 6.059758 45 H 2.578853 3.930230 3.508484 8.030212 4.422996 46 H 2.771847 4.806178 4.202777 8.590965 5.103260 47 H 2.697497 4.501163 4.416762 9.468413 5.611684 48 H 3.440343 5.716548 5.412661 10.250091 6.538717 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414314 2.789099 2.407621 1.386129 0.000000 26 C 8.006302 9.043027 8.998962 7.905700 6.703375 27 C 8.679764 9.582235 9.339089 8.133349 7.057972 28 C 10.062965 10.965573 10.699703 9.473852 8.422849 29 C 10.818788 11.821078 11.682112 10.511756 9.379269 30 C 10.293911 11.396708 11.420308 10.344056 9.121997 31 C 8.937338 10.064539 10.148256 9.122595 7.868164 32 H 7.952019 8.385279 8.109620 7.361074 6.873170 33 H 9.046226 10.004198 10.065963 9.180743 8.133559 34 H 5.092794 5.979280 5.819168 4.710005 3.527853 35 H 6.793347 8.061473 8.385840 7.534764 6.162481 36 H 2.942582 4.261902 5.272326 5.281329 4.281170 37 H 1.084411 2.133436 3.385717 3.873291 3.401891 38 H 2.146912 1.083867 2.157467 3.408320 3.872940 39 H 3.873091 3.408433 2.156912 1.083982 2.147664 40 H 3.395591 3.872651 3.390812 2.142503 1.083569 41 H 8.240174 9.027723 8.652631 7.394146 6.420596 42 H 11.896810 12.887966 12.721018 11.531030 10.420454 43 H 11.021263 12.176229 12.283213 11.253329 9.998540 44 H 6.997100 8.149437 8.469826 7.717784 6.493605 45 H 5.341366 6.428980 6.724714 6.024237 4.851320 46 H 6.461992 7.449124 7.319536 6.159814 4.928338 47 H 6.817020 7.974530 8.117412 7.144866 5.828538 48 H 7.844306 8.946468 8.938415 7.825010 6.542899 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561918 5.495490 6.274099 7.041925 7.094922 33 H 3.048148 3.539588 3.914442 3.897682 3.446139 34 H 3.196837 3.609064 4.993436 5.876957 5.635022 35 H 2.758251 4.039958 4.998501 5.055464 4.099257 36 H 7.296787 8.316400 9.605173 10.031074 9.209059 37 H 8.304747 9.118894 10.487676 11.129089 10.479889 38 H 10.014340 10.598351 11.982553 12.807910 12.337818 39 H 8.132917 8.176170 9.463681 10.594417 10.568319 40 H 5.898932 6.138747 7.481925 8.487282 8.321040 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908118 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751992 3.992010 4.927438 4.986595 4.058085 45 H 3.461332 4.469248 5.690130 6.121477 5.430693 46 H 3.332370 3.678454 4.770903 5.476440 5.248629 47 H 4.010332 4.743115 5.667005 5.990334 5.426000 48 H 2.668838 3.205877 3.956879 4.271326 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402683 0.000000 33 H 2.984572 4.162576 0.000000 34 H 4.434895 5.021164 4.936259 0.000000 35 H 2.823620 7.125726 4.719638 3.491906 0.000000 36 H 7.845584 8.831624 8.538805 5.237017 5.212242 37 H 9.101201 8.409799 9.218357 5.623255 6.806144 38 H 10.991035 9.131584 10.836188 6.999994 8.928289 39 H 9.423272 7.409100 9.460421 4.996450 8.072329 40 H 7.125183 6.520656 7.560852 2.753199 5.623837 41 H 3.366997 5.156407 4.121511 3.169291 4.522483 42 H 3.386794 7.800776 4.659709 6.930342 6.062788 43 H 2.135572 7.887658 3.963404 6.556609 4.571935 44 H 2.820933 5.160793 2.697728 3.633228 2.563466 45 H 4.113567 4.604313 3.797369 2.539280 3.069950 46 H 4.259118 7.388516 6.178331 2.649082 3.061378 47 H 4.433053 8.585715 6.758489 3.890609 2.512757 48 H 3.077188 7.833863 5.640302 3.743945 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726928 2.457520 0.000000 39 H 6.291712 4.957230 4.303253 0.000000 40 H 4.747331 4.297981 4.956500 2.472230 0.000000 41 H 8.219771 8.790823 10.066150 7.334465 5.456657 42 H 11.095007 12.212163 13.879296 11.572948 9.508774 43 H 9.718831 11.123517 13.085555 11.530009 9.239137 44 H 5.986341 7.000407 8.945688 8.242450 6.075887 45 H 4.835803 5.446866 7.241041 6.598872 4.560867 46 H 5.817051 6.899477 8.476113 6.381075 4.040934 47 H 5.393137 7.007488 8.908426 7.555892 5.157689 48 H 6.714362 8.125954 9.937004 8.086121 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474771 5.983516 4.537932 0.000000 45 H 4.538606 7.176632 6.087119 1.772036 0.000000 46 H 3.518028 6.436383 6.083105 4.762110 4.410767 47 H 4.911947 6.909867 6.006498 4.907690 4.852654 48 H 3.563807 5.172626 4.574446 4.424439 4.755954 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729769 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4901980055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4477423637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000029 0.000007 -0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3115 743. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3661 3511. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 0.000001961 0.000000982 2 9 0.000000424 0.000001661 0.000001461 3 9 -0.000001715 -0.000000675 -0.000000561 4 8 -0.000000202 -0.000000143 -0.000000717 5 7 0.000002010 -0.000000225 0.000000665 6 7 0.000001732 -0.000002219 -0.000000144 7 7 0.000001967 -0.000001622 -0.000000676 8 7 0.000000042 0.000000262 -0.000000378 9 7 -0.000000207 -0.000002885 -0.000002207 10 6 0.000000973 -0.000000683 -0.000001007 11 6 0.000002574 0.000000047 0.000000173 12 6 0.000001094 0.000000505 0.000000671 13 6 -0.000000405 -0.000000488 0.000000562 14 6 -0.000000206 0.000001177 0.000000891 15 6 -0.000001957 0.000001312 0.000000410 16 6 -0.000000755 0.000000927 0.000000874 17 6 -0.000000105 0.000001195 0.000000824 18 6 -0.000000315 0.000000591 0.000000473 19 6 0.000000357 -0.000003056 -0.000001040 20 6 -0.000000052 -0.000000284 -0.000000295 21 6 0.000000519 -0.000000246 0.000000490 22 6 0.000000213 -0.000001159 -0.000000698 23 6 -0.000000603 -0.000001421 -0.000001366 24 6 -0.000000331 -0.000001848 -0.000001260 25 6 -0.000000152 -0.000001215 -0.000001057 26 6 -0.000000282 0.000000868 -0.000000177 27 6 -0.000000907 -0.000000110 -0.000000109 28 6 -0.000000573 0.000000250 -0.000000318 29 6 -0.000000771 0.000000987 0.000000238 30 6 -0.000000488 0.000001364 0.000001148 31 6 -0.000000063 0.000001475 0.000000450 32 1 0.000002119 -0.000002523 -0.000001007 33 1 0.000001891 -0.000000034 0.000000511 34 1 -0.000000785 -0.000000451 0.000000028 35 1 -0.000000171 0.000001885 0.000000882 36 1 0.000000376 0.000001306 0.000001097 37 1 0.000000847 -0.000000134 0.000000133 38 1 0.000000788 -0.000001361 -0.000000558 39 1 -0.000000987 -0.000001969 -0.000001536 40 1 -0.000000899 -0.000000802 -0.000000942 41 1 -0.000001084 -0.000000441 -0.000000661 42 1 -0.000000938 0.000000854 0.000000188 43 1 -0.000000027 0.000001807 0.000001160 44 1 0.000001092 0.000000964 0.000000758 45 1 0.000001179 0.000000250 0.000000423 46 1 -0.000001887 0.000000870 0.000000117 47 1 -0.000001852 0.000001941 0.000000652 48 1 -0.000001827 0.000001532 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003056 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000907 RMS 0.000000228 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 DE= 7.96D-11 DEPred=-1.61D-11 R=-4.95D+00 Trust test=-4.95D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00198 0.00298 0.00369 0.00407 0.00596 Eigenvalues --- 0.00863 0.00943 0.01033 0.01461 0.01661 Eigenvalues --- 0.01706 0.01792 0.01839 0.01889 0.01946 Eigenvalues --- 0.01972 0.02108 0.02115 0.02147 0.02186 Eigenvalues --- 0.02194 0.02221 0.02234 0.02298 0.02404 Eigenvalues --- 0.02421 0.02567 0.02594 0.02829 0.02950 Eigenvalues --- 0.02985 0.03524 0.03847 0.04217 0.04693 Eigenvalues --- 0.04988 0.05012 0.05228 0.05314 0.05502 Eigenvalues --- 0.05614 0.05762 0.06484 0.06950 0.07488 Eigenvalues --- 0.08042 0.08067 0.08476 0.08840 0.11300 Eigenvalues --- 0.12226 0.13081 0.13826 0.14125 0.14220 Eigenvalues --- 0.14535 0.14919 0.15066 0.15424 0.15512 Eigenvalues --- 0.15686 0.15782 0.15939 0.16150 0.16853 Eigenvalues --- 0.17767 0.18613 0.19334 0.19941 0.20257 Eigenvalues --- 0.20881 0.21519 0.21767 0.22058 0.22290 Eigenvalues --- 0.22670 0.22871 0.23557 0.23855 0.24022 Eigenvalues --- 0.24860 0.25428 0.26764 0.27178 0.27612 Eigenvalues --- 0.29014 0.29280 0.30064 0.30452 0.30610 Eigenvalues --- 0.31565 0.32937 0.33333 0.33428 0.34223 Eigenvalues --- 0.34403 0.34743 0.34911 0.35026 0.35335 Eigenvalues --- 0.35410 0.35508 0.35542 0.35592 0.35724 Eigenvalues --- 0.35818 0.36126 0.36333 0.36403 0.36939 Eigenvalues --- 0.37385 0.38308 0.39408 0.39859 0.40600 Eigenvalues --- 0.41407 0.42098 0.42970 0.43403 0.44378 Eigenvalues --- 0.45036 0.45585 0.46543 0.47177 0.48009 Eigenvalues --- 0.48417 0.48709 0.49362 0.50938 0.51363 Eigenvalues --- 0.51567 0.52035 0.52532 0.54192 0.59420 Eigenvalues --- 0.62198 0.67473 1.28011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 167 166 165 164 163 RFO step: Lambda=-3.74461504D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15898 0.80933 0.00590 0.02528 0.00052 Iteration 1 RMS(Cart)= 0.00003939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.576022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992880 7.927232 6.676609 2 9 0 -2.008211 10.811984 2.835806 3 9 0 2.410621 9.471179 -0.001289 4 8 0 1.072966 8.393567 4.469773 5 7 0 1.117577 11.168635 5.085060 6 7 0 2.150464 10.905408 5.917321 7 7 0 2.702099 12.547885 4.464211 8 7 0 -0.511191 7.358220 6.485997 9 7 0 3.789611 4.282807 11.979372 10 6 0 3.071534 11.757037 5.506402 11 6 0 1.466702 12.143138 4.227442 12 6 0 -0.104984 10.395898 5.144853 13 6 0 -0.064653 9.168947 4.192744 14 6 0 -1.365134 8.319002 4.371647 15 6 0 -1.373270 7.103729 3.433113 16 6 0 -1.499134 7.858966 5.799883 17 6 0 -2.209191 7.235592 8.040143 18 6 0 -0.890800 7.007277 7.765113 19 6 0 2.997903 4.745155 11.268992 20 6 0 0.109872 6.429487 8.681368 21 6 0 -0.108328 6.399028 10.064146 22 6 0 0.832864 5.844368 10.916436 23 6 0 2.017674 5.317025 10.389952 24 6 0 2.251552 5.349819 9.010917 25 6 0 1.300924 5.903306 8.167524 26 6 0 0.061704 9.652645 2.750727 27 6 0 1.187181 9.326272 1.996220 28 6 0 1.312076 9.800848 0.700728 29 6 0 0.351351 10.601328 0.105443 30 6 0 -0.777138 10.933128 0.846805 31 6 0 -0.900392 10.457886 2.141113 32 1 0 4.041877 11.814028 5.979009 33 1 0 0.798903 12.522186 3.467307 34 1 0 0.906307 7.948042 5.319916 35 1 0 -2.219951 8.956344 4.135338 36 1 0 -2.757671 7.021907 8.945359 37 1 0 -1.011588 6.826161 10.485602 38 1 0 0.658258 5.826243 11.985993 39 1 0 3.170441 4.941495 8.606031 40 1 0 1.475886 5.925080 7.098397 41 1 0 1.960851 8.706590 2.429073 42 1 0 0.483654 10.955167 -0.909708 43 1 0 -1.560765 11.556286 0.432870 44 1 0 -0.945925 11.045305 4.899829 45 1 0 -0.211057 10.061033 6.177048 46 1 0 -0.493700 6.482382 3.614195 47 1 0 -2.269534 6.501859 3.599599 48 1 0 -1.364720 7.426101 2.389525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903380 0.000000 3 F 8.727881 5.419681 0.000000 4 O 4.649591 4.244083 4.789673 0.000000 5 N 5.471341 3.867414 5.515820 2.842810 0.000000 6 N 5.991664 5.176779 6.095461 3.092853 1.352333 7 N 7.660152 5.277506 5.430633 4.462338 2.190547 8 N 2.553211 5.243419 7.422025 2.765258 4.374331 9 N 9.348974 12.643167 13.128482 8.981791 10.103758 10 C 7.267318 5.816271 5.999718 4.047444 2.083673 11 C 6.607583 3.972863 5.090433 3.777967 1.344267 12 C 4.096404 3.021109 5.802254 2.419220 1.447533 13 C 4.035585 2.884140 4.879369 1.404328 2.488504 14 C 2.848839 2.997885 5.891215 2.441213 3.846196 15 C 3.717736 3.809341 5.631853 2.953374 5.045464 16 C 1.733374 4.214881 7.179067 2.944603 4.279259 17 C 1.718069 6.317919 9.539661 4.986081 5.938748 18 C 2.539665 6.326331 8.791313 4.078902 5.341644 19 C 8.191769 11.531965 12.235172 7.952715 9.112504 20 C 3.986147 7.606783 9.483347 4.745808 6.033940 21 C 4.704409 8.679438 10.821100 6.055630 7.003092 22 C 6.078715 9.901793 11.612054 6.936536 7.901508 23 C 6.760751 10.171895 11.197736 6.738405 7.949428 24 C 6.292545 9.279699 9.911143 5.592446 7.110335 25 C 4.975526 7.966976 8.982798 4.463936 6.104006 26 C 5.264986 2.373995 3.622697 2.358612 2.976946 27 C 6.429328 3.622537 2.346880 2.646025 3.597232 28 C 7.599620 4.074955 1.344735 4.030300 4.596851 29 C 7.843143 3.614802 2.351429 4.943917 5.070062 30 C 6.923260 2.342294 3.608098 4.795639 4.648464 31 C 5.599414 1.354713 4.065253 3.684862 3.639257 32 H 8.067319 6.891109 6.626756 4.774074 3.125253 33 H 6.766892 3.347158 4.892590 4.257410 2.133255 34 H 4.128523 4.781985 5.735689 0.974172 3.236049 35 H 2.848604 2.275306 6.230485 3.357361 4.115252 36 H 2.454010 7.228625 10.618507 6.048645 6.864023 37 H 4.432415 8.683284 11.343832 6.556853 7.249571 38 H 6.777501 10.756095 12.651137 7.953407 8.739279 39 H 7.115041 9.725048 9.756091 5.781421 7.442362 40 H 4.914915 7.361416 7.990875 3.628421 5.628213 41 H 6.571788 4.511271 2.587190 2.247394 3.718473 42 H 8.877324 4.500975 2.596275 5.987312 6.031971 43 H 7.362422 2.555053 4.506448 5.765060 5.382069 44 H 4.131507 2.333040 6.145342 3.360444 2.075467 45 H 3.541357 3.867503 6.737430 2.709971 2.045602 46 H 4.208548 4.652428 5.517219 2.615164 5.169200 47 H 3.467406 4.385071 6.609622 3.938029 5.954655 48 H 4.613146 3.475263 4.914422 3.347498 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471056 6.430045 0.000000 9 N 9.126560 11.223717 7.624450 0.000000 10 C 1.320036 1.359443 5.757179 9.913581 0.000000 11 C 2.203452 1.321395 5.648767 11.281539 2.088133 12 C 2.437899 3.601949 3.345318 9.962348 3.474721 13 C 3.300941 4.375596 2.955865 9.968014 4.273123 14 C 4.630123 5.868084 2.474428 10.036919 5.726411 15 C 5.748109 6.878273 3.182459 10.375524 6.760776 16 C 4.755435 6.435864 1.302893 8.885146 6.014324 17 C 6.081160 8.070224 2.305128 7.760289 7.399281 18 C 5.278167 7.382629 1.379638 6.862140 6.584989 19 C 8.204099 10.357371 6.482198 1.159830 9.076307 20 C 5.642503 7.870124 2.463315 5.387536 6.872746 21 C 6.527309 8.778737 3.726326 4.831191 7.719638 22 C 7.234732 9.490121 4.871040 3.508654 8.321044 23 C 7.159056 9.373803 5.079617 2.595308 8.150671 24 C 6.359647 8.525707 4.247546 3.509397 7.348907 25 C 5.550329 7.734873 2.868461 4.832159 6.669543 26 C 3.994954 4.276696 4.420954 11.309303 4.591436 27 C 4.335506 4.331829 5.188043 11.483575 4.666988 28 C 5.397758 4.862323 6.539118 12.798233 5.478766 29 C 6.091569 5.321087 7.209244 13.882922 6.156738 30 C 5.855063 5.272396 6.682154 13.748310 6.099422 31 C 4.875218 4.768944 5.351394 12.526734 5.365553 32 H 2.099247 2.151317 6.390750 9.632615 1.080820 33 H 3.231603 2.148636 6.123346 12.218303 3.147731 34 H 3.263562 5.011553 1.927934 8.129929 4.385366 35 H 5.106354 6.101959 3.316543 10.930950 6.141947 36 H 6.952725 8.968067 3.347872 7.718472 8.259995 37 H 6.892606 9.098722 4.065751 5.634848 8.110355 38 H 8.053159 10.292471 5.827909 3.491076 9.109518 39 H 6.621010 8.673591 4.887690 3.492373 7.487930 40 H 5.162719 7.232156 2.525352 5.645733 6.252381 41 H 4.127787 4.409851 4.938392 10.682810 4.473120 42 H 7.027735 6.028040 8.283972 14.885500 6.964667 43 H 6.654027 5.950378 7.440814 14.657821 6.873080 44 H 3.262283 3.969331 4.037266 10.875505 4.124860 45 H 2.521351 4.195798 2.736920 9.113737 3.755209 46 H 5.644391 6.908400 3.002440 9.651998 6.641787 47 H 6.655784 7.875222 3.486605 10.576295 7.731740 48 H 6.075150 6.861197 4.184997 11.331928 6.939185 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345454 1.553559 0.000000 14 C 4.760684 2.549377 1.563862 0.000000 15 C 5.838839 3.921349 2.560203 1.535513 0.000000 16 C 5.442691 2.967952 2.521246 1.506468 2.487534 17 C 7.220311 4.774717 4.810341 3.917151 4.684110 18 C 6.667083 4.354999 4.256425 3.668954 4.359852 19 C 10.327544 8.891787 8.889459 8.909649 9.277448 20 C 7.370499 5.318413 5.261449 4.931491 5.495316 21 C 8.339223 6.338330 6.492128 6.137622 6.787289 22 C 9.209718 7.409936 7.554231 7.334117 7.902731 23 C 9.212813 7.603400 7.588069 7.528297 7.942823 24 C 8.345466 6.779573 6.570033 6.589331 6.879494 25 C 7.381547 5.594327 5.322414 5.229927 5.568391 26 C 3.218270 2.512379 1.526219 2.538081 3.003627 27 C 3.604332 3.567587 2.533092 3.629265 3.682427 28 C 4.236501 4.702381 3.806423 4.779013 4.685238 29 C 4.540051 5.064198 4.350955 5.133794 5.126490 30 C 4.234105 4.383335 3.849062 4.427630 4.659255 31 C 3.577146 3.107889 2.563008 3.125075 3.625361 32 H 3.131745 4.461319 5.201038 6.635857 7.615269 33 H 1.080480 2.855218 3.537824 4.813278 5.837737 34 H 4.371084 2.654308 1.924549 2.489230 3.077233 35 H 4.873967 2.750368 2.166519 1.092136 2.154570 36 H 8.144390 5.732749 5.869368 4.953832 5.684024 37 H 8.577688 6.487569 6.781253 6.303492 7.067211 38 H 10.037523 8.262292 8.510640 8.263548 8.883177 39 H 8.598746 7.242835 6.914788 7.064630 7.216623 40 H 6.848848 5.128713 4.619389 4.608408 4.789699 41 H 3.910009 3.807479 2.725248 3.871175 3.833225 42 H 5.363578 6.108764 5.433805 6.185475 6.094410 43 H 4.889655 5.066418 4.698339 5.102181 5.372325 44 H 2.734613 1.090390 2.190280 2.808459 4.227280 45 H 3.309229 1.090326 2.180531 2.761528 4.198281 46 H 6.021910 4.220145 2.781444 2.169402 1.092020 47 H 6.795415 4.715572 3.510937 2.171636 1.092362 48 H 5.800460 4.242460 2.824763 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735006 6.613741 5.702314 0.000000 20 C 3.596563 2.537524 1.474690 4.227706 0.000000 21 C 4.716959 3.034807 2.503555 3.719626 1.400219 22 C 5.972934 4.411651 3.775476 2.453560 2.420870 23 C 6.316497 5.202777 4.266844 1.435477 2.792229 24 C 5.538429 4.939308 3.764781 2.453887 2.420966 25 C 4.155798 3.756610 2.486834 3.720236 1.399824 26 C 3.866633 6.243159 5.748852 10.259901 6.750080 27 C 4.882328 7.241222 6.555598 10.499983 7.364996 28 C 6.138011 8.535038 7.909629 11.835973 8.746542 29 C 6.585704 8.991331 8.551648 12.881143 9.539867 30 C 5.874073 8.213809 7.955389 12.695036 9.080196 31 C 4.527634 6.847970 6.598194 11.452082 7.747488 32 H 6.810096 8.017867 7.115218 8.890600 7.194212 33 H 5.698026 7.609699 7.193083 11.233169 8.048737 34 H 2.454474 4.196849 3.177045 7.072819 3.773550 35 H 2.120030 4.267155 4.329061 9.790258 5.699077 36 H 3.489786 1.079772 2.208711 6.611316 2.939976 37 H 4.822899 2.753571 2.729186 4.584791 2.161084 38 H 6.859611 5.077229 4.648683 2.675216 3.403700 39 H 6.179889 5.875674 4.633387 2.675758 3.403950 40 H 3.778465 4.022949 2.686423 4.593759 2.150865 41 H 4.904316 7.144031 6.284337 9.742310 6.906701 42 H 7.650916 10.059150 9.629511 13.899872 10.611797 43 H 6.517577 8.772654 8.654717 13.586556 9.854584 44 H 3.356917 5.096207 4.951622 9.788356 6.059747 45 H 2.578855 3.930239 3.508479 8.030186 4.422980 46 H 2.771843 4.806169 4.202776 8.590994 5.103268 47 H 2.697500 4.501160 4.416770 9.468447 5.611701 48 H 3.440346 5.716547 5.412666 10.250116 6.538727 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789116 2.426573 1.399112 0.000000 25 C 2.414313 2.789099 2.407622 1.386129 0.000000 26 C 8.006313 9.043035 8.998955 7.905677 6.703350 27 C 8.679777 9.582247 9.339086 8.133328 7.057948 28 C 10.062978 10.965586 10.699701 9.473833 8.422826 29 C 10.818799 11.821087 11.682107 10.511735 9.379246 30 C 10.293919 11.396713 11.420300 10.344034 9.121973 31 C 8.937346 10.064543 10.148247 9.122571 7.868140 32 H 7.952029 8.385272 8.109554 7.360959 6.873068 33 H 9.046238 10.004195 10.065921 9.180666 8.133488 34 H 5.092803 5.979287 5.819163 4.709982 3.527823 35 H 6.793349 8.061475 8.385840 7.534762 6.162478 36 H 2.942564 4.261888 5.272324 5.281335 4.281179 37 H 1.084411 2.133434 3.385716 3.873289 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872939 39 H 3.873090 3.408433 2.156912 1.083982 2.147664 40 H 3.395590 3.872650 3.390812 2.142502 1.083568 41 H 8.240187 9.027735 8.652628 7.394125 6.420570 42 H 11.896820 12.887975 12.721014 11.531010 10.420431 43 H 11.021269 12.176232 12.283204 11.253305 9.998516 44 H 6.997116 8.149442 8.469804 7.717737 6.493560 45 H 5.341383 6.428985 6.724688 6.024184 4.851266 46 H 6.461992 7.449132 7.319559 6.159847 4.928368 47 H 6.817020 7.974539 8.117443 7.144913 5.828582 48 H 7.844311 8.946478 8.938435 7.825037 6.542922 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384963 0.000000 30 C 2.442992 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720555 2.394032 1.384298 32 H 5.561939 5.495528 6.274150 7.041975 7.094957 33 H 3.048149 3.539593 3.914458 3.897709 3.446163 34 H 3.196836 3.609067 4.993440 5.876958 5.635020 35 H 2.758249 4.039954 4.998495 5.055455 4.099248 36 H 7.296789 8.316399 9.605170 10.031072 9.209058 37 H 8.304774 9.118923 10.487704 11.129115 10.479912 38 H 10.014358 10.598373 11.982578 12.807931 12.337834 39 H 8.132882 8.176135 9.463649 10.594384 10.568285 40 H 5.898889 6.138702 7.481883 8.487242 8.321002 41 H 2.145982 1.081634 2.146040 3.402908 3.867510 42 H 3.908118 3.404801 2.147612 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162254 1.083392 44 H 2.751991 3.992012 4.927442 4.986600 4.058087 45 H 3.461337 4.469257 5.690141 6.121487 5.430698 46 H 3.332359 3.678439 4.770884 5.476419 5.248612 47 H 4.010325 4.743102 5.666984 5.990310 5.425981 48 H 2.668830 3.205861 3.956855 4.271300 3.876143 31 32 33 34 35 31 C 0.000000 32 H 6.402702 0.000000 33 H 2.984582 4.162573 0.000000 34 H 4.434892 5.021161 4.936242 0.000000 35 H 2.823614 7.125726 4.719637 3.491903 0.000000 36 H 7.845585 8.831620 8.538814 5.237012 5.212245 37 H 9.101225 8.409858 9.218408 5.623277 6.806150 38 H 10.991049 9.131610 10.836209 7.000010 8.928292 39 H 9.423238 7.408938 9.460314 4.996416 8.072325 40 H 7.125145 6.520510 7.560749 2.753142 5.623833 41 H 3.366997 5.156442 4.121508 3.169295 4.522480 42 H 3.386795 7.800835 4.659742 6.930343 6.062777 43 H 2.135573 7.887692 3.963433 6.556607 4.571925 44 H 2.820930 5.160788 2.697724 3.633218 2.563464 45 H 4.113568 4.604309 3.797365 2.539273 3.069947 46 H 4.259108 7.388522 6.178319 2.649087 3.061376 47 H 4.433044 8.585723 6.758486 3.890617 2.512762 48 H 3.077179 7.833875 5.640298 3.743952 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336551 0.000000 38 H 4.726906 2.457518 0.000000 39 H 6.291722 4.957229 4.303253 0.000000 40 H 4.747348 4.297981 4.956499 2.472229 0.000000 41 H 8.219768 8.790851 10.066174 7.334429 5.456608 42 H 11.095002 12.212188 13.879317 11.572915 9.508735 43 H 9.718830 11.123538 13.085569 11.529975 9.239101 44 H 5.986358 7.000454 8.945711 8.242384 6.075819 45 H 4.835813 5.446916 7.241064 6.598800 4.560787 46 H 5.817041 6.899466 8.476115 6.381119 4.040980 47 H 5.393132 7.007470 8.908424 7.555953 5.157754 48 H 6.714361 8.125952 9.937010 8.086154 5.700489 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518633 0.000000 44 H 4.474770 5.983522 4.537935 0.000000 45 H 4.538614 7.176643 6.087123 1.772036 0.000000 46 H 3.518015 6.436359 6.083088 4.762104 4.410765 47 H 4.911937 6.909837 6.006476 4.907692 4.852658 48 H 3.563796 5.172595 4.574425 4.424438 4.755958 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729772 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4904142206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4479585939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000022 -0.000015 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3043 2473. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000001262 0.000001999 0.000000699 2 9 0.000000542 0.000001869 0.000001082 3 9 -0.000001602 -0.000000899 -0.000000389 4 8 -0.000000103 -0.000000364 -0.000000313 5 7 0.000002103 0.000000044 0.000000073 6 7 0.000001334 -0.000000234 -0.000000635 7 7 0.000003495 -0.000001505 -0.000000225 8 7 -0.000000549 0.000000661 -0.000000605 9 7 -0.000000546 -0.000002883 -0.000002300 10 6 0.000002576 -0.000001968 -0.000000509 11 6 0.000000997 -0.000000364 0.000000967 12 6 0.000000700 0.000000205 0.000000226 13 6 -0.000001433 -0.000000410 -0.000000024 14 6 -0.000000161 0.000001836 0.000002069 15 6 -0.000001097 0.000000920 0.000001120 16 6 -0.000000573 0.000000520 -0.000000058 17 6 -0.000000132 0.000001082 0.000000933 18 6 -0.000000724 0.000000808 0.000000824 19 6 0.000001489 -0.000003070 -0.000001195 20 6 -0.000000774 -0.000000758 0.000000019 21 6 0.000000407 0.000000263 0.000000668 22 6 0.000000036 -0.000001322 -0.000000760 23 6 -0.000001592 -0.000001644 -0.000001758 24 6 0.000000480 -0.000002164 -0.000000995 25 6 0.000000188 -0.000001005 -0.000000725 26 6 0.000000438 0.000001003 0.000000339 27 6 -0.000001111 0.000000251 -0.000000123 28 6 -0.000000325 -0.000000012 0.000000270 29 6 -0.000001524 0.000001085 0.000000791 30 6 -0.000000741 0.000001622 0.000001079 31 6 -0.000000142 0.000001122 -0.000000001 32 1 0.000001810 -0.000002337 -0.000001085 33 1 0.000001340 0.000000159 -0.000000055 34 1 -0.000000286 -0.000000715 -0.000000233 35 1 -0.000000257 0.000001641 0.000000812 36 1 0.000000336 0.000001223 0.000001027 37 1 0.000001187 0.000000031 0.000000084 38 1 0.000000880 -0.000001006 -0.000000476 39 1 -0.000001329 -0.000002012 -0.000001432 40 1 -0.000000902 -0.000000994 -0.000001262 41 1 -0.000001106 -0.000000468 -0.000000957 42 1 -0.000000949 0.000001045 0.000000004 43 1 0.000000244 0.000001698 0.000001246 44 1 0.000001376 0.000000992 0.000000926 45 1 0.000001032 -0.000000121 0.000000114 46 1 -0.000002338 0.000000700 -0.000000322 47 1 -0.000002022 0.000001832 0.000000648 48 1 -0.000001932 0.000001644 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003495 RMS 0.000001164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001290 RMS 0.000000307 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 DE= -1.64D-11 DEPred=-8.58D-11 R= 1.91D-01 Trust test= 1.91D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00385 0.00398 0.00581 0.00831 Eigenvalues --- 0.00871 0.00967 0.01274 0.01589 0.01675 Eigenvalues --- 0.01754 0.01843 0.01869 0.01906 0.01974 Eigenvalues --- 0.02078 0.02112 0.02136 0.02161 0.02193 Eigenvalues --- 0.02209 0.02222 0.02306 0.02354 0.02381 Eigenvalues --- 0.02433 0.02556 0.02642 0.02832 0.03059 Eigenvalues --- 0.03116 0.03657 0.04002 0.04377 0.04929 Eigenvalues --- 0.04958 0.05213 0.05237 0.05349 0.05559 Eigenvalues --- 0.05823 0.05959 0.06461 0.06982 0.07647 Eigenvalues --- 0.08119 0.08322 0.08465 0.09142 0.11938 Eigenvalues --- 0.11967 0.13328 0.14081 0.14302 0.14469 Eigenvalues --- 0.14885 0.15057 0.15294 0.15519 0.15653 Eigenvalues --- 0.15795 0.15851 0.15943 0.16283 0.17144 Eigenvalues --- 0.18349 0.19072 0.19992 0.20020 0.20689 Eigenvalues --- 0.21211 0.21529 0.22066 0.22169 0.22507 Eigenvalues --- 0.22856 0.23044 0.23665 0.23897 0.23950 Eigenvalues --- 0.25114 0.25416 0.27026 0.27749 0.28326 Eigenvalues --- 0.28884 0.29180 0.30416 0.30815 0.31289 Eigenvalues --- 0.31947 0.33018 0.33541 0.34231 0.34324 Eigenvalues --- 0.34521 0.34762 0.35033 0.35178 0.35432 Eigenvalues --- 0.35530 0.35561 0.35622 0.35691 0.35780 Eigenvalues --- 0.35942 0.36381 0.36567 0.36895 0.37102 Eigenvalues --- 0.37863 0.38259 0.39370 0.40059 0.40592 Eigenvalues --- 0.41478 0.42592 0.43138 0.43887 0.44562 Eigenvalues --- 0.45005 0.45896 0.46902 0.47530 0.48389 Eigenvalues --- 0.48555 0.49024 0.49781 0.50810 0.51060 Eigenvalues --- 0.51629 0.51913 0.52854 0.54320 0.59317 Eigenvalues --- 0.62476 0.66523 1.28087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 168 167 166 165 164 RFO step: Lambda=-5.40884022D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16893 0.14401 0.68779 0.00369 -0.00442 Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.040440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992875 7.927237 6.676611 2 9 0 -2.008219 10.811967 2.835797 3 9 0 2.410636 9.471194 -0.001274 4 8 0 1.072970 8.393574 4.469778 5 7 0 1.117567 11.168651 5.085050 6 7 0 2.150461 10.905426 5.917304 7 7 0 2.702088 12.547895 4.464182 8 7 0 -0.511188 7.358220 6.486004 9 7 0 3.789610 4.282776 11.979360 10 6 0 3.071530 11.757050 5.506373 11 6 0 1.466687 12.143151 4.227426 12 6 0 -0.104989 10.395905 5.144848 13 6 0 -0.064654 9.168947 4.192745 14 6 0 -1.365129 8.318998 4.371653 15 6 0 -1.373260 7.103720 3.433124 16 6 0 -1.499129 7.858965 5.799888 17 6 0 -2.209192 7.235596 8.040149 18 6 0 -0.890801 7.007280 7.765121 19 6 0 2.997898 4.745129 11.268988 20 6 0 0.109869 6.429484 8.681377 21 6 0 -0.108322 6.399040 10.064157 22 6 0 0.832866 5.844368 10.916443 23 6 0 2.017665 5.317005 10.389955 24 6 0 2.251540 5.349794 9.010919 25 6 0 1.300914 5.903288 8.167528 26 6 0 0.061705 9.652645 2.750728 27 6 0 1.187188 9.326281 1.996227 28 6 0 1.312088 9.800862 0.700737 29 6 0 0.351362 10.601340 0.105449 30 6 0 -0.777134 10.933130 0.846806 31 6 0 -0.900393 10.457879 2.141110 32 1 0 4.041876 11.814041 5.978972 33 1 0 0.798882 12.522197 3.467294 34 1 0 0.906310 7.948042 5.319918 35 1 0 -2.219950 8.956333 4.135338 36 1 0 -2.757675 7.021909 8.945363 37 1 0 -1.011573 6.826190 10.485614 38 1 0 0.658268 5.826254 11.986001 39 1 0 3.170422 4.941459 8.606031 40 1 0 1.475871 5.925056 7.098399 41 1 0 1.960859 8.706600 2.429079 42 1 0 0.483669 10.955185 -0.909699 43 1 0 -1.560761 11.556284 0.432868 44 1 0 -0.945934 11.045307 4.899821 45 1 0 -0.211062 10.061042 6.177043 46 1 0 -0.493690 6.482373 3.614206 47 1 0 -2.269523 6.501849 3.599612 48 1 0 -1.364712 7.426089 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903373 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649588 4.244084 4.789669 0.000000 5 N 5.471340 3.867415 5.515804 2.842816 0.000000 6 N 5.991666 5.176778 6.095431 3.092849 1.352332 7 N 7.660152 5.277507 5.430593 4.462336 2.190548 8 N 2.553210 5.243423 7.422028 2.765263 4.374345 9 N 9.348975 12.643176 13.128475 8.981793 10.103791 10 C 7.267319 5.816270 5.999675 4.047437 2.083674 11 C 6.607581 3.972864 5.090413 3.777973 1.344267 12 C 4.096401 3.021110 5.802244 2.419222 1.447535 13 C 4.035581 2.884140 4.879366 1.404329 2.488508 14 C 2.848835 2.997885 5.891219 2.441212 3.846198 15 C 3.717733 3.809340 5.631865 2.953373 5.045468 16 C 1.733372 4.214882 7.179069 2.944604 4.279266 17 C 1.718069 6.317919 9.539665 4.986085 5.938758 18 C 2.539663 6.326334 8.791318 4.078908 5.341660 19 C 8.191770 11.531974 12.235170 7.952719 9.112539 20 C 3.986147 7.606790 9.483352 4.745816 6.033964 21 C 4.704413 8.679442 10.821099 6.055632 7.003106 22 C 6.078719 9.901800 11.612054 6.936540 7.901531 23 C 6.760750 10.171905 11.197739 6.738413 7.949462 24 C 6.292543 9.279710 9.911149 5.592457 7.110375 25 C 4.975523 7.966985 8.982804 4.463948 6.104042 26 C 5.264983 2.373995 3.622695 2.358612 2.976941 27 C 6.429327 3.622536 2.346878 2.646025 3.597222 28 C 7.599621 4.074954 1.344734 4.030299 4.596835 29 C 7.843144 3.614801 2.351431 4.943917 5.070043 30 C 6.923260 2.342293 3.608099 4.795640 4.648449 31 C 5.599411 1.354713 4.065252 3.684863 3.639251 32 H 8.067320 6.891106 6.626705 4.774062 3.125253 33 H 6.766889 3.347161 4.892580 4.257420 2.133256 34 H 4.128521 4.781987 5.735685 0.974172 3.236065 35 H 2.848600 2.275305 6.230487 3.357360 4.115255 36 H 2.454012 7.228625 10.618510 6.048650 6.864036 37 H 4.432422 8.683284 11.343826 6.556850 7.249572 38 H 6.777507 10.756102 12.651133 7.953409 8.739296 39 H 7.115038 9.725060 9.756100 5.781435 7.442408 40 H 4.914908 7.361424 7.990885 3.628437 5.628254 41 H 6.571789 4.511271 2.587184 2.247396 3.718470 42 H 8.877327 4.500973 2.596279 5.987312 6.031950 43 H 7.362422 2.555053 4.506449 5.765061 5.382054 44 H 4.131502 2.333043 6.145334 3.360446 2.075467 45 H 3.541352 3.867504 6.737420 2.709970 2.045605 46 H 4.208549 4.652430 5.517233 2.615170 5.169210 47 H 3.467403 4.385067 6.609636 3.938029 5.954658 48 H 4.613141 3.475259 4.914437 3.347496 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471069 6.430057 0.000000 9 N 9.126600 11.223760 7.624446 0.000000 10 C 1.320036 1.359442 5.757191 9.913626 0.000000 11 C 2.203451 1.321397 5.648781 11.281576 2.088133 12 C 2.437900 3.601952 3.345328 9.962369 3.474722 13 C 3.300938 4.375595 2.955869 9.968018 4.273119 14 C 4.630121 5.868082 2.474427 10.036913 5.726407 15 C 5.748106 6.878269 3.182454 10.375505 6.760769 16 C 4.755441 6.435868 1.302892 8.885143 6.014328 17 C 6.081175 8.070237 2.305129 7.760293 7.399296 18 C 5.278186 7.382646 1.379640 6.862141 6.585008 19 C 8.204141 10.357414 6.482196 1.159830 9.076353 20 C 5.642532 7.870151 2.463315 5.387536 6.872775 21 C 6.527328 8.778755 3.726326 4.831195 7.719658 22 C 7.234761 9.490150 4.871039 3.508659 8.321075 23 C 7.159098 9.373846 5.079615 2.595309 8.150716 24 C 6.359695 8.525753 4.247545 3.509392 7.348956 25 C 5.550371 7.734912 2.868460 4.832156 6.669585 26 C 3.994942 4.276683 4.420959 11.309307 4.591420 27 C 4.335486 4.331804 5.188049 11.483575 4.666959 28 C 5.397731 4.862285 6.539124 12.798231 5.478727 29 C 6.091541 5.321047 7.209251 13.882923 6.156700 30 C 5.855043 5.272368 6.682160 13.748314 6.099395 31 C 4.875208 4.768931 5.351399 12.526739 5.365539 32 H 2.099246 2.151316 6.390760 9.632665 1.080819 33 H 3.231603 2.148637 6.123361 12.218338 3.147733 34 H 3.263572 5.011562 1.927939 8.129930 4.385372 35 H 5.106354 6.101960 3.316544 10.930948 6.141946 36 H 6.952744 8.968084 3.347873 7.718480 8.260015 37 H 6.892610 9.098726 4.065749 5.634855 8.110360 38 H 8.053181 10.292494 5.827909 3.491084 9.109543 39 H 6.621063 8.673645 4.887689 3.492364 7.487987 40 H 5.162765 7.232200 2.525350 5.645729 6.252426 41 H 4.127771 4.409831 4.938399 10.682810 4.473094 42 H 7.027705 6.027994 8.283980 14.885501 6.964624 43 H 6.654008 5.950351 7.440820 14.657826 6.873055 44 H 3.262285 3.969335 4.037275 10.875526 4.124864 45 H 2.521356 4.195804 2.736929 9.113760 3.755216 46 H 5.644394 6.908401 3.002439 9.651979 6.641784 47 H 6.655783 7.875219 3.486599 10.576273 7.731735 48 H 6.075144 6.861190 4.184993 11.331910 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345459 1.553561 0.000000 14 C 4.760686 2.549377 1.563860 0.000000 15 C 5.838842 3.921350 2.560203 1.535514 0.000000 16 C 5.442697 2.967956 2.521246 1.506466 2.487531 17 C 7.220321 4.774723 4.810344 3.917150 4.684106 18 C 6.667099 4.355010 4.256430 3.668953 4.359847 19 C 10.327581 8.891809 8.889466 8.909644 9.277431 20 C 7.370524 5.318429 5.261457 4.931490 5.495309 21 C 8.339238 6.338339 6.492131 6.137622 6.787285 22 C 9.209742 7.409951 7.554237 7.334116 7.902723 23 C 9.212850 7.603422 7.588077 7.528294 7.942809 24 C 8.345508 6.779600 6.570045 6.589328 6.879478 25 C 7.381584 5.594351 5.322425 5.229924 5.568377 26 C 3.218265 2.512376 1.526219 2.538084 3.003633 27 C 3.604321 3.567581 2.533092 3.629269 3.682438 28 C 4.236479 4.702372 3.806423 4.779020 4.685254 29 C 4.540025 5.064188 4.350954 5.133802 5.126508 30 C 4.234085 4.383327 3.849062 4.427638 4.659269 31 C 3.577139 3.107886 2.563009 3.125079 3.625367 32 H 3.131745 4.461319 5.201030 6.635850 7.615258 33 H 1.080481 2.855221 3.537832 4.813283 5.837744 34 H 4.371099 2.654319 1.924552 2.489226 3.077224 35 H 4.873969 2.750370 2.166518 1.092136 2.154568 36 H 8.144402 5.732757 5.869371 4.953831 5.684019 37 H 8.577689 6.487568 6.781251 6.303490 7.067210 38 H 10.037541 8.262303 8.510644 8.263547 8.883171 39 H 8.598795 7.242865 6.914801 7.064627 7.216605 40 H 6.848889 5.128740 4.619402 4.608403 4.789680 41 H 3.910005 3.807477 2.725250 3.871179 3.833234 42 H 5.363548 6.108752 5.433805 6.185485 6.094431 43 H 4.889635 5.066410 4.698339 5.102188 5.372339 44 H 2.734615 1.090390 2.190282 2.808460 4.227282 45 H 3.309233 1.090326 2.180529 2.761525 4.198279 46 H 6.021920 4.220152 2.781449 2.169406 1.092019 47 H 6.795418 4.715573 3.510936 2.171637 1.092362 48 H 5.800460 4.242458 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034813 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720234 1.399825 26 C 3.866636 6.243162 5.748858 10.259907 6.750087 27 C 4.882331 7.241226 6.555605 10.499987 7.365004 28 C 6.138016 8.535043 7.909636 11.835975 8.746549 29 C 6.585710 8.991336 8.551655 12.881147 9.539876 30 C 5.874078 8.213813 7.955395 12.695042 9.080204 31 C 4.527637 6.847972 6.598199 11.452089 7.747496 32 H 6.810098 8.017883 7.115236 8.890650 7.194242 33 H 5.698033 7.609708 7.193098 11.233204 8.048760 34 H 2.454474 4.196854 3.177052 7.072823 3.773558 35 H 2.120030 4.267154 4.329062 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822900 2.753580 2.729187 4.584795 2.161083 38 H 6.859612 5.077236 4.648684 2.675222 3.403700 39 H 6.179886 5.875673 4.633388 2.675751 3.403951 40 H 3.778460 4.022946 2.686422 4.593757 2.150866 41 H 4.904320 7.144038 6.284346 9.742315 6.906710 42 H 7.650924 10.059156 9.629519 13.899876 10.611806 43 H 6.517582 8.772658 8.654723 13.586563 9.854592 44 H 3.356921 5.096212 4.951631 9.788378 6.059761 45 H 2.578858 3.930246 3.508490 8.030209 4.422997 46 H 2.771845 4.806170 4.202776 8.590977 5.103264 47 H 2.697496 4.501154 4.416763 9.468427 5.611691 48 H 3.440342 5.716543 5.412662 10.250102 6.538721 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006316 9.043040 8.998963 7.905688 6.703360 27 C 8.679780 9.582251 9.339093 8.133339 7.057958 28 C 10.062981 10.965590 10.699708 9.473843 8.422837 29 C 10.818802 11.821092 11.682115 10.511746 9.379256 30 C 10.293923 11.396719 11.420309 10.344044 9.121983 31 C 8.937350 10.064550 10.148256 9.122582 7.868149 32 H 7.952051 8.385306 8.109603 7.361012 6.873110 33 H 9.046251 10.004218 10.065955 9.180706 8.133522 34 H 5.092807 5.979292 5.819169 4.709992 3.527834 35 H 6.793351 8.061477 8.385840 7.534762 6.162477 36 H 2.942574 4.261895 5.272326 5.281336 4.281178 37 H 1.084411 2.133435 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240192 9.027741 8.652637 7.394137 6.420583 42 H 11.896824 12.887981 12.721022 11.531021 10.420442 43 H 11.021274 12.176239 12.283213 11.253316 9.998526 44 H 6.997125 8.149457 8.469825 7.717761 6.493581 45 H 5.341393 6.429001 6.724711 6.024212 4.851291 46 H 6.461991 7.449126 7.319546 6.159832 4.928355 47 H 6.817015 7.974530 8.117425 7.144892 5.828564 48 H 7.844307 8.946471 8.938423 7.825024 6.542911 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561919 5.495494 6.274106 7.041932 7.094927 33 H 3.048150 3.539590 3.914445 3.897687 3.446145 34 H 3.196837 3.609067 4.993439 5.876958 5.635022 35 H 2.758250 4.039956 4.998499 5.055461 4.099254 36 H 7.296793 8.316404 9.605176 10.031077 9.209062 37 H 8.304772 9.118920 10.487702 11.129113 10.479911 38 H 10.014361 10.598375 11.982578 12.807933 12.337838 39 H 8.132895 8.176148 9.463661 10.594397 10.568297 40 H 5.898901 6.138716 7.481897 8.487255 8.321013 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751989 3.992007 4.927434 4.986590 4.058079 45 H 3.461333 4.469250 5.690132 6.121478 5.430691 46 H 3.332369 3.678453 4.770901 5.476438 5.248626 47 H 4.010330 4.743113 5.667001 5.990329 5.425995 48 H 2.668835 3.205873 3.956873 4.271321 3.876158 31 32 33 34 35 31 C 0.000000 32 H 6.402686 0.000000 33 H 2.984578 4.162574 0.000000 34 H 4.434894 5.021163 4.936259 0.000000 35 H 2.823617 7.125724 4.719640 3.491902 0.000000 36 H 7.845588 8.831642 8.538823 5.237018 5.212244 37 H 9.101224 8.409864 9.218408 5.623276 6.806151 38 H 10.991054 9.131637 10.836226 7.000013 8.928295 39 H 9.423250 7.408998 9.460360 4.996427 8.072325 40 H 7.125155 6.520556 7.560787 2.753156 5.623830 41 H 3.366997 5.156410 4.121512 3.169296 4.522482 42 H 3.386794 7.800786 4.659716 6.930344 6.062785 43 H 2.135572 7.887665 3.963413 6.556608 4.571931 44 H 2.820927 5.160792 2.697725 3.633227 2.563466 45 H 4.113565 4.604315 3.797368 2.539282 3.069947 46 H 4.259116 7.388515 6.178332 2.649082 3.061377 47 H 4.433049 8.585715 6.758491 3.890610 2.512758 48 H 3.077184 7.833861 5.640303 3.743944 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726917 2.457520 0.000000 39 H 6.291722 4.957230 4.303252 0.000000 40 H 4.747344 4.297981 4.956500 2.472230 0.000000 41 H 8.219775 8.790850 10.066177 7.334445 5.456625 42 H 11.095009 12.212187 13.879320 11.572928 9.508749 43 H 9.718834 11.123538 13.085574 11.529988 9.239111 44 H 5.986363 7.000453 8.945722 8.242411 6.075842 45 H 4.835821 5.446914 7.241075 6.598830 4.560814 46 H 5.817041 6.899469 8.476111 6.381102 4.040962 47 H 5.393125 7.007471 8.908418 7.555929 5.157730 48 H 6.714356 8.125950 9.937005 8.086139 5.700474 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474769 5.983512 4.537927 0.000000 45 H 4.538611 7.176633 6.087116 1.772036 0.000000 46 H 3.518028 6.436380 6.083101 4.762110 4.410769 47 H 4.911946 6.909860 6.006490 4.907691 4.852656 48 H 3.563804 5.172619 4.574440 4.424437 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 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 3126.4899631195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475074870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1110 589. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3024 2997. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 0.000001855 0.000001223 2 9 0.000000425 0.000001894 0.000001236 3 9 -0.000001533 -0.000000475 -0.000000672 4 8 -0.000000478 -0.000000311 -0.000000258 5 7 0.000001488 -0.000000403 0.000000005 6 7 0.000001574 -0.000001093 -0.000000347 7 7 0.000002050 -0.000001236 -0.000000315 8 7 -0.000000361 0.000000281 0.000000080 9 7 -0.000000143 -0.000003066 -0.000001938 10 6 0.000002076 -0.000001757 -0.000000500 11 6 0.000001775 -0.000000610 0.000000190 12 6 0.000001097 0.000000327 0.000000400 13 6 -0.000000094 0.000000386 0.000000263 14 6 -0.000000524 0.000001171 0.000000688 15 6 -0.000001651 0.000001379 0.000000441 16 6 -0.000000283 0.000001126 0.000000629 17 6 0.000000164 0.000001185 0.000000728 18 6 -0.000000041 0.000000473 0.000000301 19 6 -0.000000179 -0.000002480 -0.000001686 20 6 -0.000000080 -0.000000337 -0.000000277 21 6 0.000000440 -0.000000497 -0.000000066 22 6 0.000000427 -0.000001155 -0.000000624 23 6 0.000000045 -0.000001787 -0.000001129 24 6 -0.000000565 -0.000001653 -0.000001140 25 6 -0.000000488 -0.000001013 -0.000000766 26 6 -0.000000298 0.000000595 0.000000279 27 6 -0.000000820 -0.000000029 -0.000000216 28 6 -0.000001021 0.000000084 -0.000000128 29 6 -0.000000833 0.000000775 0.000000278 30 6 -0.000000288 0.000001398 0.000000795 31 6 -0.000000061 0.000001310 0.000000747 32 1 0.000002231 -0.000002329 -0.000000906 33 1 0.000001707 0.000000015 0.000000406 34 1 -0.000000399 -0.000000318 -0.000000340 35 1 -0.000000256 0.000001765 0.000001051 36 1 0.000000408 0.000001374 0.000000953 37 1 0.000000839 0.000000005 0.000000272 38 1 0.000000807 -0.000001206 -0.000000529 39 1 -0.000000996 -0.000002190 -0.000001637 40 1 -0.000000945 -0.000000935 -0.000000851 41 1 -0.000001069 -0.000000535 -0.000000613 42 1 -0.000000961 0.000000851 0.000000302 43 1 -0.000000053 0.000001928 0.000001188 44 1 0.000001324 0.000000863 0.000000888 45 1 0.000001219 0.000000191 0.000000453 46 1 -0.000001970 0.000000786 0.000000007 47 1 -0.000001954 0.000001894 0.000000691 48 1 -0.000001851 0.000001503 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003066 RMS 0.000001060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000305 RMS 0.000000070 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 DE= 1.46D-11 DEPred=-8.04D-11 R=-1.81D-01 Trust test=-1.81D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00063 0.00154 0.00304 Eigenvalues --- 0.00337 0.00661 0.00721 0.00810 0.01220 Eigenvalues --- 0.01517 0.01602 0.01737 0.01766 0.01799 Eigenvalues --- 0.01901 0.01957 0.02017 0.02028 0.02092 Eigenvalues --- 0.02147 0.02189 0.02225 0.02234 0.02261 Eigenvalues --- 0.02328 0.02371 0.02419 0.02662 0.02823 Eigenvalues --- 0.02955 0.03191 0.03380 0.03494 0.04124 Eigenvalues --- 0.04380 0.04620 0.04839 0.04986 0.05263 Eigenvalues --- 0.05437 0.05647 0.05787 0.06334 0.06739 Eigenvalues --- 0.07470 0.07953 0.08237 0.08963 0.10211 Eigenvalues --- 0.10884 0.11720 0.11801 0.12683 0.14013 Eigenvalues --- 0.14267 0.14431 0.14994 0.15114 0.15381 Eigenvalues --- 0.15729 0.15846 0.15886 0.15945 0.16268 Eigenvalues --- 0.16611 0.17419 0.18339 0.18699 0.18905 Eigenvalues --- 0.19175 0.20510 0.21162 0.21277 0.22103 Eigenvalues --- 0.22121 0.22459 0.22848 0.23423 0.23824 Eigenvalues --- 0.24263 0.24920 0.25462 0.26345 0.27693 Eigenvalues --- 0.27802 0.28197 0.28795 0.29572 0.30762 Eigenvalues --- 0.31480 0.32180 0.32900 0.33282 0.33806 Eigenvalues --- 0.34160 0.34428 0.34575 0.34585 0.34899 Eigenvalues --- 0.35158 0.35233 0.35356 0.35520 0.35533 Eigenvalues --- 0.35652 0.35869 0.36104 0.36325 0.36687 Eigenvalues --- 0.37052 0.37177 0.38687 0.39173 0.39938 Eigenvalues --- 0.40357 0.41043 0.42799 0.43008 0.43421 Eigenvalues --- 0.43917 0.44990 0.46057 0.46308 0.47235 Eigenvalues --- 0.47679 0.48214 0.48642 0.49388 0.50561 Eigenvalues --- 0.50908 0.52700 0.52792 0.54682 0.59840 Eigenvalues --- 0.62114 0.64352 1.26207 Eigenvalue 1 is 6.51D-12 Eigenvector: D17 D18 D76 D19 D14 1 0.27000 0.25817 -0.24308 0.23069 0.22259 D75 D15 D74 D7 D5 1 -0.21122 0.21076 -0.20675 0.20550 0.19546 Eigenvalue 2 is 1.34D-05 Eigenvector: D66 D68 D64 D65 D67 1 -0.38761 -0.35075 -0.34516 -0.33908 -0.30222 D63 D17 D7 A85 D5 1 -0.29663 0.13954 0.13913 -0.13141 0.12730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 169 168 167 166 165 RFO step: Lambda=-6.11927188D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.93314 0.16357 -0.32623 0.18920 0.04033 Iteration 1 RMS(Cart)= 0.00010361 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 3.27560 0.00000 0.00000 0.00001 0.00001 3.27561 R2 3.24668 0.00000 0.00000 -0.00001 0.00000 3.24668 R3 2.56004 0.00000 0.00000 -0.00001 -0.00001 2.56003 R4 2.54118 0.00000 0.00000 0.00001 0.00001 2.54119 R5 2.65380 0.00000 0.00000 0.00001 0.00002 2.65381 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54029 R9 2.73544 0.00000 0.00000 0.00001 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49450 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00001 0.00001 2.49709 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 -0.00001 -0.00001 2.95526 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 -0.00001 -0.00001 2.84680 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64602 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 -0.00001 0.00000 2.63592 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00001 0.00001 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00001 0.00001 1.86094 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11267 0.00000 0.00000 0.00001 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00001 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00001 0.00001 1.78830 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00001 1.95775 A9 2.00903 0.00000 0.00000 -0.00001 -0.00001 2.00903 A10 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00001 0.00001 1.92896 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 -0.00001 2.20984 A15 1.95451 0.00000 0.00000 0.00002 0.00002 1.95452 A16 1.90091 0.00000 0.00000 -0.00001 -0.00001 1.90090 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86003 A18 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93121 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89718 0.00000 0.00000 -0.00001 -0.00001 1.89717 A21 1.91367 0.00000 0.00000 0.00001 0.00001 1.91368 A22 1.92944 0.00000 0.00000 -0.00001 -0.00001 1.92943 A23 1.86952 0.00000 0.00000 0.00000 -0.00001 1.86952 A24 1.91509 0.00000 0.00000 -0.00001 -0.00001 1.91508 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00001 0.00001 1.92751 A27 1.94403 0.00000 0.00000 0.00001 0.00001 1.94404 A28 1.92666 0.00000 0.00000 0.00001 0.00001 1.92667 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 -0.00001 -0.00001 1.91485 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 -0.00001 -0.00001 1.88990 A33 1.92272 0.00000 0.00000 0.00001 0.00001 1.92273 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89872 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 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0.00000 0.00000 2.09835 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 -0.00001 -0.00001 2.09916 A67 2.13979 0.00000 0.00000 0.00001 0.00001 2.13980 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 -0.00001 -0.00001 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.08382 0.00000 0.00000 0.00001 0.00001 2.08383 A82 2.05165 0.00000 0.00000 -0.00001 -0.00001 2.05164 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 A85 3.14200 0.00000 0.00000 0.00004 0.00004 3.14204 D1 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D2 3.12768 0.00000 0.00000 -0.00002 -0.00002 3.12766 D3 0.00809 0.00000 0.00000 0.00002 0.00002 0.00811 D4 -3.11299 0.00000 0.00000 -0.00001 -0.00001 -3.11300 D5 1.26202 0.00000 0.00000 -0.00005 -0.00005 1.26197 D6 -0.85161 0.00000 0.00000 -0.00004 -0.00004 -0.85165 D7 -2.95251 0.00000 0.00000 -0.00005 -0.00005 -2.95256 D8 0.00515 0.00000 0.00000 0.00001 0.00001 0.00516 D9 3.08652 0.00000 0.00000 0.00000 0.00000 3.08653 D10 -0.00620 0.00000 0.00000 0.00000 -0.00001 -0.00621 D11 -3.14044 0.00000 0.00000 0.00001 0.00001 -3.14043 D12 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08116 D13 0.06778 0.00000 0.00001 0.00001 0.00002 0.06780 D14 -1.58405 0.00000 0.00001 -0.00005 -0.00004 -1.58409 D15 2.55746 0.00000 0.00001 -0.00005 -0.00004 2.55743 D16 0.51365 0.00000 0.00001 -0.00003 -0.00002 0.51363 D17 1.48426 0.00000 0.00001 -0.00006 -0.00005 1.48421 D18 -0.65741 0.00000 0.00001 -0.00006 -0.00005 -0.65746 D19 -2.70122 0.00000 0.00001 -0.00004 -0.00003 -2.70125 D20 -0.00263 0.00000 0.00000 -0.00001 -0.00001 -0.00264 D21 3.13200 0.00000 0.00000 -0.00001 -0.00001 3.13199 D22 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D23 -3.13542 0.00000 0.00000 0.00001 0.00001 -3.13541 D24 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D25 3.13812 0.00000 -0.00001 -0.00001 -0.00002 3.13810 D26 -0.00848 0.00000 0.00000 0.00001 0.00001 -0.00847 D27 -3.13589 0.00000 0.00000 0.00001 0.00001 -3.13588 D28 0.01512 0.00000 0.00000 0.00001 0.00001 0.01513 D29 -3.13637 0.00000 0.00000 -0.00001 -0.00001 -3.13638 D30 0.95119 0.00000 0.00001 -0.00001 0.00000 0.95120 D31 3.07345 0.00000 0.00001 -0.00001 0.00000 3.07345 D32 -1.09345 0.00000 0.00001 -0.00001 0.00000 -1.09345 D33 3.07556 0.00000 0.00001 -0.00001 -0.00001 3.07555 D34 -1.08537 0.00000 0.00001 -0.00002 -0.00001 -1.08538 D35 1.03091 0.00000 0.00001 -0.00001 -0.00001 1.03091 D36 -1.11244 0.00000 0.00001 -0.00002 -0.00001 -1.11245 D37 1.00982 0.00000 0.00001 -0.00002 -0.00002 1.00980 D38 3.12610 0.00000 0.00001 -0.00002 -0.00001 3.12609 D39 -1.04170 0.00000 0.00000 -0.00003 -0.00003 -1.04172 D40 1.09008 0.00000 0.00000 -0.00003 -0.00003 1.09006 D41 -3.13000 0.00000 0.00000 -0.00003 -0.00003 -3.13003 D42 3.12871 0.00000 0.00000 -0.00003 -0.00003 3.12868 D43 -1.02269 0.00000 0.00000 -0.00003 -0.00003 -1.02272 D44 1.04041 0.00000 0.00000 -0.00004 -0.00004 1.04037 D45 1.02418 0.00000 0.00000 -0.00003 -0.00003 1.02415 D46 -3.12723 0.00000 0.00000 -0.00003 -0.00003 -3.12726 D47 -1.06413 0.00000 0.00000 -0.00003 -0.00003 -1.06416 D48 -0.02907 0.00000 0.00000 0.00000 0.00000 -0.02907 D49 -3.13861 0.00000 0.00000 0.00002 0.00002 -3.13860 D50 2.04323 0.00000 0.00000 0.00001 0.00001 2.04324 D51 -1.06631 0.00000 0.00000 0.00003 0.00003 -1.06628 D52 -2.13121 0.00000 0.00000 0.00000 0.00001 -2.13120 D53 1.04243 0.00000 0.00000 0.00002 0.00002 1.04245 D54 1.00678 0.00000 0.00000 0.00001 0.00002 1.00679 D55 3.10332 0.00000 0.00000 0.00002 0.00002 3.10334 D56 -1.08921 0.00000 0.00000 0.00001 0.00001 -1.08920 D57 -1.13180 0.00000 0.00000 0.00000 0.00000 -1.13180 D58 0.96475 0.00000 0.00000 0.00000 0.00001 0.96475 D59 3.05539 0.00000 0.00000 0.00000 0.00000 3.05539 D60 3.08473 0.00000 0.00000 0.00002 0.00002 3.08476 D61 -1.10190 0.00000 0.00000 0.00003 0.00003 -1.10188 D62 0.98874 0.00000 0.00000 0.00002 0.00002 0.98876 D63 2.36961 0.00000 0.00002 0.00013 0.00015 2.36976 D64 -0.78746 0.00000 0.00002 0.00013 0.00015 -0.78731 D65 -1.76472 0.00000 0.00002 0.00014 0.00016 -1.76456 D66 1.36139 0.00000 0.00002 0.00015 0.00016 1.36156 D67 0.30959 0.00000 0.00002 0.00013 0.00014 0.30973 D68 -2.84749 0.00000 0.00002 0.00013 0.00015 -2.84734 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01468 D70 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D71 3.10436 0.00000 0.00000 0.00002 0.00001 3.10437 D72 -0.02649 0.00000 0.00000 0.00003 0.00003 -0.02646 D73 2.83206 0.00000 0.00001 -0.00001 0.00000 2.83205 D74 -0.30737 0.00000 0.00001 -0.00001 -0.00001 -0.30738 D75 -0.32078 0.00000 0.00001 -0.00003 -0.00002 -0.32080 D76 2.82298 0.00000 0.00001 -0.00003 -0.00003 2.82295 D77 3.13245 0.00000 0.00000 -0.00003 -0.00003 3.13243 D78 -0.02777 0.00000 0.00000 -0.00001 -0.00001 -0.02778 D79 -0.01129 0.00000 0.00000 -0.00002 -0.00002 -0.01131 D80 3.11168 0.00000 0.00000 -0.00001 -0.00001 3.11166 D81 -3.13609 0.00000 0.00000 0.00002 0.00002 -3.13607 D82 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D83 0.00762 0.00000 0.00000 0.00002 0.00002 0.00764 D84 -3.14040 0.00000 0.00000 0.00001 0.00001 -3.14039 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00002 0.00002 3.13811 D90 0.00048 0.00000 0.00000 0.00001 0.00001 0.00049 D91 0.00616 0.00000 0.00000 0.00002 0.00002 0.00618 D92 -3.13144 0.00000 0.00000 0.00001 0.00001 -3.13143 D93 3.14149 0.00000 0.00000 -0.00002 -0.00003 3.14146 D94 0.00301 0.00000 0.00000 -0.00001 -0.00002 0.00299 D95 -0.00410 0.00000 0.00000 -0.00001 -0.00001 -0.00411 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D99 3.13846 0.00000 0.00000 -0.00001 -0.00001 3.13845 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00002 0.00002 -3.10953 D102 0.02705 0.00000 0.00000 0.00002 0.00002 0.02707 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00001 0.00001 3.13832 D105 -0.02230 0.00000 0.00000 -0.00001 -0.00001 -0.02231 D106 3.10857 0.00000 0.00000 -0.00001 -0.00001 3.10855 D107 -3.13280 0.00000 0.00000 0.00001 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00001 0.00001 3.13925 D110 -0.00037 0.00000 0.00000 -0.00001 0.00000 -0.00038 D111 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D112 -3.13694 0.00000 0.00000 -0.00001 -0.00001 -3.13694 D113 -3.14047 0.00000 0.00000 -0.00001 -0.00001 -3.14048 D114 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00001 0.00001 0.00068 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 -0.00001 -0.00001 3.13179 D122 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000536 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-1.066137D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992936 7.927039 6.676556 2 9 0 -2.008173 10.812069 2.835809 3 9 0 2.410604 9.471110 -0.001293 4 8 0 1.072930 8.393494 4.469736 5 7 0 1.117606 11.168596 5.085062 6 7 0 2.150483 10.905376 5.917341 7 7 0 2.702172 12.547802 4.464203 8 7 0 -0.511189 7.358271 6.486014 9 7 0 3.789647 4.282863 11.979374 10 6 0 3.071575 11.756978 5.506423 11 6 0 1.466767 12.143065 4.227426 12 6 0 -0.104966 10.395867 5.144849 13 6 0 -0.064675 9.168920 4.192732 14 6 0 -1.365171 8.319013 4.371659 15 6 0 -1.373396 7.103761 3.433097 16 6 0 -1.499153 7.858931 5.799875 17 6 0 -2.209236 7.235416 8.040090 18 6 0 -0.890809 7.007252 7.765108 19 6 0 2.997953 4.745244 11.269003 20 6 0 0.109881 6.429521 8.681379 21 6 0 -0.108348 6.399013 10.064148 22 6 0 0.832852 5.844372 10.916443 23 6 0 2.017707 5.317116 10.389973 24 6 0 2.251631 5.349990 9.010946 25 6 0 1.300990 5.903446 8.167550 26 6 0 0.061687 9.652633 2.750723 27 6 0 1.187151 9.326226 1.996212 28 6 0 1.312073 9.800831 0.700736 29 6 0 0.351387 10.601373 0.105462 30 6 0 -0.777091 10.933200 0.846827 31 6 0 -0.900368 10.457928 2.141122 32 1 0 4.041908 11.813976 5.979047 33 1 0 0.798984 12.522114 3.467275 34 1 0 0.906290 7.947987 5.319895 35 1 0 -2.219978 8.956387 4.135399 36 1 0 -2.757724 7.021651 8.945282 37 1 0 -1.011643 6.826079 10.485597 38 1 0 0.658217 5.826200 11.985996 39 1 0 3.170557 4.941743 8.606074 40 1 0 1.475983 5.925271 7.098427 41 1 0 1.960789 8.706491 2.429044 42 1 0 0.483713 10.955235 -0.909680 43 1 0 -1.560688 11.556403 0.432909 44 1 0 -0.945892 11.045295 4.899828 45 1 0 -0.211051 10.061009 6.177044 46 1 0 -0.493858 6.482354 3.614127 47 1 0 -2.269690 6.501937 3.599593 48 1 0 -1.364865 7.426161 2.389518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903519 0.000000 3 F 8.727890 5.419678 0.000000 4 O 4.649613 4.244105 4.789648 0.000000 5 N 5.471481 3.867396 5.515824 2.842853 0.000000 6 N 5.991799 5.176772 6.095490 3.092932 1.352334 7 N 7.660301 5.277479 5.430625 4.462369 2.190553 8 N 2.553208 5.243442 7.422002 2.765230 4.374268 9 N 9.348975 12.643182 13.128444 8.981787 10.103695 10 C 7.267457 5.816260 5.999750 4.047508 2.083682 11 C 6.607727 3.972827 5.090407 3.777977 1.344263 12 C 4.096536 3.021108 5.802245 2.419238 1.447539 13 C 4.035636 2.884159 4.879362 1.404337 2.488523 14 C 2.848827 2.997936 5.891223 2.441210 3.846200 15 C 3.717623 3.809363 5.631876 2.953395 5.045489 16 C 1.733377 4.214952 7.179058 2.944595 4.279283 17 C 1.718067 6.318024 9.539658 4.986099 5.938853 18 C 2.539663 6.326384 8.791297 4.078898 5.341644 19 C 8.191772 11.531974 12.235128 7.952702 9.112424 20 C 3.986144 7.606811 9.483320 4.745796 6.033890 21 C 4.704411 8.679475 10.821090 6.055643 7.003083 22 C 6.078717 9.901823 11.612041 6.936548 7.901484 23 C 6.760747 10.171903 11.197697 6.738390 7.949344 24 C 6.292538 9.279685 9.911072 5.592391 7.110186 25 C 4.975519 7.966970 8.982731 4.463874 6.103864 26 C 5.265032 2.373996 3.622699 2.358612 2.976953 27 C 6.429345 3.622534 2.346881 2.646008 3.597244 28 C 7.599647 4.074945 1.344741 4.030280 4.596838 29 C 7.843204 3.614791 2.351439 4.943911 5.070035 30 C 6.923345 2.342282 3.608104 4.795639 4.648432 31 C 5.599500 1.354710 4.065254 3.684866 3.639237 32 H 8.067454 6.891099 6.626811 4.774153 3.125262 33 H 6.767041 3.347108 4.892536 4.257403 2.133253 34 H 4.128551 4.782024 5.735670 0.974174 3.236066 35 H 2.848595 2.275380 6.230526 3.357362 4.115240 36 H 2.454011 7.228746 10.618506 6.048667 6.864156 37 H 4.432429 8.683344 11.343845 6.556891 7.249616 38 H 6.777507 10.756136 12.651139 7.953436 8.739286 39 H 7.115032 9.725016 9.755996 5.781341 7.442166 40 H 4.914904 7.361389 7.990776 3.628303 5.628012 41 H 6.571780 4.511273 2.587182 2.247373 3.718515 42 H 8.877389 4.500964 2.596286 5.987305 6.031939 43 H 7.362523 2.555035 4.506456 5.765060 5.382025 44 H 4.131667 2.333026 6.145332 3.360458 2.075462 45 H 3.541500 3.867505 6.737426 2.710003 2.045606 46 H 4.208441 4.652458 5.517230 2.615214 5.169267 47 H 3.467233 4.385089 6.609654 3.938052 5.954671 48 H 4.613046 3.475255 4.914464 3.347520 5.237790 6 7 8 9 10 6 N 0.000000 7 N 2.261313 0.000000 8 N 4.471000 6.429980 0.000000 9 N 9.126488 11.223619 7.624456 0.000000 10 C 1.320034 1.359443 5.757119 9.913482 0.000000 11 C 2.203441 1.321401 5.648698 11.281456 2.088134 12 C 2.437907 3.601962 3.345255 9.962307 3.474733 13 C 3.300981 4.375612 2.955836 9.968006 4.273159 14 C 4.630144 5.868092 2.474432 10.036932 5.726431 15 C 5.748170 6.878300 3.182527 10.375612 6.760833 16 C 4.755467 6.435888 1.302889 8.885149 6.014352 17 C 6.081268 8.070337 2.305126 7.760291 7.399389 18 C 5.278169 7.382627 1.379640 6.862143 6.584986 19 C 8.204006 10.357254 6.482204 1.159829 9.076186 20 C 5.642449 7.870064 2.463317 5.387541 6.872683 21 C 6.527299 8.778725 3.726324 4.831206 7.719621 22 C 7.234704 9.490087 4.871041 3.508670 8.321005 23 C 7.158960 9.373690 5.079618 2.595313 8.150553 24 C 6.359476 8.525512 4.247546 3.509390 7.348706 25 C 5.550169 7.734698 2.868461 4.832154 6.669363 26 C 3.994985 4.276701 4.420938 11.309294 4.591467 27 C 4.335548 4.331838 5.188018 11.483555 4.667032 28 C 5.397770 4.862295 6.539101 12.798204 5.478776 29 C 6.091560 5.321033 7.209244 13.882903 6.156722 30 C 5.855046 5.272344 6.682159 13.748297 6.099399 31 C 4.875215 4.768916 5.351394 12.526726 5.365548 32 H 2.099250 2.151313 6.390697 9.632509 1.080818 33 H 3.231596 2.148639 6.123285 12.218231 3.147734 34 H 3.263603 5.011556 1.927913 8.129916 4.385392 35 H 5.106350 6.101962 3.316523 10.930936 6.141950 36 H 6.952859 8.968215 3.347870 7.718468 8.260134 37 H 6.892653 9.098776 4.065753 5.634865 8.110402 38 H 8.053164 10.292476 5.827911 3.491101 9.109517 39 H 6.620782 8.673328 4.887690 3.492356 7.487661 40 H 5.162495 7.231915 2.525350 5.645724 6.252135 41 H 4.127868 4.409897 4.938359 10.682791 4.473206 42 H 7.027718 6.027972 8.283977 14.885478 6.964639 43 H 6.653993 5.950309 7.440823 14.657808 6.873037 44 H 3.262277 3.969341 4.037215 10.875468 4.124863 45 H 2.521358 4.195812 2.736848 9.113704 3.755221 46 H 5.644506 6.908465 3.002543 9.652126 6.641893 47 H 6.655837 7.875243 3.486698 10.576417 7.731790 48 H 6.075207 6.861218 4.185052 11.332019 6.939241 11 12 13 14 15 11 C 0.000000 12 C 2.522838 0.000000 13 C 3.345454 1.553560 0.000000 14 C 4.760678 2.549365 1.563856 0.000000 15 C 5.838841 3.921348 2.560210 1.535514 0.000000 16 C 5.442709 2.967972 2.521251 1.506462 2.487516 17 C 7.220417 4.774811 4.810378 3.917144 4.684052 18 C 6.667078 4.354999 4.256427 3.668956 4.359877 19 C 10.327443 8.891732 8.889443 8.909660 9.277538 20 C 7.370442 5.318373 5.261437 4.931495 5.495377 21 C 8.339211 6.338323 6.492134 6.137624 6.787330 22 C 9.209687 7.409920 7.554235 7.334123 7.902788 23 C 9.212714 7.603339 7.588049 7.528304 7.942909 24 C 8.345294 6.779463 6.569983 6.589335 6.879602 25 C 7.381389 5.594217 5.322361 5.229930 5.568495 26 C 3.218253 2.512372 1.526217 2.538090 3.003639 27 C 3.604315 3.567578 2.533084 3.629267 3.682443 28 C 4.236454 4.702363 3.806414 4.779027 4.685267 29 C 4.539987 5.064180 4.350956 5.133827 5.126531 30 C 4.234043 4.383317 3.849065 4.427668 4.659288 31 C 3.577104 3.107876 2.563012 3.125107 3.625382 32 H 3.131745 4.461332 5.201083 6.635885 7.615346 33 H 1.080482 2.855225 3.537811 4.813266 5.837717 34 H 4.371076 2.654316 1.924564 2.489247 3.077287 35 H 4.873959 2.750340 2.166516 1.092135 2.154566 36 H 8.144530 5.732866 5.869413 4.953825 5.683951 37 H 8.577736 6.487606 6.781283 6.303498 7.067230 38 H 10.037527 8.262299 8.510658 8.263555 8.883225 39 H 8.598517 7.242692 6.914719 7.064634 7.216753 40 H 6.848627 5.128556 4.619301 4.608408 4.789826 41 H 3.910023 3.807484 2.725242 3.871163 3.833230 42 H 5.363506 6.108745 5.433807 6.185513 6.094457 43 H 4.889583 5.066395 4.698341 5.102222 5.372358 44 H 2.734620 1.090390 2.190277 2.808447 4.227263 45 H 3.309236 1.090326 2.180537 2.761514 4.198286 46 H 6.021946 4.220181 2.781477 2.169414 1.092019 47 H 6.795412 4.715564 3.510941 2.171637 1.092364 48 H 5.800451 4.242446 2.824763 2.173952 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226562 1.365988 0.000000 19 C 7.735009 6.613746 5.702318 0.000000 20 C 3.596563 2.537522 1.474688 4.227712 0.000000 21 C 4.716960 3.034815 2.503554 3.719642 1.400216 22 C 5.972936 4.411656 3.775475 2.453577 2.420868 23 C 6.316496 5.202775 4.266842 1.435484 2.792228 24 C 5.538424 4.939303 3.764778 2.453882 2.420969 25 C 4.155792 3.756604 2.486831 3.720232 1.399827 26 C 3.866642 6.243191 5.748856 10.259884 6.750071 27 C 4.882319 7.241229 6.555587 10.499955 7.364975 28 C 6.138012 8.535051 7.909623 11.835938 8.746523 29 C 6.585730 8.991373 8.551663 12.881119 9.539865 30 C 5.874111 8.213871 7.955413 12.695018 9.080200 31 C 4.527671 6.848032 6.598217 11.452068 7.747491 32 H 6.810127 8.017974 7.115216 8.890469 7.194149 33 H 5.698046 7.609809 7.193085 11.233082 8.048691 34 H 2.454479 4.196870 3.177045 7.072800 3.773536 35 H 2.120018 4.267138 4.329042 9.790241 5.699054 36 H 3.489789 1.079772 2.208708 6.611318 2.939970 37 H 4.822908 2.753596 2.729192 4.584807 2.161083 38 H 6.859616 5.077238 4.648684 2.675239 3.403698 39 H 6.179881 5.875665 4.633384 2.675742 3.403953 40 H 3.778454 4.022940 2.686420 4.593753 2.150869 41 H 4.904290 7.144019 6.284314 9.742282 6.906674 42 H 7.650947 10.059195 9.629529 13.899846 10.611797 43 H 6.517623 8.772728 8.654748 13.586539 9.854592 44 H 3.356947 5.096319 4.951632 9.788307 6.059716 45 H 2.578877 3.930350 3.508482 8.030137 4.422939 46 H 2.771836 4.806117 4.202824 8.591124 5.103364 47 H 2.697481 4.501073 4.416806 9.468574 5.611787 48 H 3.440329 5.716495 5.412688 10.250207 6.538783 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407649 1.399661 0.000000 24 C 2.789119 2.426575 1.399112 0.000000 25 C 2.414312 2.789096 2.407619 1.386127 0.000000 26 C 8.006319 9.043039 8.998937 7.905630 6.703304 27 C 8.679774 9.582242 9.339058 8.133269 7.057889 28 C 10.062974 10.965578 10.699670 9.473772 8.422769 29 C 10.818808 11.821091 11.682087 10.511689 9.379207 30 C 10.293933 11.396721 11.420285 10.343994 9.121941 31 C 8.937360 10.064552 10.148233 9.122533 7.868107 32 H 7.952012 8.385231 8.109429 7.360748 6.872884 33 H 9.046233 10.004174 10.065834 9.180513 8.133348 34 H 5.092813 5.979293 5.819142 4.709924 3.527757 35 H 6.793320 8.061450 8.385819 7.534742 6.162459 36 H 2.942572 4.261890 5.272316 5.281325 4.281169 37 H 1.084411 2.133434 3.385716 3.873292 3.401892 38 H 2.146914 1.083868 2.157468 3.408322 3.872938 39 H 3.873092 3.408432 2.156911 1.083981 2.147664 40 H 3.395591 3.872650 3.390810 2.142500 1.083570 41 H 8.240182 9.027731 8.652600 7.394060 6.420502 42 H 11.896831 12.887979 12.720993 11.530964 10.420394 43 H 11.021285 12.176241 12.283189 11.253269 9.998490 44 H 6.997115 8.149430 8.469749 7.717638 6.493466 45 H 5.341379 6.428971 6.724630 6.024076 4.851155 46 H 6.462068 7.449228 7.319687 6.160001 4.928516 47 H 6.817071 7.974614 8.117563 7.145073 5.828737 48 H 7.844349 8.946535 8.938520 7.825141 6.543019 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405800 1.385321 0.000000 29 C 2.825144 2.428876 1.384968 0.000000 30 C 2.442993 2.785982 2.380800 1.390394 0.000000 31 C 1.394870 2.378967 2.720549 2.394031 1.384298 32 H 5.561981 5.495590 6.274179 7.041971 7.094941 33 H 3.048110 3.539548 3.914382 3.897612 3.446071 34 H 3.196845 3.609058 4.993428 5.876963 5.635034 35 H 2.758276 4.039980 4.998539 5.055522 4.099320 36 H 7.296829 8.316411 9.605188 10.031122 9.209131 37 H 8.304802 9.118942 10.487723 11.129147 10.479950 38 H 10.014375 10.598384 11.982584 12.807947 12.337853 39 H 8.132816 8.176054 9.463565 10.594317 10.568225 40 H 5.898812 6.138608 7.481796 8.487179 8.320948 41 H 2.145985 1.081634 2.146034 3.402909 3.867509 42 H 3.908123 3.404806 2.147619 1.083162 2.162274 43 H 3.410089 3.868880 3.377355 2.162253 1.083391 44 H 2.751977 3.991999 4.927421 4.986577 4.058063 45 H 3.461334 4.469254 5.690128 6.121474 5.430684 46 H 3.332381 3.678457 4.770904 5.476449 5.248637 47 H 4.010336 4.743121 5.667019 5.990358 5.426017 48 H 2.668838 3.205889 3.956898 4.271347 3.876170 31 32 33 34 35 31 C 0.000000 32 H 6.402704 0.000000 33 H 2.984516 4.162573 0.000000 34 H 4.434909 5.021200 4.936229 0.000000 35 H 2.823675 7.125733 4.719633 3.491913 0.000000 36 H 7.845659 8.831756 8.538959 5.237035 5.212230 37 H 9.101262 8.409904 9.218461 5.623311 6.806122 38 H 10.991070 9.131607 10.836221 7.000030 8.928266 39 H 9.423180 7.408651 9.460108 4.996336 8.072309 40 H 7.125089 6.520262 7.560550 2.753017 5.623817 41 H 3.366994 5.156553 4.121492 3.169277 4.522490 42 H 3.386796 7.800817 4.659640 6.930348 6.062851 43 H 2.135571 7.887653 3.963335 6.556622 4.572000 44 H 2.820909 5.160788 2.697739 3.633229 2.563432 45 H 4.113559 4.604320 3.797375 2.539295 3.069901 46 H 4.259129 7.388653 6.178325 2.649177 3.061381 47 H 4.433064 8.585792 6.758462 3.890676 2.512745 48 H 3.077186 7.833954 5.640260 3.744003 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726912 2.457517 0.000000 39 H 6.291709 4.957230 4.303253 0.000000 40 H 4.747336 4.297984 4.956499 2.472228 0.000000 41 H 8.219758 8.790868 10.066186 7.334342 5.456497 42 H 11.095056 12.212222 13.879334 11.572847 9.508675 43 H 9.718918 11.123577 13.085587 11.529919 9.239056 44 H 5.986497 7.000495 8.945720 8.242255 6.075686 45 H 4.835947 5.446958 7.241074 6.598662 4.560631 46 H 5.816970 6.899518 8.476202 6.381297 4.041158 47 H 5.393021 7.007482 8.908480 7.556146 5.157950 48 H 6.714293 8.125969 9.937058 8.086282 5.700606 41 42 43 44 45 41 H 0.000000 42 H 4.287853 0.000000 43 H 4.950491 2.518636 0.000000 44 H 4.474771 5.983499 4.537904 0.000000 45 H 4.538625 7.176629 6.087102 1.772031 0.000000 46 H 3.518025 6.436392 6.083112 4.762120 4.410815 47 H 4.911945 6.909894 6.006514 4.907663 4.852653 48 H 3.563816 5.172650 4.574447 4.424402 4.755951 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774568 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319471 0.0729778 0.0655436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4885181947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4460625930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000102 -0.000046 0.000029 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3636 726. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3662 3568. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 0.000000058 0.000000661 -0.000000567 2 9 -0.000001431 0.000000574 0.000004477 3 9 -0.000005427 0.000001289 0.000002216 4 8 -0.000002573 0.000003312 -0.000000046 5 7 0.000006094 -0.000003554 0.000000939 6 7 -0.000000074 -0.000005375 0.000004533 7 7 -0.000002492 -0.000002602 -0.000000828 8 7 0.000001893 -0.000002281 0.000000440 9 7 0.000002286 -0.000002710 -0.000000921 10 6 -0.000000641 -0.000000871 -0.000004000 11 6 0.000003690 0.000005875 -0.000003207 12 6 0.000002003 0.000003572 0.000001534 13 6 0.000003727 -0.000003490 0.000003829 14 6 -0.000000878 0.000000026 -0.000000909 15 6 -0.000002896 0.000001690 -0.000002111 16 6 -0.000002684 0.000004726 0.000005071 17 6 0.000001357 0.000003146 0.000003019 18 6 -0.000002197 -0.000000180 -0.000001247 19 6 -0.000006421 -0.000001695 -0.000003490 20 6 0.000002649 -0.000000471 -0.000002743 21 6 0.000000778 -0.000001987 0.000003373 22 6 0.000001113 -0.000000852 0.000000097 23 6 0.000002838 -0.000002293 -0.000000718 24 6 -0.000001296 -0.000001942 0.000000231 25 6 -0.000001136 -0.000000906 -0.000002378 26 6 0.000001027 -0.000000163 0.000000797 27 6 -0.000000137 -0.000000133 -0.000001394 28 6 0.000000431 0.000000090 -0.000006002 29 6 0.000001976 -0.000001319 0.000001411 30 6 0.000001174 0.000001684 0.000000432 31 6 -0.000001289 0.000002219 -0.000001313 32 1 0.000002611 -0.000003385 -0.000000368 33 1 0.000002443 -0.000000516 0.000000557 34 1 -0.000001909 0.000001507 -0.000001719 35 1 -0.000000816 0.000002787 -0.000000574 36 1 0.000000046 0.000001134 0.000000866 37 1 0.000000642 0.000000128 -0.000000166 38 1 0.000001006 -0.000001248 -0.000001237 39 1 -0.000000639 -0.000002268 -0.000001962 40 1 -0.000001378 -0.000001055 -0.000000034 41 1 -0.000001121 -0.000000241 -0.000000317 42 1 -0.000001036 0.000000506 0.000000951 43 1 -0.000000191 0.000001933 0.000001064 44 1 0.000001064 0.000000404 0.000000619 45 1 0.000001920 -0.000000583 -0.000000092 46 1 -0.000001197 0.000001231 0.000000776 47 1 -0.000001231 0.000002399 0.000000709 48 1 -0.000001739 0.000001227 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006421 RMS 0.000002230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006167 RMS 0.000001339 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 DE= 1.26D-09 DEPred=-1.07D-10 R=-1.18D+01 Trust test=-1.18D+01 RLast= 4.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00032 0.00193 0.00343 0.00362 Eigenvalues --- 0.00461 0.00499 0.00781 0.00843 0.01144 Eigenvalues --- 0.01261 0.01505 0.01725 0.01770 0.01872 Eigenvalues --- 0.01891 0.01936 0.01983 0.02084 0.02118 Eigenvalues --- 0.02167 0.02208 0.02214 0.02253 0.02315 Eigenvalues --- 0.02319 0.02404 0.02431 0.02565 0.02680 Eigenvalues --- 0.02960 0.02987 0.03320 0.03889 0.04303 Eigenvalues --- 0.04493 0.04867 0.04985 0.05108 0.05335 Eigenvalues --- 0.05458 0.05557 0.05740 0.06176 0.07275 Eigenvalues --- 0.07664 0.07856 0.08106 0.08666 0.09799 Eigenvalues --- 0.10790 0.11569 0.12435 0.13090 0.13298 Eigenvalues --- 0.13731 0.14361 0.14975 0.15219 0.15335 Eigenvalues --- 0.15749 0.15806 0.15889 0.15909 0.16262 Eigenvalues --- 0.16841 0.17336 0.18078 0.18822 0.19192 Eigenvalues --- 0.19994 0.20524 0.20908 0.21411 0.21953 Eigenvalues --- 0.22201 0.22475 0.22645 0.23456 0.23604 Eigenvalues --- 0.24082 0.24834 0.25099 0.26651 0.27116 Eigenvalues --- 0.27234 0.28178 0.28651 0.29321 0.30193 Eigenvalues --- 0.31331 0.32030 0.32829 0.33203 0.33945 Eigenvalues --- 0.34048 0.34268 0.34497 0.34736 0.34894 Eigenvalues --- 0.35233 0.35368 0.35451 0.35487 0.35539 Eigenvalues --- 0.35667 0.35696 0.35778 0.36378 0.36464 Eigenvalues --- 0.36690 0.37164 0.38321 0.39244 0.39384 Eigenvalues --- 0.40479 0.41160 0.42335 0.42863 0.43447 Eigenvalues --- 0.43820 0.45017 0.46056 0.46472 0.46844 Eigenvalues --- 0.47588 0.47971 0.48480 0.49555 0.50465 Eigenvalues --- 0.51059 0.52265 0.52754 0.54403 0.59281 Eigenvalues --- 0.61942 0.64060 1.26200 Eigenvalue 1 is 1.98D-11 Eigenvector: D7 D65 D63 D5 D6 1 0.26108 0.26038 0.25596 0.23752 0.22566 D67 D76 D66 D64 D75 1 0.22081 -0.19577 0.16120 0.15678 -0.14542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 170 169 168 167 166 RFO step: Lambda=-8.33658337D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03779 1.26634 0.33994 -0.39701 -0.24706 Iteration 1 RMS(Cart)= 0.00009368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27561 0.00000 -0.00001 -0.00001 -0.00002 3.27559 R2 3.24668 0.00000 0.00000 0.00000 0.00001 3.24668 R3 2.56003 0.00000 0.00001 0.00000 0.00000 2.56003 R4 2.54119 -0.00001 -0.00001 0.00000 -0.00001 2.54118 R5 2.65381 -0.00001 -0.00002 0.00000 -0.00002 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54029 0.00000 0.00001 0.00000 0.00001 2.54029 R9 2.73545 0.00000 -0.00001 0.00001 0.00000 2.73545 R10 2.49450 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49709 -0.00001 -0.00001 0.00000 -0.00001 2.49708 R13 2.46210 0.00000 0.00001 0.00000 0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00000 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00001 0.00000 0.00000 2.95526 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84680 0.00000 0.00001 0.00000 0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00001 2.78677 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64602 0.00000 0.00001 0.00000 0.00001 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63592 0.00000 0.00000 0.00001 0.00001 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 -0.00001 0.00000 -0.00001 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86094 0.00000 -0.00001 0.00000 0.00000 1.86093 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11268 0.00000 0.00000 0.00000 -0.00001 2.11267 A5 2.25583 0.00000 -0.00001 0.00000 0.00000 2.25583 A6 1.78830 0.00000 -0.00001 0.00000 -0.00001 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 0.00000 0.00000 0.00000 1.95775 A9 2.00903 0.00000 0.00001 0.00000 0.00000 2.00903 A10 2.12274 0.00000 -0.00001 0.00000 -0.00001 2.12274 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92896 0.00000 -0.00001 0.00000 -0.00001 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95452 0.00000 -0.00002 0.00000 -0.00001 1.95451 A16 1.90090 0.00000 0.00001 0.00000 0.00001 1.90091 A17 1.86003 0.00000 0.00000 -0.00001 -0.00001 1.86003 A18 1.93121 0.00000 0.00001 0.00000 0.00001 1.93122 A19 1.91788 0.00000 -0.00001 -0.00001 -0.00002 1.91786 A20 1.89717 0.00000 0.00001 0.00001 0.00001 1.89718 A21 1.91368 0.00000 -0.00001 0.00000 -0.00001 1.91366 A22 1.92943 0.00000 0.00001 0.00000 0.00001 1.92944 A23 1.86952 0.00000 0.00001 0.00000 0.00001 1.86953 A24 1.91508 0.00000 0.00001 0.00000 0.00001 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92751 0.00000 -0.00001 -0.00001 -0.00002 1.92749 A27 1.94404 0.00000 -0.00001 0.00000 -0.00001 1.94403 A28 1.92667 0.00000 -0.00001 0.00001 0.00000 1.92667 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91485 0.00000 0.00001 -0.00001 0.00001 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88990 0.00000 0.00001 0.00000 0.00001 1.88991 A33 1.92273 0.00000 -0.00001 0.00000 -0.00001 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92873 0.00000 0.00000 0.00001 0.00001 1.92875 A36 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14616 0.00000 0.00001 0.00000 0.00001 2.14617 A41 2.15219 0.00000 -0.00002 0.00000 -0.00002 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 -0.00001 2.10983 A44 2.24717 0.00000 0.00001 0.00000 0.00001 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09296 0.00000 0.00001 0.00000 0.00001 2.09297 A59 2.09835 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 -0.00001 2.09961 A63 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08521 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09916 0.00000 0.00001 0.00000 0.00001 2.09917 A67 2.13980 0.00000 -0.00001 0.00000 -0.00001 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00001 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 -0.00001 2.11870 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08383 0.00000 -0.00001 0.00000 -0.00001 2.08382 A82 2.05164 0.00000 0.00001 0.00000 0.00001 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00001 -0.00001 0.00000 3.14140 A85 3.14204 0.00000 -0.00004 0.00000 -0.00004 3.14200 D1 0.00020 0.00000 0.00002 0.00000 0.00002 0.00022 D2 3.12766 0.00000 0.00002 -0.00001 0.00001 3.12767 D3 0.00811 0.00000 -0.00002 0.00000 -0.00003 0.00808 D4 -3.11300 0.00000 0.00001 0.00000 0.00001 -3.11299 D5 1.26197 0.00000 0.00005 0.00004 0.00008 1.26205 D6 -0.85165 0.00000 0.00004 0.00004 0.00007 -0.85158 D7 -2.95256 0.00000 0.00005 0.00004 0.00008 -2.95248 D8 0.00516 0.00000 -0.00001 0.00000 -0.00001 0.00515 D9 3.08653 0.00000 0.00000 0.00000 0.00000 3.08653 D10 -0.00621 0.00000 0.00001 0.00001 0.00001 -0.00620 D11 -3.14043 0.00000 -0.00001 0.00000 -0.00001 -3.14044 D12 -3.08116 0.00000 -0.00001 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0.00002 -0.00011 0.30962 D68 -2.84734 0.00000 -0.00013 0.00002 -0.00012 -2.84746 D69 -0.01468 0.00000 0.00002 0.00001 0.00003 -0.01465 D70 3.13768 0.00000 0.00000 0.00002 0.00002 3.13770 D71 3.10437 0.00000 -0.00001 0.00000 -0.00001 3.10436 D72 -0.02646 0.00000 -0.00003 0.00001 -0.00002 -0.02647 D73 2.83205 0.00000 0.00002 0.00000 0.00002 2.83207 D74 -0.30738 0.00000 0.00002 0.00000 0.00002 -0.30737 D75 -0.32080 0.00000 0.00004 -0.00001 0.00003 -0.32077 D76 2.82295 0.00000 0.00004 -0.00002 0.00002 2.82298 D77 3.13243 0.00000 0.00003 0.00000 0.00002 3.13245 D78 -0.02778 0.00000 0.00002 -0.00001 0.00001 -0.02777 D79 -0.01131 0.00000 0.00003 0.00000 0.00003 -0.01128 D80 3.11166 0.00000 0.00002 0.00000 0.00001 3.11168 D81 -3.13607 0.00000 -0.00002 0.00000 -0.00002 -3.13609 D82 -0.00091 0.00000 -0.00001 0.00000 -0.00001 -0.00092 D83 0.00764 0.00000 -0.00002 0.00000 -0.00002 0.00761 D84 -3.14039 0.00000 -0.00001 0.00000 -0.00001 -3.14040 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13919 0.00000 -0.00001 -0.00001 -0.00002 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13811 0.00000 -0.00002 -0.00002 -0.00003 3.13807 D90 0.00049 0.00000 -0.00001 0.00000 -0.00001 0.00048 D91 0.00618 0.00000 -0.00002 -0.00001 -0.00003 0.00615 D92 -3.13143 0.00000 -0.00001 0.00001 -0.00001 -3.13144 D93 3.14146 0.00000 0.00002 0.00002 0.00004 3.14150 D94 0.00299 0.00000 0.00001 0.00002 0.00003 0.00302 D95 -0.00411 0.00000 0.00002 0.00000 0.00002 -0.00410 D96 3.14060 0.00000 0.00000 0.00000 0.00001 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13515 0.00000 -0.00001 0.00000 -0.00001 -3.13516 D99 3.13845 0.00000 0.00001 0.00000 0.00001 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10953 0.00000 -0.00002 -0.00001 -0.00003 -3.10957 D102 0.02707 0.00000 -0.00002 -0.00001 -0.00003 0.02704 D103 0.00171 0.00000 -0.00001 -0.00001 -0.00001 0.00170 D104 3.13832 0.00000 -0.00001 0.00000 -0.00001 3.13831 D105 -0.02231 0.00000 0.00001 0.00001 0.00002 -0.02229 D106 3.10855 0.00000 0.00002 0.00002 0.00004 3.10859 D107 -3.13280 0.00000 0.00000 0.00001 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13925 0.00000 -0.00001 0.00000 -0.00001 3.13925 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 0.00269 0.00000 -0.00001 -0.00001 -0.00001 0.00268 D112 -3.13694 0.00000 0.00001 -0.00001 0.00000 -3.13695 D113 -3.14048 0.00000 0.00001 0.00000 0.00002 -3.14046 D114 0.00052 0.00000 0.00001 0.00000 0.00002 0.00054 D115 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D116 3.14014 0.00000 0.00000 0.00001 0.00001 3.14015 D117 0.00068 0.00000 -0.00001 0.00000 -0.00001 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 -0.00001 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13179 0.00000 0.00001 0.00000 0.00001 3.13180 D122 0.00074 0.00000 0.00000 -0.00001 0.00000 0.00073 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.195732D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992877 7.927192 6.676590 2 9 0 -2.008196 10.812014 2.835820 3 9 0 2.410573 9.471128 -0.001327 4 8 0 1.072986 8.393604 4.469787 5 7 0 1.117591 11.168673 5.085052 6 7 0 2.150468 10.905449 5.917327 7 7 0 2.702131 12.547904 4.464204 8 7 0 -0.511174 7.358256 6.486020 9 7 0 3.789590 4.282782 11.979391 10 6 0 3.071550 11.757066 5.506408 11 6 0 1.466731 12.143166 4.227429 12 6 0 -0.104976 10.395935 5.144838 13 6 0 -0.064640 9.168970 4.192747 14 6 0 -1.365113 8.319023 4.371663 15 6 0 -1.373253 7.103746 3.433128 16 6 0 -1.499120 7.858978 5.799893 17 6 0 -2.209195 7.235559 8.040134 18 6 0 -0.890793 7.007283 7.765123 19 6 0 2.997887 4.745125 11.269004 20 6 0 0.109874 6.429483 8.681383 21 6 0 -0.108347 6.398987 10.064158 22 6 0 0.832835 5.844309 10.916444 23 6 0 2.017657 5.316991 10.389964 24 6 0 2.251560 5.349827 9.010934 25 6 0 1.300940 5.903326 8.167542 26 6 0 0.061707 9.652654 2.750724 27 6 0 1.187170 9.326264 1.996205 28 6 0 1.312044 9.800820 0.700704 29 6 0 0.351314 10.601290 0.105420 30 6 0 -0.777161 10.933112 0.846795 31 6 0 -0.900394 10.457896 2.141114 32 1 0 4.041889 11.814055 5.979023 33 1 0 0.798942 12.522206 3.467280 34 1 0 0.906319 7.948057 5.319917 35 1 0 -2.219934 8.956363 4.135351 36 1 0 -2.757691 7.021844 8.945334 37 1 0 -1.011617 6.826104 10.485612 38 1 0 0.658213 5.826161 11.985998 39 1 0 3.170459 4.941525 8.606050 40 1 0 1.475921 5.925128 7.098417 41 1 0 1.960842 8.706580 2.429048 42 1 0 0.483595 10.955108 -0.909741 43 1 0 -1.560791 11.556263 0.432857 44 1 0 -0.945913 11.045342 4.899800 45 1 0 -0.211053 10.061077 6.177033 46 1 0 -0.493676 6.482406 3.614196 47 1 0 -2.269508 6.501866 3.599633 48 1 0 -1.364727 7.426107 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903397 0.000000 3 F 8.727863 5.419677 0.000000 4 O 4.649599 4.244083 4.789682 0.000000 5 N 5.471393 3.867402 5.515859 2.842806 0.000000 6 N 5.991702 5.176766 6.095522 3.092847 1.352332 7 N 7.660206 5.277512 5.430702 4.462325 2.190547 8 N 2.553205 5.243422 7.422027 2.765267 4.374341 9 N 9.348972 12.643183 13.128527 8.981812 10.103810 10 C 7.267361 5.816269 5.999795 4.047433 2.083675 11 C 6.607642 3.972865 5.090481 3.777960 1.344266 12 C 4.096454 3.021081 5.802264 2.419218 1.447539 13 C 4.035599 2.884138 4.879368 1.404328 2.488512 14 C 2.848831 2.997894 5.891196 2.441213 3.846199 15 C 3.717700 3.809354 5.631813 2.953385 5.045472 16 C 1.733367 4.214891 7.179058 2.944612 4.279282 17 C 1.718070 6.317936 9.539660 4.986097 5.938805 18 C 2.539664 6.326341 8.791319 4.078916 5.341681 19 C 8.191769 11.531982 12.235211 7.952735 9.112560 20 C 3.986150 7.606799 9.483368 4.745829 6.033988 21 C 4.704417 8.679464 10.821136 6.055661 7.003165 22 C 6.078720 9.901819 11.612096 6.936567 7.901586 23 C 6.760751 10.171915 11.197775 6.738431 7.949491 24 C 6.292542 9.279711 9.911168 5.592462 7.110373 25 C 4.975524 7.966985 8.982812 4.463949 6.104035 26 C 5.264991 2.373996 3.622693 2.358616 2.976960 27 C 6.429324 3.622537 2.346877 2.646035 3.597261 28 C 7.599608 4.074952 1.344734 4.030309 4.596884 29 C 7.843131 3.614800 2.351427 4.943925 5.070093 30 C 6.923255 2.342292 3.608096 4.795645 4.648483 31 C 5.599419 1.354712 4.065250 3.684867 3.639264 32 H 8.067357 6.891107 6.626846 4.774062 3.125256 33 H 6.766958 3.347167 4.892613 4.257402 2.133254 34 H 4.128527 4.781986 5.735692 0.974172 3.236072 35 H 2.848602 2.275314 6.230463 3.357360 4.115255 36 H 2.454010 7.228643 10.618507 6.048664 6.864094 37 H 4.432430 8.683315 11.343871 6.556887 7.249654 38 H 6.777507 10.756125 12.651186 7.953442 8.739366 39 H 7.115036 9.725053 9.756108 5.781428 7.442383 40 H 4.914911 7.361417 7.990873 3.628420 5.628215 41 H 6.571788 4.511273 2.587182 2.247411 3.718512 42 H 8.877306 4.500970 2.596278 5.987321 6.032006 43 H 7.362420 2.555056 4.506444 5.765067 5.382088 44 H 4.131574 2.333002 6.145339 3.360443 2.075471 45 H 3.541408 3.867471 6.737439 2.709965 2.045602 46 H 4.208524 4.652434 5.517166 2.615176 5.169206 47 H 3.467346 4.385096 6.609583 3.938034 5.954662 48 H 4.613111 3.475282 4.914389 3.347528 5.237796 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471054 6.430047 0.000000 9 N 9.126613 11.223762 7.624450 0.000000 10 C 1.320037 1.359443 5.757176 9.913627 0.000000 11 C 2.203450 1.321397 5.648778 11.281587 2.088134 12 C 2.437903 3.601955 3.345334 9.962399 3.474727 13 C 3.300945 4.375603 2.955871 9.968036 4.273129 14 C 4.630117 5.868089 2.474428 10.036919 5.726409 15 C 5.748112 6.878279 3.182468 10.375519 6.760780 16 C 4.755446 6.435884 1.302893 8.885146 6.014337 17 C 6.081206 8.070280 2.305126 7.760287 7.399329 18 C 5.278193 7.382659 1.379637 6.862139 6.585013 19 C 8.204155 10.357419 6.482199 1.159829 9.076357 20 C 5.642544 7.870163 2.463318 5.387532 6.872782 21 C 6.527377 8.778807 3.726330 4.831186 7.719705 22 C 7.234809 9.490197 4.871042 3.508650 8.321119 23 C 7.159119 9.373860 5.079619 2.595306 8.150729 24 C 6.359682 8.525730 4.247550 3.509395 7.348932 25 C 5.550351 7.734886 2.868465 4.832157 6.669555 26 C 3.994970 4.276718 4.420960 11.309329 4.591459 27 C 4.335546 4.331869 5.188050 11.483610 4.667034 28 C 5.397806 4.862381 6.539122 12.798271 5.478828 29 C 6.091611 5.321151 7.209245 13.882956 6.156799 30 C 5.855089 5.272445 6.682155 13.748338 6.099465 31 C 4.875228 4.768969 5.351399 12.526758 5.365574 32 H 2.099249 2.151317 6.390741 9.632660 1.080820 33 H 3.231602 2.148638 6.123363 12.218351 3.147734 34 H 3.263582 5.011564 1.927939 8.129950 4.385379 35 H 5.106348 6.101969 3.316542 10.930951 6.141949 36 H 6.952786 8.968139 3.347871 7.718475 8.260060 37 H 6.892682 9.098806 4.065755 5.634843 8.110432 38 H 8.053246 10.292561 5.827911 3.491072 9.109606 39 H 6.621027 8.673593 4.887692 3.492377 7.487934 40 H 5.162711 7.232139 2.525358 5.645730 6.252362 41 H 4.127841 4.409891 4.938406 10.682853 4.473173 42 H 7.027787 6.028116 8.283972 14.885539 6.964741 43 H 6.654052 5.950429 7.440815 14.657849 6.873123 44 H 3.262286 3.969340 4.037288 10.875561 4.124868 45 H 2.521347 4.195799 2.736929 9.113791 3.755210 46 H 5.644396 6.908397 3.002464 9.652005 6.641787 47 H 6.655782 7.875230 3.486599 10.576263 7.731741 48 H 6.075173 6.861223 4.185013 11.331937 6.939211 11 12 13 14 15 11 C 0.000000 12 C 2.522839 0.000000 13 C 3.345465 1.553559 0.000000 14 C 4.760694 2.549374 1.563857 0.000000 15 C 5.838850 3.921350 2.560203 1.535517 0.000000 16 C 5.442718 2.967977 2.521256 1.506467 2.487528 17 C 7.220371 4.774773 4.810362 3.917149 4.684088 18 C 6.667120 4.355040 4.256441 3.668953 4.359846 19 C 10.327595 8.891840 8.889482 8.909649 9.277441 20 C 7.370545 5.318463 5.261473 4.931494 5.495314 21 C 8.339296 6.338400 6.492163 6.137630 6.787284 22 C 9.209796 7.410008 7.554266 7.334122 7.902723 23 C 9.212873 7.603460 7.588096 7.528299 7.942817 24 C 8.345497 6.779614 6.570051 6.589332 6.879493 25 C 7.381570 5.594361 5.322427 5.229927 5.568392 26 C 3.218290 2.512375 1.526219 2.538076 3.003617 27 C 3.604365 3.567594 2.533095 3.629254 3.682405 28 C 4.236544 4.702386 3.806423 4.778999 4.685207 29 C 4.540098 5.064198 4.350954 5.133779 5.126460 30 C 4.234143 4.383328 3.849062 4.427622 4.659237 31 C 3.577167 3.107875 2.563009 3.125074 3.625358 32 H 3.131747 4.461325 5.201043 6.635852 7.615272 33 H 1.080481 2.855223 3.537834 4.813293 5.837749 34 H 4.371101 2.654332 1.924553 2.489219 3.077220 35 H 4.873980 2.750360 2.166514 1.092136 2.154570 36 H 8.144464 5.732814 5.869391 4.953829 5.683995 37 H 8.577773 6.487646 6.781293 6.303502 7.067205 38 H 10.037612 8.262371 8.510679 8.263554 8.883168 39 H 8.598758 7.242862 6.914795 7.064626 7.216622 40 H 6.848843 5.128725 4.619389 4.608405 4.789705 41 H 3.910044 3.807498 2.725256 3.871167 3.833203 42 H 5.363632 6.108766 5.433805 6.185458 6.094373 43 H 4.889695 5.066411 4.698341 5.102176 5.372309 44 H 2.734621 1.090389 2.190282 2.808464 4.227283 45 H 3.309231 1.090325 2.180523 2.761515 4.198277 46 H 6.021914 4.220149 2.781442 2.169406 1.092019 47 H 6.795430 4.715574 3.510936 2.171640 1.092363 48 H 5.800486 4.242469 2.824777 2.173965 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431365 0.000000 18 C 2.226561 1.365989 0.000000 19 C 7.735007 6.613741 5.702313 0.000000 20 C 3.596568 2.537526 1.474693 4.227702 0.000000 21 C 4.716967 3.034812 2.503559 3.719625 1.400220 22 C 5.972939 4.411653 3.775477 2.453560 2.420868 23 C 6.316500 5.202777 4.266844 1.435476 2.792226 24 C 5.538431 4.939309 3.764782 2.453884 2.420967 25 C 4.155799 3.756611 2.486836 3.720232 1.399825 26 C 3.866638 6.243173 5.748864 10.259926 6.750101 27 C 4.882329 7.241231 6.555610 10.500016 7.365019 28 C 6.138007 8.535041 7.909637 11.836008 8.746563 29 C 6.585698 8.991332 8.551653 12.881174 9.539885 30 C 5.874070 8.213814 7.955395 12.695062 9.080213 31 C 4.527639 6.847982 6.598205 11.452106 7.747507 32 H 6.810103 8.017909 7.115235 8.890647 7.194241 33 H 5.698059 7.609765 7.193125 11.233221 8.048786 34 H 2.454476 4.196864 3.177059 7.072840 3.773572 35 H 2.120030 4.267155 4.329062 9.790260 5.699081 36 H 3.489784 1.079772 2.208714 6.611322 2.939981 37 H 4.822908 2.753581 2.729191 4.584790 2.161086 38 H 6.859616 5.077231 4.648683 2.675218 3.403698 39 H 6.179888 5.875673 4.633388 2.675758 3.403950 40 H 3.778466 4.022951 2.686427 4.593755 2.150869 41 H 4.904321 7.144047 6.284356 9.742351 6.906732 42 H 7.650907 10.059147 9.629514 13.899906 10.611814 43 H 6.517576 8.772661 8.654724 13.586583 9.854601 44 H 3.356951 5.096276 4.951670 9.788415 6.059803 45 H 2.578874 3.930302 3.508523 8.030243 4.423034 46 H 2.771848 4.806160 4.202784 8.590998 5.103278 47 H 2.697480 4.501110 4.416742 9.468413 5.611673 48 H 3.440345 5.716528 5.412667 10.250123 6.538734 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789117 2.426573 1.399111 0.000000 25 C 2.414316 2.789098 2.407620 1.386128 0.000000 26 C 8.006346 9.043069 8.998983 7.905694 6.703363 27 C 8.679815 9.582287 9.339121 8.133351 7.057964 28 C 10.063014 10.965626 10.699737 9.473856 8.422841 29 C 10.818831 11.821124 11.682139 10.511755 9.379257 30 C 10.293948 11.396746 11.420328 10.344051 9.121983 31 C 8.937377 10.064576 10.148274 9.122588 7.868152 32 H 7.952091 8.385345 8.109609 7.360978 6.873073 33 H 9.046313 10.004274 10.065980 9.180698 8.133513 34 H 5.092837 5.979320 5.819189 4.709998 3.527835 35 H 6.793358 8.061482 8.385845 7.534764 6.162479 36 H 2.942574 4.261894 5.272327 5.281339 4.281183 37 H 1.084411 2.133434 3.385716 3.873291 3.401894 38 H 2.146908 1.083867 2.157467 3.408321 3.872939 39 H 3.873092 3.408434 2.156914 1.083982 2.147662 40 H 3.395594 3.872650 3.390810 2.142500 1.083569 41 H 8.240232 9.027784 8.652672 7.394155 6.420593 42 H 11.896852 12.888013 12.721048 11.531031 10.420443 43 H 11.021299 12.176266 12.283232 11.253323 9.998527 44 H 6.997194 8.149521 8.469868 7.717781 6.493598 45 H 5.341459 6.429063 6.724752 6.024228 4.851303 46 H 6.462000 7.449136 7.319564 6.159857 4.928381 47 H 6.816985 7.974499 8.117408 7.144888 5.828562 48 H 7.844315 8.946481 8.938442 7.825049 6.542935 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405801 1.385323 0.000000 29 C 2.825141 2.428871 1.384962 0.000000 30 C 2.442994 2.785983 2.380800 1.390395 0.000000 31 C 1.394875 2.378973 2.720553 2.394031 1.384296 32 H 5.561962 5.495577 6.274220 7.042043 7.095004 33 H 3.048163 3.539608 3.914481 3.897742 3.446195 34 H 3.196838 3.609071 4.993443 5.876960 5.635022 35 H 2.758241 4.039942 4.998477 5.055437 4.099235 36 H 7.296805 8.316411 9.605174 10.031073 9.209063 37 H 8.304811 9.118963 10.487743 11.129151 10.479946 38 H 10.014397 10.598419 11.982624 12.807974 12.337872 39 H 8.132890 8.176149 9.463664 10.594396 10.568294 40 H 5.898888 6.138703 7.481883 8.487240 8.321001 41 H 2.145984 1.081633 2.146037 3.402905 3.867510 42 H 3.908118 3.404802 2.147613 1.083161 2.162270 43 H 3.410093 3.868882 3.377352 2.162252 1.083392 44 H 2.751982 3.992009 4.927435 4.986588 4.058068 45 H 3.461329 4.469262 5.690144 6.121485 5.430687 46 H 3.332342 3.678406 4.770841 5.476379 5.248586 47 H 4.010321 4.743083 5.666957 5.990285 5.425970 48 H 2.668836 3.205852 3.956831 4.271273 3.876127 31 32 33 34 35 31 C 0.000000 32 H 6.402725 0.000000 33 H 2.984600 4.162576 0.000000 34 H 4.434895 5.021171 4.936257 0.000000 35 H 2.823609 7.125725 4.719658 3.491896 0.000000 36 H 7.845599 8.831680 8.538893 5.237031 5.212244 37 H 9.101260 8.409929 9.218497 5.623314 6.806162 38 H 10.991086 9.131697 10.836300 7.000045 8.928301 39 H 9.423247 7.408935 9.460326 4.996421 8.072323 40 H 7.125147 6.520483 7.560747 2.753135 5.623832 41 H 3.366999 5.156499 4.121522 3.169306 4.522471 42 H 3.386792 7.800918 4.659780 6.930346 6.062755 43 H 2.135574 7.887740 3.963472 6.556610 4.571915 44 H 2.820907 5.160797 2.697733 3.633241 2.563463 45 H 4.113551 4.604309 3.797369 2.539295 3.069929 46 H 4.259097 7.388521 6.178319 2.649076 3.061377 47 H 4.433049 8.585720 6.758506 3.890595 2.512769 48 H 3.077184 7.833901 5.640321 3.743957 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726912 2.457515 0.000000 39 H 6.291725 4.957232 4.303256 0.000000 40 H 4.747352 4.297986 4.956499 2.472224 0.000000 41 H 8.219786 8.790900 10.066228 7.334450 5.456614 42 H 11.094999 12.212223 13.879362 11.572929 9.508734 43 H 9.718837 11.123572 13.085607 11.529985 9.239101 44 H 5.986436 7.000541 8.945797 8.242414 6.075837 45 H 4.835886 5.446999 7.241147 6.598829 4.560800 46 H 5.817026 6.899474 8.476118 6.381128 4.040998 47 H 5.393072 7.007433 8.908381 7.555932 5.157747 48 H 6.714333 8.125954 9.937012 8.086167 5.700507 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950493 2.518626 0.000000 44 H 4.474779 5.983511 4.537917 0.000000 45 H 4.538632 7.176642 6.087112 1.772039 0.000000 46 H 3.517980 6.436313 6.083065 4.762109 4.410770 47 H 4.911914 6.909805 6.006470 4.907699 4.852650 48 H 3.563788 5.172560 4.574409 4.424442 4.755961 46 47 48 46 H 0.000000 47 H 1.775998 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319485 0.0729767 0.0655435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4863583546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4439028937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000130 0.000039 -0.000020 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3667 3559. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3667 3559. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 -0.000001276 0.000002080 0.000002846 2 9 -0.000000498 0.000001842 0.000001404 3 9 -0.000000873 -0.000000808 -0.000000865 4 8 -0.000000185 -0.000001197 -0.000001424 5 7 -0.000000249 -0.000001938 0.000000470 6 7 0.000001906 -0.000000929 -0.000000171 7 7 0.000002533 -0.000000855 -0.000000280 8 7 0.000001046 -0.000000150 -0.000002080 9 7 0.000001588 -0.000003978 -0.000000924 10 6 0.000001441 -0.000002120 -0.000000868 11 6 0.000002101 -0.000000579 -0.000000608 12 6 0.000003380 0.000000837 0.000001820 13 6 0.000000297 0.000001445 0.000000605 14 6 -0.000002425 -0.000000271 -0.000000992 15 6 -0.000002296 0.000001552 0.000000604 16 6 0.000002586 0.000002003 0.000000099 17 6 -0.000000227 0.000001148 0.000000194 18 6 -0.000001024 -0.000000059 0.000002232 19 6 -0.000000958 -0.000002727 -0.000001696 20 6 -0.000000861 -0.000000152 -0.000001107 21 6 -0.000000398 0.000000548 -0.000001630 22 6 0.000000323 -0.000001071 0.000001141 23 6 -0.000000029 -0.000000864 -0.000001915 24 6 0.000000529 -0.000002545 -0.000001358 25 6 -0.000001404 -0.000000310 -0.000001026 26 6 -0.000000572 0.000001907 -0.000000535 27 6 -0.000002229 0.000000275 0.000000461 28 6 0.000000435 -0.000000761 -0.000000496 29 6 -0.000002640 0.000001948 0.000000346 30 6 -0.000000393 0.000001922 0.000000373 31 6 0.000001478 -0.000000579 0.000000913 32 1 0.000001372 -0.000002442 -0.000001183 33 1 0.000001647 0.000000228 0.000000414 34 1 -0.000000523 0.000000271 0.000000193 35 1 -0.000000004 0.000001482 0.000001098 36 1 0.000000592 0.000001147 0.000001085 37 1 0.000001274 -0.000000146 -0.000000117 38 1 0.000001216 -0.000001437 -0.000000817 39 1 -0.000001408 -0.000001966 -0.000000947 40 1 -0.000001322 -0.000000749 -0.000000894 41 1 -0.000000770 -0.000000846 -0.000000241 42 1 -0.000000439 0.000000899 -0.000000038 43 1 0.000000178 0.000001795 0.000001651 44 1 0.000001471 0.000000976 0.000001267 45 1 0.000000490 0.000000412 0.000000746 46 1 -0.000001374 0.000000398 0.000000044 47 1 -0.000001793 0.000002263 0.000000751 48 1 -0.000001708 0.000002102 0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003978 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002411 RMS 0.000000541 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 DE= -9.25D-10 DEPred=-1.20D-09 R= 7.73D-01 Trust test= 7.73D-01 RLast= 3.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00078 0.00264 0.00449 0.00532 Eigenvalues --- 0.00604 0.00813 0.00937 0.00984 0.01222 Eigenvalues --- 0.01575 0.01613 0.01721 0.01763 0.01838 Eigenvalues --- 0.01949 0.02000 0.02036 0.02058 0.02145 Eigenvalues --- 0.02162 0.02213 0.02223 0.02271 0.02297 Eigenvalues --- 0.02347 0.02418 0.02502 0.02695 0.02732 Eigenvalues --- 0.02987 0.03120 0.03522 0.03848 0.04328 Eigenvalues --- 0.04420 0.04891 0.04935 0.05273 0.05378 Eigenvalues --- 0.05531 0.05584 0.05800 0.06295 0.07121 Eigenvalues --- 0.07812 0.07943 0.08093 0.08538 0.09124 Eigenvalues --- 0.10825 0.11544 0.12564 0.13366 0.13599 Eigenvalues --- 0.14108 0.14916 0.15170 0.15289 0.15437 Eigenvalues --- 0.15630 0.15792 0.15902 0.15938 0.16116 Eigenvalues --- 0.16546 0.18158 0.18622 0.19452 0.19738 Eigenvalues --- 0.20169 0.20746 0.21380 0.21686 0.22062 Eigenvalues --- 0.22240 0.22628 0.22885 0.23498 0.23905 Eigenvalues --- 0.24830 0.24933 0.25533 0.26808 0.27464 Eigenvalues --- 0.28044 0.28839 0.29338 0.30126 0.31134 Eigenvalues --- 0.31481 0.32546 0.32690 0.33708 0.33959 Eigenvalues --- 0.34237 0.34406 0.34689 0.35014 0.35063 Eigenvalues --- 0.35347 0.35424 0.35511 0.35599 0.35615 Eigenvalues --- 0.35686 0.35853 0.36220 0.36648 0.36717 Eigenvalues --- 0.37425 0.37583 0.38548 0.39404 0.39800 Eigenvalues --- 0.40641 0.41422 0.42617 0.43748 0.44019 Eigenvalues --- 0.44213 0.44947 0.46413 0.46819 0.47142 Eigenvalues --- 0.47838 0.48604 0.49159 0.50011 0.50313 Eigenvalues --- 0.50775 0.51845 0.52345 0.54224 0.59000 Eigenvalues --- 0.61678 0.64981 1.27107 Eigenvalue 1 is 2.10D-10 Eigenvector: D31 D37 D7 D6 D30 1 0.27157 0.25360 0.25112 0.23549 0.22671 D34 D36 D5 D32 D38 1 0.21649 0.20874 0.20529 0.19281 0.17484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 171 170 169 168 167 RFO step: Lambda=-1.42035827D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03906 0.03654 0.47780 0.47731 -0.03072 Iteration 1 RMS(Cart)= 0.00007277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00001 0.00000 0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 -0.00001 0.00000 2.54117 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 -0.00001 0.00001 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49450 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00001 0.00001 0.00002 2.95528 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90170 R24 2.84681 0.00000 0.00000 -0.00001 -0.00001 2.84680 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06383 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 -0.00001 -0.00001 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 0.00000 0.00000 -0.00001 2.78676 R32 2.71266 0.00000 0.00000 -0.00001 0.00000 2.71265 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64602 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 -0.00001 0.00001 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 -0.00001 1.56327 A2 1.86093 0.00000 0.00000 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0.00001 0.00002 -0.00871 D124 -3.13979 0.00000 0.00001 0.00001 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-2.599784D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927208 6.676593 2 9 0 -2.008231 10.811993 2.835782 3 9 0 2.410622 9.471170 -0.001273 4 8 0 1.072929 8.393557 4.469765 5 7 0 1.117577 11.168610 5.085088 6 7 0 2.150422 10.905332 5.917389 7 7 0 2.702190 12.547786 4.464304 8 7 0 -0.511212 7.358218 6.485988 9 7 0 3.789704 4.282942 11.979326 10 6 0 3.071545 11.756923 5.506515 11 6 0 1.466782 12.143101 4.227487 12 6 0 -0.105007 10.395898 5.144841 13 6 0 -0.064685 9.168943 4.192735 14 6 0 -1.365165 8.318988 4.371641 15 6 0 -1.373296 7.103716 3.433106 16 6 0 -1.499159 7.858952 5.799871 17 6 0 -2.209210 7.235586 8.040133 18 6 0 -0.890820 7.007279 7.765109 19 6 0 2.997967 4.745250 11.268951 20 6 0 0.109865 6.429503 8.681357 21 6 0 -0.108325 6.399029 10.064132 22 6 0 0.832888 5.844394 10.916418 23 6 0 2.017708 5.317085 10.389927 24 6 0 2.251576 5.349887 9.010888 25 6 0 1.300926 5.903350 8.167505 26 6 0 0.061688 9.652651 2.750721 27 6 0 1.187171 9.326277 1.996222 28 6 0 1.312078 9.800853 0.700734 29 6 0 0.351359 10.601332 0.105441 30 6 0 -0.777137 10.933138 0.846792 31 6 0 -0.900404 10.457896 2.141101 32 1 0 4.041869 11.813872 5.979165 33 1 0 0.799028 12.522182 3.467331 34 1 0 0.906277 7.948048 5.319919 35 1 0 -2.219985 8.956321 4.135324 36 1 0 -2.757695 7.021897 8.945345 37 1 0 -1.011596 6.826131 10.485596 38 1 0 0.658294 5.826270 11.985976 39 1 0 3.170471 4.941587 8.605997 40 1 0 1.475875 5.925117 7.098375 41 1 0 1.960833 8.706590 2.429079 42 1 0 0.483674 10.955174 -0.909708 43 1 0 -1.560756 11.556304 0.432853 44 1 0 -0.945928 11.045324 4.899797 45 1 0 -0.211117 10.061031 6.177032 46 1 0 -0.493729 6.482363 3.614178 47 1 0 -2.269563 6.501848 3.599588 48 1 0 -1.364751 7.426101 2.389523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903407 0.000000 3 F 8.727878 5.419681 0.000000 4 O 4.649581 4.244087 4.789661 0.000000 5 N 5.471350 3.867457 5.515826 2.842804 0.000000 6 N 5.991616 5.176814 6.095497 3.092834 1.352335 7 N 7.660164 5.277605 5.430650 4.462302 2.190547 8 N 2.553213 5.243436 7.422010 2.765245 4.374307 9 N 9.348983 12.643138 13.128379 8.981733 10.103624 10 C 7.267283 5.816342 5.999768 4.047413 2.083676 11 C 6.607626 3.972959 5.090428 3.777949 1.344267 12 C 4.096422 3.021117 5.802241 2.419221 1.447538 13 C 4.035586 2.884147 4.879363 1.404326 2.488515 14 C 2.848833 2.997910 5.891219 2.441206 3.846213 15 C 3.717727 3.809364 5.631859 2.953365 5.045479 16 C 1.733375 4.214905 7.179060 2.944592 4.279259 17 C 1.718070 6.317938 9.539648 4.986066 5.938727 18 C 2.539668 6.326350 8.791300 4.078892 5.341614 19 C 8.191776 11.531944 12.235083 7.952663 9.112387 20 C 3.986151 7.606792 9.483316 4.745788 6.033885 21 C 4.704421 8.679455 10.821069 6.055613 7.003044 22 C 6.078729 9.901801 11.612008 6.936511 7.901439 23 C 6.760760 10.171888 11.197671 6.738368 7.949333 24 C 6.292546 9.279681 9.911071 5.592400 7.110232 25 C 4.975523 7.966966 8.982744 4.463899 6.103923 26 C 5.264996 2.374000 3.622692 2.358609 2.976961 27 C 6.429334 3.622541 2.346873 2.646022 3.597239 28 C 7.599628 4.074958 1.344731 4.030294 4.596863 29 C 7.843157 3.614804 2.351429 4.943911 5.070087 30 C 6.923283 2.342296 3.608098 4.795639 4.648499 31 C 5.599433 1.354713 4.065253 3.684863 3.639288 32 H 8.067259 6.891177 6.626829 4.774040 3.125256 33 H 6.766974 3.347283 4.892558 4.257398 2.133252 34 H 4.128517 4.781994 5.735681 0.974173 3.236018 35 H 2.848602 2.275338 6.230491 3.357356 4.115288 36 H 2.454007 7.228643 10.618494 6.048632 6.864004 37 H 4.432435 8.683319 11.343819 6.556851 7.249551 38 H 6.777520 10.756107 12.651090 7.953384 8.739210 39 H 7.115039 9.725018 9.756002 5.781366 7.442243 40 H 4.914905 7.361402 7.990822 3.628381 5.628136 41 H 6.571786 4.511274 2.587181 2.247390 3.718468 42 H 8.877341 4.500976 2.596276 5.987306 6.031995 43 H 7.362451 2.555054 4.506450 5.765060 5.382106 44 H 4.131559 2.333042 6.145314 3.360444 2.075473 45 H 3.541345 3.867494 6.737426 2.709982 2.045606 46 H 4.208546 4.652452 5.517219 2.615169 5.169216 47 H 3.467396 4.385093 6.609629 3.938022 5.954670 48 H 4.613131 3.475267 4.914433 3.347485 5.237785 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.470975 6.429990 0.000000 9 N 9.126356 11.223453 7.624433 0.000000 10 C 1.320035 1.359446 5.757093 9.913295 0.000000 11 C 2.203453 1.321395 5.648751 11.281359 2.088135 12 C 2.437891 3.601958 3.345322 9.962288 3.474720 13 C 3.300936 4.375606 2.955861 9.967964 4.273125 14 C 4.630104 5.868108 2.474425 10.036893 5.726406 15 C 5.748090 6.878288 3.182459 10.375510 6.760767 16 C 4.755385 6.435856 1.302892 8.885133 6.014281 17 C 6.081074 8.070184 2.305125 7.760304 7.399194 18 C 5.278071 7.382564 1.379641 6.862139 6.584884 19 C 8.203911 10.357137 6.482182 1.159831 9.076048 20 C 5.642378 7.870011 2.463309 5.387536 6.872596 21 C 6.527188 8.778626 3.726323 4.831193 7.719487 22 C 7.234589 9.489970 4.871035 3.508656 8.320855 23 C 7.158890 9.373610 5.079607 2.595305 8.150447 24 C 6.359476 8.525505 4.247530 3.509392 7.348679 25 C 5.550179 7.734712 2.868447 4.832155 6.669353 26 C 3.994972 4.276730 4.420956 11.309245 4.591470 27 C 4.335530 4.331839 5.188040 11.483500 4.667019 28 C 5.397795 4.862357 6.539114 12.798149 5.478821 29 C 6.091617 5.321163 7.209244 13.882846 6.156818 30 C 5.855112 5.272494 6.682163 13.748253 6.099508 31 C 4.875253 4.769024 5.351403 12.526685 5.365619 32 H 2.099246 2.151319 6.390640 9.632260 1.080819 33 H 3.231602 2.148635 6.123360 12.218153 3.147733 34 H 3.263494 5.011484 1.927924 8.129874 4.385286 35 H 5.106355 6.102021 3.316543 10.930929 6.141973 36 H 6.952639 8.968028 3.347870 7.718506 8.259907 37 H 6.892514 9.098654 4.065756 5.634849 8.110240 38 H 8.053015 10.292319 5.827906 3.491079 9.109327 39 H 6.620828 8.673359 4.887672 3.492365 7.487681 40 H 5.162584 7.232006 2.525334 5.645726 6.252211 41 H 4.127798 4.409822 4.938383 10.682726 4.473122 42 H 7.027787 6.028120 8.283973 14.885419 6.964754 43 H 6.654077 5.950491 7.440827 14.657771 6.873173 44 H 3.262281 3.969359 4.037292 10.875466 4.124873 45 H 2.521334 4.195801 2.736915 9.113698 3.755198 46 H 5.644375 6.908398 3.002452 9.651992 6.641769 47 H 6.655760 7.875241 3.486613 10.576307 7.731728 48 H 6.075140 6.861223 4.184992 11.331909 6.939192 11 12 13 14 15 11 C 0.000000 12 C 2.522851 0.000000 13 C 3.345477 1.553561 0.000000 14 C 4.760729 2.549391 1.563866 0.000000 15 C 5.838877 3.921359 2.560207 1.535513 0.000000 16 C 5.442714 2.967966 2.521246 1.506463 2.487529 17 C 7.220310 4.774721 4.810335 3.917143 4.684104 18 C 6.667062 4.355002 4.256423 3.668952 4.359854 19 C 10.327388 8.891738 8.889417 8.909625 9.277433 20 C 7.370439 5.318402 5.261437 4.931482 5.495312 21 C 8.339169 6.338328 6.492121 6.137618 6.787285 22 C 9.209632 7.409922 7.554215 7.334110 7.902727 23 C 9.212691 7.603367 7.588040 7.528282 7.942815 24 C 8.345332 6.779530 6.569996 6.589309 6.879481 25 C 7.381445 5.594295 5.322385 5.229907 5.568381 26 C 3.218302 2.512372 1.526220 2.538099 3.003647 27 C 3.604334 3.567578 2.533094 3.629278 3.682445 28 C 4.236514 4.702372 3.806424 4.779028 4.685258 29 C 4.540098 5.064191 4.350955 5.133810 5.126510 30 C 4.234181 4.383334 3.849067 4.427654 4.659282 31 C 3.577219 3.107886 2.563012 3.125098 3.625387 32 H 3.131747 4.461314 5.201035 6.635839 7.615248 33 H 1.080479 2.855241 3.537856 4.813351 5.837803 34 H 4.371046 2.654302 1.924550 2.489232 3.077241 35 H 4.874045 2.750390 2.166524 1.092134 2.154562 36 H 8.144392 5.732754 5.869362 4.953823 5.684016 37 H 8.577672 6.487589 6.781261 6.303498 7.067213 38 H 10.037437 8.262279 8.510626 8.263543 8.883176 39 H 8.598587 7.242780 6.914741 7.064602 7.216606 40 H 6.848751 5.128681 4.619358 4.608384 4.789683 41 H 3.909982 3.807469 2.725248 3.871181 3.833236 42 H 5.363622 6.108756 5.433806 6.185493 6.094432 43 H 4.889741 5.066417 4.698344 5.102207 5.372355 44 H 2.734646 1.090390 2.190282 2.808490 4.227304 45 H 3.309243 1.090327 2.180527 2.761517 4.198273 46 H 6.021935 4.220165 2.781459 2.169410 1.092019 47 H 6.795459 4.715584 3.510940 2.171635 1.092362 48 H 5.800498 4.242456 2.824755 2.173945 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431364 0.000000 18 C 2.226562 1.365985 0.000000 19 C 7.734993 6.613754 5.702311 0.000000 20 C 3.596559 2.537528 1.474688 4.227705 0.000000 21 C 4.716960 3.034818 2.503553 3.719627 1.400216 22 C 5.972934 4.411666 3.775476 2.453562 2.420871 23 C 6.316491 5.202790 4.266845 1.435474 2.792231 24 C 5.538416 4.939316 3.764780 2.453881 2.420968 25 C 4.155784 3.756612 2.486832 3.720231 1.399824 26 C 3.866641 6.243160 5.748856 10.259852 6.750069 27 C 4.882331 7.241219 6.555597 10.499919 7.364979 28 C 6.138016 8.535036 7.909627 11.835902 8.746523 29 C 6.585712 8.991334 8.551651 12.881079 9.539854 30 C 5.874090 8.213822 7.955401 12.694991 9.080193 31 C 4.527651 6.847980 6.598206 11.452043 7.747486 32 H 6.810032 8.017748 7.115079 8.890275 7.194021 33 H 5.698081 7.609737 7.193096 11.233044 8.048711 34 H 2.454468 4.196835 3.177036 7.072769 3.773528 35 H 2.120030 4.267151 4.329063 9.790240 5.699073 36 H 3.489782 1.079772 2.208708 6.611347 2.939986 37 H 4.822909 2.753584 2.729186 4.584791 2.161080 38 H 6.859613 5.077247 4.648684 2.675219 3.403700 39 H 6.179870 5.875679 4.633385 2.675749 3.403951 40 H 3.778446 4.022945 2.686420 4.593752 2.150865 41 H 4.904312 7.144021 6.284329 9.742238 6.906677 42 H 7.650926 10.059155 9.629515 13.899805 10.611784 43 H 6.517598 8.772673 8.654733 13.586517 9.854586 44 H 3.356958 5.096243 4.951652 9.788328 6.059760 45 H 2.578847 3.930223 3.508473 8.030155 4.422970 46 H 2.771848 4.806172 4.202790 8.590987 5.103275 47 H 2.697498 4.501161 4.416781 9.468455 5.611709 48 H 3.440334 5.716537 5.412665 10.250098 6.538720 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407647 1.399660 0.000000 24 C 2.789113 2.426573 1.399113 0.000000 25 C 2.414308 2.789097 2.407622 1.386129 0.000000 26 C 8.006306 9.043018 8.998922 7.905635 6.703321 27 C 8.679762 9.582219 9.339042 8.133276 7.057911 28 C 10.062961 10.965555 10.699652 9.473776 8.422786 29 C 10.818789 11.821064 11.682065 10.511684 9.379210 30 C 10.293922 11.396705 11.420274 10.343997 9.121949 31 C 8.937350 10.064537 10.148224 9.122539 7.868119 32 H 7.951830 8.385029 8.109272 7.360679 6.872836 33 H 9.046219 10.004144 10.065830 9.180563 8.133417 34 H 5.092783 5.979260 5.819126 4.709939 3.527787 35 H 6.793351 8.061474 8.385830 7.534743 6.162462 36 H 2.942585 4.261915 5.272350 5.281354 4.281189 37 H 1.084410 2.133433 3.385713 3.873286 3.401886 38 H 2.146915 1.083866 2.157464 3.408318 3.872937 39 H 3.873087 3.408431 2.156912 1.083981 2.147664 40 H 3.395585 3.872648 3.390811 2.142501 1.083568 41 H 8.240163 9.027699 8.652576 7.394065 6.420526 42 H 11.896810 12.887951 12.720969 11.530956 10.420394 43 H 11.021278 12.176230 12.283183 11.253274 9.998497 44 H 6.997142 8.149453 8.469793 7.717714 6.493548 45 H 5.341383 6.428978 6.724669 6.024157 4.851244 46 H 6.461995 7.449135 7.319560 6.159844 4.928369 47 H 6.817026 7.974550 8.117454 7.144920 5.828589 48 H 7.844304 8.946471 8.938425 7.825021 6.542910 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405803 1.385321 0.000000 29 C 2.825140 2.428868 1.384963 0.000000 30 C 2.442995 2.785983 2.380803 1.390396 0.000000 31 C 1.394876 2.378974 2.720558 2.394033 1.384300 32 H 5.561975 5.495568 6.274221 7.042071 7.095053 33 H 3.048182 3.539580 3.914450 3.897741 3.446242 34 H 3.196838 3.609069 4.993439 5.876958 5.635026 35 H 2.758266 4.039967 4.998511 5.055475 4.099275 36 H 7.296791 8.316396 9.605169 10.031076 9.209071 37 H 8.304784 9.118924 10.487705 11.129125 10.479935 38 H 10.014343 10.598346 11.982547 12.807910 12.337828 39 H 8.132828 8.176069 9.463576 10.594317 10.568233 40 H 5.898857 6.138665 7.481843 8.487205 8.320976 41 H 2.145981 1.081634 2.146037 3.402903 3.867510 42 H 3.908118 3.404797 2.147611 1.083161 2.162273 43 H 3.410093 3.868881 3.377357 2.162256 1.083392 44 H 2.751974 3.991990 4.927417 4.986576 4.058070 45 H 3.461329 4.469255 5.690137 6.121481 5.430692 46 H 3.332382 3.678458 4.770898 5.476433 5.248633 47 H 4.010344 4.743120 5.667004 5.990331 5.426007 48 H 2.668842 3.205879 3.956876 4.271318 3.876161 31 32 33 34 35 31 C 0.000000 32 H 6.402770 0.000000 33 H 2.984666 4.162575 0.000000 34 H 4.434898 5.021070 4.936222 0.000000 35 H 2.823641 7.125740 4.719748 3.491905 0.000000 36 H 7.845596 8.831496 8.538855 5.236999 5.212239 37 H 9.101247 8.409696 9.218427 5.623269 6.806165 38 H 10.991045 9.131360 10.836159 6.999982 8.928295 39 H 9.423193 7.408636 9.460182 4.996367 8.072300 40 H 7.125121 6.520306 7.560679 2.753107 5.623811 41 H 3.366999 5.156454 4.121468 3.169295 4.522486 42 H 3.386796 7.800941 4.659768 6.930343 6.062799 43 H 2.135573 7.887796 3.963529 6.556613 4.571956 44 H 2.820913 5.160797 2.697766 3.633220 2.563508 45 H 4.113558 4.604291 3.797386 2.539273 3.069936 46 H 4.259132 7.388491 6.178365 2.649113 3.061376 47 H 4.433069 8.585695 6.758562 3.890629 2.512749 48 H 3.077193 7.833875 5.640359 3.743957 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726937 2.457518 0.000000 39 H 6.291740 4.957225 4.303250 0.000000 40 H 4.747350 4.297977 4.956496 2.472228 0.000000 41 H 8.219758 8.790843 10.066138 7.334356 5.456565 42 H 11.095009 12.212198 13.879295 11.572845 9.508697 43 H 9.718849 11.123568 13.085569 11.529929 9.239078 44 H 5.986395 7.000504 8.945725 8.242346 6.075804 45 H 4.835799 5.446932 7.241057 6.598766 4.560767 46 H 5.817042 6.899474 8.476120 6.381113 4.040976 47 H 5.393129 7.007478 8.908437 7.555958 5.157755 48 H 6.714349 8.125951 9.937005 8.086135 5.700473 41 42 43 44 45 41 H 0.000000 42 H 4.287847 0.000000 43 H 4.950493 2.518635 0.000000 44 H 4.474750 5.983497 4.537918 0.000000 45 H 4.538615 7.176636 6.087114 1.772036 0.000000 46 H 3.518028 6.436374 6.083112 4.762134 4.410777 47 H 4.911948 6.909861 6.006508 4.907721 4.852648 48 H 3.563808 5.172617 4.574446 4.424440 4.755938 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774570 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319467 0.0729782 0.0655443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4916437264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4491882063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000054 -0.000007 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3667 3577. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3675 3585. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002504 0.000001830 0.000001214 2 9 0.000001283 0.000001314 0.000001351 3 9 0.000000592 -0.000000688 -0.000002136 4 8 0.000001687 -0.000000575 0.000000451 5 7 0.000002712 -0.000004463 0.000003065 6 7 0.000000044 0.000000917 -0.000000765 7 7 0.000004008 -0.000000364 0.000002467 8 7 -0.000001591 0.000001094 0.000000620 9 7 -0.000001912 -0.000002686 -0.000003691 10 6 0.000001564 -0.000001886 -0.000003706 11 6 -0.000000260 -0.000002662 0.000000557 12 6 -0.000000443 0.000000889 0.000001123 13 6 -0.000000055 0.000000208 -0.000000937 14 6 0.000002277 0.000003583 -0.000000905 15 6 -0.000002324 0.000002345 -0.000000477 16 6 -0.000001160 0.000000858 0.000002118 17 6 -0.000003076 0.000000440 0.000002565 18 6 0.000001283 0.000001211 -0.000003390 19 6 0.000003586 -0.000003562 0.000002210 20 6 0.000000294 -0.000001819 -0.000000733 21 6 0.000000317 0.000000192 0.000004471 22 6 -0.000000118 -0.000000694 -0.000001361 23 6 -0.000001406 -0.000001205 -0.000004703 24 6 -0.000001233 -0.000001787 -0.000000006 25 6 0.000000645 -0.000001853 -0.000001666 26 6 -0.000003434 0.000001250 -0.000000768 27 6 -0.000001668 -0.000000451 0.000002534 28 6 -0.000002524 -0.000000185 0.000000131 29 6 -0.000001873 0.000002742 -0.000000383 30 6 0.000000110 0.000001088 0.000003322 31 6 0.000001747 -0.000000201 -0.000000604 32 1 0.000002409 -0.000002403 -0.000001091 33 1 0.000001134 0.000000406 -0.000000932 34 1 -0.000000434 -0.000000566 -0.000000972 35 1 -0.000001100 0.000002728 0.000001296 36 1 0.000000570 0.000001297 0.000001409 37 1 0.000000718 0.000000576 0.000000229 38 1 0.000000204 -0.000001397 -0.000000359 39 1 -0.000000785 -0.000002300 -0.000001889 40 1 -0.000000579 -0.000000267 -0.000001209 41 1 -0.000000903 -0.000000703 -0.000000802 42 1 -0.000001183 0.000000690 0.000000201 43 1 0.000000172 0.000001467 0.000000844 44 1 0.000001580 0.000000925 0.000000792 45 1 0.000001630 0.000001127 -0.000000336 46 1 -0.000001474 0.000000917 0.000000343 47 1 -0.000001883 0.000001835 0.000000729 48 1 -0.000001654 0.000000787 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004703 RMS 0.000001740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003346 RMS 0.000000881 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 DE= 4.05D-11 DEPred=-2.60D-10 R=-1.56D-01 Trust test=-1.56D-01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00144 0.00272 0.00388 0.00483 Eigenvalues --- 0.00635 0.00739 0.00880 0.01080 0.01441 Eigenvalues --- 0.01588 0.01711 0.01730 0.01819 0.01942 Eigenvalues --- 0.01991 0.02045 0.02058 0.02087 0.02125 Eigenvalues --- 0.02158 0.02210 0.02224 0.02250 0.02322 Eigenvalues --- 0.02372 0.02438 0.02455 0.02639 0.02747 Eigenvalues --- 0.02930 0.03169 0.03794 0.04151 0.04465 Eigenvalues --- 0.04585 0.04866 0.04989 0.05249 0.05346 Eigenvalues --- 0.05560 0.05579 0.05993 0.06411 0.07110 Eigenvalues --- 0.07673 0.07943 0.08130 0.08750 0.10937 Eigenvalues --- 0.11822 0.12340 0.13201 0.13497 0.13935 Eigenvalues --- 0.14180 0.14984 0.15048 0.15280 0.15409 Eigenvalues --- 0.15713 0.15792 0.15906 0.15986 0.16197 Eigenvalues --- 0.16870 0.18240 0.18798 0.19511 0.19687 Eigenvalues --- 0.19965 0.20903 0.21432 0.21843 0.22144 Eigenvalues --- 0.22677 0.22770 0.23157 0.23515 0.23881 Eigenvalues --- 0.24608 0.25044 0.25972 0.26411 0.27260 Eigenvalues --- 0.27922 0.28550 0.29560 0.30196 0.31210 Eigenvalues --- 0.31687 0.32491 0.32881 0.33488 0.34092 Eigenvalues --- 0.34151 0.34682 0.34764 0.35087 0.35211 Eigenvalues --- 0.35347 0.35387 0.35513 0.35582 0.35654 Eigenvalues --- 0.35693 0.35948 0.36130 0.36425 0.36702 Eigenvalues --- 0.37463 0.37951 0.38436 0.39141 0.40364 Eigenvalues --- 0.41071 0.41639 0.42543 0.43182 0.43892 Eigenvalues --- 0.44318 0.44437 0.45916 0.46623 0.47392 Eigenvalues --- 0.47853 0.48486 0.49554 0.50032 0.50352 Eigenvalues --- 0.50889 0.51831 0.52399 0.54522 0.58987 Eigenvalues --- 0.61137 0.65108 1.27673 Eigenvalue 1 is 1.07D-09 Eigenvector: D34 D35 D37 D38 D13 1 -0.26404 -0.26298 -0.25593 -0.25487 0.24667 D33 D36 D31 D32 D15 1 -0.22643 -0.21832 -0.19249 -0.19143 0.18423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 172 171 170 169 168 RFO step: Lambda=-3.72468445D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04449 0.11283 0.04228 0.49383 0.30658 Iteration 1 RMS(Cart)= 0.00006849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 -0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00001 0.00000 0.00001 2.54118 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49450 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49707 0.00000 0.00000 0.00000 0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95528 0.00000 -0.00001 0.00000 -0.00001 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84680 0.00000 0.00001 0.00000 0.00000 2.84680 R25 2.06383 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00001 0.00000 0.00001 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71265 0.00000 0.00001 0.00000 0.00001 2.71266 R33 2.64602 0.00000 0.00001 0.00000 0.00001 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 -0.00001 0.00000 -0.00001 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00001 1.56328 A2 1.86093 0.00000 0.00000 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0.00000 0.00001 -3.11594 D88 0.01596 0.00000 0.00001 0.00000 0.00001 0.01597 D89 3.13809 0.00000 0.00000 0.00001 0.00002 3.13810 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00617 0.00000 0.00000 0.00001 0.00001 0.00618 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 -0.00001 -0.00001 -0.00002 3.14147 D94 0.00301 0.00000 -0.00001 -0.00001 -0.00002 0.00300 D95 -0.00409 0.00000 -0.00001 0.00000 -0.00001 -0.00410 D96 3.14062 0.00000 -0.00001 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13515 0.00000 -0.00001 0.00001 -0.00001 -3.13516 D99 3.13846 0.00000 0.00000 -0.00001 -0.00001 3.13845 D100 0.00332 0.00000 -0.00001 0.00000 -0.00001 0.00331 D101 -3.10956 0.00000 0.00001 0.00000 0.00001 -3.10956 D102 0.02704 0.00000 0.00001 0.00000 0.00000 0.02704 D103 0.00171 0.00000 0.00000 0.00000 0.00001 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00001 0.00000 -0.02229 D106 3.10858 0.00000 -0.00001 0.00000 -0.00001 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13925 0.00000 -0.00001 0.00000 -0.00001 3.13924 D110 -0.00038 0.00000 0.00000 0.00000 0.00001 -0.00037 D111 0.00269 0.00000 -0.00001 0.00000 -0.00001 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00001 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00052 0.00000 0.00001 0.00000 0.00001 0.00053 D115 -0.00085 0.00000 -0.00001 -0.00001 -0.00001 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14116 0.00000 0.00001 0.00000 0.00001 3.14117 D119 -3.14032 0.00000 -0.00001 0.00000 -0.00001 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 -0.00001 0.00000 -0.00001 3.13180 D122 0.00074 0.00000 0.00000 0.00001 0.00001 0.00075 D123 -0.00871 0.00000 -0.00001 0.00000 -0.00002 -0.00872 D124 -3.13977 0.00000 -0.00001 0.00001 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.650904D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927228 6.676608 2 9 0 -2.008206 10.811992 2.835809 3 9 0 2.410609 9.471153 -0.001295 4 8 0 1.072974 8.393577 4.469780 5 7 0 1.117582 11.168654 5.085048 6 7 0 2.150474 10.905435 5.917304 7 7 0 2.702100 12.547906 4.464184 8 7 0 -0.511188 7.358224 6.486005 9 7 0 3.789599 4.282770 11.979365 10 6 0 3.071541 11.757062 5.506375 11 6 0 1.466699 12.143156 4.227424 12 6 0 -0.104976 10.395909 5.144852 13 6 0 -0.064649 9.168951 4.192748 14 6 0 -1.365128 8.319005 4.371659 15 6 0 -1.373265 7.103729 3.433128 16 6 0 -1.499130 7.858969 5.799890 17 6 0 -2.209197 7.235580 8.040144 18 6 0 -0.890805 7.007270 7.765119 19 6 0 2.997895 4.745131 11.268990 20 6 0 0.109868 6.429480 8.681375 21 6 0 -0.108341 6.399007 10.064152 22 6 0 0.832849 5.844343 10.916442 23 6 0 2.017667 5.317017 10.389959 24 6 0 2.251559 5.349833 9.010927 25 6 0 1.300931 5.903320 8.167533 26 6 0 0.061705 9.652646 2.750729 27 6 0 1.187177 9.326265 1.996218 28 6 0 1.312070 9.800836 0.700723 29 6 0 0.351350 10.601324 0.105441 30 6 0 -0.777137 10.933131 0.846806 31 6 0 -0.900391 10.457886 2.141113 32 1 0 4.041883 11.814061 5.978979 33 1 0 0.798897 12.522195 3.467286 34 1 0 0.906313 7.948042 5.319919 35 1 0 -2.219946 8.956344 4.135343 36 1 0 -2.757686 7.021884 8.945352 37 1 0 -1.011607 6.826130 10.485606 38 1 0 0.658236 5.826206 11.985997 39 1 0 3.170453 4.941521 8.606044 40 1 0 1.475900 5.925105 7.098406 41 1 0 1.960845 8.706578 2.429066 42 1 0 0.483652 10.955163 -0.909710 43 1 0 -1.560759 11.556293 0.432872 44 1 0 -0.945924 11.045313 4.899835 45 1 0 -0.211038 10.061043 6.177047 46 1 0 -0.493698 6.482379 3.614210 47 1 0 -2.269531 6.501861 3.599613 48 1 0 -1.364714 7.426100 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903385 0.000000 3 F 8.727872 5.419681 0.000000 4 O 4.649593 4.244086 4.789671 0.000000 5 N 5.471360 3.867407 5.515824 2.842815 0.000000 6 N 5.991687 5.176772 6.095461 3.092857 1.352331 7 N 7.660173 5.277498 5.430642 4.462346 2.190549 8 N 2.553209 5.243426 7.422023 2.765265 4.374351 9 N 9.348972 12.643176 13.128486 8.981796 10.103795 10 C 7.267340 5.816262 5.999720 4.047447 2.083673 11 C 6.607599 3.972853 5.090445 3.777976 1.344268 12 C 4.096417 3.021107 5.802256 2.419219 1.447536 13 C 4.035586 2.884143 4.879367 1.404328 2.488510 14 C 2.848832 2.997894 5.891210 2.441214 3.846202 15 C 3.717722 3.809351 5.631843 2.953378 5.045471 16 C 1.733370 4.214888 7.179063 2.944608 4.279275 17 C 1.718068 6.317929 9.539661 4.986091 5.938781 18 C 2.539662 6.326341 8.791316 4.078913 5.341677 19 C 8.191767 11.531973 12.235175 7.952719 9.112538 20 C 3.986146 7.606793 9.483351 4.745818 6.033972 21 C 4.704409 8.679451 10.821110 6.055643 7.003135 22 C 6.078715 9.901806 11.612065 6.936548 7.901551 23 C 6.760748 10.171902 11.197741 6.738411 7.949458 24 C 6.292544 9.279701 9.911141 5.592446 7.110351 25 C 4.975525 7.966978 8.982793 4.463936 6.104021 26 C 5.264985 2.373996 3.622696 2.358613 2.976945 27 C 6.429324 3.622537 2.346878 2.646027 3.597237 28 C 7.599616 4.074955 1.344734 4.030301 4.596852 29 C 7.843142 3.614802 2.351431 4.943919 5.070055 30 C 6.923262 2.342294 3.608099 4.795642 4.648454 31 C 5.599414 1.354713 4.065253 3.684865 3.639252 32 H 8.067342 6.891099 6.626761 4.774078 3.125252 33 H 6.766906 3.347146 4.892600 4.257417 2.133258 34 H 4.128525 4.781990 5.735685 0.974173 3.236068 35 H 2.848601 2.275314 6.230477 3.357361 4.115258 36 H 2.454009 7.228635 10.618507 6.048657 6.864063 37 H 4.432416 8.683300 11.343844 6.556869 7.249620 38 H 6.777501 10.756111 12.651151 7.953422 8.739327 39 H 7.115040 9.725048 9.756086 5.781418 7.442370 40 H 4.914914 7.361413 7.990863 3.628413 5.628215 41 H 6.571785 4.511273 2.587183 2.247398 3.718488 42 H 8.877323 4.500974 2.596280 5.987314 6.031962 43 H 7.362426 2.555053 4.506449 5.765062 5.382055 44 H 4.131512 2.333043 6.145354 3.360446 2.075469 45 H 3.541378 3.867507 6.737426 2.709961 2.045604 46 H 4.208535 4.652440 5.517214 2.615175 5.169213 47 H 3.467390 4.385079 6.609610 3.938035 5.954662 48 H 4.613133 3.475271 4.914408 3.347497 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471082 6.430068 0.000000 9 N 9.126610 11.223773 7.624446 0.000000 10 C 1.320036 1.359442 5.757204 9.913640 0.000000 11 C 2.203451 1.321398 5.648788 11.281583 2.088133 12 C 2.437900 3.601954 3.345330 9.962367 3.474722 13 C 3.300945 4.375604 2.955869 9.968019 4.273128 14 C 4.630129 5.868092 2.474424 10.036911 5.726416 15 C 5.748116 6.878280 3.182453 10.375507 6.760781 16 C 4.755455 6.435882 1.302893 8.885143 6.014342 17 C 6.081202 8.070263 2.305130 7.760291 7.399323 18 C 5.278208 7.382667 1.379641 6.862139 6.585031 19 C 8.204146 10.357421 6.482195 1.159830 9.076361 20 C 5.642547 7.870165 2.463315 5.387534 6.872791 21 C 6.527365 8.778791 3.726328 4.831194 7.719698 22 C 7.234788 9.490178 4.871041 3.508659 8.321106 23 C 7.159099 9.373847 5.079614 2.595308 8.150719 24 C 6.359672 8.525732 4.247544 3.509390 7.348934 25 C 5.550352 7.734894 2.868459 4.832154 6.669566 26 C 3.994951 4.276697 4.420958 11.309310 4.591434 27 C 4.335509 4.331838 5.188046 11.483583 4.666991 28 C 5.397756 4.862325 6.539121 12.798240 5.478763 29 C 6.091558 5.321075 7.209249 13.882930 6.156724 30 C 5.855051 5.272381 6.682160 13.748318 6.099406 31 C 4.875212 4.768939 5.351399 12.526742 5.365546 32 H 2.099246 2.151314 6.390776 9.632685 1.080818 33 H 3.231603 2.148638 6.123364 12.218343 3.147732 34 H 3.263584 5.011574 1.927940 8.129932 4.385386 35 H 5.106360 6.101966 3.316543 10.930947 6.141953 36 H 6.952775 8.968113 3.347875 7.718480 8.260046 37 H 6.892668 9.098784 4.065753 5.634854 8.110421 38 H 8.053222 10.292536 5.827910 3.491085 9.109588 39 H 6.621024 8.673607 4.887688 3.492361 7.487946 40 H 5.162726 7.232163 2.525348 5.645726 6.252388 41 H 4.127801 4.409871 4.938397 10.682820 4.473134 42 H 7.027723 6.028024 8.283978 14.885509 6.964650 43 H 6.654011 5.950356 7.440820 14.657830 6.873059 44 H 3.262282 3.969339 4.037271 10.875518 4.124863 45 H 2.521349 4.195802 2.736929 9.113750 3.755210 46 H 5.644405 6.908415 3.002435 9.651980 6.641799 47 H 6.655794 7.875230 3.486601 10.576278 7.731748 48 H 6.075149 6.861197 4.184990 11.331911 6.939182 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345464 1.553562 0.000000 14 C 4.760691 2.549380 1.563861 0.000000 15 C 5.838847 3.921353 2.560203 1.535514 0.000000 16 C 5.442706 2.967963 2.521249 1.506464 2.487528 17 C 7.220343 4.774740 4.810350 3.917147 4.684097 18 C 6.667116 4.355020 4.256434 3.668951 4.359841 19 C 10.327583 8.891803 8.889463 8.909642 9.277433 20 C 7.370533 5.318431 5.261457 4.931487 5.495306 21 C 8.339268 6.338356 6.492140 6.137621 6.787279 22 C 9.209765 7.409961 7.554242 7.334114 7.902720 23 C 9.212848 7.603414 7.588073 7.528291 7.942811 24 C 8.345486 6.779578 6.570032 6.589325 6.879487 25 C 7.381564 5.594330 5.322412 5.229920 5.568384 26 C 3.218273 2.512379 1.526220 2.538083 3.003629 27 C 3.604344 3.567590 2.533093 3.629264 3.682423 28 C 4.236507 4.702383 3.806425 4.779014 4.685237 29 C 4.540043 5.064196 4.350956 5.133799 5.126496 30 C 4.234093 4.383332 3.849064 4.427638 4.659265 31 C 3.577142 3.107888 2.563010 3.125080 3.625366 32 H 3.131744 4.461319 5.201042 6.635862 7.615275 33 H 1.080481 2.855224 3.537832 4.813284 5.837742 34 H 4.371105 2.654318 1.924552 2.489227 3.077226 35 H 4.873972 2.750373 2.166518 1.092136 2.154567 36 H 8.144428 5.732776 5.869378 4.953828 5.684007 37 H 8.577739 6.487601 6.781268 6.303491 7.067199 38 H 10.037575 8.262321 8.510654 8.263546 8.883165 39 H 8.598758 7.242834 6.914784 7.064624 7.216618 40 H 6.848853 5.128707 4.619381 4.608400 4.789693 41 H 3.910031 3.807486 2.725251 3.871173 3.833218 42 H 5.363568 6.108761 5.433808 6.185481 6.094418 43 H 4.889636 5.066414 4.698342 5.102191 5.372338 44 H 2.734620 1.090390 2.190285 2.808462 4.227285 45 H 3.309233 1.090326 2.180528 2.761530 4.198282 46 H 6.021926 4.220153 2.781449 2.169404 1.092019 47 H 6.795423 4.715577 3.510937 2.171638 1.092362 48 H 5.800461 4.242458 2.824758 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613743 5.702313 0.000000 20 C 3.596563 2.537526 1.474691 4.227704 0.000000 21 C 4.716960 3.034809 2.503555 3.719629 1.400220 22 C 5.972934 4.411653 3.775476 2.453565 2.420870 23 C 6.316495 5.202777 4.266843 1.435478 2.792226 24 C 5.538428 4.939312 3.764782 2.453881 2.420967 25 C 4.155796 3.756614 2.486835 3.720231 1.399825 26 C 3.866636 6.243166 5.748860 10.259907 6.750088 27 C 4.882328 7.241227 6.555605 10.499990 7.365004 28 C 6.138012 8.535043 7.909636 11.835980 8.746550 29 C 6.585707 8.991337 8.551656 12.881149 9.539876 30 C 5.874078 8.213817 7.955398 12.695043 9.080205 31 C 4.527638 6.847977 6.598202 11.452088 7.747496 32 H 6.810114 8.017911 7.115261 8.890663 7.194261 33 H 5.698039 7.609728 7.193112 11.233205 8.048768 34 H 2.454478 4.196860 3.177056 7.072822 3.773559 35 H 2.120029 4.267155 4.329061 9.790255 5.699077 36 H 3.489786 1.079773 2.208713 6.611324 2.939982 37 H 4.822900 2.753572 2.729186 4.584796 2.161085 38 H 6.859611 5.077230 4.648683 2.675224 3.403700 39 H 6.179887 5.875677 4.633388 2.675748 3.403950 40 H 3.778462 4.022954 2.686425 4.593754 2.150867 41 H 4.904317 7.144039 6.284347 9.742320 6.906711 42 H 7.650920 10.059156 9.629519 13.899879 10.611806 43 H 6.517583 8.772663 8.654726 13.586563 9.854593 44 H 3.356922 5.096220 4.951633 9.788367 6.059756 45 H 2.578868 3.930269 3.508502 8.030196 4.422995 46 H 2.771839 4.806156 4.202766 8.590978 5.103259 47 H 2.697495 4.501143 4.416759 9.468432 5.611691 48 H 3.440339 5.716535 5.412657 10.250102 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407620 1.386129 0.000000 26 C 8.006325 9.043047 8.998961 7.905677 6.703350 27 C 8.679791 9.582261 9.339094 8.133330 7.057948 28 C 10.062992 10.965600 10.699709 9.473835 8.422826 29 C 10.818813 11.821101 11.682115 10.511737 9.379247 30 C 10.293932 11.396727 11.420307 10.344035 9.121974 31 C 8.937359 10.064556 10.148253 9.122572 7.868140 32 H 7.952094 8.385342 8.109610 7.360992 6.873096 33 H 9.046279 10.004238 10.065952 9.180684 8.133503 34 H 5.092817 5.979299 5.819167 4.709981 3.527821 35 H 6.793351 8.061476 8.385838 7.534758 6.162474 36 H 2.942571 4.261894 5.272329 5.281344 4.281188 37 H 1.084411 2.133435 3.385715 3.873291 3.401893 38 H 2.146911 1.083866 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390811 2.142503 1.083569 41 H 8.240204 9.027752 8.652639 7.394129 6.420572 42 H 11.896834 12.887990 12.721022 11.531012 10.420432 43 H 11.021283 12.176246 12.283211 11.253308 9.998518 44 H 6.997133 8.149458 8.469811 7.717736 6.493558 45 H 5.341408 6.429006 6.724696 6.024181 4.851262 46 H 6.461981 7.449121 7.319548 6.159841 4.928362 47 H 6.817007 7.974526 8.117432 7.144910 5.828580 48 H 7.844302 8.946468 8.938424 7.825029 6.542915 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405804 1.385324 0.000000 29 C 2.825142 2.428872 1.384964 0.000000 30 C 2.442994 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720556 2.394032 1.384298 32 H 5.561936 5.495532 6.274148 7.041961 7.094941 33 H 3.048151 3.539601 3.914462 3.897698 3.446147 34 H 3.196838 3.609068 4.993440 5.876960 5.635024 35 H 2.758247 4.039949 4.998491 5.055456 4.099252 36 H 7.296797 8.316405 9.605176 10.031078 9.209065 37 H 8.304789 9.118939 10.487720 11.129131 10.479928 38 H 10.014373 10.598390 11.982595 12.807948 12.337850 39 H 8.132879 8.176134 9.463647 10.594383 10.568284 40 H 5.898882 6.138695 7.481877 8.487237 8.320998 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908120 3.404801 2.147613 1.083161 2.162273 43 H 3.410091 3.868880 3.377354 2.162253 1.083392 44 H 2.751999 3.992022 4.927454 4.986608 4.058093 45 H 3.461334 4.469255 5.690139 6.121485 5.430697 46 H 3.332367 3.678441 4.770887 5.476429 5.248624 47 H 4.010326 4.743097 5.666980 5.990313 5.425987 48 H 2.668827 3.205851 3.956848 4.271303 3.876150 31 32 33 34 35 31 C 0.000000 32 H 6.402695 0.000000 33 H 2.984575 4.162573 0.000000 34 H 4.434895 5.021181 4.936260 0.000000 35 H 2.823616 7.125731 4.719641 3.491903 0.000000 36 H 7.845592 8.831674 8.538848 5.237025 5.212244 37 H 9.101240 8.409929 9.218454 5.623294 6.806154 38 H 10.991065 9.131689 10.836258 7.000024 8.928295 39 H 9.423236 7.408959 9.460324 4.996411 8.072321 40 H 7.125140 6.520521 7.560752 2.753130 5.623827 41 H 3.366997 5.156458 4.121524 3.169297 4.522475 42 H 3.386796 7.800818 4.659728 6.930346 6.062779 43 H 2.135573 7.887671 3.963410 6.556610 4.571931 44 H 2.820938 5.160789 2.697736 3.633226 2.563469 45 H 4.113569 4.604306 3.797373 2.539274 3.069956 46 H 4.259116 7.388536 6.178331 2.649083 3.061375 47 H 4.433046 8.585732 6.758490 3.890614 2.512758 48 H 3.077180 7.833874 5.640296 3.743943 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336556 0.000000 38 H 4.726911 2.457519 0.000000 39 H 6.291731 4.957230 4.303252 0.000000 40 H 4.747356 4.297984 4.956501 2.472229 0.000000 41 H 8.219777 8.790870 10.066194 7.334430 5.456602 42 H 11.095009 12.212205 13.879335 11.572915 9.508731 43 H 9.718838 11.123555 13.085585 11.529975 9.239098 44 H 5.986374 7.000475 8.945730 8.242379 6.075811 45 H 4.835848 5.446949 7.241090 6.598789 4.560773 46 H 5.817026 6.899455 8.476103 6.381117 4.040977 47 H 5.393111 7.007454 8.908409 7.555953 5.157757 48 H 6.714346 8.125942 9.937000 8.086148 5.700482 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474784 5.983530 4.537938 0.000000 45 H 4.538614 7.176641 6.087123 1.772036 0.000000 46 H 3.518013 6.436371 6.083103 4.762112 4.410768 47 H 4.911928 6.909842 6.006487 4.907695 4.852663 48 H 3.563781 5.172600 4.574438 4.424440 4.755955 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319488 0.0729769 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4885876616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4461320743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000054 0.000007 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2375 2265. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 0.000002126 0.000000944 2 9 0.000000458 0.000001524 0.000001204 3 9 -0.000001484 -0.000000545 -0.000000834 4 8 -0.000000500 -0.000001245 0.000000296 5 7 0.000000904 0.000000535 -0.000000873 6 7 0.000002033 -0.000001523 0.000000246 7 7 0.000000743 -0.000001930 -0.000000921 8 7 -0.000001163 0.000000073 0.000000740 9 7 0.000000033 -0.000003021 -0.000002172 10 6 0.000001777 -0.000001278 -0.000000160 11 6 0.000002423 -0.000000775 0.000000102 12 6 0.000000865 -0.000000316 0.000000724 13 6 -0.000000490 0.000001311 0.000000197 14 6 -0.000000397 0.000001781 -0.000000384 15 6 -0.000001653 0.000001700 0.000000154 16 6 0.000000811 0.000000851 0.000001156 17 6 0.000000412 0.000000885 0.000000767 18 6 0.000000658 0.000001071 0.000000026 19 6 0.000000059 -0.000002262 -0.000000594 20 6 -0.000000333 -0.000000431 0.000000163 21 6 0.000000325 0.000000119 -0.000000334 22 6 0.000000448 -0.000001094 -0.000000549 23 6 -0.000000033 -0.000002614 -0.000001538 24 6 -0.000000944 -0.000001850 -0.000001383 25 6 -0.000000802 -0.000001140 -0.000001168 26 6 -0.000000697 0.000000512 0.000000018 27 6 -0.000000949 0.000000169 -0.000000341 28 6 -0.000000978 0.000000269 0.000000723 29 6 -0.000000965 0.000000691 0.000000160 30 6 -0.000000440 0.000001023 0.000001504 31 6 0.000000726 0.000001774 0.000000421 32 1 0.000002909 -0.000002632 -0.000000710 33 1 0.000001644 0.000000066 0.000000709 34 1 -0.000000281 0.000000052 -0.000000968 35 1 -0.000000282 0.000001945 0.000001127 36 1 0.000000656 0.000001378 0.000000994 37 1 0.000001207 -0.000000140 0.000000053 38 1 0.000000892 -0.000001239 -0.000000352 39 1 -0.000000804 -0.000002120 -0.000001633 40 1 -0.000001010 -0.000000753 -0.000000619 41 1 -0.000001073 -0.000000598 -0.000000562 42 1 -0.000000968 0.000000914 0.000000329 43 1 -0.000000089 0.000001897 0.000001193 44 1 0.000001705 0.000000750 0.000000725 45 1 0.000001060 0.000000347 0.000000110 46 1 -0.000001591 0.000000423 -0.000000094 47 1 -0.000002031 0.000001977 0.000000808 48 1 -0.000001840 0.000001340 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003021 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001000 RMS 0.000000271 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 DE= -2.91D-10 DEPred=-4.65D-10 R= 6.27D-01 Trust test= 6.27D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00202 0.00352 0.00539 0.00567 Eigenvalues --- 0.00821 0.00944 0.01188 0.01377 0.01637 Eigenvalues --- 0.01739 0.01794 0.01837 0.01868 0.01969 Eigenvalues --- 0.02027 0.02060 0.02116 0.02129 0.02156 Eigenvalues --- 0.02199 0.02219 0.02279 0.02311 0.02336 Eigenvalues --- 0.02409 0.02457 0.02624 0.02677 0.02835 Eigenvalues --- 0.03133 0.03471 0.03883 0.04224 0.04781 Eigenvalues --- 0.04912 0.05010 0.05139 0.05311 0.05452 Eigenvalues --- 0.05597 0.05960 0.06092 0.06898 0.07266 Eigenvalues --- 0.07818 0.08127 0.08456 0.09022 0.10731 Eigenvalues --- 0.11982 0.13191 0.13674 0.14068 0.14232 Eigenvalues --- 0.14738 0.15000 0.15116 0.15368 0.15640 Eigenvalues --- 0.15723 0.15897 0.15977 0.16314 0.16676 Eigenvalues --- 0.16879 0.18153 0.18675 0.19626 0.20286 Eigenvalues --- 0.20889 0.21333 0.21591 0.21915 0.22310 Eigenvalues --- 0.22416 0.22973 0.23035 0.23670 0.24002 Eigenvalues --- 0.24766 0.25224 0.26045 0.26919 0.27797 Eigenvalues --- 0.28899 0.29129 0.29942 0.30790 0.31087 Eigenvalues --- 0.31904 0.32768 0.33444 0.33684 0.34066 Eigenvalues --- 0.34262 0.34504 0.34763 0.34953 0.35172 Eigenvalues --- 0.35412 0.35467 0.35573 0.35621 0.35676 Eigenvalues --- 0.35899 0.36137 0.36231 0.36629 0.36931 Eigenvalues --- 0.37897 0.38002 0.38340 0.39893 0.40906 Eigenvalues --- 0.41612 0.42596 0.42762 0.43496 0.44128 Eigenvalues --- 0.44610 0.45324 0.46522 0.47220 0.47516 Eigenvalues --- 0.48647 0.48756 0.49881 0.50167 0.50463 Eigenvalues --- 0.50852 0.51860 0.53008 0.54467 0.59052 Eigenvalues --- 0.61269 0.65323 1.27876 Eigenvalue 1 is 7.97D-09 Eigenvector: D13 D34 D37 D35 D15 1 0.29003 -0.24502 -0.24093 -0.23609 0.23411 D38 D16 D31 D32 D33 1 -0.23200 0.20816 -0.20267 -0.19374 -0.18323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 173 172 171 170 169 RFO step: Lambda=-3.71969390D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.08590 -0.00001 0.08320 0.05173 0.95098 Iteration 1 RMS(Cart)= 0.00006177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84092 0.00000 0.00000 -0.00001 -0.00001 1.84091 R7 2.55554 0.00000 0.00000 -0.00001 -0.00001 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73545 0.00000 0.00000 -0.00001 -0.00001 2.73543 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49450 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00001 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 -0.00001 -0.00001 2.60713 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04182 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00001 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84680 0.00000 0.00000 0.00001 0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00001 0.00001 2.06385 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 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 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00001 0.00001 2.78677 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 0.00001 0.00001 2.64604 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 -0.00001 2.04923 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 -0.00001 -0.00001 2.64393 R40 2.61940 0.00000 0.00000 0.00001 0.00001 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63377 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 -0.00001 -0.00001 2.61787 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00001 0.00001 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 -0.00001 -0.00001 1.56326 A2 1.86093 0.00000 0.00000 -0.00001 -0.00001 1.86092 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11267 0.00000 0.00000 0.00001 0.00001 2.11268 A5 2.25583 0.00000 0.00000 -0.00001 -0.00001 2.25581 A6 1.78829 0.00000 0.00000 0.00001 0.00001 1.78830 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00001 0.00001 2.12274 A11 2.15139 0.00000 0.00000 -0.00001 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90090 A17 1.86003 0.00000 0.00000 0.00001 0.00001 1.86005 A18 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93121 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 -0.00002 -0.00002 1.92942 A23 1.86952 0.00000 0.00000 0.00001 0.00001 1.86953 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00001 0.00001 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 -0.00001 -0.00001 1.94402 A28 1.92666 0.00000 0.00000 -0.00001 -0.00001 1.92665 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90229 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00001 0.00001 1.92273 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00001 0.00001 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89872 A37 1.89659 0.00000 0.00000 -0.00001 -0.00001 1.89658 A38 1.89089 0.00000 0.00000 -0.00001 -0.00001 1.89088 A39 1.98474 0.00000 0.00000 0.00001 0.00001 1.98475 A40 2.14617 0.00000 0.00000 -0.00001 -0.00001 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15217 A42 1.92596 0.00000 0.00000 0.00001 0.00001 1.92597 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 -0.00001 2.24717 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00001 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00001 0.00001 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 -0.00001 -0.00001 2.07935 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00001 0.00001 2.08800 A55 2.09931 0.00000 0.00000 -0.00001 -0.00001 2.09930 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00001 0.00001 2.09298 A59 2.09836 0.00000 0.00000 -0.00001 -0.00001 2.09835 A60 2.08798 0.00000 0.00000 0.00001 0.00001 2.08799 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A64 2.08520 0.00000 0.00000 -0.00001 -0.00001 2.08520 A65 2.09166 0.00000 0.00000 0.00001 0.00001 2.09167 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 -0.00001 -0.00001 2.07600 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14138 A85 3.14200 0.00000 0.00000 -0.00002 -0.00002 3.14198 D1 0.00022 0.00000 0.00000 0.00002 0.00002 0.00024 D2 3.12768 0.00000 0.00001 -0.00002 -0.00002 3.12766 D3 0.00809 0.00000 0.00000 -0.00001 -0.00001 0.00808 D4 -3.11299 0.00000 0.00000 -0.00001 -0.00001 -3.11300 D5 1.26202 0.00000 -0.00001 -0.00002 -0.00003 1.26199 D6 -0.85160 0.00000 -0.00001 -0.00001 -0.00002 -0.85162 D7 -2.95250 0.00000 -0.00001 -0.00001 -0.00001 -2.95252 D8 0.00515 0.00000 0.00000 0.00002 0.00002 0.00517 D9 3.08653 0.00000 -0.00001 -0.00005 -0.00006 3.08647 D10 -0.00620 0.00000 0.00000 -0.00002 -0.00002 -0.00622 D11 -3.14045 0.00000 0.00001 0.00001 0.00002 -3.14042 D12 -3.08117 0.00000 0.00001 0.00006 0.00007 -3.08110 D13 0.06777 0.00000 0.00002 0.00009 0.00011 0.06788 D14 -1.58406 0.00000 0.00001 0.00005 0.00006 -1.58400 D15 2.55745 0.00000 0.00002 0.00007 0.00008 2.55753 D16 0.51364 0.00000 0.00002 0.00006 0.00008 0.51371 D17 1.48426 0.00000 -0.00001 -0.00004 -0.00004 1.48422 D18 -0.65741 0.00000 0.00000 -0.00002 -0.00002 -0.65743 D19 -2.70122 0.00000 0.00000 -0.00003 -0.00003 -2.70125 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00002 -0.00264 D21 3.13200 0.00000 0.00001 0.00000 0.00001 3.13201 D22 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D23 -3.13541 0.00000 -0.00001 -0.00002 -0.00002 -3.13543 D24 0.00422 0.00000 0.00000 0.00001 0.00001 0.00423 D25 3.13813 0.00000 -0.00001 -0.00003 -0.00003 3.13809 D26 -0.00848 0.00000 0.00000 -0.00002 -0.00002 -0.00850 D27 -3.13588 0.00000 -0.00001 0.00002 0.00002 -3.13587 D28 0.01512 0.00000 0.00000 0.00001 0.00001 0.01513 D29 -3.13636 0.00000 -0.00001 0.00002 0.00001 -3.13635 D30 0.95120 0.00000 0.00000 -0.00005 -0.00005 0.95114 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0.00000 0.00002 0.00001 -3.13860 D50 2.04324 0.00000 -0.00001 0.00002 0.00001 2.04325 D51 -1.06631 0.00000 0.00000 0.00003 0.00002 -1.06628 D52 -2.13120 0.00000 -0.00001 0.00002 0.00001 -2.13119 D53 1.04244 0.00000 0.00000 0.00003 0.00003 1.04247 D54 1.00678 0.00000 0.00000 0.00001 0.00000 1.00678 D55 3.10333 0.00000 0.00000 0.00001 0.00001 3.10334 D56 -1.08921 0.00000 -0.00001 0.00001 0.00000 -1.08921 D57 -1.13180 0.00000 0.00000 0.00002 0.00002 -1.13178 D58 0.96475 0.00000 0.00000 0.00002 0.00002 0.96477 D59 3.05539 0.00000 0.00000 0.00002 0.00002 3.05541 D60 3.08473 0.00000 0.00000 0.00002 0.00002 3.08475 D61 -1.10190 0.00000 0.00000 0.00002 0.00002 -1.10188 D62 0.98874 0.00000 0.00000 0.00002 0.00001 0.98876 D63 2.36962 0.00000 0.00000 0.00002 0.00002 2.36964 D64 -0.78745 0.00000 0.00000 -0.00002 -0.00002 -0.78747 D65 -1.76471 0.00000 0.00000 0.00001 0.00001 -1.76470 D66 1.36140 0.00000 0.00000 -0.00004 -0.00003 1.36137 D67 0.30960 0.00000 0.00000 0.00001 0.00001 0.30960 D68 -2.84748 0.00000 0.00001 -0.00004 -0.00003 -2.84751 D69 -0.01466 0.00000 0.00000 0.00001 0.00000 -0.01465 D70 3.13767 0.00000 0.00001 -0.00001 0.00000 3.13768 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D72 -0.02650 0.00000 0.00001 -0.00001 0.00000 -0.02649 D73 2.83207 0.00000 -0.00002 0.00000 -0.00002 2.83206 D74 -0.30736 0.00000 -0.00002 0.00002 0.00000 -0.30736 D75 -0.32075 0.00000 -0.00003 0.00001 -0.00002 -0.32076 D76 2.82301 0.00000 -0.00003 0.00003 0.00000 2.82301 D77 3.13245 0.00000 0.00000 -0.00001 -0.00001 3.13244 D78 -0.02777 0.00000 0.00000 0.00000 -0.00001 -0.02777 D79 -0.01129 0.00000 0.00000 -0.00002 -0.00003 -0.01131 D80 3.11168 0.00000 0.00000 -0.00002 -0.00002 3.11166 D81 -3.13609 0.00000 0.00000 0.00001 0.00001 -3.13609 D82 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00092 D83 0.00762 0.00000 0.00000 0.00002 0.00002 0.00764 D84 -3.14040 0.00000 0.00001 0.00002 0.00003 -3.14038 D85 0.00728 0.00000 0.00000 0.00000 0.00001 0.00728 D86 3.13919 0.00000 0.00000 0.00002 0.00002 3.13920 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00002 0.00001 0.01598 D89 3.13810 0.00000 -0.00002 0.00005 0.00003 3.13813 D90 0.00048 0.00000 0.00000 0.00002 0.00002 0.00050 D91 0.00618 0.00000 -0.00001 0.00003 0.00002 0.00619 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14147 0.00000 0.00002 -0.00005 -0.00003 3.14144 D94 0.00300 0.00000 0.00001 -0.00004 -0.00003 0.00297 D95 -0.00410 0.00000 0.00000 -0.00002 -0.00002 -0.00411 D96 3.14061 0.00000 -0.00001 -0.00001 -0.00001 3.14060 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 -0.00001 0.00000 0.00000 -3.13516 D99 3.13845 0.00000 0.00001 -0.00001 -0.00001 3.13844 D100 0.00331 0.00000 0.00000 -0.00001 -0.00001 0.00330 D101 -3.10956 0.00000 0.00001 -0.00003 -0.00002 -3.10958 D102 0.02704 0.00000 0.00001 -0.00001 0.00000 0.02704 D103 0.00171 0.00000 0.00000 -0.00003 -0.00003 0.00168 D104 3.13831 0.00000 0.00000 -0.00001 -0.00002 3.13829 D105 -0.02229 0.00000 -0.00001 0.00001 0.00000 -0.02229 D106 3.10857 0.00000 0.00000 0.00001 0.00001 3.10857 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00194 0.00000 0.00001 0.00001 0.00002 -0.00192 D109 3.13924 0.00000 0.00000 0.00003 0.00003 3.13927 D110 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00035 D111 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00001 0.00000 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D116 3.14014 0.00000 0.00000 0.00001 0.00001 3.14015 D117 0.00067 0.00000 0.00000 -0.00003 -0.00003 0.00064 D118 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D119 -3.14032 0.00000 0.00000 -0.00002 -0.00002 -3.14035 D120 0.00017 0.00000 0.00000 0.00001 0.00001 0.00019 D121 3.13180 0.00000 0.00000 0.00002 0.00002 3.13181 D122 0.00075 0.00000 -0.00001 0.00002 0.00001 0.00076 D123 -0.00872 0.00000 0.00000 -0.00002 -0.00002 -0.00874 D124 -3.13977 0.00000 -0.00001 -0.00002 -0.00003 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.196893D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927203 6.676581 2 9 0 -2.008217 10.812023 2.835802 3 9 0 2.410577 9.471133 -0.001308 4 8 0 1.072942 8.393605 4.469791 5 7 0 1.117550 11.168636 5.085115 6 7 0 2.150410 10.905348 5.917383 7 7 0 2.702179 12.547770 4.464268 8 7 0 -0.511188 7.358246 6.485992 9 7 0 3.789598 4.282774 11.979380 10 6 0 3.071543 11.756911 5.506476 11 6 0 1.466756 12.143096 4.227482 12 6 0 -0.105030 10.395933 5.144840 13 6 0 -0.064675 9.168976 4.192736 14 6 0 -1.365142 8.319008 4.371641 15 6 0 -1.373238 7.103722 3.433110 16 6 0 -1.499135 7.858983 5.799882 17 6 0 -2.209197 7.235571 8.040116 18 6 0 -0.890797 7.007283 7.765099 19 6 0 2.997918 4.745137 11.268982 20 6 0 0.109884 6.429509 8.681363 21 6 0 -0.108313 6.399043 10.064148 22 6 0 0.832884 5.844382 10.916430 23 6 0 2.017704 5.317053 10.389948 24 6 0 2.251593 5.349887 9.010921 25 6 0 1.300961 5.903368 8.167525 26 6 0 0.061685 9.652665 2.750718 27 6 0 1.187163 9.326288 1.996218 28 6 0 1.312047 9.800835 0.700719 29 6 0 0.351323 10.601315 0.105422 30 6 0 -0.777152 10.933147 0.846792 31 6 0 -0.900405 10.457910 2.141104 32 1 0 4.041887 11.813840 5.979088 33 1 0 0.798986 12.522194 3.467340 34 1 0 0.906266 7.948096 5.319933 35 1 0 -2.219982 8.956322 4.135315 36 1 0 -2.757680 7.021866 8.945324 37 1 0 -1.011575 6.826165 10.485606 38 1 0 0.658269 5.826238 11.985986 39 1 0 3.170490 4.941586 8.606035 40 1 0 1.475930 5.925170 7.098401 41 1 0 1.960833 8.706610 2.429071 42 1 0 0.483616 10.955129 -0.909739 43 1 0 -1.560781 11.556295 0.432849 44 1 0 -0.945934 11.045359 4.899747 45 1 0 -0.211187 10.061077 6.177028 46 1 0 -0.493663 6.482383 3.614203 47 1 0 -2.269498 6.501839 3.599581 48 1 0 -1.364677 7.426082 2.389518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903403 0.000000 3 F 8.727855 5.419679 0.000000 4 O 4.649570 4.244079 4.789682 0.000000 5 N 5.471328 3.867428 5.515898 2.842782 0.000000 6 N 5.991605 5.176778 6.095536 3.092784 1.352328 7 N 7.660147 5.277551 5.430662 4.462234 2.190550 8 N 2.553216 5.243430 7.421999 2.765232 4.374279 9 N 9.348999 12.643211 13.128506 8.981820 10.103754 10 C 7.267272 5.816294 5.999778 4.047338 2.083675 11 C 6.607597 3.972903 5.090466 3.777895 1.344266 12 C 4.096417 3.021077 5.802273 2.419221 1.447529 13 C 4.035588 2.884133 4.879362 1.404327 2.488501 14 C 2.848832 2.997911 5.891191 2.441199 3.846190 15 C 3.717730 3.809392 5.631795 2.953354 5.045460 16 C 1.733372 4.214900 7.179045 2.944579 4.279221 17 C 1.718070 6.317933 9.539630 4.986051 5.938710 18 C 2.539674 6.326345 8.791286 4.078874 5.341594 19 C 8.191798 11.531999 12.235172 7.952726 9.112482 20 C 3.986162 7.606797 9.483324 4.745787 6.033881 21 C 4.704434 8.679459 10.821088 6.055615 7.003037 22 C 6.078739 9.901811 11.612039 6.936522 7.901453 23 C 6.760776 10.171915 11.197720 6.738399 7.949375 24 C 6.292565 9.279710 9.911116 5.592433 7.110264 25 C 4.975543 7.966983 8.982763 4.463912 6.103928 26 C 5.264987 2.373994 3.622691 2.358619 2.976983 27 C 6.429318 3.622535 2.346877 2.646036 3.597273 28 C 7.599603 4.074952 1.344735 4.030307 4.596916 29 C 7.843137 3.614803 2.351432 4.943928 5.070138 30 C 6.923270 2.342296 3.608099 4.795648 4.648519 31 C 5.599424 1.354713 4.065251 3.684866 3.639296 32 H 8.067256 6.891127 6.626808 4.773952 3.125256 33 H 6.766945 3.347224 4.892618 4.257371 2.133260 34 H 4.128487 4.781965 5.735695 0.974167 3.235994 35 H 2.848599 2.275347 6.230470 3.357361 4.115285 36 H 2.454009 7.228641 10.618476 6.048614 6.863988 37 H 4.432447 8.683309 11.343824 6.556837 7.249519 38 H 6.777525 10.756118 12.651129 7.953397 8.739232 39 H 7.115057 9.725051 9.756056 5.781406 7.442284 40 H 4.914924 7.361410 7.990825 3.628383 5.628116 41 H 6.571777 4.511269 2.587181 2.247412 3.718503 42 H 8.877316 4.500977 2.596280 5.987324 6.032059 43 H 7.362435 2.555058 4.506448 5.765067 5.382129 44 H 4.131597 2.332972 6.145298 3.360435 2.075458 45 H 3.541311 3.867431 6.737471 2.710002 2.045606 46 H 4.208542 4.652480 5.517170 2.615158 5.169193 47 H 3.467404 4.385124 6.609555 3.938013 5.954653 48 H 4.613147 3.475329 4.914349 3.347479 5.237786 6 7 8 9 10 6 N 0.000000 7 N 2.261314 0.000000 8 N 4.470945 6.429950 0.000000 9 N 9.126513 11.223616 7.624474 0.000000 10 C 1.320034 1.359443 5.757054 9.913467 0.000000 11 C 2.203445 1.321400 5.648710 11.281498 2.088135 12 C 2.437896 3.601944 3.345324 9.962419 3.474717 13 C 3.300908 4.375552 2.955866 9.968061 4.273076 14 C 4.630073 5.868057 2.474426 10.036943 5.726360 15 C 5.748049 6.878224 3.182453 10.375518 6.760702 16 C 4.755347 6.435808 1.302891 8.885166 6.014235 17 C 6.081071 8.070177 2.305121 7.760307 7.399193 18 C 5.278059 7.382543 1.379635 6.862159 6.584867 19 C 8.204028 10.357252 6.482218 1.159829 9.076170 20 C 5.642381 7.870006 2.463318 5.387550 6.872594 21 C 6.527195 8.778631 3.726335 4.831193 7.719495 22 C 7.234620 9.489999 4.871047 3.508652 8.320889 23 C 7.158945 9.373658 5.079629 2.595311 8.150500 24 C 6.359510 8.525527 4.247556 3.509407 7.348701 25 C 5.550180 7.734701 2.868467 4.832172 6.669340 26 C 3.994966 4.276692 4.420952 11.309345 4.591437 27 C 4.335529 4.331800 5.188030 11.483607 4.666982 28 C 5.397813 4.862347 6.539099 12.798261 5.478810 29 C 6.091637 5.321160 7.209237 13.882960 6.156816 30 C 5.855107 5.272464 6.682158 13.748352 6.099483 31 C 4.875239 4.768985 5.351398 12.526776 5.365585 32 H 2.099250 2.151314 6.390599 9.632451 1.080819 33 H 3.231602 2.148642 6.123331 12.218291 3.147737 34 H 3.263461 5.011433 1.927899 8.129972 4.385236 35 H 5.106349 6.101998 3.316551 10.930987 6.141956 36 H 6.952640 8.968028 3.347864 7.718483 8.259913 37 H 6.892499 9.098639 4.065760 5.634844 8.110230 38 H 8.053061 10.292366 5.827916 3.491067 9.109381 39 H 6.620866 8.673383 4.887697 3.492390 7.487704 40 H 5.162548 7.231955 2.525349 5.645750 6.252152 41 H 4.127797 4.409776 4.938379 10.682843 4.473079 42 H 7.027822 6.028140 8.283963 14.885538 6.964771 43 H 6.654080 5.950477 7.440820 14.657866 6.873162 44 H 3.262290 3.969333 4.037324 10.875617 4.124870 45 H 2.521379 4.195818 2.736924 9.113856 3.755238 46 H 5.644323 6.908323 3.002435 9.651984 6.641689 47 H 6.655725 7.875184 3.486611 10.576291 7.731671 48 H 6.075109 6.861165 4.184990 11.331919 6.939132 11 12 13 14 15 11 C 0.000000 12 C 2.522823 0.000000 13 C 3.345426 1.553561 0.000000 14 C 4.760680 2.549379 1.563862 0.000000 15 C 5.838825 3.921354 2.560204 1.535521 0.000000 16 C 5.442662 2.967949 2.521245 1.506469 2.487545 17 C 7.220291 4.774728 4.810339 3.917138 4.684092 18 C 6.667036 4.355012 4.256427 3.668948 4.359837 19 C 10.327487 8.891844 8.889493 8.909666 9.277436 20 C 7.370430 5.318430 5.261457 4.931492 5.495305 21 C 8.339164 6.338354 6.492142 6.137631 6.787287 22 C 9.209649 7.409963 7.554245 7.334123 7.902721 23 C 9.212731 7.603433 7.588087 7.528307 7.942813 24 C 8.345355 6.779590 6.570042 6.589338 6.879486 25 C 7.381438 5.594334 5.322415 5.229929 5.568382 26 C 3.218277 2.512382 1.526217 2.538083 3.003626 27 C 3.604320 3.567594 2.533088 3.629257 3.682405 28 C 4.236529 4.702389 3.806415 4.778998 4.685204 29 C 4.540116 5.064205 4.350952 5.133789 5.126477 30 C 4.234166 4.383327 3.849060 4.427642 4.659276 31 C 3.577189 3.107876 2.563004 3.125088 3.625386 32 H 3.131746 4.461318 5.200982 6.635789 7.615168 33 H 1.080485 2.855213 3.537821 4.813313 5.837771 34 H 4.370998 2.654295 1.924539 2.489202 3.077207 35 H 4.874019 2.750389 2.166533 1.092140 2.154575 36 H 8.144378 5.732762 5.869366 4.953819 5.684003 37 H 8.577645 6.487591 6.781268 6.303503 7.067216 38 H 10.037467 8.262325 8.510658 8.263555 8.883168 39 H 8.598615 7.242845 6.914791 7.064632 7.216610 40 H 6.848713 5.128699 4.619376 4.608402 4.789687 41 H 3.909966 3.807494 2.725249 3.871166 3.833194 42 H 5.363662 6.108775 5.433803 6.185468 6.094389 43 H 4.889739 5.066409 4.698337 5.102193 5.372349 44 H 2.734600 1.090387 2.190272 2.808491 4.227306 45 H 3.309233 1.090325 2.180533 2.761492 4.198261 46 H 6.021879 4.220161 2.781459 2.169419 1.092021 47 H 6.795412 4.715581 3.510939 2.171644 1.092363 48 H 5.800461 4.242466 2.824762 2.173966 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431353 0.000000 18 C 2.226555 1.365990 0.000000 19 C 7.735023 6.613765 5.702333 0.000000 20 C 3.596564 2.537533 1.474695 4.227721 0.000000 21 C 4.716967 3.034831 2.503570 3.719638 1.400226 22 C 5.972939 4.411673 3.775488 2.453570 2.420874 23 C 6.316508 5.202799 4.266860 1.435482 2.792239 24 C 5.538439 4.939324 3.764791 2.453887 2.420973 25 C 4.155803 3.756622 2.486841 3.720242 1.399827 26 C 3.866634 6.243155 5.748851 10.259927 6.750082 27 C 4.882319 7.241206 6.555584 10.499996 7.364986 28 C 6.137996 8.535016 7.909610 11.835980 8.746526 29 C 6.585700 8.991321 8.551641 12.881162 9.539864 30 C 5.874082 8.213813 7.955394 12.695064 9.080203 31 C 4.527643 6.847973 6.598199 11.452111 7.747495 32 H 6.809987 8.017757 7.115068 8.890411 7.194022 33 H 5.698039 7.609719 7.193076 11.233145 8.048709 34 H 2.454434 4.196808 3.177012 7.072845 3.773532 35 H 2.120037 4.267150 4.329066 9.790289 5.699088 36 H 3.489772 1.079771 2.208709 6.611338 2.939981 37 H 4.822907 2.753604 2.729203 4.584800 2.161087 38 H 6.859616 5.077251 4.648695 2.675226 3.403704 39 H 6.179895 5.875685 4.633393 2.675753 3.403954 40 H 3.778465 4.022952 2.686420 4.593765 2.150862 41 H 4.904306 7.144014 6.284322 9.742322 6.906690 42 H 7.650911 10.059138 9.629502 13.899891 10.611793 43 H 6.517588 8.772662 8.654725 13.586588 9.854594 44 H 3.356973 5.096296 4.951701 9.788459 6.059822 45 H 2.578811 3.930219 3.508489 8.030291 4.423015 46 H 2.771857 4.806147 4.202757 8.590972 5.103251 47 H 2.697521 4.501149 4.416767 9.468441 5.611701 48 H 3.440358 5.716534 5.412654 10.250101 6.538715 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407654 1.399663 0.000000 24 C 2.789117 2.426567 1.399106 0.000000 25 C 2.414317 2.789096 2.407624 1.386132 0.000000 26 C 8.006323 9.043043 8.998966 7.905678 6.703344 27 C 8.679776 9.582243 9.339083 8.133317 7.057929 28 C 10.062973 10.965577 10.699693 9.473814 8.422801 29 C 10.818806 11.821092 11.682111 10.511728 9.379233 30 C 10.293934 11.396726 11.420314 10.344037 9.121971 31 C 8.937362 10.064556 10.148261 9.122576 7.868139 32 H 7.951849 8.385075 8.109331 7.360696 6.872816 33 H 9.046217 10.004163 10.065875 9.180597 8.133423 34 H 5.092790 5.979280 5.819170 4.709989 3.527815 35 H 6.793370 8.061494 8.385863 7.534779 6.162490 36 H 2.942587 4.261910 5.272345 5.281348 4.281188 37 H 1.084408 2.133433 3.385720 3.873288 3.401892 38 H 2.146909 1.083868 2.157468 3.408314 3.872938 39 H 3.873090 3.408426 2.156905 1.083980 2.147663 40 H 3.395591 3.872646 3.390813 2.142508 1.083567 41 H 8.240184 9.027729 8.652624 7.394112 6.420549 42 H 11.896827 12.887979 12.721017 11.531001 10.420416 43 H 11.021289 12.176250 12.283221 11.253311 9.998517 44 H 6.997206 8.149530 8.469885 7.717794 6.493611 45 H 5.341421 6.429039 6.724762 6.024247 4.851310 46 H 6.461983 7.449113 7.319541 6.159833 4.928354 47 H 6.817031 7.974541 8.117444 7.144919 5.828589 48 H 7.844310 8.946467 8.938422 7.825022 6.542908 26 27 28 29 30 26 C 0.000000 27 C 1.393733 0.000000 28 C 2.405796 1.385319 0.000000 29 C 2.825140 2.428874 1.384968 0.000000 30 C 2.442993 2.785984 2.380803 1.390395 0.000000 31 C 1.394872 2.378971 2.720552 2.394032 1.384299 32 H 5.561929 5.495509 6.274185 7.042047 7.095013 33 H 3.048173 3.539590 3.914488 3.897777 3.446237 34 H 3.196832 3.609071 4.993440 5.876959 5.635017 35 H 2.758262 4.039956 4.998488 5.055457 4.099266 36 H 7.296785 8.316383 9.605148 10.031063 9.209062 37 H 8.304786 9.118923 10.487702 11.129126 10.479932 38 H 10.014372 10.598375 11.982575 12.807942 12.337852 39 H 8.132876 8.176117 9.463622 10.594369 10.568280 40 H 5.898869 6.138669 7.481843 8.487215 8.320987 41 H 2.145982 1.081632 2.146032 3.402906 3.867510 42 H 3.908118 3.404804 2.147619 1.083162 2.162273 43 H 3.410091 3.868882 3.377356 2.162252 1.083391 44 H 2.751949 3.991965 4.927388 4.986542 4.058019 45 H 3.461338 4.469280 5.690161 6.121492 5.430675 46 H 3.332373 3.678430 4.770861 5.476417 5.248641 47 H 4.010322 4.743078 5.666943 5.990288 5.425996 48 H 2.668828 3.205831 3.956811 4.271282 3.876170 31 32 33 34 35 31 C 0.000000 32 H 6.402728 0.000000 33 H 2.984644 4.162578 0.000000 34 H 4.434882 5.021014 4.936191 0.000000 35 H 2.823637 7.125722 4.719725 3.491886 0.000000 36 H 7.845590 8.831516 8.538840 5.236971 5.212238 37 H 9.101244 8.409701 9.218402 5.623257 6.806174 38 H 10.991067 9.131433 10.836188 7.000004 8.928314 39 H 9.423235 7.408647 9.460224 4.996427 8.072338 40 H 7.125131 6.520232 7.560660 2.753125 5.623835 41 H 3.366996 5.156383 4.121477 3.169312 4.522482 42 H 3.386796 7.800937 4.659825 6.930346 6.062775 43 H 2.135575 7.887774 3.963533 6.556600 4.571942 44 H 2.820865 5.160804 2.697699 3.633214 2.563519 45 H 4.113536 4.604345 3.797362 2.539292 3.069907 46 H 4.259141 7.388391 6.178336 2.649081 3.061390 47 H 4.433065 8.585626 6.758532 3.890597 2.512757 48 H 3.077213 7.833796 5.640345 3.743929 2.474063 36 37 38 39 40 36 H 0.000000 37 H 2.336589 0.000000 38 H 4.726929 2.457514 0.000000 39 H 6.291732 4.957226 4.303247 0.000000 40 H 4.747349 4.297980 4.956496 2.472233 0.000000 41 H 8.219750 8.790850 10.066174 7.334410 5.456573 42 H 11.094991 12.212200 13.879329 11.572897 9.508705 43 H 9.718839 11.123563 13.085592 11.529972 9.239088 44 H 5.986453 7.000552 8.945808 8.242425 6.075841 45 H 4.835793 5.446936 7.241120 6.598864 4.560813 46 H 5.817015 6.899463 8.476097 6.381102 4.040967 47 H 5.393118 7.007488 8.908425 7.555954 5.157762 48 H 6.714346 8.125959 9.937002 8.086133 5.700470 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474738 5.983468 4.537870 0.000000 45 H 4.538660 7.176653 6.087090 1.772036 0.000000 46 H 3.517994 6.436349 6.083119 4.762134 4.410772 47 H 4.911905 6.909804 6.006496 4.907731 4.852633 48 H 3.563753 5.172568 4.574459 4.424450 4.755940 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774566 1.771208 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729774 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4924705030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4500148950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000023 0.000003 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3667 3570. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3673 3672. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004401 0.000001555 0.000003119 2 9 0.000000154 0.000001257 0.000000681 3 9 -0.000001490 -0.000000298 0.000000049 4 8 0.000001930 0.000003487 -0.000006968 5 7 0.000004698 0.000000411 -0.000004694 6 7 0.000001691 -0.000003874 0.000005460 7 7 -0.000001385 -0.000002378 -0.000001298 8 7 0.000000662 0.000001514 -0.000001105 9 7 0.000001968 -0.000005079 -0.000001473 10 6 0.000002646 -0.000000864 -0.000003672 11 6 0.000002751 0.000005491 -0.000000267 12 6 -0.000000507 -0.000001062 -0.000000045 13 6 -0.000002853 -0.000001484 0.000002181 14 6 -0.000001726 0.000001111 -0.000002036 15 6 -0.000002317 0.000001657 0.000002623 16 6 -0.000002756 -0.000000924 -0.000007087 17 6 0.000000587 -0.000000446 0.000002968 18 6 -0.000002509 0.000000668 0.000005351 19 6 -0.000003479 0.000002490 -0.000002414 20 6 0.000001885 0.000000334 0.000002555 21 6 0.000002675 -0.000001072 -0.000005854 22 6 0.000000149 -0.000002110 0.000001385 23 6 -0.000002555 -0.000002968 0.000001140 24 6 -0.000000994 -0.000001793 -0.000006100 25 6 -0.000003294 -0.000000090 0.000002054 26 6 -0.000000114 0.000002947 0.000003401 27 6 -0.000001230 -0.000001687 -0.000000800 28 6 -0.000002013 0.000003084 -0.000005631 29 6 0.000001120 -0.000000259 0.000002837 30 6 -0.000001227 -0.000001580 0.000001333 31 6 0.000000195 0.000002226 -0.000000987 32 1 0.000001586 -0.000002538 -0.000000092 33 1 0.000003585 -0.000001843 0.000001915 34 1 0.000000468 -0.000004087 0.000004699 35 1 0.000002657 0.000000838 0.000001634 36 1 0.000000008 0.000001063 0.000001914 37 1 -0.000000738 0.000000355 0.000000891 38 1 0.000001209 -0.000001052 -0.000001022 39 1 -0.000000160 -0.000002536 -0.000002189 40 1 -0.000000038 -0.000001661 -0.000002052 41 1 -0.000000316 -0.000001665 0.000000265 42 1 -0.000000634 0.000000906 0.000000656 43 1 -0.000000051 0.000002803 0.000001391 44 1 -0.000000124 0.000001896 0.000001923 45 1 0.000001681 0.000000333 0.000000602 46 1 -0.000002721 0.000001993 0.000000677 47 1 -0.000001494 0.000002312 0.000001113 48 1 -0.000001978 0.000002615 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007087 RMS 0.000002432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005935 RMS 0.000001392 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 DE= 1.10D-09 DEPred=-1.20D-10 R=-9.22D+00 Trust test=-9.22D+00 RLast= 3.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00000 0.00264 0.00348 0.00386 0.00561 Eigenvalues --- 0.00744 0.00850 0.00920 0.01204 0.01559 Eigenvalues --- 0.01640 0.01716 0.01763 0.01815 0.01949 Eigenvalues --- 0.01989 0.02015 0.02101 0.02126 0.02143 Eigenvalues --- 0.02196 0.02217 0.02248 0.02303 0.02315 Eigenvalues --- 0.02370 0.02431 0.02464 0.02703 0.02776 Eigenvalues --- 0.03105 0.03402 0.03528 0.04235 0.04497 Eigenvalues --- 0.04876 0.04937 0.05105 0.05256 0.05471 Eigenvalues --- 0.05572 0.05652 0.06191 0.06485 0.07073 Eigenvalues --- 0.07859 0.08079 0.08200 0.08700 0.10860 Eigenvalues --- 0.11977 0.13214 0.13816 0.13925 0.14278 Eigenvalues --- 0.14861 0.14939 0.15190 0.15430 0.15541 Eigenvalues --- 0.15756 0.15903 0.15960 0.16315 0.16649 Eigenvalues --- 0.16929 0.18355 0.18977 0.19384 0.19950 Eigenvalues --- 0.20762 0.21276 0.21459 0.21883 0.22185 Eigenvalues --- 0.22518 0.22692 0.23269 0.23672 0.23947 Eigenvalues --- 0.24675 0.25078 0.26026 0.26987 0.27711 Eigenvalues --- 0.28557 0.29355 0.30334 0.30935 0.31239 Eigenvalues --- 0.31866 0.32769 0.33436 0.34011 0.34226 Eigenvalues --- 0.34366 0.34688 0.34950 0.35156 0.35270 Eigenvalues --- 0.35396 0.35501 0.35570 0.35620 0.35711 Eigenvalues --- 0.35933 0.36226 0.36487 0.36649 0.36904 Eigenvalues --- 0.37671 0.38029 0.38423 0.40034 0.40740 Eigenvalues --- 0.41242 0.41747 0.42981 0.43883 0.44035 Eigenvalues --- 0.44708 0.45132 0.46237 0.47319 0.47448 Eigenvalues --- 0.47964 0.48710 0.49650 0.50312 0.50880 Eigenvalues --- 0.51248 0.51839 0.53237 0.54389 0.58707 Eigenvalues --- 0.61103 0.65484 1.27801 Eigenvalue 1 is 3.65D-08 Eigenvector: D55 D61 D75 D54 D60 1 0.21614 0.21336 0.21308 0.21054 0.20776 D76 D58 D56 D62 D57 1 0.20239 0.19701 0.19470 0.19192 0.19142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 174 173 172 171 170 RFO step: Lambda=-9.01200298D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05775 0.84528 0.40008 -0.43832 0.13521 Iteration 1 RMS(Cart)= 0.00021220 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 3.27560 0.00000 0.00000 0.00004 0.00004 3.27564 R2 3.24668 0.00000 0.00000 0.00002 0.00002 3.24670 R3 2.56004 0.00000 0.00000 0.00001 0.00001 2.56004 R4 2.54118 0.00000 0.00000 -0.00002 -0.00002 2.54116 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84091 0.00001 0.00001 0.00000 0.00001 1.84092 R7 2.55553 0.00000 0.00001 0.00000 0.00000 2.55553 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73543 0.00000 0.00001 -0.00002 -0.00001 2.73542 R10 2.49450 0.00000 0.00000 0.00002 0.00002 2.49452 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 -0.00002 -0.00003 2.49706 R13 2.46211 0.00000 0.00000 0.00002 0.00002 2.46213 R14 2.60713 0.00000 0.00001 0.00000 0.00002 2.60715 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00001 0.00001 2.04246 R17 2.04182 0.00000 -0.00001 -0.00002 -0.00003 2.04179 R18 2.93581 0.00000 0.00000 0.00005 0.00005 2.93586 R19 2.06053 0.00000 0.00001 0.00001 0.00001 2.06055 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 -0.00003 -0.00002 2.95525 R22 2.88413 0.00000 0.00001 0.00003 0.00004 2.88417 R23 2.90171 0.00000 -0.00002 0.00001 -0.00001 2.90171 R24 2.84681 0.00000 -0.00001 0.00005 0.00004 2.84685 R25 2.06385 0.00000 -0.00001 0.00000 -0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00001 0.00001 2.06363 R27 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06425 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 -0.00001 -0.00002 -0.00003 2.58132 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 -0.00001 -0.00001 -0.00003 2.78674 R32 2.71267 0.00000 -0.00001 0.00002 0.00001 2.71268 R33 2.64604 0.00000 -0.00001 0.00000 -0.00001 2.64603 R34 2.64529 0.00000 0.00000 0.00001 0.00001 2.64530 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04923 0.00000 0.00000 -0.00001 0.00000 2.04923 R37 2.64498 0.00000 0.00000 0.00001 0.00001 2.64499 R38 2.04821 0.00000 0.00000 0.00001 0.00000 2.04822 R39 2.64393 0.00000 0.00001 0.00001 0.00002 2.64395 R40 2.61941 0.00000 -0.00001 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63377 0.00000 0.00000 0.00000 0.00001 2.63378 R44 2.63593 0.00000 0.00000 -0.00001 -0.00001 2.63592 R45 2.61787 0.00000 0.00001 0.00001 0.00002 2.61789 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 -0.00001 0.00001 0.00000 2.61721 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04688 R50 2.61595 0.00000 0.00000 -0.00002 -0.00002 2.61593 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56326 0.00000 0.00001 0.00000 0.00001 1.56327 A2 1.86092 0.00000 0.00001 -0.00001 0.00000 1.86092 A3 1.91279 0.00000 0.00000 0.00002 0.00002 1.91281 A4 2.11268 0.00000 -0.00001 0.00000 -0.00001 2.11267 A5 2.25581 0.00000 0.00002 -0.00002 0.00000 2.25581 A6 1.78830 0.00000 0.00000 0.00000 -0.00001 1.78829 A7 1.78569 0.00000 0.00000 0.00003 0.00003 1.78572 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 -0.00002 -0.00002 2.00901 A10 2.12274 0.00000 -0.00001 -0.00001 -0.00002 2.12272 A11 2.15139 0.00000 0.00000 0.00004 0.00004 2.15143 A12 1.92895 0.00000 0.00000 -0.00002 -0.00002 1.92893 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95450 0.00000 0.00001 0.00002 0.00003 1.95453 A16 1.90090 0.00000 0.00000 -0.00001 0.00000 1.90090 A17 1.86005 0.00000 -0.00001 0.00007 0.00006 1.86010 A18 1.93121 0.00000 0.00001 -0.00005 -0.00004 1.93117 A19 1.91788 0.00000 -0.00001 -0.00002 -0.00003 1.91785 A20 1.89718 0.00000 -0.00001 -0.00001 -0.00002 1.89716 A21 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0.00000 -0.00002 -0.00001 0.02703 D103 0.00168 0.00000 0.00004 0.00003 0.00007 0.00174 D104 3.13829 0.00000 0.00002 0.00001 0.00002 3.13832 D105 -0.02229 0.00000 -0.00001 0.00003 0.00003 -0.02227 D106 3.10857 0.00000 -0.00001 0.00001 0.00000 3.10857 D107 -3.13278 0.00000 -0.00002 0.00001 -0.00001 -3.13280 D108 -0.00192 0.00000 -0.00002 -0.00001 -0.00004 -0.00195 D109 3.13927 0.00000 -0.00002 -0.00002 -0.00004 3.13923 D110 -0.00035 0.00000 -0.00002 -0.00002 -0.00004 -0.00039 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14046 0.00000 -0.00001 -0.00001 -0.00001 -3.14048 D114 0.00053 0.00000 -0.00001 0.00001 0.00001 0.00054 D115 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D116 3.14015 0.00000 -0.00001 0.00002 0.00001 3.14016 D117 0.00064 0.00000 0.00002 0.00002 0.00004 0.00068 D118 3.14118 0.00000 -0.00001 0.00001 0.00000 3.14118 D119 -3.14035 0.00000 0.00003 0.00000 0.00002 -3.14032 D120 0.00019 0.00000 -0.00001 -0.00001 -0.00002 0.00017 D121 3.13181 0.00000 -0.00001 -0.00003 -0.00004 3.13177 D122 0.00076 0.00000 -0.00001 -0.00001 -0.00002 0.00074 D123 -0.00874 0.00000 0.00003 -0.00003 0.00000 -0.00874 D124 -3.13980 0.00000 0.00003 -0.00001 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000842 0.000006 NO RMS Displacement 0.000212 0.000004 NO Predicted change in Energy=-1.709316D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927326 6.676742 2 9 0 -2.008267 10.811794 2.835569 3 9 0 2.410878 9.471129 -0.001111 4 8 0 1.072938 8.393648 4.469857 5 7 0 1.117463 11.168817 5.085050 6 7 0 2.150318 10.905568 5.917340 7 7 0 2.701992 12.548055 4.464271 8 7 0 -0.511181 7.358243 6.486067 9 7 0 3.789633 4.282388 11.979128 10 6 0 3.071397 11.757235 5.506495 11 6 0 1.466634 12.143282 4.227404 12 6 0 -0.105084 10.396072 5.144779 13 6 0 -0.064678 9.169011 4.192766 14 6 0 -1.365163 8.319106 4.371723 15 6 0 -1.373340 7.103820 3.433200 16 6 0 -1.499113 7.859079 5.799987 17 6 0 -2.209169 7.235572 8.040229 18 6 0 -0.890785 7.007302 7.765191 19 6 0 2.997939 4.744923 11.268853 20 6 0 0.109893 6.429452 8.681389 21 6 0 -0.108195 6.399122 10.064187 22 6 0 0.832990 5.844382 10.916437 23 6 0 2.017688 5.316860 10.389865 24 6 0 2.251482 5.349551 9.010805 25 6 0 1.300844 5.903103 8.167463 26 6 0 0.061739 9.652626 2.750707 27 6 0 1.187290 9.326277 1.996300 28 6 0 1.312258 9.800774 0.700779 29 6 0 0.351501 10.601139 0.105380 30 6 0 -0.777074 10.932887 0.846634 31 6 0 -0.900381 10.457729 2.140959 32 1 0 4.041711 11.814227 5.979168 33 1 0 0.798865 12.522326 3.467255 34 1 0 0.906309 7.948263 5.320082 35 1 0 -2.219974 8.956469 4.135439 36 1 0 -2.757639 7.021851 8.945442 37 1 0 -1.011375 6.826388 10.485670 38 1 0 0.658481 5.826311 11.986013 39 1 0 3.170320 4.941141 8.605885 40 1 0 1.475751 5.924851 7.098324 41 1 0 1.960973 8.706687 2.429260 42 1 0 0.483848 10.954915 -0.909791 43 1 0 -1.560722 11.555943 0.432594 44 1 0 -0.946004 11.045444 4.899567 45 1 0 -0.211338 10.061281 6.176979 46 1 0 -0.493648 6.482600 3.614159 47 1 0 -2.269496 6.501848 3.599856 48 1 0 -1.365006 7.426186 2.389608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903489 0.000000 3 F 8.727972 5.419684 0.000000 4 O 4.649576 4.244072 4.789635 0.000000 5 N 5.471340 3.867534 5.515804 2.842887 0.000000 6 N 5.991574 5.176866 6.095372 3.092846 1.352330 7 N 7.660130 5.277672 5.430640 4.462393 2.190525 8 N 2.553228 5.243512 7.422007 2.765248 4.374450 9 N 9.348966 12.643317 13.128218 8.981761 10.104045 10 C 7.267254 5.816416 5.999690 4.047490 2.083678 11 C 6.607623 3.973034 5.090416 3.778033 1.344268 12 C 4.096451 3.021156 5.802221 2.419289 1.447523 13 C 4.035617 2.884139 4.879370 1.404328 2.488544 14 C 2.848864 2.997807 5.891292 2.441213 3.846182 15 C 3.717740 3.809116 5.631958 2.953403 5.045483 16 C 1.733395 4.214919 7.179099 2.944563 4.279249 17 C 1.718081 6.318086 9.539691 4.986073 5.938854 18 C 2.539667 6.326460 8.791295 4.078896 5.341762 19 C 8.191759 11.532099 12.234940 7.952683 9.112740 20 C 3.986145 7.606914 9.483255 4.745790 6.034106 21 C 4.704415 8.679566 10.820960 6.055554 7.003145 22 C 6.078720 9.901936 11.611885 6.936477 7.901621 23 C 6.760730 10.172021 11.197541 6.738373 7.949646 24 C 6.292532 9.279822 9.910976 5.592468 7.110655 25 C 4.975507 7.967092 8.982682 4.463971 6.104313 26 C 5.265076 2.373983 3.622692 2.358607 2.977003 27 C 6.429410 3.622529 2.346870 2.646008 3.597250 28 C 7.599739 4.074969 1.344723 4.030289 4.596881 29 C 7.843269 3.614805 2.351445 4.943900 5.070115 30 C 6.923388 2.342298 3.608108 4.795626 4.648559 31 C 5.599532 1.354716 4.065253 3.684859 3.639369 32 H 8.067211 6.891250 6.626723 4.774096 3.125257 33 H 6.766983 3.347378 4.892642 4.257500 2.133248 34 H 4.128502 4.781983 5.735673 0.974174 3.236015 35 H 2.848635 2.275239 6.230626 3.357360 4.115183 36 H 2.454021 7.228816 10.618538 6.048637 6.864137 37 H 4.432415 8.683392 11.343678 6.556727 7.249506 38 H 6.777533 10.756264 12.650957 7.953338 8.739355 39 H 7.115038 9.725168 9.755918 5.781483 7.442746 40 H 4.914894 7.361500 7.990777 3.628506 5.628572 41 H 6.571837 4.511256 2.587177 2.247363 3.718443 42 H 8.877462 4.500982 2.596298 5.987298 6.032026 43 H 7.362560 2.555062 4.506457 5.765047 5.382182 44 H 4.131666 2.333042 6.145223 3.360475 2.075456 45 H 3.541246 3.867460 6.737439 2.710097 2.045644 46 H 4.208651 4.652117 5.517042 2.615055 5.169123 47 H 3.467345 4.384975 6.609803 3.937978 5.954653 48 H 4.613089 3.474911 4.914736 3.347684 5.237876 6 7 8 9 10 6 N 0.000000 7 N 2.261309 0.000000 8 N 4.471079 6.430109 0.000000 9 N 9.126837 11.223961 7.624409 0.000000 10 C 1.320044 1.359444 5.757218 9.913838 0.000000 11 C 2.203461 1.321385 5.648885 11.281808 2.088150 12 C 2.437883 3.601916 3.345501 9.962644 3.474714 13 C 3.300908 4.375628 2.955922 9.968061 4.273144 14 C 4.630046 5.868077 2.474468 10.036913 5.726387 15 C 5.748078 6.878309 3.182458 10.375435 6.760806 16 C 4.755335 6.435831 1.302901 8.885118 6.014259 17 C 6.081173 8.070283 2.305132 7.760274 7.399299 18 C 5.278195 7.382687 1.379644 6.862123 6.585018 19 C 8.204310 10.357548 6.482161 1.159831 9.076491 20 C 5.642599 7.870221 2.463296 5.387528 6.872826 21 C 6.527272 8.778701 3.726293 4.831213 7.719568 22 C 7.234772 9.490145 4.871011 3.508686 8.321044 23 C 7.159241 9.373960 5.079573 2.595318 8.150830 24 C 6.359960 8.525984 4.247523 3.509371 7.349208 25 C 5.550614 7.735130 2.868442 4.832141 6.669817 26 C 3.994946 4.276769 4.421012 11.309307 4.591491 27 C 4.335451 4.331866 5.188060 11.483460 4.667000 28 C 5.397723 4.862384 6.539147 12.798091 5.478796 29 C 6.091576 5.321205 7.209283 13.882840 6.156820 30 C 5.855120 5.272568 6.682214 13.748323 6.099556 31 C 4.875282 4.769102 5.351472 12.526797 5.365684 32 H 2.099250 2.151340 6.390741 9.632843 1.080822 33 H 3.231601 2.148626 6.123496 12.218562 3.147740 34 H 3.263423 5.011485 1.927932 8.129889 4.385273 35 H 5.106232 6.101916 3.316587 10.930959 6.141880 36 H 6.952748 8.968133 3.347874 7.718463 8.260017 37 H 6.892434 9.098561 4.065697 5.634894 8.110146 38 H 8.053150 10.292443 5.827893 3.491112 9.109455 39 H 6.621410 8.673952 4.887685 3.492316 7.488334 40 H 5.163071 7.232478 2.525346 5.645705 6.252736 41 H 4.127667 4.409818 4.938373 10.682622 4.473060 42 H 7.027750 6.028167 8.284011 14.885398 6.964758 43 H 6.654114 5.950583 7.440884 14.657877 6.873246 44 H 3.262305 3.969282 4.037512 10.875908 4.124866 45 H 2.521439 4.195821 2.737125 9.114181 3.755285 46 H 5.644275 6.908296 3.002484 9.651950 6.641706 47 H 6.655692 7.875248 3.486444 10.575975 7.731721 48 H 6.075236 6.861358 4.185045 11.331931 6.939354 11 12 13 14 15 11 C 0.000000 12 C 2.522819 0.000000 13 C 3.345505 1.553590 0.000000 14 C 4.760695 2.549354 1.563849 0.000000 15 C 5.838868 3.921339 2.560185 1.535517 0.000000 16 C 5.442707 2.967987 2.521247 1.506488 2.487552 17 C 7.220442 4.774890 4.810406 3.917184 4.684089 18 C 6.667207 4.355186 4.256485 3.668991 4.359854 19 C 10.327759 8.892048 8.889499 8.909649 9.277388 20 C 7.370657 5.318637 5.261502 4.931511 5.495292 21 C 8.339274 6.338469 6.492131 6.137626 6.787281 22 C 9.209821 7.410121 7.554252 7.334126 7.902715 23 C 9.213013 7.603649 7.588106 7.528293 7.942763 24 C 8.345759 6.779892 6.570113 6.589345 6.879424 25 C 7.381827 5.594642 5.322501 5.229943 5.568323 26 C 3.218343 2.512394 1.526237 2.538113 3.003607 27 C 3.604355 3.567578 2.533104 3.629331 3.682501 28 C 4.236538 4.702379 3.806448 4.779095 4.685309 29 C 4.540133 5.064195 4.350967 5.133838 5.126470 30 C 4.234252 4.383354 3.849073 4.427635 4.659143 31 C 3.577303 3.107931 2.563026 3.125066 3.625228 32 H 3.131769 4.461309 5.201041 6.635815 7.615291 33 H 1.080470 2.855200 3.537908 4.813329 5.837794 34 H 4.371051 2.654320 1.924548 2.489275 3.077369 35 H 4.873942 2.750270 2.166508 1.092136 2.154584 36 H 8.144533 5.732928 5.869435 4.953864 5.683997 37 H 8.577632 6.487613 6.781206 6.303469 7.067200 38 H 10.037591 8.262459 8.510658 8.263569 8.883182 39 H 8.599097 7.243190 6.914892 7.064657 7.216557 40 H 6.849171 5.129054 4.619499 4.608427 4.789616 41 H 3.909972 3.807448 2.725245 3.871248 3.833369 42 H 5.363661 6.108761 5.433822 6.185525 6.094395 43 H 4.889829 5.066445 4.698349 5.102166 5.372164 44 H 2.734569 1.090394 2.190274 2.808422 4.227203 45 H 3.309254 1.090327 2.180540 2.761419 4.198231 46 H 6.021801 4.220077 2.781296 2.169377 1.092025 47 H 6.795458 4.715554 3.510915 2.171641 1.092356 48 H 5.800574 4.242475 2.824830 2.173956 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431384 0.000000 18 C 2.226570 1.365976 0.000000 19 C 7.734981 6.613722 5.702296 0.000000 20 C 3.596555 2.537511 1.474681 4.227697 0.000000 21 C 4.716941 3.034823 2.503540 3.719632 1.400219 22 C 5.972919 4.411656 3.775464 2.453571 2.420871 23 C 6.316466 5.202746 4.266816 1.435487 2.792210 24 C 5.538415 4.939282 3.764776 2.453885 2.420972 25 C 4.155783 3.756574 2.486828 3.720234 1.399831 26 C 3.866675 6.243254 5.748921 10.259905 6.750123 27 C 4.882362 7.241275 6.555619 10.499881 7.364970 28 C 6.138070 8.535118 7.909665 11.835850 8.746521 29 C 6.585759 8.991435 8.551704 12.881073 9.539878 30 C 5.874125 8.213943 7.955475 12.695049 9.080255 31 C 4.527686 6.848110 6.598297 11.452139 7.747573 32 H 6.809994 8.017827 7.115189 8.890742 7.194234 33 H 5.698088 7.609871 7.193237 11.233381 8.048912 34 H 2.454448 4.196824 3.177029 7.072778 3.773519 35 H 2.120053 4.267199 4.329098 9.790267 5.699101 36 H 3.489803 1.079771 2.208698 6.611301 2.939965 37 H 4.822858 2.753602 2.729153 4.584808 2.161072 38 H 6.859611 5.077267 4.648688 2.675216 3.403714 39 H 6.179889 5.875652 4.633397 2.675746 3.403966 40 H 3.778456 4.022911 2.686430 4.593757 2.150880 41 H 4.904328 7.144036 6.284314 9.742140 6.906621 42 H 7.650978 10.059261 9.629568 13.899785 10.611804 43 H 6.517631 8.772811 8.654821 13.586607 9.854668 44 H 3.357024 5.096516 4.951913 9.788721 6.060072 45 H 2.578794 3.930351 3.508682 8.030585 4.423284 46 H 2.771913 4.806254 4.202868 8.590986 5.103323 47 H 2.697433 4.500989 4.416599 9.468166 5.611480 48 H 3.440358 5.716508 5.412693 10.250144 6.538754 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407641 1.399667 0.000000 24 C 2.789138 2.426605 1.399119 0.000000 25 C 2.414330 2.789121 2.407617 1.386131 0.000000 26 C 8.006320 9.043047 8.998964 7.905711 6.703398 27 C 8.679707 9.582168 9.339000 8.133273 7.057922 28 C 10.062919 10.965509 10.699603 9.473756 8.422786 29 C 10.818785 11.821062 11.682055 10.511693 9.379231 30 C 10.293965 11.396759 11.420320 10.344056 9.122006 31 C 8.937415 10.064618 10.148305 9.122637 7.868211 32 H 7.951884 8.385199 8.109666 7.361235 6.873308 33 H 9.046319 10.004319 10.066121 9.180944 8.133759 34 H 5.092699 5.979204 5.819119 4.710014 3.527876 35 H 6.793356 8.061488 8.385843 7.534784 6.162500 36 H 2.942607 4.261908 5.272295 5.281302 4.281136 37 H 1.084407 2.133442 3.385716 3.873307 3.401896 38 H 2.146932 1.083870 2.157469 3.408345 3.872964 39 H 3.873114 3.408461 2.156921 1.083984 2.147680 40 H 3.395609 3.872674 3.390810 2.142502 1.083570 41 H 8.240050 9.027586 8.652478 7.394018 6.420500 42 H 11.896805 12.887944 12.720949 11.530952 10.420404 43 H 11.021353 12.176319 12.283258 11.253351 9.998567 44 H 6.997395 8.149760 8.470154 7.718121 6.493930 45 H 5.341575 6.429254 6.725064 6.024653 4.851717 46 H 6.462075 7.449198 7.319559 6.159816 4.928345 47 H 6.816843 7.974336 8.117165 7.144607 5.828280 48 H 7.844335 8.946513 8.938455 7.825065 6.542945 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405816 1.385330 0.000000 29 C 2.825136 2.428867 1.384968 0.000000 30 C 2.442983 2.785975 2.380811 1.390395 0.000000 31 C 1.394868 2.378966 2.720566 2.394026 1.384290 32 H 5.561984 5.495531 6.274177 7.042061 7.095094 33 H 3.048274 3.539677 3.914563 3.897858 3.446383 34 H 3.196849 3.609072 4.993451 5.876962 5.635024 35 H 2.758320 4.040064 4.998640 5.055571 4.099320 36 H 7.296891 8.316455 9.605256 10.031189 9.209210 37 H 8.304749 9.118825 10.487627 11.129088 10.479945 38 H 10.014373 10.598290 11.982499 12.807914 12.337897 39 H 8.132926 8.176090 9.463569 10.594334 10.568298 40 H 5.898942 6.138693 7.481851 8.487218 8.321014 41 H 2.145978 1.081634 2.146043 3.402905 3.867502 42 H 3.908117 3.404799 2.147613 1.083164 2.162276 43 H 3.410079 3.868870 3.377359 2.162249 1.083389 44 H 2.751924 3.991921 4.927349 4.986498 4.058013 45 H 3.461345 4.469280 5.690165 6.121483 5.430685 46 H 3.332127 3.678249 4.770677 5.476145 5.248293 47 H 4.010376 4.743222 5.667144 5.990424 5.426017 48 H 2.668900 3.206126 3.957089 4.271349 3.876001 31 32 33 34 35 31 C 0.000000 32 H 6.402828 0.000000 33 H 2.984805 4.162590 0.000000 34 H 4.434903 5.021038 4.936250 0.000000 35 H 2.823660 7.125645 4.719661 3.491919 0.000000 36 H 7.845741 8.831580 8.538998 5.236983 5.212290 37 H 9.101272 8.409564 9.218396 5.623114 6.806129 38 H 10.991140 9.131460 10.836307 6.999909 8.928320 39 H 9.423302 7.409337 9.460639 4.996502 8.072361 40 H 7.125198 6.520844 7.561052 2.753290 5.623857 41 H 3.366989 5.156368 4.121533 3.169287 4.522583 42 H 3.386792 7.800934 4.659887 6.930350 6.062903 43 H 2.135565 7.887867 3.963674 6.556610 4.571974 44 H 2.820888 5.160800 2.697641 3.633238 2.563340 45 H 4.113564 4.604387 3.797349 2.539340 3.069709 46 H 4.258803 7.388437 6.178225 2.649192 3.061366 47 H 4.433040 8.585676 6.758593 3.890634 2.512859 48 H 3.077004 7.834056 5.640416 3.744210 2.473996 36 37 38 39 40 36 H 0.000000 37 H 2.336652 0.000000 38 H 4.726971 2.457560 0.000000 39 H 6.291688 4.957249 4.303269 0.000000 40 H 4.747299 4.297986 4.956525 2.472244 0.000000 41 H 8.219769 8.790684 10.066011 7.334341 5.456575 42 H 11.095128 12.212164 13.879295 11.572844 9.508697 43 H 9.719012 11.123615 13.085680 11.530007 9.239119 44 H 5.986688 7.000661 8.946029 8.242781 6.076175 45 H 4.835925 5.446963 7.241300 6.599320 4.561271 46 H 5.817133 6.899558 8.476205 6.381072 4.040918 47 H 5.392956 7.007327 8.908256 7.555643 5.157430 48 H 6.714304 8.125948 9.937056 8.086206 5.700518 41 42 43 44 45 41 H 0.000000 42 H 4.287854 0.000000 43 H 4.950482 2.518630 0.000000 44 H 4.474675 5.983420 4.537878 0.000000 45 H 4.538641 7.176641 6.087102 1.772031 0.000000 46 H 3.517913 6.436088 6.082747 4.761979 4.410748 47 H 4.912075 6.909966 6.006479 4.907662 4.852539 48 H 3.564181 5.172642 4.574178 4.424306 4.755928 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.774583 1.771215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319422 0.0729761 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771337635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346786140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000081 0.000030 -0.000068 Rot= 1.000000 -0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2375 2265. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1400 615. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680110 A.U. after 6 cycles NFock= 6 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 0.000009992 -0.000000924 -0.000000967 2 9 0.000000261 0.000002730 -0.000002300 3 9 0.000002766 -0.000000463 -0.000006277 4 8 -0.000004395 0.000005757 0.000007458 5 7 0.000003459 -0.000014652 -0.000003551 6 7 0.000002714 0.000012097 0.000004886 7 7 0.000020687 0.000005883 -0.000003362 8 7 -0.000008980 0.000018126 -0.000003727 9 7 -0.000000605 0.000003270 -0.000001564 10 6 -0.000007951 -0.000012352 -0.000005403 11 6 -0.000001238 -0.000000734 0.000018803 12 6 -0.000006552 -0.000013674 -0.000010798 13 6 0.000003549 0.000016841 -0.000005244 14 6 -0.000000196 -0.000003661 0.000008940 15 6 0.000005103 0.000003874 0.000005001 16 6 -0.000003449 -0.000009104 -0.000000432 17 6 -0.000008641 0.000012167 0.000000375 18 6 0.000005813 -0.000009389 -0.000012711 19 6 -0.000004457 -0.000011813 -0.000006845 20 6 0.000006462 -0.000002579 0.000001870 21 6 0.000001102 -0.000005923 -0.000000272 22 6 0.000006025 -0.000004640 -0.000006305 23 6 0.000005423 0.000000570 0.000003434 24 6 -0.000005297 0.000003459 0.000005869 25 6 0.000002243 0.000001959 0.000002779 26 6 0.000000813 -0.000008040 0.000006108 27 6 0.000000855 0.000002714 -0.000001569 28 6 -0.000012785 0.000001084 0.000012236 29 6 0.000004920 -0.000002497 -0.000004751 30 6 0.000000588 0.000003259 -0.000003175 31 6 -0.000001996 0.000003507 0.000008936 32 1 0.000000564 -0.000000435 -0.000003893 33 1 -0.000002325 0.000001926 -0.000006099 34 1 0.000000563 -0.000003748 -0.000003403 35 1 -0.000000346 -0.000000518 0.000002467 36 1 -0.000000040 0.000001294 0.000001964 37 1 -0.000000681 0.000001756 0.000002191 38 1 0.000000284 0.000000843 -0.000002986 39 1 -0.000004018 -0.000002943 -0.000001480 40 1 -0.000003971 -0.000002610 -0.000000577 41 1 -0.000000625 -0.000000800 -0.000001456 42 1 -0.000001915 0.000001023 0.000002241 43 1 -0.000001285 0.000003189 0.000000414 44 1 0.000003547 0.000000183 0.000002595 45 1 0.000006658 0.000003553 0.000001763 46 1 -0.000006256 0.000000249 -0.000002606 47 1 -0.000004890 -0.000000462 0.000000174 48 1 -0.000001497 0.000000648 0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020687 RMS 0.000005950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013172 RMS 0.000003153 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 DE= 8.83D-09 DEPred=-1.71D-09 R=-5.16D+00 Trust test=-5.16D+00 RLast= 1.01D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00215 0.00287 0.00432 0.00619 Eigenvalues --- 0.00780 0.00845 0.00946 0.01535 0.01611 Eigenvalues --- 0.01640 0.01741 0.01765 0.01933 0.01973 Eigenvalues --- 0.01991 0.02067 0.02090 0.02118 0.02144 Eigenvalues --- 0.02209 0.02212 0.02244 0.02291 0.02358 Eigenvalues --- 0.02428 0.02432 0.02550 0.02675 0.02722 Eigenvalues --- 0.03125 0.03515 0.03576 0.04283 0.04763 Eigenvalues --- 0.04821 0.04971 0.05150 0.05340 0.05520 Eigenvalues --- 0.05644 0.05795 0.06161 0.06688 0.07080 Eigenvalues --- 0.07881 0.08122 0.08247 0.08911 0.11046 Eigenvalues --- 0.11542 0.13047 0.13346 0.13893 0.14244 Eigenvalues --- 0.14834 0.14957 0.15215 0.15370 0.15440 Eigenvalues --- 0.15706 0.15803 0.15929 0.15963 0.16334 Eigenvalues --- 0.16817 0.17691 0.19313 0.19357 0.20032 Eigenvalues --- 0.20797 0.21351 0.21473 0.21895 0.22474 Eigenvalues --- 0.22521 0.22884 0.23256 0.23780 0.23927 Eigenvalues --- 0.24904 0.25108 0.26411 0.27106 0.28132 Eigenvalues --- 0.28425 0.29277 0.30536 0.30577 0.31229 Eigenvalues --- 0.31833 0.32451 0.33102 0.33787 0.34224 Eigenvalues --- 0.34309 0.34703 0.34830 0.35182 0.35261 Eigenvalues --- 0.35389 0.35493 0.35571 0.35614 0.35644 Eigenvalues --- 0.35919 0.36056 0.36301 0.36648 0.36850 Eigenvalues --- 0.37240 0.37940 0.38404 0.40154 0.40753 Eigenvalues --- 0.41257 0.41621 0.43001 0.43954 0.44134 Eigenvalues --- 0.44797 0.45156 0.46407 0.47014 0.47426 Eigenvalues --- 0.48004 0.48729 0.49198 0.50133 0.50744 Eigenvalues --- 0.51099 0.52007 0.53122 0.54416 0.58603 Eigenvalues --- 0.61576 0.65500 1.27639 Eigenvalue 1 is 7.23D-08 Eigenvector: D18 D17 D19 D15 D14 1 -0.35549 -0.33701 -0.33232 -0.24037 -0.22189 D16 D13 D32 D30 D31 1 -0.21720 0.17808 -0.16617 -0.15924 -0.15737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 175 174 173 172 171 RFO step: Lambda=-5.40886890D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02834 0.07486 0.47162 0.18726 0.23792 Iteration 1 RMS(Cart)= 0.00019573 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 3.27564 -0.00001 -0.00004 0.00000 -0.00004 3.27560 R2 3.24670 -0.00001 -0.00002 0.00000 -0.00002 3.24668 R3 2.56004 0.00000 -0.00001 0.00000 -0.00001 2.56004 R4 2.54116 0.00001 0.00002 0.00000 0.00002 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 -0.00001 2.54029 R9 2.73542 0.00000 0.00002 0.00000 0.00002 2.73545 R10 2.49452 0.00000 -0.00002 0.00000 -0.00002 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49706 0.00001 0.00002 0.00000 0.00002 2.49708 R13 2.46213 -0.00001 -0.00002 0.00000 -0.00002 2.46211 R14 2.60715 0.00000 -0.00001 0.00000 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04246 0.00000 -0.00001 0.00000 0.00000 2.04245 R17 2.04179 0.00001 0.00002 0.00000 0.00002 2.04181 R18 2.93586 -0.00001 -0.00005 0.00000 -0.00005 2.93581 R19 2.06055 0.00000 -0.00001 0.00000 -0.00001 2.06053 R20 2.06042 0.00000 0.00000 0.00000 -0.00001 2.06041 R21 2.95525 0.00000 0.00002 0.00000 0.00003 2.95527 R22 2.88417 -0.00001 -0.00003 0.00001 -0.00003 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84685 -0.00001 -0.00004 0.00000 -0.00004 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06363 0.00000 -0.00001 0.00000 -0.00001 2.06362 R27 2.06425 0.00000 0.00001 0.00000 0.00001 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00001 0.00002 0.00000 0.00002 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00001 0.00002 0.00000 0.00002 2.78676 R32 2.71268 -0.00001 -0.00002 0.00000 -0.00002 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64530 -0.00001 -0.00001 0.00000 -0.00001 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04923 0.00000 0.00001 0.00000 0.00000 2.04924 R37 2.64499 -0.00001 -0.00001 0.00000 -0.00001 2.64498 R38 2.04822 0.00000 -0.00001 0.00000 -0.00001 2.04821 R39 2.64395 -0.00001 -0.00002 0.00000 -0.00001 2.64394 R40 2.61941 0.00000 -0.00001 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63592 0.00001 0.00001 0.00000 0.00002 2.63593 R45 2.61789 0.00000 -0.00001 0.00000 -0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 -0.00001 0.00000 -0.00001 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61593 0.00001 0.00002 0.00000 0.00001 2.61594 R51 2.04731 0.00000 0.00001 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00001 0.00000 0.00001 1.56328 A2 1.86092 0.00000 0.00001 -0.00001 0.00000 1.86092 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25581 0.00000 0.00002 0.00000 0.00002 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78572 -0.00001 -0.00003 0.00000 -0.00003 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95775 A9 2.00901 0.00001 0.00002 0.00000 0.00002 2.00903 A10 2.12272 0.00000 0.00001 0.00000 0.00001 2.12274 A11 2.15143 -0.00001 -0.00003 0.00000 -0.00003 2.15140 A12 1.92893 0.00001 0.00002 0.00000 0.00002 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95453 0.00000 -0.00002 0.00000 -0.00003 1.95451 A16 1.90090 0.00000 0.00001 0.00001 0.00001 1.90092 A17 1.86010 0.00000 -0.00007 -0.00001 -0.00007 1.86003 A18 1.93117 0.00000 0.00005 0.00000 0.00005 1.93122 A19 1.91785 0.00000 0.00002 0.00001 0.00002 1.91787 A20 1.89716 0.00000 0.00002 -0.00001 0.00001 1.89717 A21 1.91372 0.00000 -0.00005 -0.00001 -0.00006 1.91366 A22 1.92945 0.00000 -0.00001 0.00001 -0.00001 1.92944 A23 1.86950 0.00000 0.00002 0.00000 0.00002 1.86952 A24 1.91505 0.00000 0.00004 0.00000 0.00005 1.91509 A25 1.90802 0.00000 0.00002 0.00001 0.00003 1.90805 A26 1.92752 0.00000 -0.00003 -0.00001 -0.00003 1.92749 A27 1.94402 0.00000 0.00001 0.00000 0.00001 1.94403 A28 1.92665 0.00000 0.00001 0.00000 0.00001 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90232 0.00000 -0.00002 0.00000 -0.00002 1.90230 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92267 0.00000 0.00005 0.00000 0.00005 1.92272 A34 1.92545 0.00000 -0.00001 0.00000 -0.00001 1.92545 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89874 0.00000 -0.00002 0.00000 -0.00002 1.89873 A37 1.89660 0.00000 -0.00001 0.00000 -0.00001 1.89658 A38 1.89090 0.00000 -0.00001 0.00000 -0.00001 1.89089 A39 1.98473 0.00000 0.00001 0.00000 0.00001 1.98474 A40 2.14616 0.00000 0.00001 0.00001 0.00002 2.14618 A41 2.15220 0.00000 -0.00002 -0.00001 -0.00003 2.15217 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00001 2.24718 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99294 A46 2.08172 0.00001 0.00002 0.00000 0.00002 2.08174 A47 2.20846 0.00000 -0.00001 0.00000 0.00000 2.20845 A48 2.11338 0.00000 0.00001 0.00000 0.00001 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00001 2.09043 A50 2.07937 0.00000 -0.00002 0.00000 -0.00002 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10021 0.00000 0.00001 0.00000 0.00001 2.10023 A53 2.07650 0.00000 -0.00002 0.00000 -0.00002 2.07648 A54 2.08797 0.00000 0.00002 0.00000 0.00002 2.08799 A55 2.09934 0.00000 -0.00003 0.00000 -0.00003 2.09931 A56 2.09583 0.00000 0.00001 0.00000 0.00001 2.09584 A57 2.09184 0.00000 0.00001 0.00000 0.00000 2.09185 A58 2.09295 0.00000 0.00002 0.00000 0.00002 2.09297 A59 2.09838 0.00000 -0.00003 0.00000 -0.00002 2.09836 A60 2.08797 0.00000 0.00002 0.00000 0.00002 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09963 0.00000 -0.00002 0.00000 -0.00002 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08522 0.00000 -0.00001 0.00000 -0.00001 2.08521 A65 2.09165 0.00000 0.00001 0.00000 0.00001 2.09166 A66 2.09916 0.00000 0.00001 0.00000 0.00001 2.09917 A67 2.13979 0.00000 -0.00001 0.00000 -0.00001 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09306 0.00000 -0.00001 0.00000 -0.00001 2.09305 A70 2.08877 0.00000 0.00001 0.00000 0.00001 2.08877 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00001 0.00000 0.00001 2.06901 A73 2.07604 -0.00001 -0.00003 0.00000 -0.00003 2.07601 A74 2.13814 0.00001 0.00002 0.00000 0.00002 2.13816 A75 2.06209 0.00000 -0.00001 0.00000 -0.00001 2.06208 A76 2.10238 0.00000 0.00001 0.00000 0.00001 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08380 0.00000 0.00002 0.00000 0.00001 2.08382 A82 2.05166 0.00000 -0.00001 0.00000 -0.00001 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14146 0.00000 -0.00006 0.00001 -0.00005 3.14141 A85 3.14214 -0.00001 -0.00015 0.00001 -0.00014 3.14200 D1 0.00024 0.00000 -0.00002 -0.00001 -0.00002 0.00022 D2 3.12759 0.00000 0.00009 0.00001 0.00009 3.12768 D3 0.00813 0.00000 -0.00005 0.00000 -0.00005 0.00809 D4 -3.11301 0.00000 0.00002 0.00000 0.00002 -3.11299 D5 1.26189 0.00000 0.00013 0.00003 0.00015 1.26204 D6 -0.85172 0.00000 0.00011 0.00003 0.00014 -0.85158 D7 -2.95265 0.00000 0.00014 0.00003 0.00017 -2.95248 D8 0.00525 -0.00001 -0.00009 -0.00001 -0.00010 0.00515 D9 3.08655 0.00000 -0.00003 -0.00003 -0.00006 3.08650 D10 -0.00630 0.00001 0.00010 0.00000 0.00010 -0.00620 D11 -3.14044 0.00000 0.00000 0.00002 0.00002 -3.14042 D12 -3.08119 0.00000 0.00002 0.00003 0.00005 -3.08114 D13 0.06786 0.00000 -0.00007 0.00005 -0.00003 0.06783 D14 -1.58393 0.00000 -0.00012 -0.00007 -0.00019 -1.58412 D15 2.55763 0.00000 -0.00017 -0.00007 -0.00024 2.55739 D16 0.51380 0.00000 -0.00015 -0.00006 -0.00022 0.51358 D17 1.48430 0.00000 -0.00004 -0.00010 -0.00014 1.48416 D18 -0.65732 0.00000 -0.00009 -0.00010 -0.00019 -0.65752 D19 -2.70115 0.00000 -0.00008 -0.00009 -0.00017 -2.70132 D20 -0.00269 0.00000 0.00006 0.00001 0.00007 -0.00262 D21 3.13198 0.00000 0.00002 0.00000 0.00003 3.13200 D22 -0.00090 0.00000 -0.00001 -0.00001 -0.00002 -0.00092 D23 -3.13545 0.00000 0.00003 0.00000 0.00003 -3.13542 D24 0.00427 0.00000 -0.00005 0.00000 -0.00005 0.00423 D25 3.13807 0.00000 0.00005 -0.00001 0.00004 3.13810 D26 -0.00856 0.00000 0.00007 0.00001 0.00008 -0.00848 D27 -3.13585 0.00000 -0.00003 0.00000 -0.00003 -3.13588 D28 0.01524 0.00000 -0.00011 -0.00001 -0.00012 0.01512 D29 -3.13634 0.00000 -0.00003 0.00000 -0.00003 -3.13636 D30 0.95113 0.00000 0.00005 -0.00003 0.00002 0.95115 D31 3.07341 0.00000 0.00003 -0.00003 0.00000 3.07340 D32 -1.09351 0.00000 0.00004 -0.00003 0.00000 -1.09350 D33 3.07547 0.00000 0.00007 -0.00002 0.00005 3.07552 D34 -1.08544 0.00000 0.00005 -0.00002 0.00003 -1.08540 D35 1.03084 0.00000 0.00006 -0.00002 0.00004 1.03088 D36 -1.11259 0.00000 0.00014 -0.00003 0.00011 -1.11248 D37 1.00969 0.00000 0.00011 -0.00003 0.00009 1.00977 D38 3.12596 0.00000 0.00012 -0.00003 0.00010 3.12605 D39 -1.04177 0.00000 0.00006 0.00000 0.00006 -1.04171 D40 1.09000 0.00000 0.00007 0.00000 0.00007 1.09007 D41 -3.13009 0.00000 0.00008 0.00000 0.00008 -3.13001 D42 3.12860 0.00000 0.00011 0.00000 0.00011 3.12871 D43 -1.02282 0.00000 0.00012 0.00001 0.00012 -1.02269 D44 1.04028 0.00000 0.00012 0.00001 0.00013 1.04041 D45 1.02410 0.00000 0.00007 0.00000 0.00006 1.02417 D46 -3.12732 0.00000 0.00008 0.00000 0.00008 -3.12724 D47 -1.06422 0.00000 0.00008 0.00000 0.00008 -1.06413 D48 -0.02915 0.00000 0.00009 0.00001 0.00010 -0.02905 D49 -3.13872 0.00000 0.00011 0.00002 0.00013 -3.13859 D50 2.04319 0.00000 0.00005 0.00001 0.00006 2.04325 D51 -1.06638 0.00000 0.00008 0.00001 0.00009 -1.06630 D52 -2.13130 0.00000 0.00011 0.00001 0.00011 -2.13119 D53 1.04231 0.00000 0.00013 0.00001 0.00014 1.04245 D54 1.00657 0.00000 0.00020 0.00002 0.00023 1.00679 D55 3.10311 0.00000 0.00021 0.00003 0.00023 3.10335 D56 -1.08941 0.00000 0.00018 0.00003 0.00021 -1.08919 D57 -1.13199 0.00000 0.00018 0.00002 0.00020 -1.13179 D58 0.96455 0.00000 0.00018 0.00003 0.00021 0.96476 D59 3.05522 0.00000 0.00016 0.00003 0.00019 3.05541 D60 3.08453 0.00000 0.00020 0.00003 0.00022 3.08475 D61 -1.10211 0.00000 0.00020 0.00003 0.00023 -1.10188 D62 0.98855 0.00000 0.00018 0.00003 0.00021 0.98876 D63 2.36967 0.00000 -0.00004 -0.00004 -0.00008 2.36959 D64 -0.78752 0.00000 0.00007 -0.00003 0.00005 -0.78748 D65 -1.76468 0.00000 -0.00002 -0.00004 -0.00006 -1.76474 D66 1.36131 0.00000 0.00009 -0.00003 0.00007 1.36138 D67 0.30965 0.00000 -0.00005 -0.00004 -0.00009 0.30956 D68 -2.84754 0.00000 0.00007 -0.00003 0.00004 -2.84751 D69 -0.01476 0.00000 0.00010 0.00001 0.00011 -0.01465 D70 3.13768 0.00000 0.00001 -0.00001 0.00000 3.13768 D71 3.10433 0.00000 0.00003 0.00000 0.00003 3.10436 D72 -0.02642 0.00000 -0.00007 -0.00001 -0.00008 -0.02650 D73 2.83194 0.00000 0.00013 0.00000 0.00013 2.83207 D74 -0.30748 0.00000 0.00012 0.00001 0.00012 -0.30736 D75 -0.32099 0.00000 0.00023 0.00001 0.00024 -0.32075 D76 2.82278 0.00000 0.00021 0.00002 0.00023 2.82301 D77 3.13244 0.00000 0.00002 0.00001 0.00002 3.13246 D78 -0.02774 0.00000 -0.00002 0.00001 -0.00001 -0.02775 D79 -0.01132 0.00000 0.00003 0.00000 0.00003 -0.01129 D80 3.11168 0.00000 -0.00001 0.00001 0.00000 3.11169 D81 -3.13609 0.00000 0.00000 -0.00001 -0.00001 -3.13611 D82 -0.00086 0.00000 -0.00007 0.00000 -0.00007 -0.00093 D83 0.00763 0.00000 -0.00002 -0.00001 -0.00002 0.00761 D84 -3.14032 0.00000 -0.00009 0.00000 -0.00008 -3.14040 D85 0.00730 0.00000 -0.00002 0.00001 -0.00002 0.00728 D86 3.13922 0.00000 -0.00004 0.00000 -0.00004 3.13918 D87 -3.11595 0.00000 0.00001 0.00000 0.00001 -3.11594 D88 0.01597 0.00000 0.00000 -0.00001 -0.00001 0.01596 D89 3.13807 0.00000 0.00002 -0.00002 0.00000 3.13807 D90 0.00048 0.00000 0.00000 -0.00001 -0.00001 0.00048 D91 0.00613 0.00000 0.00004 -0.00001 0.00003 0.00616 D92 -3.13146 0.00000 0.00002 0.00000 0.00002 -3.13144 D93 3.14149 0.00000 -0.00001 0.00002 0.00001 3.14150 D94 0.00296 0.00000 0.00004 0.00001 0.00005 0.00301 D95 -0.00411 0.00000 0.00002 0.00000 0.00002 -0.00409 D96 3.14054 0.00000 0.00007 -0.00001 0.00006 3.14060 D97 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 D98 -3.13522 0.00000 0.00006 -0.00001 0.00006 -3.13516 D99 3.13851 0.00000 -0.00006 0.00001 -0.00004 3.13847 D100 0.00330 0.00000 0.00001 0.00000 0.00002 0.00332 D101 -3.10955 0.00000 -0.00001 0.00002 0.00001 -3.10954 D102 0.02703 0.00000 0.00001 0.00001 0.00002 0.02705 D103 0.00174 0.00000 -0.00004 0.00002 -0.00002 0.00172 D104 3.13832 0.00000 -0.00001 0.00001 0.00000 3.13832 D105 -0.02227 0.00000 -0.00002 -0.00002 -0.00004 -0.02231 D106 3.10857 0.00000 0.00000 -0.00002 -0.00002 3.10856 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00002 -3.13281 D108 -0.00195 0.00000 0.00002 -0.00002 0.00001 -0.00195 D109 3.13923 0.00000 0.00002 -0.00001 0.00001 3.13924 D110 -0.00039 0.00000 0.00002 -0.00001 0.00001 -0.00038 D111 0.00269 0.00000 -0.00001 0.00000 -0.00001 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14048 0.00000 0.00001 0.00000 0.00001 -3.14047 D114 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14016 0.00000 -0.00001 0.00000 -0.00001 3.14014 D117 0.00068 0.00000 -0.00002 0.00000 -0.00001 0.00067 D118 3.14118 0.00000 -0.00001 0.00000 -0.00001 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00001 0.00000 0.00001 0.00018 D121 3.13177 0.00000 0.00003 0.00000 0.00003 3.13180 D122 0.00074 0.00000 0.00000 0.00001 0.00001 0.00075 D123 -0.00874 0.00000 0.00002 0.00000 0.00002 -0.00872 D124 -3.13977 0.00000 0.00000 0.00001 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000843 0.000006 NO RMS Displacement 0.000196 0.000004 NO Predicted change in Energy=-9.706170D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992884 7.927258 6.676626 2 9 0 -2.008234 10.811977 2.835773 3 9 0 2.410615 9.471157 -0.001287 4 8 0 1.072963 8.393613 4.469795 5 7 0 1.117558 11.168654 5.085088 6 7 0 2.150378 10.905456 5.917443 7 7 0 2.702178 12.547788 4.464235 8 7 0 -0.511203 7.358228 6.486000 9 7 0 3.789665 4.282834 11.979321 10 6 0 3.071513 11.757009 5.506516 11 6 0 1.466780 12.143071 4.227414 12 6 0 -0.105017 10.395933 5.144840 13 6 0 -0.064670 9.168968 4.192744 14 6 0 -1.365141 8.319006 4.371652 15 6 0 -1.373257 7.103724 3.433126 16 6 0 -1.499146 7.858978 5.799890 17 6 0 -2.209196 7.235610 8.040158 18 6 0 -0.890811 7.007282 7.765119 19 6 0 2.997941 4.745174 11.268955 20 6 0 0.109868 6.429485 8.681362 21 6 0 -0.108320 6.399019 10.064143 22 6 0 0.832881 5.844354 10.916422 23 6 0 2.017691 5.317026 10.389925 24 6 0 2.251562 5.349832 9.010888 25 6 0 1.300922 5.903314 8.167504 26 6 0 0.061688 9.652648 2.750716 27 6 0 1.187164 9.326264 1.996214 28 6 0 1.312067 9.800837 0.700723 29 6 0 0.351349 10.601321 0.105430 30 6 0 -0.777146 10.933124 0.846782 31 6 0 -0.900410 10.457881 2.141089 32 1 0 4.041827 11.813999 5.979186 33 1 0 0.799044 12.522092 3.467212 34 1 0 0.906284 7.948075 5.319929 35 1 0 -2.219967 8.956331 4.135327 36 1 0 -2.757678 7.021925 8.945374 37 1 0 -1.011579 6.826142 10.485608 38 1 0 0.658285 5.826226 11.985980 39 1 0 3.170455 4.941527 8.605994 40 1 0 1.475878 5.925096 7.098375 41 1 0 1.960829 8.706579 2.429071 42 1 0 0.483659 10.955158 -0.909721 43 1 0 -1.560769 11.556280 0.432840 44 1 0 -0.945943 11.045345 4.899783 45 1 0 -0.211132 10.061083 6.177032 46 1 0 -0.493690 6.482374 3.614226 47 1 0 -2.269525 6.501856 3.599597 48 1 0 -1.364688 7.426091 2.389538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903395 0.000000 3 F 8.727883 5.419680 0.000000 4 O 4.649591 4.244089 4.789675 0.000000 5 N 5.471323 3.867456 5.515859 2.842784 0.000000 6 N 5.991591 5.176822 6.095597 3.092873 1.352333 7 N 7.660137 5.277586 5.430612 4.462235 2.190546 8 N 2.553208 5.243437 7.422019 2.765264 4.374330 9 N 9.348978 12.643173 13.128422 8.981757 10.103719 10 C 7.267260 5.816338 5.999816 4.047397 2.083676 11 C 6.607596 3.972934 5.090369 3.777866 1.344265 12 C 4.096400 3.021112 5.802261 2.419216 1.447535 13 C 4.035585 2.884145 4.879370 1.404329 2.488510 14 C 2.848845 2.997899 5.891212 2.441218 3.846203 15 C 3.717754 3.809353 5.631839 2.953386 5.045473 16 C 1.733372 4.214898 7.179067 2.944611 4.279257 17 C 1.718070 6.317943 9.539662 4.986083 5.938734 18 C 2.539662 6.326356 8.791311 4.078906 5.341640 19 C 8.191772 11.531975 12.235122 7.952686 9.112472 20 C 3.986146 7.606806 9.483332 4.745803 6.033933 21 C 4.704413 8.679471 10.821088 6.055622 7.003084 22 C 6.078720 9.901823 11.612033 6.936523 7.901498 23 C 6.760752 10.171911 11.197700 6.738385 7.949408 24 C 6.292545 9.279706 9.911101 5.592426 7.110314 25 C 4.975524 7.966985 8.982765 4.463923 6.103992 26 C 5.264992 2.373996 3.622695 2.358617 2.976983 27 C 6.429329 3.622537 2.346878 2.646031 3.597275 28 C 7.599626 4.074953 1.344736 4.030304 4.596891 29 C 7.843157 3.614801 2.351432 4.943924 5.070102 30 C 6.923279 2.342294 3.608100 4.795648 4.648506 31 C 5.599428 1.354712 4.065253 3.684871 3.639302 32 H 8.067238 6.891178 6.626901 4.774040 3.125257 33 H 6.766946 3.347241 4.892428 4.257293 2.133253 34 H 4.128507 4.781985 5.735689 0.974173 3.236034 35 H 2.848612 2.275323 6.230482 3.357366 4.115275 36 H 2.454011 7.228650 10.618509 6.048648 6.864009 37 H 4.432423 8.683328 11.343830 6.556851 7.249569 38 H 6.777508 10.756129 12.651116 7.953393 8.739266 39 H 7.115040 9.725043 9.756033 5.781394 7.442330 40 H 4.914912 7.361414 7.990837 3.628409 5.628198 41 H 6.571783 4.511271 2.587185 2.247400 3.718513 42 H 8.877341 4.500973 2.596280 5.987319 6.032010 43 H 7.362446 2.555054 4.506450 5.765068 5.382110 44 H 4.131537 2.333037 6.145326 3.360439 2.075471 45 H 3.541320 3.867484 6.737447 2.709984 2.045599 46 H 4.208557 4.652450 5.517222 2.615193 5.169214 47 H 3.467438 4.385070 6.609601 3.938047 5.954663 48 H 4.613167 3.475270 4.914392 3.347493 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471029 6.429999 0.000000 9 N 9.126487 11.223575 7.624442 0.000000 10 C 1.320036 1.359445 5.757128 9.913438 0.000000 11 C 2.203451 1.321396 5.648747 11.281453 2.088136 12 C 2.437896 3.601951 3.345347 9.962363 3.474721 13 C 3.300972 4.375566 2.955874 9.967998 4.273125 14 C 4.630126 5.868070 2.474422 10.036899 5.726402 15 C 5.748130 6.878240 3.182443 10.375482 6.760769 16 C 4.755405 6.435840 1.302892 8.885140 6.014287 17 C 6.081083 8.070196 2.305130 7.760299 7.399208 18 C 5.278114 7.382588 1.379642 6.862141 6.584923 19 C 8.204030 10.357243 6.482192 1.159831 9.076175 20 C 5.642450 7.870062 2.463313 5.387537 6.872664 21 C 6.527236 8.778681 3.726327 4.831194 7.719544 22 C 7.234662 9.490049 4.871039 3.508657 8.320941 23 C 7.158998 9.373700 5.079611 2.595309 8.150559 24 C 6.359607 8.525590 4.247540 3.509393 7.348800 25 C 5.550295 7.734777 2.868455 4.832158 6.669453 26 C 3.995036 4.276701 4.420962 11.309282 4.591494 27 C 4.335627 4.331814 5.188043 11.483537 4.667067 28 C 5.397881 4.862321 6.539119 12.798188 5.478859 29 C 6.091675 5.321119 7.209252 13.882889 6.156837 30 C 5.855149 5.272456 6.682168 13.748293 6.099515 31 C 4.875293 4.768999 5.351409 12.526725 5.365632 32 H 2.099248 2.151321 6.390684 9.632428 1.080821 33 H 3.231602 2.148635 6.123342 12.218232 3.147734 34 H 3.263571 5.011468 1.927929 8.129907 4.385318 35 H 5.106363 6.101987 3.316544 10.930942 6.141964 36 H 6.952639 8.968043 3.347876 7.718495 8.259918 37 H 6.892526 9.098691 4.065755 5.634851 8.110269 38 H 8.053077 10.292402 5.827908 3.491081 9.109408 39 H 6.620975 8.673446 4.887681 3.492368 7.487813 40 H 5.162706 7.232051 2.525344 5.645730 6.252302 41 H 4.127921 4.409805 4.938386 10.682764 4.473188 42 H 7.027845 6.028076 8.283981 14.885463 6.964773 43 H 6.654101 5.950458 7.440831 14.657810 6.873174 44 H 3.262270 3.969361 4.037314 10.875542 4.124869 45 H 2.521325 4.195802 2.736955 9.113786 3.755199 46 H 5.644427 6.908353 3.002418 9.651940 6.641778 47 H 6.655798 7.875197 3.486601 10.576277 7.731731 48 H 6.075178 6.861162 4.184978 11.331874 6.939185 11 12 13 14 15 11 C 0.000000 12 C 2.522838 0.000000 13 C 3.345419 1.553563 0.000000 14 C 4.760678 2.549383 1.563863 0.000000 15 C 5.838812 3.921357 2.560206 1.535516 0.000000 16 C 5.442688 2.967967 2.521252 1.506468 2.487534 17 C 7.220318 4.774733 4.810349 3.917156 4.684115 18 C 6.667077 4.355030 4.256437 3.668954 4.359841 19 C 10.327470 8.891806 8.889448 8.909632 9.277410 20 C 7.370477 5.318446 5.261456 4.931484 5.495292 21 C 8.339213 6.338365 6.492137 6.137622 6.787272 22 C 9.209695 7.409972 7.554237 7.334113 7.902706 23 C 9.212759 7.603427 7.588065 7.528283 7.942787 24 C 8.345394 6.779597 6.570026 6.589313 6.879454 25 C 7.381490 5.594354 5.322411 5.229909 5.568353 26 C 3.218249 2.512388 1.526223 2.538085 3.003625 27 C 3.604281 3.567600 2.533096 3.629261 3.682412 28 C 4.236454 4.702387 3.806425 4.779015 4.685233 29 C 4.540037 5.064199 4.350959 5.133805 5.126501 30 C 4.234129 4.383336 3.849069 4.427647 4.659273 31 C 3.577178 3.107894 2.563016 3.125088 3.625371 32 H 3.131750 4.461318 5.201046 6.635845 7.615264 33 H 1.080480 2.855226 3.537774 4.813278 5.837703 34 H 4.371011 2.654316 1.924545 2.489214 3.077216 35 H 4.874002 2.750378 2.166522 1.092136 2.154567 36 H 8.144405 5.732765 5.869376 4.953838 5.684030 37 H 8.577703 6.487609 6.781269 6.303500 7.067204 38 H 10.037506 8.262327 8.510646 8.263545 8.883156 39 H 8.598645 7.242848 6.914771 7.064605 7.216576 40 H 6.848774 5.128734 4.619381 4.608385 4.789654 41 H 3.909936 3.807497 2.725250 3.871163 3.833196 42 H 5.363565 6.108763 5.433810 6.185488 6.094424 43 H 4.889701 5.066415 4.698346 5.102201 5.372349 44 H 2.734651 1.090387 2.190282 2.808482 4.227299 45 H 3.309241 1.090324 2.180532 2.761515 4.198277 46 H 6.021871 4.220165 2.781462 2.169410 1.092021 47 H 6.795398 4.715581 3.510939 2.171639 1.092362 48 H 5.800423 4.242455 2.824751 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431370 0.000000 18 C 2.226563 1.365987 0.000000 19 C 7.735001 6.613749 5.702314 0.000000 20 C 3.596562 2.537526 1.474689 4.227707 0.000000 21 C 4.716963 3.034812 2.503555 3.719627 1.400221 22 C 5.972936 4.411657 3.775477 2.453561 2.420872 23 C 6.316493 5.202782 4.266844 1.435478 2.792229 24 C 5.538424 4.939316 3.764783 2.453886 2.420970 25 C 4.155792 3.756616 2.486836 3.720236 1.399827 26 C 3.866641 6.243171 5.748864 10.259886 6.750085 27 C 4.882329 7.241226 6.555602 10.499953 7.364991 28 C 6.138016 8.535045 7.909634 11.835938 8.746536 29 C 6.585715 8.991346 8.551661 12.881118 9.539871 30 C 5.874090 8.213832 7.955409 12.695026 9.080209 31 C 4.527649 6.847990 6.598215 11.452078 7.747503 32 H 6.810046 8.017764 7.115125 8.890424 7.194098 33 H 5.698044 7.609746 7.193104 11.233112 8.048738 34 H 2.454464 4.196840 3.177041 7.072801 3.773543 35 H 2.120031 4.267165 4.329068 9.790252 5.699080 36 H 3.489790 1.079773 2.208713 6.611337 2.939984 37 H 4.822907 2.753576 2.729187 4.584791 2.161084 38 H 6.859614 5.077235 4.648683 2.675217 3.403701 39 H 6.179880 5.875681 4.633389 2.675757 3.403952 40 H 3.778457 4.022956 2.686427 4.593759 2.150869 41 H 4.904311 7.144029 6.284334 9.742272 6.906689 42 H 7.650930 10.059167 9.629524 13.899844 10.611801 43 H 6.517597 8.772681 8.654741 13.586552 9.854601 44 H 3.356957 5.096257 4.951680 9.788397 6.059805 45 H 2.578853 3.930241 3.508515 8.030237 4.423032 46 H 2.771842 4.806163 4.202755 8.590939 5.103229 47 H 2.697508 4.501180 4.416773 9.468431 5.611691 48 H 3.440344 5.716554 5.412655 10.250068 6.538699 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789119 2.426575 1.399111 0.000000 25 C 2.414317 2.789101 2.407622 1.386130 0.000000 26 C 8.006323 9.043041 8.998948 7.905664 6.703342 27 C 8.679776 9.582240 9.339065 8.133302 7.057928 28 C 10.062977 10.965577 10.699677 9.473803 8.422804 29 C 10.818808 11.821089 11.682093 10.511714 9.379233 30 C 10.293939 11.396728 11.420299 10.344025 9.121969 31 C 8.937369 10.064561 10.148251 9.122568 7.868140 32 H 7.951893 8.385124 8.109403 7.360824 6.872954 33 H 9.046261 10.004202 10.065885 9.180603 8.133441 34 H 5.092795 5.979278 5.819150 4.709971 3.527814 35 H 6.793361 8.061484 8.385838 7.534753 6.162469 36 H 2.942577 4.261903 5.272339 5.281352 4.281192 37 H 1.084410 2.133434 3.385715 3.873291 3.401894 38 H 2.146912 1.083866 2.157466 3.408321 3.872942 39 H 3.873092 3.408434 2.156912 1.083981 2.147664 40 H 3.395595 3.872653 3.390812 2.142504 1.083569 41 H 8.240178 9.027719 8.652600 7.394092 6.420544 42 H 11.896829 12.887976 12.720998 11.530987 10.420416 43 H 11.021296 12.176254 12.283209 11.253301 9.998517 44 H 6.997183 8.149507 8.469854 7.717778 6.493603 45 H 5.341434 6.429042 6.724745 6.024242 4.851322 46 H 6.461957 7.449089 7.319506 6.159792 4.928315 47 H 6.817018 7.974532 8.117425 7.144891 5.828561 48 H 7.844291 8.946449 8.938391 7.824986 6.542876 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405801 1.385322 0.000000 29 C 2.825142 2.428873 1.384965 0.000000 30 C 2.442996 2.785984 2.380802 1.390395 0.000000 31 C 1.394876 2.378973 2.720554 2.394031 1.384297 32 H 5.562011 5.495634 6.274279 7.042104 7.095069 33 H 3.048077 3.539462 3.914317 3.897611 3.446135 34 H 3.196836 3.609069 4.993441 5.876961 5.635024 35 H 2.758252 4.039950 4.998496 5.055465 4.099264 36 H 7.296801 8.316404 9.605178 10.031088 9.209081 37 H 8.304793 9.118931 10.487713 11.129136 10.479944 38 H 10.014365 10.598367 11.982570 12.807935 12.337852 39 H 8.132857 8.176096 9.463604 10.594348 10.568261 40 H 5.898874 6.138676 7.481855 8.487221 8.320990 41 H 2.145981 1.081634 2.146038 3.402908 3.867512 42 H 3.908119 3.404802 2.147615 1.083161 2.162272 43 H 3.410093 3.868882 3.377355 2.162253 1.083391 44 H 2.751983 3.992004 4.927424 4.986577 4.058066 45 H 3.461342 4.469276 5.690151 6.121487 5.430690 46 H 3.332376 3.678443 4.770897 5.476446 5.248644 47 H 4.010317 4.743081 5.666970 5.990308 5.425985 48 H 2.668811 3.205824 3.956834 4.271301 3.876155 31 32 33 34 35 31 C 0.000000 32 H 6.402792 0.000000 33 H 2.984579 4.162577 0.000000 34 H 4.434895 5.021118 4.936162 0.000000 35 H 2.823627 7.125738 4.719688 3.491891 0.000000 36 H 7.845606 8.831507 8.538874 5.237005 5.212256 37 H 9.101258 8.409725 9.218465 5.623271 6.806172 38 H 10.991071 9.131449 10.836228 6.999998 8.928305 39 H 9.423221 7.408798 9.460213 4.996401 8.072308 40 H 7.125137 6.520418 7.560675 2.753135 5.623816 41 H 3.366998 5.156542 4.121362 3.169298 4.522470 42 H 3.386794 7.800975 4.659646 6.930346 6.062789 43 H 2.135572 7.887804 3.963449 6.556610 4.571946 44 H 2.820918 5.160794 2.697781 3.633228 2.563495 45 H 4.113562 4.604294 3.797387 2.539300 3.069927 46 H 4.259132 7.388517 6.178266 2.649081 3.061379 47 H 4.433042 8.585713 6.758468 3.890611 2.512749 48 H 3.077179 7.833882 5.640243 3.743924 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.336561 0.000000 38 H 4.726921 2.457517 0.000000 39 H 6.291740 4.957230 4.303254 0.000000 40 H 4.747361 4.297985 4.956502 2.472228 0.000000 41 H 8.219767 8.790850 10.066159 7.334384 5.456576 42 H 11.095021 12.212209 13.879321 11.572876 9.508713 43 H 9.718858 11.123578 13.085594 11.529956 9.239092 44 H 5.986409 7.000530 8.945777 8.242410 6.075851 45 H 4.835813 5.446961 7.241116 6.598851 4.560840 46 H 5.817035 6.899441 8.476075 6.381059 4.040923 47 H 5.393153 7.007478 8.908421 7.555926 5.157727 48 H 6.714370 8.125945 9.936985 8.086093 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.287852 0.000000 43 H 4.950493 2.518631 0.000000 44 H 4.474769 5.983497 4.537912 0.000000 45 H 4.538646 7.176641 6.087108 1.772028 0.000000 46 H 3.518002 6.436389 6.083124 4.762131 4.410779 47 H 4.911906 6.909839 6.006487 4.907712 4.852654 48 H 3.563744 5.172602 4.574448 4.424440 4.755942 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774570 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319477 0.0729775 0.0655441 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4893716749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4469160637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000072 -0.000025 0.000074 Rot= 1.000000 0.000002 -0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3674 3584. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 3673 3672. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000344 0.000002146 0.000000475 2 9 0.000000466 0.000001825 0.000001337 3 9 -0.000002240 -0.000000375 -0.000000294 4 8 -0.000002044 -0.000001120 0.000000126 5 7 0.000001589 -0.000002674 0.000001575 6 7 0.000001889 -0.000002480 -0.000001550 7 7 0.000004529 -0.000001677 0.000000739 8 7 -0.000001139 -0.000000726 0.000001015 9 7 -0.000000876 -0.000002353 -0.000002518 10 6 0.000000521 -0.000000124 -0.000001566 11 6 0.000002004 0.000000806 0.000001018 12 6 0.000000566 0.000000408 -0.000001108 13 6 -0.000000568 0.000001141 -0.000000674 14 6 -0.000000597 0.000000787 0.000000700 15 6 -0.000000743 0.000001872 0.000001472 16 6 0.000000879 0.000001115 0.000000684 17 6 -0.000000746 0.000000910 0.000000111 18 6 0.000001493 0.000001924 -0.000001397 19 6 0.000001108 -0.000004123 -0.000001348 20 6 0.000001555 -0.000001432 0.000001002 21 6 0.000001184 -0.000001536 -0.000000838 22 6 0.000000099 -0.000000139 -0.000001512 23 6 -0.000000215 -0.000001256 -0.000000783 24 6 -0.000001329 -0.000001091 -0.000001700 25 6 -0.000001301 -0.000000465 0.000000584 26 6 -0.000002089 0.000001803 0.000001292 27 6 -0.000000792 0.000000484 0.000000916 28 6 -0.000000819 0.000000435 -0.000001952 29 6 -0.000000097 0.000000193 0.000000596 30 6 -0.000000202 0.000000824 0.000001296 31 6 0.000001627 0.000000297 0.000002224 32 1 0.000001117 -0.000002214 -0.000001529 33 1 0.000001223 -0.000000033 -0.000000907 34 1 0.000000904 -0.000000765 -0.000000584 35 1 -0.000000029 0.000002348 0.000000990 36 1 0.000000743 0.000001403 0.000000746 37 1 0.000000453 0.000000633 0.000000373 38 1 0.000000823 -0.000001319 -0.000000318 39 1 -0.000000905 -0.000002612 -0.000001489 40 1 -0.000001126 -0.000000953 -0.000000800 41 1 -0.000000720 -0.000000499 -0.000000668 42 1 -0.000000817 0.000000880 0.000000394 43 1 -0.000000262 0.000001999 0.000001077 44 1 0.000000368 0.000002100 0.000000265 45 1 0.000001396 -0.000000787 0.000001460 46 1 -0.000002579 0.000001241 -0.000000121 47 1 -0.000002104 0.000001734 0.000000996 48 1 -0.000001857 0.000001442 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004529 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002777 RMS 0.000000597 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 DE= -9.71D-09 DEPred=-9.71D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.12D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00236 0.00315 0.00376 0.00590 Eigenvalues --- 0.00757 0.00833 0.00983 0.01362 0.01555 Eigenvalues --- 0.01664 0.01735 0.01778 0.01805 0.01965 Eigenvalues --- 0.01994 0.02042 0.02107 0.02135 0.02158 Eigenvalues --- 0.02211 0.02217 0.02240 0.02298 0.02378 Eigenvalues --- 0.02440 0.02461 0.02522 0.02689 0.02738 Eigenvalues --- 0.03143 0.03486 0.03842 0.04151 0.04318 Eigenvalues --- 0.04871 0.05055 0.05130 0.05370 0.05548 Eigenvalues --- 0.05623 0.05770 0.06146 0.06597 0.06867 Eigenvalues --- 0.07894 0.08114 0.08224 0.08966 0.11263 Eigenvalues --- 0.11878 0.12272 0.13426 0.13986 0.14265 Eigenvalues --- 0.14807 0.15024 0.15092 0.15429 0.15540 Eigenvalues --- 0.15770 0.15820 0.15925 0.15979 0.16448 Eigenvalues --- 0.16761 0.18428 0.19135 0.19711 0.19784 Eigenvalues --- 0.20111 0.21357 0.21539 0.21898 0.22314 Eigenvalues --- 0.22560 0.22769 0.23263 0.23765 0.24027 Eigenvalues --- 0.24498 0.25047 0.26789 0.27270 0.28372 Eigenvalues --- 0.28587 0.29199 0.30294 0.30623 0.31286 Eigenvalues --- 0.31925 0.32621 0.33069 0.34187 0.34295 Eigenvalues --- 0.34415 0.34525 0.34935 0.35058 0.35237 Eigenvalues --- 0.35394 0.35493 0.35535 0.35635 0.35706 Eigenvalues --- 0.35920 0.35981 0.36275 0.36646 0.36885 Eigenvalues --- 0.37277 0.38004 0.39234 0.40246 0.40813 Eigenvalues --- 0.41104 0.41566 0.42875 0.43304 0.44203 Eigenvalues --- 0.44873 0.45273 0.46463 0.46537 0.47697 Eigenvalues --- 0.48531 0.48764 0.49406 0.49867 0.50380 Eigenvalues --- 0.51594 0.51923 0.53520 0.54325 0.58783 Eigenvalues --- 0.61476 0.65233 1.27450 Eigenvalue 1 is 3.88D-06 Eigenvector: D18 D19 D13 D17 D34 1 -0.34325 -0.29870 0.24686 -0.20557 0.16398 D35 D55 D33 D54 D25 1 0.15039 0.14928 0.14824 0.14798 -0.14684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 176 175 174 173 172 RFO step: Lambda=-1.67491943D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.31015 0.01835 -0.05546 1.02262 -0.29565 Iteration 1 RMS(Cart)= 0.00047467 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 -0.00009 -0.00009 3.27551 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00001 2.56004 R4 2.54118 0.00000 0.00000 0.00004 0.00004 2.54122 R5 2.65380 0.00000 0.00000 -0.00012 -0.00012 2.65367 R6 1.84092 0.00000 0.00000 0.00003 0.00003 1.84095 R7 2.55554 0.00000 -0.00001 -0.00008 -0.00008 2.55546 R8 2.54029 0.00000 0.00000 -0.00018 -0.00018 2.54011 R9 2.73545 0.00000 0.00000 -0.00007 -0.00007 2.73537 R10 2.49451 0.00000 0.00000 0.00007 0.00007 2.49458 R11 2.56898 0.00000 -0.00001 0.00007 0.00006 2.56904 R12 2.49708 0.00000 0.00000 -0.00004 -0.00004 2.49704 R13 2.46211 0.00000 0.00000 0.00010 0.00011 2.46222 R14 2.60714 0.00000 0.00000 -0.00011 -0.00011 2.60703 R15 2.19176 0.00000 0.00000 -0.00003 -0.00003 2.19173 R16 2.04245 0.00000 0.00000 0.00006 0.00005 2.04251 R17 2.04181 0.00000 0.00000 -0.00006 -0.00006 2.04175 R18 2.93581 0.00000 0.00000 -0.00005 -0.00005 2.93575 R19 2.06053 0.00000 0.00000 0.00004 0.00004 2.06058 R20 2.06041 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 -0.00001 -0.00010 -0.00010 2.95517 R22 2.88414 0.00000 0.00000 -0.00002 -0.00002 2.88412 R23 2.90170 0.00000 0.00000 -0.00002 -0.00002 2.90169 R24 2.84681 0.00000 0.00000 0.00001 0.00001 2.84682 R25 2.06384 0.00000 0.00000 0.00008 0.00008 2.06392 R26 2.06362 0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06426 0.00000 0.00000 0.00005 0.00005 2.06432 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58134 0.00000 0.00000 -0.00001 0.00000 2.58134 R30 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04046 R31 2.78676 0.00000 0.00000 -0.00006 -0.00006 2.78670 R32 2.71266 0.00000 0.00000 0.00009 0.00009 2.71275 R33 2.64603 0.00000 0.00000 -0.00008 -0.00008 2.64595 R34 2.64529 0.00000 0.00000 -0.00009 -0.00009 2.64520 R35 2.61841 0.00000 0.00000 0.00002 0.00002 2.61843 R36 2.04924 0.00000 0.00000 0.00001 0.00001 2.04925 R37 2.64498 0.00000 0.00000 -0.00009 -0.00009 2.64488 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 -0.00003 -0.00003 2.64391 R40 2.61941 0.00000 0.00000 0.00005 0.00005 2.61946 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00002 0.00002 2.04767 R43 2.63378 0.00000 0.00000 -0.00006 -0.00006 2.63372 R44 2.63593 0.00000 0.00000 0.00008 0.00008 2.63601 R45 2.61788 0.00000 0.00000 -0.00005 -0.00004 2.61784 R46 2.04399 0.00000 0.00000 -0.00003 -0.00003 2.04396 R47 2.61720 0.00000 0.00000 -0.00004 -0.00004 2.61716 R48 2.62747 0.00000 0.00000 0.00006 0.00006 2.62753 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00001 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00002 0.00002 2.04733 A1 1.56328 0.00000 0.00000 -0.00003 -0.00003 1.56325 A2 1.86092 0.00000 0.00001 -0.00014 -0.00014 1.86078 A3 1.91280 0.00000 0.00000 0.00007 0.00007 1.91287 A4 2.11267 0.00000 0.00001 0.00012 0.00013 2.11280 A5 2.25583 0.00000 -0.00001 -0.00016 -0.00017 2.25566 A6 1.78829 0.00000 0.00000 -0.00002 -0.00002 1.78827 A7 1.78569 0.00000 0.00000 -0.00001 -0.00001 1.78568 A8 1.95775 0.00000 0.00000 -0.00007 -0.00008 1.95767 A9 2.00903 0.00000 0.00000 -0.00007 -0.00007 2.00896 A10 2.12274 0.00000 0.00000 0.00006 0.00005 2.12279 A11 2.15140 0.00000 0.00000 0.00001 0.00001 2.15141 A12 1.92895 0.00000 0.00000 0.00003 0.00003 1.92898 A13 2.14436 0.00000 0.00000 0.00002 0.00002 2.14438 A14 2.20985 0.00000 0.00000 -0.00004 -0.00004 2.20980 A15 1.95451 0.00000 0.00000 0.00003 0.00003 1.95453 A16 1.90092 0.00000 0.00000 -0.00028 -0.00029 1.90063 A17 1.86003 0.00000 0.00000 0.00015 0.00015 1.86018 A18 1.93122 0.00000 0.00000 -0.00022 -0.00022 1.93100 A19 1.91787 0.00000 -0.00001 0.00017 0.00016 1.91803 A20 1.89717 0.00000 0.00000 0.00018 0.00019 1.89736 A21 1.91366 0.00000 0.00000 0.00009 0.00009 1.91375 A22 1.92944 0.00000 0.00000 -0.00006 -0.00006 1.92938 A23 1.86952 0.00000 0.00000 -0.00001 -0.00002 1.86951 A24 1.91509 0.00000 0.00000 -0.00006 -0.00006 1.91503 A25 1.90805 0.00000 0.00000 -0.00005 -0.00005 1.90800 A26 1.92749 0.00000 0.00000 0.00010 0.00010 1.92759 A27 1.94403 0.00000 0.00000 0.00021 0.00021 1.94423 A28 1.92666 0.00000 0.00000 -0.00004 -0.00004 1.92662 A29 1.88490 0.00000 0.00000 -0.00014 -0.00014 1.88476 A30 1.91486 0.00000 0.00000 -0.00026 -0.00027 1.91460 A31 1.90230 0.00000 0.00000 0.00010 0.00011 1.90240 A32 1.88991 0.00000 0.00000 0.00014 0.00014 1.89005 A33 1.92272 0.00000 -0.00001 -0.00004 -0.00004 1.92268 A34 1.92545 0.00000 0.00000 0.00001 0.00001 1.92546 A35 1.92873 0.00000 0.00000 -0.00004 -0.00003 1.92870 A36 1.89873 0.00000 0.00000 0.00001 0.00001 1.89874 A37 1.89658 0.00000 0.00000 0.00003 0.00003 1.89662 A38 1.89089 0.00000 0.00000 0.00002 0.00002 1.89091 A39 1.98474 0.00000 0.00000 0.00006 0.00006 1.98480 A40 2.14618 0.00000 -0.00001 0.00006 0.00005 2.14623 A41 2.15217 0.00000 0.00000 -0.00011 -0.00011 2.15206 A42 1.92596 0.00000 0.00000 0.00001 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00002 0.00002 2.10985 A44 2.24718 0.00000 0.00000 -0.00002 -0.00002 2.24716 A45 1.99294 0.00000 0.00000 0.00004 0.00005 1.99299 A46 2.08174 0.00000 0.00000 -0.00003 -0.00002 2.08172 A47 2.20845 0.00000 -0.00001 -0.00002 -0.00002 2.20843 A48 2.11339 0.00000 0.00000 -0.00002 -0.00002 2.11337 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07936 0.00000 0.00000 0.00001 0.00001 2.07937 A51 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A52 2.10023 0.00000 0.00000 -0.00008 -0.00009 2.10014 A53 2.07648 0.00000 0.00000 0.00008 0.00008 2.07657 A54 2.08799 0.00000 0.00000 0.00001 0.00001 2.08800 A55 2.09931 0.00000 0.00000 0.00007 0.00007 2.09938 A56 2.09584 0.00000 0.00000 -0.00008 -0.00008 2.09576 A57 2.09185 0.00000 0.00000 0.00003 0.00003 2.09188 A58 2.09297 0.00000 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0.00172 0.00000 0.00000 -0.00003 -0.00003 0.00169 D104 3.13832 0.00000 0.00000 -0.00016 -0.00016 3.13816 D105 -0.02231 0.00000 0.00001 -0.00004 -0.00003 -0.02234 D106 3.10856 0.00000 0.00000 -0.00014 -0.00013 3.10842 D107 -3.13281 0.00000 0.00001 0.00016 0.00017 -3.13264 D108 -0.00195 0.00000 0.00000 0.00007 0.00007 -0.00187 D109 3.13924 0.00000 0.00000 -0.00001 -0.00001 3.13922 D110 -0.00038 0.00000 0.00001 0.00000 0.00001 -0.00037 D111 0.00268 0.00000 0.00000 0.00012 0.00011 0.00280 D112 -3.13694 0.00000 0.00000 0.00013 0.00014 -3.13680 D113 -3.14047 0.00000 0.00000 -0.00001 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 -0.00005 -0.00005 0.00048 D115 -0.00086 0.00000 -0.00001 -0.00002 -0.00003 -0.00088 D116 3.14014 0.00000 0.00000 -0.00007 -0.00007 3.14007 D117 0.00067 0.00000 0.00000 0.00007 0.00007 0.00074 D118 3.14117 0.00000 0.00000 -0.00002 -0.00002 3.14115 D119 -3.14032 0.00000 0.00000 0.00011 0.00011 -3.14021 D120 0.00018 0.00000 0.00000 0.00003 0.00002 0.00020 D121 3.13180 0.00000 -0.00001 -0.00018 -0.00019 3.13161 D122 0.00075 0.00000 0.00000 -0.00009 -0.00009 0.00066 D123 -0.00872 0.00000 -0.00001 -0.00010 -0.00010 -0.00882 D124 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001806 0.000006 NO RMS Displacement 0.000475 0.000004 NO Predicted change in Energy=-1.542604D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927545 6.676657 2 9 0 -2.008262 10.811881 2.835648 3 9 0 2.411174 9.471796 -0.000887 4 8 0 1.072701 8.393069 4.469541 5 7 0 1.117559 11.168121 5.085136 6 7 0 2.150427 10.904899 5.917353 7 7 0 2.701618 12.548004 4.464772 8 7 0 -0.511263 7.358068 6.485823 9 7 0 3.789943 4.283406 11.979173 10 6 0 3.071428 11.756711 5.506536 11 6 0 1.466313 12.143043 4.227996 12 6 0 -0.105025 10.395476 5.144789 13 6 0 -0.064756 9.168608 4.192612 14 6 0 -1.365268 8.318807 4.371506 15 6 0 -1.373612 7.103240 3.433366 16 6 0 -1.499299 7.858861 5.799772 17 6 0 -2.209081 7.236020 8.040191 18 6 0 -0.890772 7.007451 7.764998 19 6 0 2.998136 4.745497 11.268765 20 6 0 0.109889 6.429587 8.681168 21 6 0 -0.108030 6.399602 10.063959 22 6 0 0.833102 5.844768 10.916220 23 6 0 2.017686 5.317076 10.389706 24 6 0 2.251388 5.349617 9.010650 25 6 0 1.300688 5.903027 8.167243 26 6 0 0.061706 9.652468 2.750664 27 6 0 1.187333 9.326336 1.996336 28 6 0 1.312447 9.801220 0.701002 29 6 0 0.351850 10.601778 0.105661 30 6 0 -0.776855 10.933329 0.846866 31 6 0 -0.900357 10.457833 2.141061 32 1 0 4.041797 11.813812 5.979144 33 1 0 0.798494 12.522018 3.467889 34 1 0 0.905761 7.947361 5.319554 35 1 0 -2.219964 8.956331 4.135040 36 1 0 -2.757413 7.022653 8.945564 37 1 0 -1.011138 6.827098 10.485385 38 1 0 0.658703 5.826843 11.985811 39 1 0 3.170276 4.941288 8.605784 40 1 0 1.475562 5.924747 7.098086 41 1 0 1.960992 8.706710 2.429241 42 1 0 0.484347 10.955929 -0.909354 43 1 0 -1.560404 11.556561 0.432872 44 1 0 -0.945687 11.045095 4.899270 45 1 0 -0.211482 10.060726 6.176981 46 1 0 -0.493921 6.482052 3.614381 47 1 0 -2.269788 6.501322 3.600337 48 1 0 -1.365428 7.425320 2.389690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903285 0.000000 3 F 8.728003 5.419702 0.000000 4 O 4.649405 4.244123 4.789560 0.000000 5 N 5.470825 3.867539 5.515305 2.842865 0.000000 6 N 5.991220 5.176895 6.094861 3.093047 1.352290 7 N 7.659525 5.277417 5.430426 4.462833 2.190474 8 N 2.553255 5.243435 7.421987 2.765061 4.373956 9 N 9.348958 12.642951 13.127918 8.981498 10.102904 10 C 7.266873 5.816321 5.999040 4.047759 2.083655 11 C 6.606869 3.972820 5.090361 3.778303 1.344170 12 C 4.095971 3.021231 5.801933 2.419221 1.447497 13 C 4.035417 2.884252 4.879301 1.404264 2.488478 14 C 2.848843 2.997953 5.891411 2.441069 3.846074 15 C 3.717583 3.809732 5.632828 2.953264 5.045546 16 C 1.733323 4.214903 7.179207 2.944499 4.279001 17 C 1.718069 6.317783 9.539622 4.985820 5.938039 18 C 2.539663 6.326212 8.791178 4.078627 5.340995 19 C 8.191769 11.531804 12.234684 7.952455 9.111747 20 C 3.986111 7.606653 9.483091 4.745531 6.033287 21 C 4.704333 8.679146 10.820624 6.055209 7.002108 22 C 6.078646 9.901576 11.611583 6.936203 7.900667 23 C 6.760694 10.171771 11.197364 6.738181 7.948799 24 C 6.292497 9.279633 9.910887 5.592278 7.109868 25 C 4.975459 7.966925 8.982630 4.463775 6.103616 26 C 5.264906 2.374074 3.622661 2.358544 2.976876 27 C 6.429320 3.622584 2.346880 2.645916 3.596905 28 C 7.599664 4.074954 1.344757 4.030168 4.596415 29 C 7.843257 3.614844 2.351388 4.943831 5.069736 30 C 6.923290 2.342299 3.608087 4.795576 4.648319 31 C 5.599341 1.354715 4.065273 3.684837 3.639240 32 H 8.066981 6.891200 6.626065 4.774507 3.125274 33 H 6.766081 3.346965 4.892545 4.257548 2.133150 34 H 4.128132 4.781923 5.735613 0.974190 3.236218 35 H 2.848791 2.275149 6.230492 3.357200 4.115065 36 H 2.454019 7.228454 10.618455 6.048355 6.863178 37 H 4.432230 8.682812 11.343216 6.556297 7.248346 38 H 6.777468 10.755873 12.650604 7.953064 8.738370 39 H 7.115031 9.724998 9.755846 5.781273 7.441912 40 H 4.914847 7.361351 7.990767 3.628245 5.627887 41 H 6.571790 4.511306 2.587188 2.247278 3.718024 42 H 8.877485 4.500988 2.596271 5.987230 6.031575 43 H 7.362512 2.555084 4.506421 5.765034 5.382001 44 H 4.131489 2.332807 6.144536 3.360326 2.075250 45 H 3.540661 3.867448 6.737300 2.710269 2.045678 46 H 4.208533 4.652641 5.517999 2.614878 5.169064 47 H 3.467090 4.385666 6.610896 3.937824 5.954642 48 H 4.612905 3.475760 4.915857 3.347654 5.238245 6 7 8 9 10 6 N 0.000000 7 N 2.261327 0.000000 8 N 4.470768 6.429829 0.000000 9 N 9.125669 11.222935 7.624356 0.000000 10 C 1.320074 1.359477 5.756973 9.912698 0.000000 11 C 2.203393 1.321376 5.648414 11.280687 2.088135 12 C 2.437915 3.601811 3.345034 9.961776 3.474719 13 C 3.300981 4.375754 2.955713 9.967669 4.273210 14 C 4.630078 5.868081 2.474404 10.036795 5.726408 15 C 5.748187 6.878718 3.182150 10.375191 6.761006 16 C 4.755278 6.435682 1.302948 8.885097 6.014214 17 C 6.080496 8.069434 2.305112 7.760270 7.398637 18 C 5.277573 7.382038 1.379583 6.862127 6.584462 19 C 8.203320 10.356707 6.482125 1.159812 9.075560 20 C 5.641887 7.869567 2.463219 5.387553 6.872208 21 C 6.526306 8.777692 3.726166 4.831203 7.718657 22 C 7.233874 9.489252 4.870915 3.508650 8.320207 23 C 7.158444 9.373309 5.079521 2.595337 8.150130 24 C 6.359233 8.525520 4.247455 3.509428 7.348614 25 C 5.550026 7.734767 2.868359 4.832222 6.669370 26 C 3.994903 4.276848 4.420857 11.308932 4.591415 27 C 4.335180 4.331903 5.187948 11.483108 4.666694 28 C 5.397280 4.862158 6.539041 12.797710 5.478240 29 C 6.091184 5.320813 7.209236 13.882456 6.156250 30 C 5.854880 5.272210 6.682130 13.747922 6.099161 31 C 4.875195 4.768928 5.351345 12.526408 5.365499 32 H 2.099338 2.151381 6.390676 9.631760 1.080849 33 H 3.231513 2.148565 6.122890 12.217424 3.147699 34 H 3.263984 5.012153 1.927539 8.129797 4.385912 35 H 5.106258 6.101706 3.316667 10.930948 6.141820 36 H 6.951891 8.967052 3.347838 7.718428 8.259152 37 H 6.891362 9.097314 4.065501 5.634905 8.109092 38 H 8.052209 10.291431 5.827808 3.490974 9.108544 39 H 6.620605 8.673509 4.887616 3.492356 7.487663 40 H 5.162508 7.232227 2.525223 5.645827 6.252329 41 H 4.127329 4.409927 4.938293 10.682316 4.472730 42 H 7.027258 6.027622 8.283990 14.885014 6.964042 43 H 6.653905 5.950127 7.440850 14.657491 6.872844 44 H 3.262218 3.968672 4.037331 10.875277 4.124606 45 H 2.521636 4.195756 2.736716 9.113411 3.755444 46 H 5.644273 6.908720 3.002146 9.651698 6.641836 47 H 6.655701 7.875564 3.486037 10.575650 7.731837 48 H 6.075616 6.862122 4.184785 11.331710 6.939838 11 12 13 14 15 11 C 0.000000 12 C 2.522618 0.000000 13 C 3.345548 1.553534 0.000000 14 C 4.760592 2.549261 1.563808 0.000000 15 C 5.839197 3.921364 2.560332 1.535506 0.000000 16 C 5.442385 2.967730 2.521174 1.506472 2.487296 17 C 7.219435 4.774157 4.810083 3.917103 4.683853 18 C 6.666374 4.354493 4.256154 3.668867 4.359513 19 C 10.326791 8.891286 8.889160 8.909546 9.277102 20 C 7.369817 5.317936 5.261167 4.931371 5.494908 21 C 8.338114 6.337606 6.491686 6.137427 6.786868 22 C 9.208777 7.409348 7.553871 7.333960 7.902306 23 C 9.212193 7.602973 7.587808 7.528180 7.942415 24 C 8.345104 6.779252 6.569833 6.589229 6.879093 25 C 7.381253 5.594047 5.322232 5.229812 5.567943 26 C 3.218446 2.512308 1.526213 2.538117 3.004127 27 C 3.604438 3.567352 2.533028 3.629369 3.683158 28 C 4.236448 4.702085 3.806339 4.779153 4.686130 29 C 4.539952 5.064000 4.350942 5.133993 5.127436 30 C 4.234059 4.383239 3.849070 4.427759 4.660008 31 C 3.577200 3.107864 2.563043 3.125134 3.625922 32 H 3.131777 4.461385 5.201209 6.635956 7.615585 33 H 1.080448 2.854912 3.537766 4.813043 5.838012 34 H 4.371438 2.654336 1.924408 2.488842 3.076652 35 H 4.873645 2.750218 2.166402 1.092180 2.154669 36 H 8.143323 5.732102 5.869079 4.953795 5.683813 37 H 8.576244 6.486627 6.780657 6.303183 7.066726 38 H 10.036449 8.261675 8.510273 8.263412 8.882783 39 H 8.598476 7.242531 6.914604 7.064552 7.216292 40 H 6.848702 5.128455 4.619199 4.608262 4.789240 41 H 3.910065 3.807172 2.725157 3.871288 3.833923 42 H 5.363382 6.108528 5.433791 6.185708 6.095444 43 H 4.889575 5.066400 4.698396 5.102350 5.373073 44 H 2.733833 1.090411 2.190116 2.808421 4.227317 45 H 3.309015 1.090326 2.180625 2.761384 4.198177 46 H 6.022114 4.219985 2.781387 2.169366 1.092016 47 H 6.795692 4.715503 3.511036 2.171661 1.092391 48 H 5.801296 4.242760 2.825124 2.173917 1.092273 16 17 18 19 20 16 C 0.000000 17 C 2.431296 0.000000 18 C 2.226503 1.365984 0.000000 19 C 7.734975 6.613736 5.702318 0.000000 20 C 3.596491 2.537481 1.474658 4.227740 0.000000 21 C 4.716816 3.034740 2.503475 3.719662 1.400179 22 C 5.972830 4.411576 3.775417 2.453580 2.420849 23 C 6.316434 5.202703 4.266800 1.435525 2.792216 24 C 5.538384 4.939240 3.764736 2.453911 2.420932 25 C 4.155735 3.756526 2.486775 3.720302 1.399780 26 C 3.866630 6.242980 5.748641 10.259582 6.749826 27 C 4.882377 7.241080 6.555396 10.499574 7.364714 28 C 6.138088 8.534934 7.909447 11.835519 8.746262 29 C 6.585837 8.991299 8.551534 12.880751 9.539656 30 C 5.874143 8.213726 7.955253 12.694716 9.079994 31 C 4.527643 6.847815 6.598022 11.451813 7.747281 32 H 6.810107 8.017330 7.114817 8.889905 7.193797 33 H 5.697594 7.608761 7.192303 11.232381 8.047992 34 H 2.454130 4.196441 3.176658 7.072700 3.773261 35 H 2.120173 4.267294 4.329143 9.790287 5.699116 36 H 3.489714 1.079765 2.208691 6.611282 2.939908 37 H 4.822634 2.753408 2.729014 4.584869 2.160999 38 H 6.859530 5.077193 4.648653 2.675146 3.403699 39 H 6.179875 5.875642 4.633364 2.675712 3.403921 40 H 3.778388 4.022884 2.686366 4.593846 2.150831 41 H 4.904380 7.143893 6.284134 9.741872 6.906407 42 H 7.651082 10.059157 9.629424 13.899467 10.611602 43 H 6.517694 8.772637 8.654645 13.586297 9.854447 44 H 3.357005 5.096137 4.951563 9.788215 6.059695 45 H 2.578560 3.929494 3.507951 8.029918 4.422602 46 H 2.771700 4.806041 4.202518 8.590674 5.102907 47 H 2.697051 4.500642 4.416136 9.467774 5.610958 48 H 3.440136 5.716270 5.412379 10.249884 6.538404 21 22 23 24 25 21 C 0.000000 22 C 1.385611 0.000000 23 C 2.407621 1.399612 0.000000 24 C 2.789048 2.426501 1.399097 0.000000 25 C 2.414251 2.789069 2.407647 1.386156 0.000000 26 C 8.005887 9.042672 8.998691 7.905482 6.703186 27 C 8.679302 9.581812 9.338753 8.133088 7.057761 28 C 10.062491 10.965124 10.699340 9.473575 8.422636 29 C 10.818386 11.820699 11.681809 10.511530 9.379107 30 C 10.293533 11.396372 11.420050 10.343861 9.121844 31 C 8.936964 10.064227 10.148029 9.122424 7.868019 32 H 7.951129 8.384505 8.109110 7.360802 6.873051 33 H 9.045104 10.003225 10.065246 9.180221 8.133092 34 H 5.092417 5.979034 5.819039 4.709902 3.527691 35 H 6.793321 8.061478 8.385863 7.534783 6.162492 36 H 2.942487 4.261772 5.272202 5.281229 4.281067 37 H 1.084415 2.133498 3.385719 3.873226 3.401798 38 H 2.146963 1.083865 2.157371 3.408222 3.872908 39 H 3.873015 3.408338 2.156863 1.083975 2.147701 40 H 3.395535 3.872634 3.390858 2.142564 1.083581 41 H 8.239692 9.027273 8.652273 7.393872 6.420382 42 H 11.896412 12.887583 12.720713 11.530813 10.420309 43 H 11.020955 12.175961 12.283014 11.253186 9.998439 44 H 6.996877 8.149305 8.469750 7.717720 6.493590 45 H 5.340705 6.428518 6.724467 6.024116 4.851213 46 H 6.461638 7.448756 7.319177 6.159452 4.927924 47 H 6.816301 7.973778 8.116674 7.144155 5.827769 48 H 7.843950 8.946138 8.938143 7.824769 6.542604 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405742 1.385300 0.000000 29 C 2.825140 2.428875 1.384944 0.000000 30 C 2.442998 2.785990 2.380783 1.390426 0.000000 31 C 1.394917 2.379008 2.720553 2.394075 1.384301 32 H 5.561979 5.495294 6.273648 7.041486 7.094712 33 H 3.048210 3.539639 3.914403 3.897613 3.446073 34 H 3.196719 3.608966 4.993316 5.876854 5.634903 35 H 2.758101 4.039880 4.998437 5.055454 4.099167 36 H 7.296584 8.316234 9.605050 10.031029 9.208958 37 H 8.304192 9.118301 10.487068 11.128549 10.479364 38 H 10.013978 10.597902 11.982069 12.807503 12.337469 39 H 8.132702 8.175911 9.463405 10.594185 10.568122 40 H 5.898726 6.138546 7.481734 8.487129 8.320879 41 H 2.145940 1.081615 2.146013 3.402887 3.867499 42 H 3.908116 3.404819 2.147638 1.083160 2.162279 43 H 3.410128 3.868899 3.377334 2.162266 1.083402 44 H 2.751501 3.991356 4.926646 4.985861 4.057459 45 H 3.461351 4.469206 5.689995 6.121356 5.430581 46 H 3.332606 3.678945 4.771542 5.477096 5.249100 47 H 4.010927 4.743966 5.668146 5.991618 5.427075 48 H 2.669682 3.207051 3.958229 4.272671 3.877222 31 32 33 34 35 31 C 0.000000 32 H 6.402690 0.000000 33 H 2.984531 4.162568 0.000000 34 H 4.434788 5.021875 4.936361 0.000000 35 H 2.823442 7.125698 4.719143 3.491596 0.000000 36 H 7.845405 8.830861 8.537706 5.236590 5.212399 37 H 9.100673 8.408667 9.216949 5.622749 6.806010 38 H 10.990716 9.130672 10.835125 6.999759 8.928327 39 H 9.423108 7.408804 9.459957 4.996380 8.072348 40 H 7.125024 6.520635 7.560473 2.752966 5.623794 41 H 3.367016 5.156127 4.121501 3.169232 4.522439 42 H 3.386818 7.800180 4.659568 6.930250 6.062805 43 H 2.135597 7.887456 3.963311 6.556520 4.571899 44 H 2.820398 5.160624 2.696724 3.633243 2.563351 45 H 4.113501 4.604653 3.796998 2.539631 3.069725 46 H 4.259424 7.388674 6.178429 2.648367 3.061431 47 H 4.433826 8.585883 6.758749 3.889839 2.513058 48 H 3.078026 7.834610 5.641046 3.743651 2.473958 36 37 38 39 40 36 H 0.000000 37 H 2.336400 0.000000 38 H 4.726829 2.457674 0.000000 39 H 6.291663 4.957156 4.303114 0.000000 40 H 4.747279 4.297873 4.956481 2.472326 0.000000 41 H 8.219603 8.790219 10.065666 7.334198 5.456471 42 H 11.095003 12.211626 13.878877 11.572725 9.508649 43 H 9.718800 11.123063 13.085278 11.529859 9.239021 44 H 5.986225 7.000033 8.945574 8.242321 6.075789 45 H 4.834946 5.445930 7.240546 6.598789 4.560799 46 H 5.816971 6.899077 8.475770 6.380783 4.040502 47 H 5.392682 7.006726 8.907703 7.555296 5.156970 48 H 6.714108 8.125495 9.936689 8.085966 5.700170 41 42 43 44 45 41 H 0.000000 42 H 4.287852 0.000000 43 H 4.950492 2.518599 0.000000 44 H 4.474133 5.982730 4.537420 0.000000 45 H 4.538564 7.176469 6.087027 1.772169 0.000000 46 H 3.518559 6.437139 6.083587 4.761973 4.410623 47 H 4.912709 6.911302 6.007621 4.907784 4.852327 48 H 3.564911 5.174027 4.575402 4.424584 4.756104 46 47 48 46 H 0.000000 47 H 1.776027 0.000000 48 H 1.774584 1.771244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319511 0.0729831 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5437927844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5013366020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000578 0.000126 -0.000176 Rot= 1.000000 -0.000005 0.000009 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2931 912. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680095 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005722 -0.000001556 0.000009488 2 9 0.000004616 -0.000007404 0.000000719 3 9 -0.000006987 -0.000000491 0.000010333 4 8 0.000030116 -0.000023892 0.000031111 5 7 -0.000039845 -0.000022492 0.000061703 6 7 0.000071076 -0.000028188 -0.000024721 7 7 0.000060470 -0.000030625 0.000008873 8 7 -0.000058903 0.000029312 -0.000054589 9 7 0.000029150 -0.000017677 0.000020780 10 6 -0.000044098 0.000046219 0.000031441 11 6 0.000036534 0.000028920 -0.000060559 12 6 -0.000028759 0.000033018 -0.000028012 13 6 -0.000004105 -0.000009972 -0.000019481 14 6 -0.000054847 -0.000000035 0.000012999 15 6 -0.000004336 0.000018257 -0.000022938 16 6 0.000045509 0.000021079 0.000008655 17 6 -0.000005001 0.000006338 0.000007624 18 6 -0.000012084 -0.000015897 0.000021641 19 6 -0.000057104 0.000014045 -0.000042074 20 6 -0.000005359 0.000014485 0.000002013 21 6 -0.000018919 -0.000026563 0.000032862 22 6 -0.000028142 0.000017232 0.000023245 23 6 0.000049558 -0.000004256 -0.000000661 24 6 -0.000002926 0.000003372 -0.000027212 25 6 0.000055970 -0.000005009 -0.000002259 26 6 -0.000049628 0.000026251 0.000007834 27 6 -0.000000912 0.000002379 -0.000001054 28 6 0.000029435 -0.000000746 -0.000041925 29 6 -0.000039489 0.000010003 0.000021966 30 6 0.000009539 0.000006084 -0.000007706 31 6 0.000029407 -0.000012199 -0.000008952 32 1 -0.000018169 -0.000008690 -0.000012339 33 1 -0.000020504 0.000017601 -0.000006498 34 1 0.000024892 -0.000000466 -0.000000891 35 1 0.000008848 -0.000032954 0.000017259 36 1 -0.000004535 -0.000003667 0.000002137 37 1 0.000008630 -0.000002297 0.000010171 38 1 -0.000008240 0.000006731 0.000000298 39 1 -0.000002698 -0.000010786 -0.000010214 40 1 -0.000002000 -0.000013671 0.000008427 41 1 0.000006121 -0.000011505 0.000001763 42 1 0.000002132 -0.000004216 -0.000000541 43 1 0.000003420 -0.000001621 0.000006303 44 1 -0.000007585 -0.000017083 0.000032983 45 1 0.000001420 0.000002288 -0.000004668 46 1 -0.000002230 -0.000003019 -0.000001876 47 1 0.000013184 0.000015864 -0.000004326 48 1 0.000001655 -0.000002504 -0.000009130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071076 RMS 0.000023848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000079803 RMS 0.000015591 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 DE= 1.60D-07 DEPred=-1.54D-09 R=-1.04D+02 Trust test=-1.04D+02 RLast= 3.39D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00029 0.00212 0.00376 0.00403 0.00507 Eigenvalues --- 0.00764 0.00887 0.01019 0.01387 0.01573 Eigenvalues --- 0.01705 0.01773 0.01776 0.01951 0.01971 Eigenvalues --- 0.02017 0.02094 0.02109 0.02146 0.02178 Eigenvalues --- 0.02202 0.02218 0.02289 0.02320 0.02357 Eigenvalues --- 0.02428 0.02446 0.02574 0.02656 0.02897 Eigenvalues --- 0.03072 0.03580 0.03792 0.04196 0.04670 Eigenvalues --- 0.04842 0.05081 0.05156 0.05306 0.05419 Eigenvalues --- 0.05594 0.05638 0.06156 0.06586 0.07240 Eigenvalues --- 0.07753 0.08071 0.08254 0.08919 0.11164 Eigenvalues --- 0.11824 0.13069 0.13770 0.13946 0.14279 Eigenvalues --- 0.14980 0.15052 0.15266 0.15416 0.15480 Eigenvalues --- 0.15790 0.15910 0.15971 0.16410 0.16569 Eigenvalues --- 0.16776 0.18238 0.18687 0.19749 0.19961 Eigenvalues --- 0.21035 0.21178 0.21661 0.21859 0.22427 Eigenvalues --- 0.22501 0.22734 0.23271 0.23737 0.23908 Eigenvalues --- 0.24784 0.25058 0.26333 0.27022 0.28364 Eigenvalues --- 0.28598 0.29074 0.30427 0.30964 0.31785 Eigenvalues --- 0.31858 0.32703 0.33314 0.33903 0.34372 Eigenvalues --- 0.34437 0.34821 0.35006 0.35209 0.35382 Eigenvalues --- 0.35391 0.35490 0.35553 0.35602 0.35729 Eigenvalues --- 0.35813 0.36015 0.36261 0.36818 0.36882 Eigenvalues --- 0.37443 0.37873 0.38932 0.40403 0.41027 Eigenvalues --- 0.41084 0.41728 0.42743 0.43672 0.44483 Eigenvalues --- 0.44975 0.45271 0.46466 0.47122 0.48179 Eigenvalues --- 0.48681 0.49066 0.49480 0.49989 0.50401 Eigenvalues --- 0.51583 0.52110 0.53128 0.54292 0.58685 Eigenvalues --- 0.61527 0.65286 1.27527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 177 176 175 174 173 RFO step: Lambda=-1.14256261D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.00393 0.04750 0.02508 0.06252 0.86097 Iteration 1 RMS(Cart)= 0.00044457 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27551 0.00001 0.00009 0.00001 0.00010 3.27560 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 -0.00001 0.00000 0.00000 0.00000 2.56004 R4 2.54122 -0.00001 -0.00004 -0.00001 -0.00005 2.54117 R5 2.65367 0.00006 0.00012 -0.00001 0.00011 2.65379 R6 1.84095 0.00000 -0.00003 -0.00001 -0.00005 1.84091 R7 2.55546 0.00002 0.00008 0.00001 0.00009 2.55555 R8 2.54011 0.00008 0.00018 0.00001 0.00020 2.54031 R9 2.73537 0.00003 0.00007 -0.00001 0.00006 2.73544 R10 2.49458 -0.00002 -0.00007 -0.00001 -0.00008 2.49450 R11 2.56904 -0.00002 -0.00007 0.00000 -0.00007 2.56897 R12 2.49704 0.00003 0.00004 -0.00002 0.00002 2.49706 R13 2.46222 -0.00005 -0.00010 -0.00001 -0.00012 2.46210 R14 2.60703 0.00005 0.00011 0.00000 0.00011 2.60714 R15 2.19173 0.00004 0.00003 0.00000 0.00003 2.19176 R16 2.04251 -0.00002 -0.00006 0.00000 -0.00006 2.04245 R17 2.04175 0.00002 0.00006 0.00000 0.00006 2.04182 R18 2.93575 0.00002 0.00005 -0.00001 0.00004 2.93579 R19 2.06058 -0.00001 -0.00004 0.00000 -0.00004 2.06054 R20 2.06042 -0.00001 0.00000 0.00000 0.00000 2.06042 R21 2.95517 0.00003 0.00010 0.00001 0.00011 2.95528 R22 2.88412 0.00001 0.00001 -0.00001 0.00001 2.88413 R23 2.90169 0.00001 0.00002 0.00000 0.00001 2.90170 R24 2.84682 0.00001 -0.00001 0.00000 -0.00002 2.84680 R25 2.06392 -0.00003 -0.00008 0.00000 -0.00008 2.06384 R26 2.06361 0.00000 0.00001 0.00000 0.00001 2.06362 R27 2.06432 -0.00002 -0.00005 0.00000 -0.00005 2.06427 R28 2.06410 0.00001 0.00001 0.00000 0.00001 2.06411 R29 2.58134 0.00000 0.00001 0.00000 0.00001 2.58134 R30 2.04046 0.00000 0.00001 0.00000 0.00001 2.04047 R31 2.78670 0.00003 0.00006 0.00000 0.00006 2.78676 R32 2.71275 -0.00003 -0.00009 0.00001 -0.00008 2.71267 R33 2.64595 0.00004 0.00008 0.00000 0.00008 2.64603 R34 2.64520 0.00004 0.00008 0.00000 0.00009 2.64529 R35 2.61843 -0.00001 -0.00002 0.00000 -0.00002 2.61840 R36 2.04925 0.00000 -0.00001 0.00000 -0.00001 2.04924 R37 2.64488 0.00004 0.00009 0.00000 0.00010 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00001 2.04821 R39 2.64391 0.00001 0.00003 0.00000 0.00003 2.64394 R40 2.61946 -0.00003 -0.00005 -0.00001 -0.00006 2.61940 R41 2.04842 0.00001 0.00001 0.00000 0.00001 2.04843 R42 2.04767 -0.00001 -0.00002 0.00000 -0.00002 2.04765 R43 2.63372 0.00002 0.00006 0.00000 0.00006 2.63378 R44 2.63601 -0.00003 -0.00008 0.00000 -0.00009 2.63593 R45 2.61784 0.00002 0.00004 0.00000 0.00004 2.61788 R46 2.04396 0.00001 0.00003 0.00000 0.00004 2.04399 R47 2.61716 0.00001 0.00004 0.00000 0.00004 2.61721 R48 2.62753 -0.00002 -0.00006 0.00000 -0.00006 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 -0.00001 -0.00001 0.00000 -0.00001 2.61594 R51 2.04733 -0.00001 -0.00002 0.00000 -0.00002 2.04732 A1 1.56325 0.00002 0.00003 0.00000 0.00003 1.56328 A2 1.86078 0.00004 0.00014 0.00000 0.00015 1.86093 A3 1.91287 -0.00003 -0.00007 -0.00001 -0.00008 1.91279 A4 2.11280 -0.00001 -0.00012 0.00000 -0.00012 2.11268 A5 2.25566 0.00003 0.00016 0.00001 0.00017 2.25583 A6 1.78827 0.00001 0.00002 0.00000 0.00002 1.78829 A7 1.78568 0.00000 0.00001 0.00001 0.00002 1.78570 A8 1.95767 0.00003 0.00007 0.00001 0.00008 1.95775 A9 2.00896 0.00003 0.00007 0.00000 0.00007 2.00903 A10 2.12279 -0.00002 -0.00005 0.00000 -0.00005 2.12274 A11 2.15141 -0.00001 -0.00001 0.00000 -0.00002 2.15139 A12 1.92898 -0.00002 -0.00003 0.00000 -0.00003 1.92895 A13 2.14438 0.00001 -0.00002 0.00000 -0.00001 2.14436 A14 2.20980 0.00001 0.00004 0.00000 0.00004 2.20985 A15 1.95453 -0.00002 -0.00003 -0.00001 -0.00003 1.95450 A16 1.90063 0.00002 0.00028 0.00000 0.00028 1.90091 A17 1.86018 0.00000 -0.00014 0.00000 -0.00014 1.86004 A18 1.93100 0.00001 0.00022 -0.00002 0.00020 1.93120 A19 1.91803 0.00000 -0.00017 0.00002 -0.00014 1.91789 A20 1.89736 -0.00001 -0.00018 0.00000 -0.00018 1.89718 A21 1.91375 -0.00002 -0.00009 0.00002 -0.00006 1.91369 A22 1.92938 0.00002 0.00006 -0.00001 0.00005 1.92943 A23 1.86951 0.00000 0.00001 -0.00001 0.00000 1.86951 A24 1.91503 0.00001 0.00006 0.00002 0.00008 1.91511 A25 1.90800 0.00001 0.00005 -0.00001 0.00003 1.90803 A26 1.92759 -0.00003 -0.00009 -0.00001 -0.00010 1.92749 A27 1.94423 -0.00005 -0.00021 -0.00003 -0.00023 1.94400 A28 1.92662 0.00002 0.00004 0.00000 0.00004 1.92666 A29 1.88476 0.00002 0.00014 0.00002 0.00016 1.88492 A30 1.91460 0.00004 0.00026 0.00001 0.00027 1.91487 A31 1.90240 0.00000 -0.00010 0.00000 -0.00011 1.90229 A32 1.89005 -0.00002 -0.00014 0.00000 -0.00014 1.88992 A33 1.92268 0.00000 0.00004 -0.00001 0.00003 1.92271 A34 1.92546 0.00000 -0.00001 0.00001 0.00000 1.92546 A35 1.92870 0.00001 0.00004 0.00001 0.00004 1.92874 A36 1.89874 0.00000 -0.00001 0.00000 -0.00001 1.89873 A37 1.89662 -0.00001 -0.00003 -0.00001 -0.00004 1.89657 A38 1.89091 0.00000 -0.00002 0.00000 -0.00002 1.89089 A39 1.98480 -0.00002 -0.00005 -0.00001 -0.00006 1.98474 A40 2.14623 0.00000 -0.00006 0.00001 -0.00005 2.14618 A41 2.15206 0.00002 0.00011 0.00000 0.00011 2.15218 A42 1.92596 -0.00001 0.00000 -0.00001 -0.00001 1.92595 A43 2.10985 0.00000 -0.00002 0.00002 0.00000 2.10985 A44 2.24716 0.00001 0.00002 -0.00001 0.00001 2.24717 A45 1.99299 -0.00002 -0.00005 0.00000 -0.00004 1.99294 A46 2.08172 0.00001 0.00003 -0.00001 0.00002 2.08174 A47 2.20843 0.00000 0.00002 0.00001 0.00003 2.20846 A48 2.11337 0.00001 0.00002 0.00001 0.00003 2.11340 A49 2.09044 0.00000 -0.00001 -0.00001 -0.00002 2.09042 A50 2.07937 0.00000 -0.00001 0.00000 -0.00001 2.07936 A51 2.10634 0.00000 -0.00001 0.00000 -0.00001 2.10633 A52 2.10014 0.00001 0.00008 0.00000 0.00009 2.10023 A53 2.07657 -0.00001 -0.00008 0.00000 -0.00008 2.07648 A54 2.08800 -0.00001 -0.00001 0.00000 -0.00001 2.08799 A55 2.09938 -0.00001 -0.00007 0.00000 -0.00007 2.09931 A56 2.09576 0.00001 0.00008 -0.00001 0.00008 2.09583 A57 2.09188 -0.00001 -0.00002 0.00001 -0.00002 2.09186 A58 2.09297 -0.00001 0.00000 0.00000 0.00000 2.09297 A59 2.09833 0.00001 0.00003 -0.00001 0.00002 2.09835 A60 2.08801 -0.00001 -0.00002 0.00001 -0.00002 2.08799 A61 2.09554 0.00001 0.00005 -0.00001 0.00004 2.09558 A62 2.09964 0.00000 -0.00003 0.00000 -0.00003 2.09961 A63 2.10627 0.00001 0.00003 0.00000 0.00003 2.10630 A64 2.08519 0.00000 0.00001 -0.00001 0.00001 2.08520 A65 2.09170 -0.00001 -0.00004 0.00001 -0.00003 2.09167 A66 2.09913 0.00001 0.00004 0.00000 0.00005 2.09918 A67 2.13979 0.00000 0.00000 -0.00001 -0.00001 2.13978 A68 2.04385 -0.00001 -0.00004 0.00000 -0.00003 2.04381 A69 2.09303 0.00000 0.00002 0.00000 0.00002 2.09305 A70 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08877 A71 2.10137 0.00000 -0.00002 0.00001 -0.00001 2.10136 A72 2.06902 0.00000 0.00000 0.00001 0.00000 2.06902 A73 2.07595 0.00002 0.00007 -0.00001 0.00006 2.07601 A74 2.13822 -0.00002 -0.00006 0.00000 -0.00006 2.13816 A75 2.06204 0.00001 0.00004 0.00000 0.00004 2.06209 A76 2.10247 -0.00001 -0.00007 -0.00001 -0.00008 2.10239 A77 2.11867 0.00000 0.00003 0.00001 0.00004 2.11871 A78 2.08162 0.00000 -0.00002 0.00000 -0.00002 2.08160 A79 2.11831 0.00000 0.00004 0.00001 0.00005 2.11836 A80 2.08326 0.00000 -0.00002 -0.00001 -0.00003 2.08323 A81 2.08388 -0.00002 -0.00006 0.00000 -0.00005 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14761 0.00002 0.00006 0.00000 0.00006 2.14767 A84 3.14135 0.00000 0.00005 -0.00001 0.00004 3.14139 A85 3.14201 0.00000 -0.00001 0.00004 0.00003 3.14204 D1 0.00021 0.00000 0.00001 -0.00004 -0.00004 0.00018 D2 3.12787 -0.00001 -0.00020 0.00001 -0.00019 3.12768 D3 0.00809 0.00000 -0.00001 0.00003 0.00002 0.00811 D4 -3.11308 0.00000 0.00009 0.00005 0.00014 -3.11294 D5 1.26223 0.00000 -0.00021 -0.00012 -0.00033 1.26190 D6 -0.85134 -0.00002 -0.00026 -0.00015 -0.00041 -0.85175 D7 -2.95231 0.00000 -0.00019 -0.00013 -0.00032 -2.95263 D8 0.00476 0.00002 0.00039 -0.00003 0.00036 0.00512 D9 3.08668 0.00001 -0.00015 -0.00001 -0.00016 3.08652 D10 -0.00598 -0.00001 -0.00023 0.00004 -0.00019 -0.00616 D11 -3.14064 0.00000 0.00019 0.00000 0.00020 -3.14044 D12 -3.08155 0.00000 0.00038 0.00001 0.00040 -3.08115 D13 0.06697 0.00001 0.00081 -0.00002 0.00079 0.06776 D14 -1.58407 0.00002 0.00001 0.00002 0.00003 -1.58404 D15 2.55790 0.00000 -0.00044 0.00005 -0.00039 2.55750 D16 0.51394 0.00000 -0.00029 0.00005 -0.00025 0.51369 D17 1.48491 0.00000 -0.00066 0.00005 -0.00061 1.48430 D18 -0.65630 -0.00001 -0.00111 0.00008 -0.00104 -0.65734 D19 -2.70026 -0.00001 -0.00096 0.00007 -0.00089 -2.70115 D20 -0.00218 -0.00003 -0.00045 0.00002 -0.00043 -0.00261 D21 3.13198 0.00000 0.00002 0.00001 0.00002 3.13201 D22 -0.00123 0.00002 0.00032 0.00000 0.00032 -0.00091 D23 -3.13526 -0.00001 -0.00015 0.00001 -0.00014 -3.13540 D24 0.00427 -0.00001 -0.00004 -0.00002 -0.00007 0.00420 D25 3.13861 -0.00002 -0.00048 0.00001 -0.00047 3.13813 D26 -0.00848 0.00000 0.00000 0.00005 0.00004 -0.00844 D27 -3.13608 0.00001 0.00020 -0.00001 0.00020 -3.13589 D28 0.01513 0.00000 0.00000 -0.00002 -0.00003 0.01510 D29 -3.13644 0.00000 0.00008 -0.00004 0.00004 -3.13640 D30 0.95119 -0.00002 0.00000 -0.00005 -0.00005 0.95114 D31 3.07340 0.00000 0.00005 -0.00003 0.00002 3.07341 D32 -1.09346 -0.00002 0.00000 -0.00004 -0.00004 -1.09350 D33 3.07507 0.00000 0.00049 -0.00006 0.00043 3.07549 D34 -1.08592 0.00002 0.00054 -0.00005 0.00049 -1.08542 D35 1.03041 0.00000 0.00050 -0.00005 0.00044 1.03085 D36 -1.11274 0.00000 0.00030 -0.00006 0.00024 -1.11251 D37 1.00946 0.00002 0.00035 -0.00005 0.00030 1.00977 D38 3.12579 0.00000 0.00030 -0.00005 0.00025 3.12604 D39 -1.04134 -0.00002 -0.00036 0.00004 -0.00032 -1.04166 D40 1.09021 0.00001 -0.00014 0.00003 -0.00010 1.09011 D41 -3.12980 0.00000 -0.00020 0.00005 -0.00015 -3.12996 D42 3.12904 -0.00002 -0.00033 0.00001 -0.00032 3.12872 D43 -1.02259 0.00001 -0.00010 0.00000 -0.00010 -1.02270 D44 1.04057 0.00000 -0.00017 0.00001 -0.00015 1.04042 D45 1.02454 -0.00002 -0.00037 0.00002 -0.00035 1.02419 D46 -3.12709 0.00001 -0.00014 0.00001 -0.00013 -3.12723 D47 -1.06393 0.00000 -0.00020 0.00002 -0.00018 -1.06411 D48 -0.02940 0.00001 0.00034 0.00001 0.00034 -0.02906 D49 -3.13873 0.00001 0.00012 0.00002 0.00014 -3.13859 D50 2.04297 0.00000 0.00027 0.00002 0.00029 2.04326 D51 -1.06636 -0.00001 0.00005 0.00003 0.00009 -1.06628 D52 -2.13151 0.00000 0.00031 0.00003 0.00034 -2.13117 D53 1.04234 0.00000 0.00010 0.00004 0.00014 1.04248 D54 1.00631 0.00001 0.00047 -0.00003 0.00043 1.00674 D55 3.10285 0.00001 0.00047 -0.00003 0.00044 3.10329 D56 -1.08967 0.00001 0.00046 -0.00002 0.00044 -1.08924 D57 -1.13218 0.00000 0.00037 -0.00002 0.00035 -1.13183 D58 0.96437 -0.00001 0.00037 -0.00002 0.00036 0.96473 D59 3.05503 -0.00001 0.00036 -0.00001 0.00036 3.05538 D60 3.08428 0.00000 0.00045 -0.00002 0.00042 3.08470 D61 -1.10236 0.00000 0.00045 -0.00002 0.00043 -1.10193 D62 0.98830 0.00000 0.00044 -0.00001 0.00043 0.98873 D63 2.36940 0.00002 0.00023 0.00005 0.00028 2.36967 D64 -0.78746 0.00001 0.00000 0.00011 0.00011 -0.78735 D65 -1.76488 -0.00001 0.00018 0.00002 0.00020 -1.76469 D66 1.36144 -0.00002 -0.00005 0.00008 0.00003 1.36147 D67 0.30947 0.00000 0.00012 0.00002 0.00014 0.30962 D68 -2.84738 -0.00001 -0.00010 0.00008 -0.00003 -2.84741 D69 -0.01467 0.00000 0.00001 -0.00001 0.00000 -0.01467 D70 3.13776 0.00000 -0.00008 0.00001 -0.00007 3.13769 D71 3.10446 0.00000 -0.00010 -0.00003 -0.00014 3.10432 D72 -0.02630 0.00000 -0.00019 -0.00001 -0.00021 -0.02651 D73 2.83190 0.00000 0.00017 -0.00017 0.00000 2.83190 D74 -0.30739 0.00000 0.00003 -0.00018 -0.00015 -0.30754 D75 -0.32102 0.00000 0.00026 -0.00019 0.00007 -0.32095 D76 2.82288 0.00000 0.00012 -0.00020 -0.00007 2.82280 D77 3.13237 0.00000 0.00008 0.00000 0.00008 3.13245 D78 -0.02765 0.00000 -0.00012 -0.00003 -0.00015 -0.02780 D79 -0.01151 0.00001 0.00022 0.00001 0.00023 -0.01128 D80 3.11166 0.00000 0.00002 -0.00002 0.00000 3.11165 D81 -3.13625 0.00000 0.00015 0.00001 0.00016 -3.13609 D82 -0.00071 -0.00001 -0.00022 0.00000 -0.00022 -0.00093 D83 0.00760 0.00000 0.00002 0.00000 0.00002 0.00762 D84 -3.14005 -0.00001 -0.00035 -0.00001 -0.00036 -3.14041 D85 0.00754 -0.00001 -0.00026 0.00000 -0.00027 0.00728 D86 3.13935 0.00000 -0.00016 -0.00003 -0.00019 3.13916 D87 -3.11587 0.00000 -0.00007 0.00002 -0.00005 -3.11591 D88 0.01594 0.00000 0.00003 0.00000 0.00003 0.01597 D89 3.13765 0.00001 0.00045 -0.00003 0.00042 3.13808 D90 0.00042 0.00000 0.00007 0.00000 0.00007 0.00048 D91 0.00583 0.00001 0.00035 0.00000 0.00035 0.00617 D92 -3.13141 0.00000 -0.00003 0.00002 -0.00001 -3.13142 D93 -3.14150 0.00000 -0.00021 0.00003 -0.00018 3.14150 D94 0.00304 0.00000 -0.00004 0.00003 -0.00001 0.00303 D95 -0.00426 0.00000 0.00017 0.00001 0.00017 -0.00409 D96 3.14027 0.00001 0.00034 0.00001 0.00035 3.14062 D97 0.00019 -0.00001 -0.00021 0.00000 -0.00021 -0.00002 D98 -3.13532 0.00000 0.00016 0.00000 0.00016 -3.13516 D99 3.13883 -0.00001 -0.00038 -0.00001 -0.00039 3.13845 D100 0.00332 0.00000 -0.00001 0.00000 -0.00001 0.00331 D101 -3.10937 0.00000 -0.00019 0.00001 -0.00018 -3.10955 D102 0.02709 0.00000 -0.00005 -0.00001 -0.00006 0.02703 D103 0.00169 0.00000 0.00002 0.00000 0.00001 0.00171 D104 3.13816 0.00000 0.00015 -0.00002 0.00013 3.13829 D105 -0.02234 0.00000 0.00005 -0.00002 0.00003 -0.02231 D106 3.10842 0.00000 0.00014 -0.00001 0.00013 3.10855 D107 -3.13264 0.00000 -0.00016 -0.00001 -0.00017 -3.13280 D108 -0.00187 0.00000 -0.00006 0.00000 -0.00007 -0.00194 D109 3.13922 0.00000 0.00002 0.00000 0.00002 3.13925 D110 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D111 0.00280 0.00000 -0.00011 0.00002 -0.00010 0.00270 D112 -3.13680 0.00000 -0.00013 0.00002 -0.00011 -3.13691 D113 -3.14047 0.00000 0.00001 0.00000 0.00001 -3.14046 D114 0.00048 0.00000 0.00005 -0.00001 0.00004 0.00052 D115 -0.00088 0.00000 0.00003 0.00000 0.00002 -0.00086 D116 3.14007 0.00000 0.00007 -0.00002 0.00005 3.14013 D117 0.00074 0.00000 -0.00007 0.00000 -0.00007 0.00066 D118 3.14115 0.00000 0.00002 -0.00001 0.00001 3.14116 D119 -3.14021 0.00000 -0.00011 0.00001 -0.00011 -3.14032 D120 0.00020 0.00000 -0.00002 0.00000 -0.00002 0.00018 D121 3.13161 0.00001 0.00019 0.00001 0.00020 3.13181 D122 0.00066 0.00000 0.00009 0.00001 0.00010 0.00076 D123 -0.00882 0.00000 0.00010 0.00001 0.00011 -0.00871 D124 -3.13978 0.00000 0.00000 0.00001 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.001839 0.000006 NO RMS Displacement 0.000445 0.000004 NO Predicted change in Energy=-1.603778D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992949 7.927074 6.676533 2 9 0 -2.008199 10.812032 2.835867 3 9 0 2.410565 9.471183 -0.001306 4 8 0 1.072938 8.393528 4.469746 5 7 0 1.117583 11.168570 5.085097 6 7 0 2.150452 10.905298 5.917375 7 7 0 2.702166 12.547772 4.464299 8 7 0 -0.511219 7.358259 6.485998 9 7 0 3.789686 4.282965 11.979343 10 6 0 3.071562 11.756887 5.506475 11 6 0 1.466755 12.143099 4.227516 12 6 0 -0.105001 10.395870 5.144851 13 6 0 -0.064674 9.168922 4.192745 14 6 0 -1.365156 8.318965 4.371622 15 6 0 -1.373230 7.103706 3.433069 16 6 0 -1.499176 7.858907 5.799844 17 6 0 -2.209263 7.235461 8.040087 18 6 0 -0.890845 7.007262 7.765097 19 6 0 2.997976 4.745306 11.268965 20 6 0 0.109849 6.429519 8.681360 21 6 0 -0.108280 6.399187 10.064152 22 6 0 0.832935 5.844561 10.916437 23 6 0 2.017699 5.317127 10.389935 24 6 0 2.251503 5.349801 9.010882 25 6 0 1.300856 5.903252 8.167495 26 6 0 0.061689 9.652643 2.750738 27 6 0 1.187152 9.326257 1.996214 28 6 0 1.312046 9.800865 0.700734 29 6 0 0.351342 10.601398 0.105484 30 6 0 -0.777129 10.933213 0.846866 31 6 0 -0.900391 10.457926 2.141156 32 1 0 4.041900 11.813838 5.979092 33 1 0 0.798985 12.522190 3.467374 34 1 0 0.906330 7.948073 5.319929 35 1 0 -2.219987 8.956280 4.135292 36 1 0 -2.757755 7.021680 8.945274 37 1 0 -1.011491 6.826414 10.485622 38 1 0 0.658402 5.826554 11.986008 39 1 0 3.170354 4.941399 8.605986 40 1 0 1.475754 5.924928 7.098354 41 1 0 1.960809 8.706551 2.429054 42 1 0 0.483659 10.955271 -0.909652 43 1 0 -1.560740 11.556416 0.432967 44 1 0 -0.945913 11.045296 4.899771 45 1 0 -0.211135 10.061027 6.177047 46 1 0 -0.493631 6.482399 3.614150 47 1 0 -2.269467 6.501788 3.599530 48 1 0 -1.364676 7.426089 2.389484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903410 0.000000 3 F 8.727873 5.419678 0.000000 4 O 4.649616 4.244070 4.789665 0.000000 5 N 5.471420 3.867385 5.515834 2.842800 0.000000 6 N 5.991720 5.176753 6.095501 3.092839 1.352338 7 N 7.660233 5.277512 5.430660 4.462304 2.190546 8 N 2.553202 5.243373 7.422020 2.765250 4.374242 9 N 9.348983 12.643075 13.128424 8.981731 10.103580 10 C 7.267379 5.816259 5.999751 4.047405 2.083677 11 C 6.607686 3.972874 5.090467 3.777969 1.344274 12 C 4.096492 3.021053 5.802245 2.419232 1.447531 13 C 4.035615 2.884133 4.879368 1.404324 2.488497 14 C 2.848843 2.997905 5.891195 2.441206 3.846204 15 C 3.717726 3.809399 5.631783 2.953316 5.045440 16 C 1.733375 4.214880 7.179056 2.944613 4.279271 17 C 1.718072 6.317926 9.539668 4.986110 5.938789 18 C 2.539660 6.326299 8.791315 4.078911 5.341598 19 C 8.191780 11.531873 12.235112 7.952652 9.112323 20 C 3.986146 7.606730 9.483338 4.745794 6.033841 21 C 4.704436 8.679343 10.821053 6.055580 7.002909 22 C 6.078737 9.901688 11.611994 6.936473 7.901305 23 C 6.760753 10.171813 11.197697 6.738357 7.949271 24 C 6.292520 9.279647 9.911137 5.592425 7.110249 25 C 4.975499 7.966946 8.982811 4.463941 6.103961 26 C 5.265004 2.373998 3.622691 2.358598 2.976941 27 C 6.429335 3.622542 2.346877 2.646014 3.597243 28 C 7.599622 4.074958 1.344728 4.030288 4.596855 29 C 7.843148 3.614802 2.351423 4.943903 5.070045 30 C 6.923276 2.342295 3.608091 4.795624 4.648433 31 C 5.599433 1.354716 4.065248 3.684847 3.639234 32 H 8.067370 6.891094 6.626798 4.774032 3.125257 33 H 6.767020 3.347197 4.892605 4.257423 2.133265 34 H 4.128583 4.781977 5.735689 0.974166 3.235951 35 H 2.848621 2.275341 6.230456 3.357366 4.115305 36 H 2.454025 7.228655 10.618516 6.048679 6.864102 37 H 4.432470 8.683163 11.343762 6.556787 7.249341 38 H 6.777542 10.755968 12.651051 7.953326 8.739025 39 H 7.115009 9.725020 9.756111 5.781421 7.442324 40 H 4.914859 7.361420 7.990930 3.628474 5.628256 41 H 6.571787 4.511272 2.587198 2.247381 3.718486 42 H 8.877330 4.500977 2.596263 5.987295 6.031946 43 H 7.362435 2.555045 4.506446 5.765041 5.382021 44 H 4.131652 2.332930 6.145269 3.360440 2.075466 45 H 3.541431 3.867420 6.737453 2.710032 2.045604 46 H 4.208547 4.652458 5.517128 2.615071 5.169130 47 H 3.467393 4.385163 6.609540 3.937972 5.954651 48 H 4.613139 3.475340 4.914339 3.347445 5.237757 6 7 8 9 10 6 N 0.000000 7 N 2.261314 0.000000 8 N 4.470940 6.429942 0.000000 9 N 9.126326 11.223440 7.624438 0.000000 10 C 1.320033 1.359441 5.757058 9.913286 0.000000 11 C 2.203456 1.321389 5.648700 11.281336 2.088133 12 C 2.437904 3.601947 3.345261 9.962253 3.474721 13 C 3.300929 4.375588 2.955827 9.967937 4.273105 14 C 4.630115 5.868092 2.474419 10.036887 5.726400 15 C 5.748062 6.878237 3.182489 10.375504 6.760716 16 C 4.755428 6.435869 1.302887 8.885135 6.014313 17 C 6.081177 8.070257 2.305130 7.760307 7.399297 18 C 5.278091 7.382563 1.379641 6.862145 6.584905 19 C 8.203859 10.357097 6.482186 1.159828 9.076011 20 C 5.642363 7.869989 2.463310 5.387540 6.872590 21 C 6.527071 8.778499 3.726307 4.831200 7.719376 22 C 7.234468 9.489844 4.871018 3.508664 8.320742 23 C 7.158845 9.373574 5.079603 2.595313 8.150419 24 C 6.359524 8.525568 4.247538 3.509402 7.348750 25 C 5.550253 7.734789 2.868465 4.832163 6.669443 26 C 3.994955 4.276702 4.420926 11.309224 4.591433 27 C 4.335530 4.331844 5.188029 11.483503 4.667001 28 C 5.397782 4.862341 6.539106 12.798162 5.478783 29 C 6.091571 5.321092 7.209225 13.882843 6.156740 30 C 5.855047 5.272393 6.682127 13.748224 6.099411 31 C 4.875204 4.768948 5.351359 12.526647 5.365545 32 H 2.099245 2.151312 6.390620 9.632272 1.080818 33 H 3.231611 2.148631 6.123309 12.218132 3.147733 34 H 3.263428 5.011423 1.927963 8.129856 4.385213 35 H 5.106391 6.102021 3.316532 10.930928 6.141989 36 H 6.952780 8.968142 3.347872 7.718493 8.260052 37 H 6.892319 9.098435 4.065725 5.634859 8.110043 38 H 8.052836 10.292126 5.827885 3.491082 9.109147 39 H 6.620945 8.673504 4.887692 3.492370 7.487831 40 H 5.162752 7.232177 2.525367 5.645740 6.252394 41 H 4.127813 4.409854 4.938381 10.682739 4.473124 42 H 7.027731 6.028034 8.283956 14.885419 6.964662 43 H 6.653994 5.950361 7.440779 14.657726 6.873055 44 H 3.262299 3.969327 4.037242 10.875448 4.124871 45 H 2.521371 4.195799 2.736870 9.113682 3.755224 46 H 5.644294 6.908301 3.002491 9.651983 6.641666 47 H 6.655749 7.875207 3.486643 10.576284 7.731694 48 H 6.075116 6.861173 4.185023 11.331905 6.939139 11 12 13 14 15 11 C 0.000000 12 C 2.522841 0.000000 13 C 3.345476 1.553556 0.000000 14 C 4.760723 2.549394 1.563866 0.000000 15 C 5.838847 3.921345 2.560184 1.535513 0.000000 16 C 5.442726 2.967983 2.521250 1.506464 2.487532 17 C 7.220368 4.774777 4.810361 3.917158 4.684114 18 C 6.667051 4.354986 4.256410 3.668951 4.359870 19 C 10.327341 8.891688 8.889381 8.909618 9.277433 20 C 7.370408 5.318364 5.261411 4.931479 5.495326 21 C 8.339039 6.338218 6.492053 6.137603 6.787320 22 C 9.209505 7.409815 7.554145 7.334090 7.902747 23 C 9.212646 7.603315 7.588001 7.528268 7.942811 24 C 8.345377 6.779538 6.569993 6.589301 6.879453 25 C 7.381507 5.594321 5.322397 5.229907 5.568358 26 C 3.218300 2.512359 1.526217 2.538080 3.003606 27 C 3.604370 3.567583 2.533095 3.629253 3.682369 28 C 4.236530 4.702365 3.806422 4.779002 4.685193 29 C 4.540059 5.064159 4.350949 5.133790 5.126482 30 C 4.234104 4.383283 3.849055 4.427638 4.659282 31 C 3.577161 3.107841 2.563000 3.125082 3.625383 32 H 3.131742 4.461320 5.201016 6.635838 7.615196 33 H 1.080483 2.855233 3.537864 4.813344 5.837779 34 H 4.371005 2.654271 1.924542 2.489275 3.077270 35 H 4.874052 2.750418 2.166540 1.092136 2.154564 36 H 8.144486 5.732842 5.869401 4.953844 5.684016 37 H 8.577455 6.487417 6.781158 6.303473 7.067266 38 H 10.037250 8.262135 8.510536 8.263520 8.883210 39 H 8.598705 7.242835 6.914770 7.064604 7.216564 40 H 6.848900 5.128770 4.619413 4.608388 4.789629 41 H 3.910041 3.807483 2.725247 3.871154 3.833142 42 H 5.363572 6.108720 5.433799 6.185474 6.094409 43 H 4.889634 5.066349 4.698326 5.102190 5.372373 44 H 2.734605 1.090391 2.190263 2.808485 4.227286 45 H 3.309231 1.090328 2.180541 2.761540 4.198289 46 H 6.021865 4.220112 2.781400 2.169400 1.092020 47 H 6.795448 4.715592 3.510929 2.171644 1.092362 48 H 5.800477 4.242455 2.824751 2.173959 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431377 0.000000 18 C 2.226563 1.365987 0.000000 19 C 7.734996 6.613763 5.702321 0.000000 20 C 3.596560 2.537529 1.474690 4.227712 0.000000 21 C 4.716958 3.034852 2.503561 3.719640 1.400219 22 C 5.972927 4.411685 3.775478 2.453576 2.420868 23 C 6.316485 5.202788 4.266844 1.435484 2.792228 24 C 5.538409 4.939291 3.764772 2.453889 2.420963 25 C 4.155783 3.756588 2.486828 3.720238 1.399826 26 C 3.866631 6.243172 5.748840 10.259821 6.750046 27 C 4.882323 7.241233 6.555594 10.499910 7.364975 28 C 6.138004 8.535046 7.909625 11.835901 8.746522 29 C 6.585697 8.991337 8.551638 12.881063 9.539839 30 C 5.874071 8.213818 7.955372 12.694950 9.080159 31 C 4.527631 6.847978 6.598172 11.451995 7.747445 32 H 6.810075 8.017872 7.115121 8.890257 7.194037 33 H 5.698085 7.609781 7.193079 11.233001 8.048677 34 H 2.454532 4.196903 3.177076 7.072746 3.773541 35 H 2.120031 4.267172 4.329062 9.790237 5.699069 36 H 3.489799 1.079773 2.208706 6.611343 2.939976 37 H 4.822903 2.753656 2.729197 4.584808 2.161085 38 H 6.859608 5.077285 4.648691 2.675230 3.403701 39 H 6.179870 5.875648 4.633381 2.675747 3.403950 40 H 3.778440 4.022898 2.686407 4.593764 2.150865 41 H 4.904306 7.144039 6.284335 9.742238 6.906682 42 H 7.650911 10.059157 9.629502 13.899790 10.611771 43 H 6.517571 8.772656 8.654691 13.586462 9.854538 44 H 3.356979 5.096320 4.951651 9.788298 6.059740 45 H 2.578888 3.930300 3.508474 8.030125 4.422947 46 H 2.771850 4.806185 4.202811 8.590984 5.103293 47 H 2.697499 4.501161 4.416792 9.468443 5.611716 48 H 3.440345 5.716553 5.412684 10.250098 6.538737 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407650 1.399663 0.000000 24 C 2.789116 2.426574 1.399113 0.000000 25 C 2.414317 2.789100 2.407623 1.386125 0.000000 26 C 8.006240 9.042950 8.998889 7.905640 6.703336 27 C 8.679718 9.582174 9.339030 8.133303 7.057946 28 C 10.062919 10.965513 10.699648 9.473812 8.422828 29 C 10.818729 11.821004 11.682046 10.511708 9.379241 30 C 10.293839 11.396620 11.420230 10.343997 9.121959 31 C 8.937262 10.064448 10.148173 9.122528 7.868119 32 H 7.951738 8.384932 8.109265 7.360777 6.872950 33 H 9.046092 10.004021 10.065787 9.180603 8.133471 34 H 5.092753 5.979219 5.819105 4.709952 3.527829 35 H 6.793336 8.061456 8.385820 7.534740 6.162465 36 H 2.942636 4.261943 5.272335 5.281303 4.281139 37 H 1.084412 2.133436 3.385720 3.873290 3.401895 38 H 2.146914 1.083868 2.157465 3.408319 3.872942 39 H 3.873091 3.408432 2.156909 1.083983 2.147663 40 H 3.395592 3.872652 3.390816 2.142504 1.083569 41 H 8.240132 9.027666 8.652575 7.394101 6.420570 42 H 11.896750 12.887891 12.720952 11.530983 10.420427 43 H 11.021178 12.176128 12.283125 11.253261 9.998495 44 H 6.997056 8.149370 8.469760 7.717732 6.493582 45 H 5.341276 6.428879 6.724635 6.024190 4.851298 46 H 6.462039 7.449162 7.319556 6.159810 4.928341 47 H 6.817081 7.974583 8.117439 7.144857 5.828529 48 H 7.844335 8.946488 8.938422 7.825001 6.542897 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405801 1.385323 0.000000 29 C 2.825138 2.428872 1.384965 0.000000 30 C 2.442991 2.785984 2.380803 1.390393 0.000000 31 C 1.394872 2.378974 2.720556 2.394030 1.384298 32 H 5.561934 5.495540 6.274172 7.041982 7.094948 33 H 3.048192 3.539629 3.914479 3.897708 3.446165 34 H 3.196829 3.609063 4.993436 5.876953 5.635015 35 H 2.758253 4.039942 4.998477 5.055442 4.099250 36 H 7.296815 8.316417 9.605185 10.031089 9.209081 37 H 8.304680 9.118843 10.487622 11.129020 10.479807 38 H 10.014252 10.598278 11.982480 12.807821 12.337715 39 H 8.132868 8.176134 9.463653 10.594383 10.568273 40 H 5.898915 6.138743 7.481927 8.487279 8.321028 41 H 2.145980 1.081634 2.146045 3.402912 3.867512 42 H 3.908114 3.404798 2.147609 1.083160 2.162274 43 H 3.410086 3.868883 3.377360 2.162258 1.083393 44 H 2.751924 3.991955 4.927363 4.986492 4.057966 45 H 3.461330 4.469280 5.690147 6.121459 5.430644 46 H 3.332313 3.678353 4.770816 5.476392 5.248617 47 H 4.010315 4.743044 5.666936 5.990309 5.426026 48 H 2.668813 3.205795 3.956801 4.271295 3.876184 31 32 33 34 35 31 C 0.000000 32 H 6.402694 0.000000 33 H 2.984614 4.162570 0.000000 34 H 4.434884 5.020999 4.936197 0.000000 35 H 2.823624 7.125761 4.719749 3.491949 0.000000 36 H 7.845610 8.831665 8.538935 5.237065 5.212274 37 H 9.101117 8.409517 9.218216 5.623215 6.806136 38 H 10.990930 9.131192 10.835979 6.999924 8.928273 39 H 9.423219 7.408818 9.460292 4.996405 8.072308 40 H 7.125162 6.520514 7.560813 2.753208 5.623819 41 H 3.366997 5.156447 4.121535 3.169285 4.522463 42 H 3.386795 7.800835 4.659724 6.930337 6.062766 43 H 2.135568 7.887670 3.963414 6.556597 4.571927 44 H 2.820821 5.160802 2.697712 3.633199 2.563529 45 H 4.113517 4.604328 3.797367 2.539283 3.069971 46 H 4.259106 7.388385 6.178308 2.649108 3.061370 47 H 4.433086 8.585659 6.758558 3.890655 2.512772 48 H 3.077216 7.833817 5.640348 3.743987 2.474042 36 37 38 39 40 36 H 0.000000 37 H 2.336715 0.000000 38 H 4.726999 2.457524 0.000000 39 H 6.291674 4.957231 4.303249 0.000000 40 H 4.747271 4.297982 4.956502 2.472236 0.000000 41 H 8.219778 8.790777 10.066083 7.334429 5.456653 42 H 11.095020 12.212093 13.879205 11.572915 9.508773 43 H 9.718849 11.123419 13.085437 11.529958 9.239119 44 H 5.986514 7.000357 8.945606 8.242406 6.075888 45 H 4.835905 5.446752 7.240917 6.598848 4.560889 46 H 5.817041 6.899540 8.476162 6.381057 4.040907 47 H 5.393115 7.007578 8.908500 7.555863 5.157637 48 H 6.714357 8.125995 9.937033 8.086104 5.700437 41 42 43 44 45 41 H 0.000000 42 H 4.287852 0.000000 43 H 4.950495 2.518644 0.000000 44 H 4.474730 5.983408 4.537795 0.000000 45 H 4.538656 7.176609 6.087042 1.772039 0.000000 46 H 3.517894 6.436340 6.083115 4.762081 4.410763 47 H 4.911846 6.909844 6.006553 4.907738 4.852681 48 H 3.563706 5.172598 4.574494 4.424428 4.755963 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774564 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319471 0.0729785 0.0655444 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4951996479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4527440191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000439 -0.000145 0.000168 Rot= 1.000000 0.000005 -0.000007 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3649 3470. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3657 3553. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002154 -0.000000580 0.000000087 2 9 0.000001678 0.000001047 0.000000046 3 9 0.000002690 -0.000002076 -0.000002609 4 8 0.000003802 0.000002519 -0.000000989 5 7 0.000006736 0.000008035 0.000002012 6 7 -0.000002858 -0.000005280 -0.000004409 7 7 0.000007577 0.000003903 -0.000000120 8 7 0.000003934 -0.000006235 0.000002357 9 7 0.000004220 -0.000003393 0.000000367 10 6 0.000001636 0.000000287 0.000000391 11 6 -0.000003554 -0.000009823 -0.000001021 12 6 -0.000001588 0.000000542 0.000003014 13 6 -0.000003289 -0.000000963 -0.000003192 14 6 0.000000558 0.000001747 -0.000001579 15 6 -0.000001049 -0.000001209 -0.000000073 16 6 -0.000002358 0.000006905 0.000003581 17 6 0.000002191 0.000001873 -0.000000260 18 6 0.000000227 0.000001345 -0.000000878 19 6 -0.000009112 -0.000002026 -0.000005805 20 6 -0.000000191 -0.000001167 -0.000000651 21 6 -0.000000987 0.000001480 -0.000000325 22 6 0.000004970 -0.000001908 0.000001694 23 6 0.000000749 -0.000000195 -0.000001327 24 6 0.000003871 -0.000004756 0.000001501 25 6 -0.000003726 0.000000013 -0.000001728 26 6 -0.000001192 0.000001687 -0.000000455 27 6 -0.000001640 0.000000760 0.000001071 28 6 -0.000004816 0.000001909 0.000001751 29 6 0.000000426 0.000000461 0.000001097 30 6 -0.000002566 0.000001928 0.000001938 31 6 -0.000000247 0.000001563 -0.000000438 32 1 0.000003029 -0.000002833 -0.000000438 33 1 0.000001621 -0.000000537 0.000001575 34 1 -0.000002406 -0.000003765 0.000003720 35 1 0.000000659 0.000003355 0.000001438 36 1 0.000000081 0.000002764 0.000000949 37 1 0.000000920 -0.000000845 -0.000000792 38 1 0.000000026 -0.000001606 -0.000001226 39 1 -0.000001624 -0.000001234 -0.000001780 40 1 -0.000000394 -0.000000908 -0.000000623 41 1 -0.000001209 -0.000000724 -0.000001920 42 1 -0.000001569 0.000001171 -0.000000650 43 1 0.000000764 0.000001419 0.000000387 44 1 0.000002363 0.000000791 0.000002797 45 1 0.000001266 -0.000000447 -0.000000991 46 1 -0.000002723 0.000000567 0.000000233 47 1 -0.000002240 0.000002320 0.000000958 48 1 -0.000002503 0.000002122 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009823 RMS 0.000002689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006048 RMS 0.000001433 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 DE= -1.58D-07 DEPred=-1.60D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 3.16D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00208 0.00276 0.00383 0.00464 0.00638 Eigenvalues --- 0.00822 0.00883 0.00961 0.01524 0.01617 Eigenvalues --- 0.01678 0.01762 0.01781 0.01950 0.01984 Eigenvalues --- 0.02025 0.02092 0.02129 0.02148 0.02180 Eigenvalues --- 0.02214 0.02231 0.02288 0.02313 0.02379 Eigenvalues --- 0.02433 0.02465 0.02565 0.02685 0.02795 Eigenvalues --- 0.03133 0.03587 0.03847 0.04302 0.04841 Eigenvalues --- 0.05038 0.05093 0.05174 0.05364 0.05568 Eigenvalues --- 0.05630 0.05854 0.06194 0.06711 0.07187 Eigenvalues --- 0.07910 0.08103 0.08254 0.08933 0.11313 Eigenvalues --- 0.12087 0.13232 0.13908 0.14021 0.14326 Eigenvalues --- 0.14958 0.15047 0.15269 0.15416 0.15615 Eigenvalues --- 0.15784 0.15912 0.15977 0.16380 0.16764 Eigenvalues --- 0.16822 0.18334 0.19441 0.19804 0.20276 Eigenvalues --- 0.21116 0.21260 0.21542 0.21891 0.22452 Eigenvalues --- 0.22620 0.22846 0.23290 0.23773 0.24003 Eigenvalues --- 0.24912 0.25072 0.26634 0.27352 0.28228 Eigenvalues --- 0.28515 0.29069 0.30579 0.30994 0.31699 Eigenvalues --- 0.31872 0.32760 0.33416 0.34175 0.34341 Eigenvalues --- 0.34528 0.34842 0.34944 0.35166 0.35390 Eigenvalues --- 0.35431 0.35510 0.35596 0.35666 0.35820 Eigenvalues --- 0.35897 0.36278 0.36583 0.36820 0.36898 Eigenvalues --- 0.37646 0.38096 0.39237 0.40594 0.40947 Eigenvalues --- 0.41121 0.41698 0.42785 0.43788 0.44313 Eigenvalues --- 0.44799 0.45180 0.46391 0.47110 0.47953 Eigenvalues --- 0.48312 0.48922 0.49638 0.50212 0.50427 Eigenvalues --- 0.51331 0.52147 0.52962 0.54296 0.58678 Eigenvalues --- 0.61715 0.65685 1.27853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 178 177 176 175 174 RFO step: Lambda=-1.12968028D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.14106 0.00477 0.67424 0.02791 0.15202 Iteration 1 RMS(Cart)= 0.00010840 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 3.27560 0.00000 0.00000 0.00000 -0.00001 3.27560 R2 3.24669 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54117 0.00000 0.00001 0.00000 0.00001 2.54118 R5 2.65379 0.00000 0.00001 0.00000 0.00001 2.65380 R6 1.84091 0.00001 0.00001 0.00000 0.00001 1.84092 R7 2.55555 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54031 -0.00001 -0.00001 0.00000 -0.00001 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00001 2.73544 R10 2.49450 0.00000 0.00000 0.00000 0.00001 2.49451 R11 2.56897 0.00000 0.00001 0.00000 0.00000 2.56897 R12 2.49706 0.00001 0.00001 0.00000 0.00001 2.49708 R13 2.46210 0.00001 0.00001 0.00000 0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00001 0.00000 0.00001 2.93580 R19 2.06054 0.00000 -0.00001 0.00000 0.00000 2.06054 R20 2.06042 0.00000 -0.00001 0.00000 0.00000 2.06042 R21 2.95528 0.00000 -0.00001 -0.00001 -0.00001 2.95527 R22 2.88413 0.00000 0.00001 -0.00001 0.00000 2.88414 R23 2.90170 0.00000 0.00001 0.00000 0.00000 2.90170 R24 2.84680 0.00000 0.00001 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00001 0.00000 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00001 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04732 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 -0.00001 0.00001 0.00000 1.86093 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11268 0.00000 -0.00001 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78570 0.00000 -0.00001 0.00000 -0.00001 1.78569 A8 1.95775 0.00000 -0.00001 0.00000 -0.00001 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15139 0.00000 0.00001 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93120 0.00000 0.00001 0.00001 0.00002 1.93122 A19 1.91789 0.00000 -0.00001 -0.00001 -0.00002 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91369 0.00000 -0.00002 0.00000 -0.00002 1.91367 A22 1.92943 0.00000 0.00001 0.00000 0.00001 1.92944 A23 1.86951 0.00000 0.00001 0.00000 0.00001 1.86952 A24 1.91511 0.00000 -0.00002 0.00000 -0.00002 1.91509 A25 1.90803 0.00000 0.00002 0.00000 0.00001 1.90804 A26 1.92749 0.00000 0.00000 0.00001 0.00001 1.92750 A27 1.94400 0.00000 0.00002 0.00001 0.00003 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88492 0.00000 -0.00002 -0.00001 -0.00002 1.88490 A30 1.91487 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90229 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92271 0.00000 0.00001 0.00000 0.00001 1.92272 A34 1.92546 0.00000 -0.00001 0.00000 -0.00001 1.92545 A35 1.92874 0.00000 -0.00001 0.00000 -0.00001 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89657 0.00000 0.00001 0.00000 0.00001 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00001 0.00000 0.00001 1.98474 A40 2.14618 0.00000 0.00000 -0.00001 -0.00001 2.14617 A41 2.15218 0.00000 -0.00001 0.00001 0.00000 2.15218 A42 1.92595 0.00000 0.00001 0.00000 0.00001 1.92596 A43 2.10985 0.00000 -0.00002 0.00000 -0.00002 2.10983 A44 2.24717 0.00000 0.00001 0.00000 0.00001 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00001 2.08175 A47 2.20846 0.00000 0.00000 0.00000 -0.00001 2.20845 A48 2.11340 0.00000 -0.00001 0.00000 -0.00001 2.11339 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09583 0.00000 0.00001 0.00000 0.00001 2.09584 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09835 0.00000 0.00001 0.00000 0.00001 2.09836 A60 2.08799 0.00000 0.00000 0.00000 -0.00001 2.08798 A61 2.09558 0.00000 0.00001 0.00000 0.00001 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09167 0.00000 -0.00001 0.00000 -0.00001 2.09166 A66 2.09918 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00001 0.00000 0.00001 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00001 0.00000 0.00001 2.08878 A71 2.10136 0.00000 -0.00001 0.00000 -0.00001 2.10135 A72 2.06902 0.00000 -0.00001 0.00000 -0.00001 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06209 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10239 0.00000 0.00001 0.00000 0.00001 2.10240 A77 2.11871 0.00000 -0.00001 0.00000 -0.00001 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11836 0.00000 -0.00001 0.00000 -0.00001 2.11835 A80 2.08323 0.00000 0.00001 0.00000 0.00001 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14139 0.00000 0.00001 0.00000 0.00002 3.14140 A85 3.14204 0.00000 -0.00003 -0.00001 -0.00005 3.14200 D1 0.00018 0.00000 0.00004 0.00000 0.00004 0.00022 D2 3.12768 0.00000 -0.00001 0.00001 0.00000 3.12768 D3 0.00811 0.00000 -0.00003 0.00000 -0.00003 0.00809 D4 -3.11294 0.00000 -0.00004 0.00000 -0.00005 -3.11299 D5 1.26190 0.00000 0.00011 0.00001 0.00012 1.26202 D6 -0.85175 0.00000 0.00014 0.00001 0.00015 -0.85160 D7 -2.95263 0.00000 0.00012 0.00001 0.00013 -2.95251 D8 0.00512 0.00000 0.00003 0.00000 0.00003 0.00515 D9 3.08652 0.00000 -0.00002 0.00002 0.00000 3.08652 D10 -0.00616 0.00000 -0.00004 0.00000 -0.00004 -0.00620 D11 -3.14044 0.00000 0.00001 -0.00001 0.00000 -3.14044 D12 -3.08115 0.00000 0.00002 -0.00002 0.00000 -3.08116 D13 0.06776 0.00000 0.00007 -0.00004 0.00003 0.06779 D14 -1.58404 0.00000 -0.00005 0.00002 -0.00002 -1.58406 D15 2.55750 0.00000 -0.00007 0.00002 -0.00005 2.55745 D16 0.51369 0.00000 -0.00006 0.00002 -0.00005 0.51364 D17 1.48430 0.00000 -0.00011 0.00005 -0.00006 1.48425 D18 -0.65734 0.00000 -0.00013 0.00004 -0.00009 -0.65742 D19 -2.70115 0.00000 -0.00012 0.00004 -0.00008 -2.70123 D20 -0.00261 0.00000 -0.00002 -0.00001 -0.00002 -0.00263 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00091 0.00000 -0.00001 0.00001 0.00000 -0.00091 D23 -3.13540 0.00000 -0.00002 0.00000 -0.00002 -3.13542 D24 0.00420 0.00000 0.00003 0.00000 0.00002 0.00422 D25 3.13813 0.00000 -0.00003 0.00001 -0.00001 3.13812 D26 -0.00844 0.00000 -0.00004 -0.00001 -0.00004 -0.00848 D27 -3.13589 0.00000 0.00001 -0.00001 0.00000 -3.13589 D28 0.01510 0.00000 0.00002 0.00001 0.00002 0.01513 D29 -3.13640 0.00000 0.00004 0.00000 0.00004 -3.13637 D30 0.95114 0.00000 0.00000 0.00004 0.00004 0.95119 D31 3.07341 0.00000 -0.00001 0.00004 0.00003 3.07344 D32 -1.09350 0.00000 -0.00001 0.00004 0.00004 -1.09346 D33 3.07549 0.00000 0.00002 0.00004 0.00006 3.07555 D34 -1.08542 0.00000 0.00000 0.00004 0.00005 -1.08538 D35 1.03085 0.00000 0.00001 0.00005 0.00005 1.03091 D36 -1.11251 0.00000 0.00001 0.00005 0.00006 -1.11245 D37 1.00977 0.00000 0.00000 0.00005 0.00004 1.00981 D38 3.12604 0.00000 0.00000 0.00005 0.00005 3.12609 D39 -1.04166 0.00000 -0.00004 0.00000 -0.00004 -1.04170 D40 1.09011 0.00000 -0.00003 0.00000 -0.00003 1.09008 D41 -3.12996 0.00000 -0.00005 0.00000 -0.00005 -3.13000 D42 3.12872 0.00000 -0.00001 0.00000 -0.00001 3.12871 D43 -1.02270 0.00000 0.00000 0.00000 0.00001 -1.02269 D44 1.04042 0.00000 -0.00001 0.00000 -0.00001 1.04041 D45 1.02419 0.00000 -0.00002 0.00000 -0.00002 1.02418 D46 -3.12723 0.00000 -0.00001 0.00001 0.00000 -3.12723 D47 -1.06411 0.00000 -0.00002 0.00000 -0.00002 -1.06413 D48 -0.02906 0.00000 0.00000 -0.00002 -0.00002 -0.02907 D49 -3.13859 0.00000 -0.00001 -0.00001 -0.00002 -3.13861 D50 2.04326 0.00000 -0.00001 -0.00002 -0.00003 2.04323 D51 -1.06628 0.00000 -0.00002 -0.00002 -0.00003 -1.06631 D52 -2.13117 0.00000 -0.00002 -0.00002 -0.00004 -2.13121 D53 1.04248 0.00000 -0.00002 -0.00002 -0.00004 1.04244 D54 1.00674 0.00000 0.00004 0.00000 0.00003 1.00677 D55 3.10329 0.00000 0.00004 -0.00001 0.00003 3.10332 D56 -1.08924 0.00000 0.00003 -0.00001 0.00002 -1.08922 D57 -1.13183 0.00000 0.00003 -0.00001 0.00002 -1.13181 D58 0.96473 0.00000 0.00003 -0.00001 0.00002 0.96474 D59 3.05538 0.00000 0.00001 -0.00001 0.00001 3.05539 D60 3.08470 0.00000 0.00003 0.00000 0.00003 3.08473 D61 -1.10193 0.00000 0.00003 -0.00001 0.00002 -1.10191 D62 0.98873 0.00000 0.00002 -0.00001 0.00001 0.98874 D63 2.36967 0.00000 -0.00006 -0.00001 -0.00007 2.36960 D64 -0.78735 0.00000 -0.00011 -0.00001 -0.00012 -0.78747 D65 -1.76469 0.00000 -0.00004 -0.00001 -0.00004 -1.76473 D66 1.36147 0.00000 -0.00008 -0.00001 -0.00009 1.36138 D67 0.30962 0.00000 -0.00004 -0.00001 -0.00004 0.30957 D68 -2.84741 0.00000 -0.00008 0.00000 -0.00009 -2.84750 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13769 0.00000 -0.00001 0.00000 -0.00001 3.13768 D71 3.10432 0.00000 0.00003 0.00000 0.00003 3.10436 D72 -0.02651 0.00000 0.00001 0.00001 0.00002 -0.02649 D73 2.83190 0.00000 0.00014 0.00001 0.00015 2.83205 D74 -0.30754 0.00000 0.00015 0.00001 0.00016 -0.30738 D75 -0.32095 0.00000 0.00016 0.00000 0.00016 -0.32078 D76 2.82280 0.00000 0.00017 0.00000 0.00017 2.82297 D77 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D78 -0.02780 0.00000 0.00003 0.00000 0.00003 -0.02777 D79 -0.01128 0.00000 -0.00001 0.00000 0.00000 -0.01129 D80 3.11165 0.00000 0.00002 0.00000 0.00002 3.11168 D81 -3.13609 0.00000 -0.00001 0.00001 -0.00001 -3.13609 D82 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14041 0.00000 0.00001 0.00000 0.00001 -3.14040 D85 0.00728 0.00000 0.00001 -0.00001 0.00000 0.00728 D86 3.13916 0.00000 0.00003 0.00000 0.00003 3.13918 D87 -3.11591 0.00000 -0.00002 0.00000 -0.00002 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13808 0.00000 0.00001 0.00001 0.00001 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00617 0.00000 -0.00001 0.00000 -0.00001 0.00616 D92 -3.13142 0.00000 -0.00002 0.00000 -0.00002 -3.13144 D93 3.14150 0.00000 -0.00001 0.00000 -0.00001 3.14149 D94 0.00303 0.00000 -0.00003 0.00000 -0.00002 0.00301 D95 -0.00409 0.00000 -0.00001 0.00000 0.00000 -0.00410 D96 3.14062 0.00000 -0.00002 0.00000 -0.00001 3.14061 D97 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 -0.00001 0.00000 -0.00001 -3.13516 D99 3.13845 0.00000 0.00002 -0.00001 0.00001 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02703 0.00000 0.00001 0.00000 0.00001 0.02705 D103 0.00171 0.00000 0.00001 -0.00001 0.00000 0.00171 D104 3.13829 0.00000 0.00002 0.00000 0.00002 3.13831 D105 -0.02231 0.00000 0.00000 0.00000 0.00001 -0.02230 D106 3.10855 0.00000 0.00000 0.00001 0.00001 3.10857 D107 -3.13280 0.00000 0.00000 0.00001 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00036 0.00000 -0.00001 0.00000 -0.00001 -0.00037 D111 0.00270 0.00000 -0.00001 0.00000 -0.00001 0.00268 D112 -3.13691 0.00000 -0.00002 0.00000 -0.00002 -3.13693 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00052 0.00000 0.00001 0.00000 0.00001 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00001 -0.00085 D116 3.14013 0.00000 0.00002 0.00000 0.00002 3.14014 D117 0.00066 0.00000 0.00000 0.00000 0.00001 0.00067 D118 3.14116 0.00000 0.00001 0.00000 0.00001 3.14117 D119 -3.14032 0.00000 -0.00001 0.00000 -0.00001 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13181 0.00000 0.00000 0.00000 -0.00001 3.13180 D122 0.00076 0.00000 0.00000 -0.00001 -0.00001 0.00074 D123 -0.00871 0.00000 -0.00001 0.00000 -0.00001 -0.00872 D124 -3.13976 0.00000 -0.00001 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000541 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-1.917078D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992871 7.927253 6.676617 2 9 0 -2.008224 10.811961 2.835789 3 9 0 2.410642 9.471196 -0.001269 4 8 0 1.072970 8.393584 4.469783 5 7 0 1.117560 11.168657 5.085054 6 7 0 2.150443 10.905441 5.917323 7 7 0 2.702090 12.547891 4.464188 8 7 0 -0.511189 7.358219 6.486003 9 7 0 3.789611 4.282763 11.979351 10 6 0 3.071518 11.757059 5.506393 11 6 0 1.466691 12.143146 4.227421 12 6 0 -0.104997 10.395912 5.144844 13 6 0 -0.064656 9.168952 4.192745 14 6 0 -1.365128 8.318998 4.371654 15 6 0 -1.373254 7.103718 3.433128 16 6 0 -1.499129 7.858969 5.799890 17 6 0 -2.209188 7.235609 8.040154 18 6 0 -0.890799 7.007284 7.765122 19 6 0 2.997901 4.745119 11.268980 20 6 0 0.109870 6.429482 8.681375 21 6 0 -0.108313 6.399048 10.064156 22 6 0 0.832876 5.844373 10.916441 23 6 0 2.017667 5.316997 10.389948 24 6 0 2.251533 5.349775 9.010911 25 6 0 1.300907 5.903273 8.167522 26 6 0 0.061704 9.652646 2.750727 27 6 0 1.187190 9.326284 1.996229 28 6 0 1.312091 9.800862 0.700739 29 6 0 0.351364 10.601334 0.105447 30 6 0 -0.777136 10.933122 0.846799 31 6 0 -0.900396 10.457875 2.141104 32 1 0 4.041858 11.814054 5.979004 33 1 0 0.798897 12.522183 3.467276 34 1 0 0.906309 7.948051 5.319922 35 1 0 -2.219951 8.956329 4.135335 36 1 0 -2.757670 7.021926 8.945370 37 1 0 -1.011557 6.826210 10.485617 38 1 0 0.658284 5.826267 11.986000 39 1 0 3.170410 4.941430 8.606021 40 1 0 1.475858 5.925033 7.098392 41 1 0 1.960862 8.706607 2.429085 42 1 0 0.483672 10.955176 -0.909703 43 1 0 -1.560764 11.556272 0.432858 44 1 0 -0.945941 11.045313 4.899809 45 1 0 -0.211076 10.061052 6.177039 46 1 0 -0.493680 6.482376 3.614211 47 1 0 -2.269514 6.501842 3.599617 48 1 0 -1.364708 7.426083 2.389538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903370 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649585 4.244083 4.789669 0.000000 5 N 5.471326 3.867421 5.515806 2.842812 0.000000 6 N 5.991644 5.176784 6.095449 3.092855 1.352332 7 N 7.660138 5.277518 5.430589 4.462324 2.190547 8 N 2.553209 5.243426 7.422026 2.765263 4.374348 9 N 9.348976 12.643182 13.128468 8.981793 10.103798 10 C 7.267300 5.816280 5.999689 4.047434 2.083674 11 C 6.607572 3.972874 5.090401 3.777959 1.344267 12 C 4.096391 3.021110 5.802243 2.419221 1.447535 13 C 4.035576 2.884140 4.879366 1.404329 2.488508 14 C 2.848836 2.997886 5.891219 2.441212 3.846198 15 C 3.717740 3.809340 5.631865 2.953374 5.045468 16 C 1.733372 4.214883 7.179069 2.944603 4.279262 17 C 1.718070 6.317919 9.539663 4.986082 5.938749 18 C 2.539663 6.326337 8.791315 4.078906 5.341658 19 C 8.191771 11.531980 12.235162 7.952718 9.112545 20 C 3.986147 7.606794 9.483348 4.745815 6.033966 21 C 4.704414 8.679445 10.821092 6.055627 7.003099 22 C 6.078719 9.901804 11.612045 6.936535 7.901527 23 C 6.760751 10.171910 11.197732 6.738412 7.949467 24 C 6.292543 9.279717 9.911146 5.592461 7.110390 25 C 4.975522 7.966992 8.982803 4.463953 6.104056 26 C 5.264981 2.373995 3.622694 2.358612 2.976946 27 C 6.429325 3.622536 2.346878 2.646024 3.597225 28 C 7.599620 4.074954 1.344734 4.030298 4.596839 29 C 7.843143 3.614801 2.351431 4.943917 5.070049 30 C 6.923258 2.342293 3.608099 4.795639 4.648456 31 C 5.599409 1.354713 4.065252 3.684863 3.639257 32 H 8.067298 6.891116 6.626728 4.774062 3.125253 33 H 6.766887 3.347172 4.892550 4.257402 2.133256 34 H 4.128517 4.781987 5.735684 0.974172 3.236062 35 H 2.848599 2.275306 6.230488 3.357360 4.115257 36 H 2.454012 7.228625 10.618509 6.048647 6.864025 37 H 4.432423 8.683284 11.343817 6.556841 7.249557 38 H 6.777508 10.756104 12.651122 7.953401 8.739286 39 H 7.115038 9.725069 9.756099 5.781443 7.442430 40 H 4.914907 7.361432 7.990888 3.628450 5.628277 41 H 6.571787 4.511271 2.587184 2.247395 3.718470 42 H 8.877326 4.500974 2.596279 5.987312 6.031956 43 H 7.362421 2.555053 4.506449 5.765060 5.382062 44 H 4.131497 2.333040 6.145328 3.360445 2.075467 45 H 3.541336 3.867500 6.737420 2.709972 2.045604 46 H 4.208558 4.652429 5.517230 2.615169 5.169208 47 H 3.467415 4.385069 6.609638 3.938029 5.954658 48 H 4.613148 3.475259 4.914439 3.347498 5.237778 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471070 6.430054 0.000000 9 N 9.126605 11.223757 7.624446 0.000000 10 C 1.320036 1.359443 5.757188 9.913624 0.000000 11 C 2.203451 1.321396 5.648781 11.281578 2.088133 12 C 2.437899 3.601951 3.345336 9.962382 3.474721 13 C 3.300944 4.375591 2.955872 9.968021 4.273121 14 C 4.630121 5.868081 2.474426 10.036911 5.726406 15 C 5.748110 6.878266 3.182448 10.375495 6.760770 16 C 4.755434 6.435863 1.302892 8.885143 6.014321 17 C 6.081156 8.070225 2.305129 7.760294 7.399277 18 C 5.278176 7.382639 1.379640 6.862141 6.584996 19 C 8.204144 10.357410 6.482196 1.159830 9.076349 20 C 5.642528 7.870146 2.463315 5.387536 6.872767 21 C 6.527310 8.778740 3.726325 4.831195 7.719638 22 C 7.234747 9.490136 4.871039 3.508659 8.321057 23 C 7.159100 9.373841 5.079615 2.595309 8.150712 24 C 6.359712 8.525759 4.247545 3.509393 7.348966 25 C 5.550387 7.734918 2.868461 4.832157 6.669594 26 C 3.994954 4.276685 4.420960 11.309307 4.591430 27 C 4.335502 4.331801 5.188048 11.483572 4.666971 28 C 5.397748 4.862286 6.539123 12.798227 5.478742 29 C 6.091558 5.321055 7.209251 13.882921 6.156717 30 C 5.855057 5.272380 6.682161 13.748315 6.099412 31 C 4.875219 4.768940 5.351401 12.526742 5.365552 32 H 2.099247 2.151316 6.390755 9.632660 1.080819 33 H 3.231604 2.148637 6.123362 12.218340 3.147733 34 H 3.263574 5.011551 1.927938 8.129930 4.385367 35 H 5.106355 6.101963 3.316544 10.930949 6.141948 36 H 6.952721 8.968070 3.347874 7.718481 8.259993 37 H 6.892581 9.098704 4.065749 5.634854 8.110329 38 H 8.053160 10.292474 5.827908 3.491083 9.109516 39 H 6.621092 8.673658 4.887690 3.492365 7.488008 40 H 5.162795 7.232215 2.525351 5.645730 6.252449 41 H 4.127786 4.409822 4.938398 10.682804 4.473102 42 H 7.027723 6.028003 8.283980 14.885498 6.964643 43 H 6.654021 5.950367 7.440822 14.657829 6.873072 44 H 3.262283 3.969338 4.037286 10.875544 4.124864 45 H 2.521352 4.195803 2.736939 9.113778 3.755213 46 H 5.644397 6.908393 3.002432 9.651967 6.641782 47 H 6.655784 7.875217 3.486590 10.576259 7.731734 48 H 6.075153 6.861190 4.184988 11.331901 6.939181 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345454 1.553561 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838838 3.921350 2.560203 1.535514 0.000000 16 C 5.442694 2.967956 2.521246 1.506466 2.487531 17 C 7.220315 4.774720 4.810342 3.917150 4.684109 18 C 6.667096 4.355013 4.256430 3.668952 4.359844 19 C 10.327582 8.891821 8.889468 8.909643 9.277422 20 C 7.370523 5.318438 5.261459 4.931489 5.495302 21 C 8.339231 6.338341 6.492129 6.137620 6.787281 22 C 9.209736 7.409955 7.554235 7.334114 7.902717 23 C 9.212851 7.603433 7.588079 7.528292 7.942799 24 C 8.345516 6.779617 6.570051 6.589327 6.879467 25 C 7.381592 5.594368 5.322432 5.229923 5.568366 26 C 3.218262 2.512376 1.526219 2.538084 3.003633 27 C 3.604310 3.567580 2.533092 3.629269 3.682438 28 C 4.236471 4.702371 3.806422 4.779021 4.685254 29 C 4.540024 5.064187 4.350954 5.133803 5.126508 30 C 4.234090 4.383327 3.849062 4.427638 4.659269 31 C 3.577144 3.107885 2.563009 3.125080 3.625368 32 H 3.131745 4.461319 5.201034 6.635850 7.615261 33 H 1.080481 2.855222 3.537823 4.813281 5.837737 34 H 4.371088 2.654320 1.924552 2.489225 3.077222 35 H 4.873973 2.750370 2.166518 1.092136 2.154568 36 H 8.144395 5.732752 5.869369 4.953832 5.684023 37 H 8.577677 6.487563 6.781246 6.303489 7.067209 38 H 10.037531 8.262304 8.510641 8.263545 8.883167 39 H 8.598808 7.242886 6.914810 7.064625 7.216591 40 H 6.848904 5.128763 4.619413 4.608402 4.789666 41 H 3.909989 3.807476 2.725249 3.871179 3.833234 42 H 5.363548 6.108752 5.433805 6.185485 6.094431 43 H 4.889644 5.066410 4.698339 5.102189 5.372338 44 H 2.734618 1.090390 2.190281 2.808462 4.227283 45 H 3.309234 1.090326 2.180529 2.761523 4.198278 46 H 6.021910 4.220151 2.781448 2.169406 1.092019 47 H 6.795416 4.715573 3.510936 2.171637 1.092362 48 H 5.800458 4.242459 2.824762 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735004 6.613745 5.702315 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720235 1.399825 26 C 3.866635 6.243161 5.748858 10.259907 6.750088 27 C 4.882331 7.241225 6.555603 10.499983 7.365001 28 C 6.138016 8.535042 7.909634 11.835971 8.746547 29 C 6.585710 8.991336 8.551655 12.881145 9.539875 30 C 5.874078 8.213814 7.955396 12.695043 9.080205 31 C 4.527638 6.847972 6.598201 11.452092 7.747498 32 H 6.810089 8.017860 7.115221 8.890643 7.194230 33 H 5.698033 7.609708 7.193099 11.233206 8.048763 34 H 2.454472 4.196851 3.177050 7.072822 3.773556 35 H 2.120030 4.267155 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611325 2.939978 37 H 4.822899 2.753582 2.729187 4.584795 2.161083 38 H 6.859611 5.077237 4.648685 2.675221 3.403700 39 H 6.179886 5.875673 4.633388 2.675752 3.403951 40 H 3.778460 4.022945 2.686422 4.593758 2.150866 41 H 4.904319 7.144036 6.284343 9.742309 6.906706 42 H 7.650924 10.059156 9.629518 13.899873 10.611805 43 H 6.517582 8.772659 8.654724 13.586566 9.854594 44 H 3.356925 5.096215 4.951640 9.788394 6.059774 45 H 2.578855 3.930239 3.508495 8.030227 4.423009 46 H 2.771846 4.806173 4.202773 8.590966 5.103256 47 H 2.697496 4.501158 4.416759 9.468414 5.611681 48 H 3.440342 5.716545 5.412660 10.250093 6.538715 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006314 9.043038 8.998963 7.905691 6.703364 27 C 8.679775 9.582245 9.339089 8.133339 7.057960 28 C 10.062975 10.965583 10.699704 9.473842 8.422837 29 C 10.818799 11.821088 11.682113 10.511746 9.379258 30 C 10.293922 11.396718 11.420310 10.344047 9.121986 31 C 8.937350 10.064550 10.148258 9.122586 7.868154 32 H 7.952024 8.385281 8.109595 7.361021 6.873119 33 H 9.046250 10.004217 10.065957 9.180712 8.133530 34 H 5.092802 5.979287 5.819169 4.709996 3.527840 35 H 6.793352 8.061478 8.385841 7.534762 6.162478 36 H 2.942577 4.261898 5.272327 5.281336 4.281178 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240184 9.027732 8.652631 7.394136 6.420583 42 H 11.896821 12.887976 12.721019 11.531021 10.420443 43 H 11.021274 12.176240 12.283215 11.253320 9.998530 44 H 6.997134 8.149467 8.469841 7.717781 6.493601 45 H 5.341397 6.429009 6.724728 6.024235 4.851314 46 H 6.461985 7.449118 7.319535 6.159818 4.928342 47 H 6.817010 7.974522 8.117412 7.144874 5.828546 48 H 7.844303 8.946466 8.938415 7.825013 6.542901 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561932 5.495510 6.274126 7.041954 7.094947 33 H 3.048137 3.539565 3.914420 3.897671 3.446141 34 H 3.196837 3.609066 4.993438 5.876958 5.635021 35 H 2.758251 4.039957 4.998500 5.055463 4.099255 36 H 7.296791 8.316402 9.605175 10.031077 9.209062 37 H 8.304767 9.118912 10.487694 11.129108 10.479909 38 H 10.014357 10.598367 11.982570 12.807928 12.337836 39 H 8.132900 8.176151 9.463662 10.594399 10.568302 40 H 5.898908 6.138722 7.481900 8.487259 8.321019 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908118 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751986 3.992003 4.927429 4.986585 4.058075 45 H 3.461332 4.469251 5.690132 6.121477 5.430689 46 H 3.332366 3.678451 4.770899 5.476435 5.248624 47 H 4.010331 4.743113 5.667002 5.990331 5.425997 48 H 2.668836 3.205875 3.956875 4.271322 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402700 0.000000 33 H 2.984576 4.162574 0.000000 34 H 4.434894 5.021160 4.936246 0.000000 35 H 2.823619 7.125726 4.719646 3.491901 0.000000 36 H 7.845588 8.831614 8.538824 5.237015 5.212245 37 H 9.101222 8.409825 9.218404 5.623268 6.806152 38 H 10.991053 9.131603 10.836223 7.000006 8.928296 39 H 9.423257 7.409022 9.460369 4.996435 8.072325 40 H 7.125162 6.520580 7.560798 2.753170 5.623831 41 H 3.366997 5.156423 4.121483 3.169295 4.522482 42 H 3.386794 7.800811 4.659702 6.930343 6.062786 43 H 2.135572 7.887685 3.963418 6.556608 4.571932 44 H 2.820923 5.160791 2.697732 3.633230 2.563469 45 H 4.113563 4.604312 3.797371 2.539287 3.069942 46 H 4.259114 7.388515 6.178318 2.649080 3.061377 47 H 4.433051 8.585715 6.758488 3.890606 2.512759 48 H 3.077185 7.833869 5.640296 3.743944 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291721 4.957229 4.303252 0.000000 40 H 4.747343 4.297981 4.956500 2.472231 0.000000 41 H 8.219773 8.790840 10.066166 7.334446 5.456630 42 H 11.095009 12.212182 13.879314 11.572930 9.508752 43 H 9.718834 11.123537 13.085573 11.529993 9.239117 44 H 5.986365 7.000456 8.945729 8.242435 6.075866 45 H 4.835813 5.446909 7.241079 6.598858 4.560844 46 H 5.817046 6.899467 8.476105 6.381084 4.040944 47 H 5.393130 7.007472 8.908413 7.555907 5.157707 48 H 6.714359 8.125949 9.937001 8.086127 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474765 5.983506 4.537922 0.000000 45 H 4.538612 7.176632 6.087114 1.772036 0.000000 46 H 3.518026 6.436378 6.083099 4.762111 4.410769 47 H 4.911946 6.909862 6.006492 4.907695 4.852653 48 H 3.563807 5.172620 4.574440 4.424437 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729770 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 3126.4899858370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475302044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000104 0.000024 -0.000007 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3652 1034. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2908 1512. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 0.000001748 0.000001139 2 9 0.000000493 0.000001800 0.000001140 3 9 -0.000001350 -0.000000523 -0.000000734 4 8 -0.000000274 -0.000000348 -0.000000228 5 7 0.000001535 -0.000000491 -0.000000120 6 7 0.000001623 -0.000001173 -0.000000383 7 7 0.000002429 -0.000001364 -0.000000231 8 7 0.000000016 0.000000269 0.000000462 9 7 0.000000103 -0.000003121 -0.000001856 10 6 0.000001947 -0.000001565 -0.000000674 11 6 0.000001701 -0.000000450 0.000000250 12 6 0.000000773 0.000000371 0.000000501 13 6 -0.000000038 0.000000387 0.000000138 14 6 -0.000000702 0.000001247 0.000000554 15 6 -0.000001639 0.000001386 0.000000513 16 6 -0.000000639 0.000001187 0.000000432 17 6 0.000000259 0.000001254 0.000000684 18 6 -0.000000111 0.000000340 0.000000331 19 6 -0.000000519 -0.000002520 -0.000001871 20 6 -0.000000069 -0.000000300 -0.000000146 21 6 0.000000306 -0.000000351 -0.000000202 22 6 0.000000491 -0.000001100 -0.000000430 23 6 0.000000068 -0.000001756 -0.000000986 24 6 -0.000000437 -0.000001743 -0.000001344 25 6 -0.000000544 -0.000001025 -0.000000760 26 6 -0.000000527 0.000000793 0.000000399 27 6 -0.000000735 -0.000000002 -0.000000225 28 6 -0.000001110 0.000000141 -0.000000242 29 6 -0.000000867 0.000000813 0.000000330 30 6 -0.000000300 0.000001413 0.000000762 31 6 -0.000000148 0.000001176 0.000000816 32 1 0.000002172 -0.000002364 -0.000000946 33 1 0.000001633 -0.000000022 0.000000407 34 1 -0.000000395 -0.000000452 -0.000000257 35 1 -0.000000225 0.000001789 0.000001066 36 1 0.000000484 0.000001388 0.000000899 37 1 0.000000893 0.000000073 0.000000241 38 1 0.000000784 -0.000001167 -0.000000525 39 1 -0.000001003 -0.000002257 -0.000001676 40 1 -0.000000961 -0.000000980 -0.000000831 41 1 -0.000001005 -0.000000610 -0.000000612 42 1 -0.000000940 0.000000891 0.000000310 43 1 -0.000000032 0.000001937 0.000001185 44 1 0.000001347 0.000000863 0.000000978 45 1 0.000001169 0.000000169 0.000000545 46 1 -0.000001944 0.000000741 0.000000024 47 1 -0.000001922 0.000001956 0.000000713 48 1 -0.000001862 0.000001554 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000424 RMS 0.000000071 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 DE= -2.15D-09 DEPred=-1.92D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00069 0.00199 0.00323 0.00615 Eigenvalues --- 0.00665 0.00772 0.00928 0.01082 0.01351 Eigenvalues --- 0.01437 0.01633 0.01730 0.01814 0.01882 Eigenvalues --- 0.01922 0.01951 0.02073 0.02112 0.02130 Eigenvalues --- 0.02194 0.02210 0.02222 0.02236 0.02291 Eigenvalues --- 0.02336 0.02452 0.02478 0.02559 0.02769 Eigenvalues --- 0.03080 0.03103 0.03474 0.03813 0.04091 Eigenvalues --- 0.04678 0.04991 0.05068 0.05256 0.05374 Eigenvalues --- 0.05525 0.05635 0.06186 0.06332 0.06709 Eigenvalues --- 0.07440 0.08339 0.08507 0.08859 0.11032 Eigenvalues --- 0.11722 0.12180 0.12842 0.13933 0.14116 Eigenvalues --- 0.14529 0.14867 0.14944 0.15204 0.15386 Eigenvalues --- 0.15581 0.15806 0.15897 0.15947 0.16392 Eigenvalues --- 0.16654 0.18060 0.18115 0.19036 0.19622 Eigenvalues --- 0.20093 0.20391 0.20998 0.21229 0.21736 Eigenvalues --- 0.22103 0.22635 0.22991 0.23293 0.23728 Eigenvalues --- 0.23975 0.25021 0.26297 0.27159 0.27544 Eigenvalues --- 0.27823 0.28730 0.28916 0.29697 0.30789 Eigenvalues --- 0.31758 0.32463 0.33228 0.33654 0.34064 Eigenvalues --- 0.34334 0.34481 0.34697 0.34964 0.35194 Eigenvalues --- 0.35366 0.35452 0.35547 0.35588 0.35656 Eigenvalues --- 0.35912 0.36108 0.36213 0.36783 0.36883 Eigenvalues --- 0.37215 0.37805 0.39401 0.39714 0.40106 Eigenvalues --- 0.40698 0.41271 0.42751 0.43694 0.43994 Eigenvalues --- 0.44447 0.45921 0.46608 0.46887 0.47945 Eigenvalues --- 0.48523 0.48818 0.49333 0.49841 0.51219 Eigenvalues --- 0.51699 0.51826 0.53516 0.56084 0.58246 Eigenvalues --- 0.61507 0.68792 1.26717 Eigenvalue 1 is 8.44D-07 Eigenvector: D19 D16 D18 D15 D17 1 0.34407 0.33715 0.32222 0.31531 0.30098 D14 D30 D31 D32 D33 1 0.29406 0.14119 0.14107 0.12812 0.11311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 179 178 177 176 175 RFO step: Lambda=-4.24812401D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.11100 -0.00514 -0.00196 -0.09040 -0.01350 Iteration 1 RMS(Cart)= 0.00027309 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00002 0.00002 3.27562 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 0.00000 0.00000 -0.00001 -0.00001 2.56003 R4 2.54118 0.00000 0.00000 0.00001 0.00001 2.54119 R5 2.65380 0.00000 0.00000 0.00002 0.00002 2.65381 R6 1.84092 0.00000 0.00000 -0.00001 -0.00001 1.84091 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55555 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49707 R13 2.46211 0.00000 0.00000 0.00002 0.00002 2.46213 R14 2.60714 0.00000 0.00000 -0.00001 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00001 0.00001 2.19177 R16 2.04245 0.00000 0.00000 0.00001 0.00001 2.04246 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00001 0.00001 2.93581 R19 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06052 R20 2.06042 0.00000 0.00000 -0.00001 -0.00001 2.06041 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00004 0.00004 2.84684 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00002 0.00002 2.06363 R27 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 -0.00001 -0.00001 2.58133 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 -0.00001 0.00000 2.78676 R32 2.71266 0.00000 0.00000 -0.00002 -0.00002 2.71264 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00001 0.00001 2.64529 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04924 0.00000 0.00000 -0.00001 -0.00001 2.04923 R37 2.64498 0.00000 0.00000 0.00001 0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00001 0.00001 2.64395 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63378 0.00000 0.00000 0.00001 0.00001 2.63379 R44 2.63593 0.00000 0.00000 -0.00001 -0.00001 2.63592 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61720 0.00000 0.00000 0.00001 0.00001 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 -0.00004 -0.00004 1.86089 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 -0.00001 -0.00001 2.25582 A6 1.78829 0.00000 0.00000 -0.00001 -0.00001 1.78828 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95775 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00904 A10 2.12274 0.00000 0.00000 -0.00002 -0.00002 2.12272 A11 2.15140 0.00000 0.00000 0.00002 0.00001 2.15141 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 -0.00002 -0.00002 2.14434 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95451 0.00000 0.00000 -0.00003 -0.00003 1.95447 A16 1.90091 0.00000 0.00000 -0.00002 -0.00002 1.90089 A17 1.86004 0.00000 0.00000 0.00005 0.00005 1.86008 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00003 0.00003 1.91790 A20 1.89718 0.00000 0.00000 -0.00002 -0.00002 1.89716 A21 1.91367 0.00000 0.00000 0.00002 0.00002 1.91368 A22 1.92944 0.00000 0.00000 0.00000 -0.00001 1.92943 A23 1.86952 0.00000 0.00000 0.00000 0.00001 1.86953 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 -0.00001 -0.00001 1.92749 A27 1.94403 0.00000 0.00000 -0.00001 -0.00001 1.94401 A28 1.92666 0.00000 0.00000 -0.00001 -0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88491 A30 1.91486 0.00000 0.00000 0.00001 0.00002 1.91488 A31 1.90230 0.00000 0.00000 0.00001 0.00001 1.90231 A32 1.88991 0.00000 0.00000 -0.00001 -0.00001 1.88990 A33 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A34 1.92545 0.00000 0.00000 -0.00002 -0.00002 1.92543 A35 1.92874 0.00000 0.00000 -0.00002 -0.00002 1.92872 A36 1.89873 0.00000 0.00000 0.00001 0.00001 1.89874 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 -0.00001 -0.00001 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00001 0.00001 2.15219 A42 1.92596 0.00000 0.00000 0.00001 0.00001 1.92597 A43 2.10983 0.00000 0.00000 0.00002 0.00002 2.10985 A44 2.24718 0.00000 0.00000 -0.00002 -0.00002 2.24715 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11339 0.00000 0.00000 0.00001 0.00001 2.11340 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10632 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00001 0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 -0.00001 -0.00001 2.09930 A56 2.09584 0.00000 0.00000 0.00001 0.00001 2.09585 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00001 0.00000 2.09836 A60 2.08798 0.00000 0.00000 -0.00001 -0.00001 2.08798 A61 2.09559 0.00000 0.00000 0.00001 0.00001 2.09560 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 -0.00001 -0.00001 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09167 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08877 A71 2.10135 0.00000 0.00000 0.00001 0.00001 2.10136 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13815 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06209 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10239 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 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0.00003 0.00003 -0.00870 D124 -3.13978 0.00000 0.00000 0.00004 0.00004 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001518 0.000006 NO RMS Displacement 0.000273 0.000004 NO Predicted change in Energy=-1.618053D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992983 7.926926 6.676469 2 9 0 -2.008191 10.811944 2.835952 3 9 0 2.410616 9.471403 -0.001313 4 8 0 1.072963 8.393331 4.469664 5 7 0 1.117660 11.168451 5.085017 6 7 0 2.150805 10.904972 5.916885 7 7 0 2.702012 12.547843 4.464057 8 7 0 -0.511205 7.358220 6.486014 9 7 0 3.789678 4.283233 11.979531 10 6 0 3.071762 11.756694 5.505903 11 6 0 1.466525 12.143204 4.227577 12 6 0 -0.104877 10.395689 5.144942 13 6 0 -0.064623 9.168810 4.192731 14 6 0 -1.365146 8.318919 4.371589 15 6 0 -1.373310 7.103686 3.433006 16 6 0 -1.499171 7.858842 5.799828 17 6 0 -2.209274 7.235419 8.040064 18 6 0 -0.890851 7.007233 7.765105 19 6 0 2.997875 4.745437 11.269155 20 6 0 0.109825 6.429539 8.681415 21 6 0 -0.108434 6.399069 10.064185 22 6 0 0.832754 5.844445 10.916514 23 6 0 2.017623 5.317183 10.390073 24 6 0 2.251573 5.350016 9.011047 25 6 0 1.300940 5.903444 8.167617 26 6 0 0.061720 9.652630 2.750749 27 6 0 1.187184 9.326304 1.996194 28 6 0 1.312088 9.801035 0.700759 29 6 0 0.351383 10.601629 0.105582 30 6 0 -0.777098 10.933361 0.846984 31 6 0 -0.900368 10.457941 2.141222 32 1 0 4.042271 11.813492 5.978201 33 1 0 0.798462 12.522501 3.467798 34 1 0 0.906315 7.947843 5.319825 35 1 0 -2.219942 8.956298 4.135301 36 1 0 -2.757759 7.021671 8.945260 37 1 0 -1.011742 6.826134 10.485591 38 1 0 0.658090 5.826291 11.986060 39 1 0 3.170522 4.941793 8.606197 40 1 0 1.475950 5.925260 7.098501 41 1 0 1.960829 8.706529 2.428967 42 1 0 0.483704 10.955611 -0.909518 43 1 0 -1.560704 11.556596 0.433133 44 1 0 -0.945844 11.045100 4.900046 45 1 0 -0.210859 10.060770 6.177123 46 1 0 -0.493805 6.482239 3.614116 47 1 0 -2.269647 6.501905 3.599401 48 1 0 -1.364657 7.426118 2.389440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903337 0.000000 3 F 8.727947 5.419684 0.000000 4 O 4.649671 4.244080 4.789696 0.000000 5 N 5.471526 3.867343 5.515656 2.842877 0.000000 6 N 5.992019 5.176684 6.094890 3.092658 1.352336 7 N 7.660327 5.277318 5.430370 4.462488 2.190544 8 N 2.553218 5.243294 7.422129 2.765269 4.374227 9 N 9.348981 12.642958 13.128577 8.981734 10.103476 10 C 7.267633 5.816108 5.999091 4.047369 2.083672 11 C 6.607668 3.972723 5.090515 3.778233 1.344267 12 C 4.096526 3.021143 5.802237 2.419245 1.447532 13 C 4.035657 2.884128 4.879382 1.404337 2.488481 14 C 2.848857 2.997810 5.891254 2.441216 3.846185 15 C 3.717677 3.809295 5.631938 2.953320 5.045433 16 C 1.733381 4.214792 7.179138 2.944638 4.279284 17 C 1.718073 6.317812 9.539746 4.986141 5.938816 18 C 2.539670 6.326202 8.791420 4.078942 5.341604 19 C 8.191765 11.531788 12.235321 7.952704 9.112293 20 C 3.986150 7.606635 9.483477 4.745836 6.033829 21 C 4.704422 8.679279 10.821233 6.055695 7.003029 22 C 6.078731 9.901641 11.612210 6.936598 7.901428 23 C 6.760754 10.171742 11.197897 6.738421 7.949270 24 C 6.292542 9.279550 9.911294 5.592410 7.110110 25 C 4.975518 7.966830 8.982936 4.463896 6.103795 26 C 5.265031 2.373984 3.622706 2.358626 2.976833 27 C 6.429388 3.622532 2.346886 2.646042 3.597106 28 C 7.599674 4.074953 1.344740 4.030318 4.596668 29 C 7.843174 3.614795 2.351442 4.943933 5.069837 30 C 6.923272 2.342291 3.608109 4.795653 4.648258 31 C 5.599423 1.354710 4.065259 3.684874 3.639120 32 H 8.067699 6.890930 6.625879 4.773884 3.125253 33 H 6.766826 3.347019 4.893155 4.257831 2.133246 34 H 4.128614 4.781950 5.735736 0.974169 3.236066 35 H 2.848638 2.275208 6.230487 3.357373 4.115237 36 H 2.454023 7.228532 10.618590 6.048706 6.864120 37 H 4.432434 8.683120 11.343947 6.556942 7.249570 38 H 6.777519 10.755941 12.651296 7.953491 8.739237 39 H 7.115031 9.724889 9.756231 5.781330 7.442058 40 H 4.914890 7.361266 7.991000 3.628299 5.627925 41 H 6.571858 4.511267 2.587199 2.247408 3.718414 42 H 8.877358 4.500970 2.596285 5.987328 6.031721 43 H 7.362417 2.555052 4.506457 5.765070 5.381851 44 H 4.131522 2.333115 6.145377 3.360460 2.075447 45 H 3.541589 3.867569 6.737400 2.709976 2.045633 46 H 4.208447 4.652445 5.517435 2.615148 5.169232 47 H 3.467312 4.384935 6.609684 3.938006 5.954625 48 H 4.613120 3.475246 4.914425 3.347361 5.237661 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.470980 6.430029 0.000000 9 N 9.126281 11.223598 7.624426 0.000000 10 C 1.320037 1.359440 5.757157 9.913419 0.000000 11 C 2.203456 1.321394 5.648719 11.281355 2.088132 12 C 2.437903 3.601943 3.345116 9.961992 3.474718 13 C 3.300772 4.375586 2.955811 9.967886 4.272994 14 C 4.630068 5.868060 2.474460 10.036919 5.726353 15 C 5.747941 6.878238 3.182588 10.375668 6.760625 16 C 4.755517 6.435911 1.302901 8.885136 6.014406 17 C 6.081431 8.070342 2.305123 7.760298 7.399544 18 C 5.278254 7.382679 1.379637 6.862136 6.585111 19 C 8.203914 10.357338 6.482184 1.159835 9.076247 20 C 5.642493 7.870145 2.463313 5.387534 6.872811 21 C 6.527436 8.778807 3.726325 4.831210 7.719827 22 C 7.234810 9.490199 4.871044 3.508673 8.321211 23 C 7.158948 9.373820 5.079614 2.595305 8.150683 24 C 6.359366 8.525652 4.247542 3.509372 7.348760 25 C 5.550077 7.734818 2.868455 4.832141 6.669413 26 C 3.994629 4.276543 4.420947 11.309223 4.591113 27 C 4.335041 4.331670 5.188099 11.483578 4.666529 28 C 5.397231 4.862022 6.539184 12.798254 5.478181 29 C 6.091074 5.320668 7.209277 13.882891 6.156144 30 C 5.854683 5.271998 6.682140 13.748208 6.098944 31 C 4.874949 4.768689 5.351349 12.526607 5.365227 32 H 2.099240 2.151326 6.390733 9.632474 1.080823 33 H 3.231603 2.148645 6.123288 12.218122 3.147734 34 H 3.263411 5.011673 1.927957 8.129872 4.385332 35 H 5.106350 6.101877 3.316547 10.930920 6.141897 36 H 6.953063 8.968214 3.347859 7.718470 8.260324 37 H 6.892874 9.098835 4.065743 5.634877 8.110655 38 H 8.053328 10.292590 5.827912 3.491119 9.109771 39 H 6.620553 8.673455 4.887679 3.492340 7.487620 40 H 5.162284 7.232021 2.525331 5.645711 6.252088 41 H 4.127326 4.409834 4.938474 10.682861 4.472719 42 H 7.027202 6.027553 8.284018 14.885485 6.964008 43 H 6.653680 5.949930 7.440779 14.657684 6.872611 44 H 3.262336 3.969278 4.036991 10.875069 4.124874 45 H 2.521480 4.195825 2.736677 9.113296 3.755303 46 H 5.644226 6.908487 3.002573 9.652152 6.641687 47 H 6.655684 7.875175 3.486822 10.576601 7.731637 48 H 6.074847 6.861042 4.185081 11.332022 6.938879 11 12 13 14 15 11 C 0.000000 12 C 2.522830 0.000000 13 C 3.345542 1.553564 0.000000 14 C 4.760699 2.549378 1.563862 0.000000 15 C 5.838900 3.921343 2.560191 1.535512 0.000000 16 C 5.442709 2.967916 2.521251 1.506485 2.487558 17 C 7.220313 4.774676 4.810354 3.917172 4.684141 18 C 6.667048 4.354842 4.256398 3.668982 4.359948 19 C 10.327430 8.891480 8.889370 8.909666 9.277598 20 C 7.370432 5.318184 5.261399 4.931520 5.495449 21 C 8.339159 6.338133 6.492099 6.137654 6.787409 22 C 9.209663 7.409725 7.554200 7.334155 7.902866 23 C 9.212743 7.603133 7.588006 7.528326 7.942972 24 C 8.345375 6.779266 6.569941 6.589356 6.879656 25 C 7.381459 5.594029 5.322321 5.229949 5.568549 26 C 3.218300 2.512380 1.526223 2.538082 3.003648 27 C 3.604446 3.567579 2.533101 3.629286 3.682470 28 C 4.236515 4.702358 3.806430 4.779043 4.685321 29 C 4.539916 5.064162 4.350956 5.133815 5.126590 30 C 4.233907 4.383310 3.849062 4.427635 4.659334 31 C 3.577034 3.107896 2.563010 3.125056 3.625384 32 H 3.131751 4.461314 5.200849 6.635767 7.615038 33 H 1.080481 2.855199 3.538035 4.813330 5.837925 34 H 4.371258 2.654251 1.924532 2.489254 3.077235 35 H 4.873902 2.750404 2.166531 1.092135 2.154571 36 H 8.144397 5.732731 5.869389 4.953856 5.684045 37 H 8.577633 6.487424 6.781243 6.303516 7.067299 38 H 10.037480 8.262107 8.510624 8.263585 8.883302 39 H 8.598618 7.242480 6.914660 7.064642 7.216792 40 H 6.848731 5.128366 4.619251 4.608414 4.789866 41 H 3.910252 3.807483 2.725256 3.871193 3.833234 42 H 5.363400 6.108717 5.433807 6.185506 6.094534 43 H 4.889380 5.066387 4.698336 5.102180 5.372408 44 H 2.734514 1.090382 2.190276 2.808406 4.227254 45 H 3.309211 1.090322 2.180549 2.761590 4.198311 46 H 6.022105 4.220164 2.781484 2.169423 1.092028 47 H 6.795428 4.715557 3.510919 2.171621 1.092359 48 H 5.800452 4.242427 2.824698 2.173939 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431371 0.000000 18 C 2.226569 1.365983 0.000000 19 C 7.735002 6.613731 5.702304 0.000000 20 C 3.596571 2.537517 1.474688 4.227698 0.000000 21 C 4.716972 3.034810 2.503559 3.719625 1.400221 22 C 5.972951 4.411655 3.775482 2.453553 2.420874 23 C 6.316505 5.202771 4.266843 1.435469 2.792229 24 C 5.538431 4.939302 3.764780 2.453882 2.420974 25 C 4.155795 3.756598 2.486828 3.720229 1.399829 26 C 3.866645 6.243171 5.748851 10.259864 6.750069 27 C 4.882374 7.241278 6.555659 10.500036 7.365062 28 C 6.138061 8.535092 7.909694 11.836045 8.746616 29 C 6.585732 8.991349 8.551674 12.881160 9.539895 30 C 5.874071 8.213788 7.955364 12.694978 9.080162 31 C 4.527613 6.847936 6.598147 11.451994 7.747428 32 H 6.810188 8.018220 7.115395 8.890577 7.194334 33 H 5.697999 7.609556 7.192970 11.233046 8.048615 34 H 2.454524 4.196921 3.177098 7.072804 3.773583 35 H 2.120040 4.267167 4.329066 9.790242 5.699077 36 H 3.489792 1.079770 2.208692 6.611282 2.939944 37 H 4.822909 2.753579 2.729186 4.584790 2.161076 38 H 6.859629 5.077234 4.648688 2.675217 3.403701 39 H 6.179880 5.875664 4.633382 2.675763 3.403956 40 H 3.778444 4.022926 2.686405 4.593756 2.150863 41 H 4.904373 7.144112 6.284430 9.742415 6.906809 42 H 7.650953 10.059174 9.629547 13.899906 10.611837 43 H 6.517560 8.772607 8.654665 13.586461 9.854519 44 H 3.356787 5.096042 4.951360 9.787964 6.059422 45 H 2.578873 3.930245 3.508300 8.029790 4.422686 46 H 2.771847 4.806156 4.202854 8.591155 5.103398 47 H 2.697552 4.501242 4.416959 9.468743 5.611950 48 H 3.440362 5.716581 5.412738 10.250223 6.538823 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407654 1.399664 0.000000 24 C 2.789130 2.426584 1.399116 0.000000 25 C 2.414322 2.789106 2.407623 1.386131 0.000000 26 C 8.006308 9.043035 8.998941 7.905649 6.703322 27 C 8.679851 9.582331 9.339159 8.133386 7.058001 28 C 10.063051 10.965675 10.699791 9.473917 8.422905 29 C 10.818813 11.821115 11.682144 10.511778 9.379286 30 C 10.293867 11.396671 11.420266 10.344008 9.121950 31 C 8.937278 10.064482 10.148183 9.122507 7.868077 32 H 7.952332 8.385550 8.109614 7.360793 6.872925 33 H 9.046060 10.004048 10.065826 9.180615 8.133431 34 H 5.092874 5.979349 5.819175 4.709941 3.527778 35 H 6.793346 8.061478 8.385839 7.534760 6.162475 36 H 2.942541 4.261864 5.272290 5.281303 4.281145 37 H 1.084405 2.133442 3.385722 3.873297 3.401891 38 H 2.146914 1.083866 2.157474 3.408332 3.872946 39 H 3.873104 3.408446 2.156921 1.083982 2.147664 40 H 3.395593 3.872655 3.390814 2.142506 1.083566 41 H 8.240314 9.027875 8.652752 7.394220 6.420658 42 H 11.896842 12.888013 12.721066 11.531073 10.420491 43 H 11.021177 12.176148 12.283133 11.253253 9.998469 44 H 6.996799 8.149117 8.469449 7.717369 6.493204 45 H 5.341141 6.428713 6.724336 6.023778 4.850873 46 H 6.462107 7.449266 7.319715 6.160024 4.928538 47 H 6.817246 7.974790 8.117726 7.145221 5.828880 48 H 7.844401 8.946580 8.938543 7.825151 6.543032 26 27 28 29 30 26 C 0.000000 27 C 1.393740 0.000000 28 C 2.405806 1.385324 0.000000 29 C 2.825139 2.428874 1.384969 0.000000 30 C 2.442991 2.785986 2.380806 1.390393 0.000000 31 C 1.394870 2.378972 2.720555 2.394025 1.384294 32 H 5.561525 5.494908 6.273379 7.041230 7.094387 33 H 3.048460 3.540113 3.914932 3.897964 3.446218 34 H 3.196842 3.609095 4.993471 5.876977 5.635025 35 H 2.758232 4.039949 4.998489 5.055439 4.099220 36 H 7.296807 8.316456 9.605224 10.031091 9.209040 37 H 8.304769 9.118991 10.487763 11.129109 10.479843 38 H 10.014365 10.598465 11.982668 12.807954 12.337785 39 H 8.132830 8.176167 9.463719 10.594421 10.568253 40 H 5.898837 6.138731 7.481951 8.487284 8.320983 41 H 2.145989 1.081638 2.146046 3.402916 3.867518 42 H 3.908117 3.404803 2.147616 1.083162 2.162271 43 H 3.410086 3.868882 3.377359 2.162251 1.083390 44 H 2.752024 3.992045 4.927470 4.986617 4.058111 45 H 3.461347 4.469243 5.690114 6.121459 5.430693 46 H 3.332475 3.678600 4.771091 5.476634 5.248786 47 H 4.010306 4.743119 5.667029 5.990351 5.425985 48 H 2.668792 3.205813 3.956872 4.271378 3.876229 31 32 33 34 35 31 C 0.000000 32 H 6.402313 0.000000 33 H 2.984667 4.162585 0.000000 34 H 4.434886 5.021048 4.936510 0.000000 35 H 2.823572 7.125668 4.719548 3.491928 0.000000 36 H 7.845559 8.832067 8.538644 5.237081 5.212268 37 H 9.101150 8.410312 9.218181 5.623372 6.806139 38 H 10.990988 9.132011 10.836038 7.000092 8.928294 39 H 9.423160 7.408546 9.460283 4.996319 8.072314 40 H 7.125075 6.520149 7.560726 2.753000 5.623821 41 H 3.367000 5.155840 4.122125 3.169332 4.522478 42 H 3.386790 7.800002 4.659947 6.930366 6.062767 43 H 2.135569 7.887149 3.963310 6.556603 4.571892 44 H 2.820981 5.160827 2.697527 3.633141 2.563446 45 H 4.113595 4.604424 3.797274 2.539193 3.070067 46 H 4.259215 7.388311 6.178683 2.649109 3.061396 47 H 4.432994 8.585567 6.758564 3.890672 2.512709 48 H 3.077195 7.833462 5.640484 3.743884 2.474064 36 37 38 39 40 36 H 0.000000 37 H 2.336542 0.000000 38 H 4.726883 2.457526 0.000000 39 H 6.291691 4.957236 4.303268 0.000000 40 H 4.747308 4.297972 4.956503 2.472232 0.000000 41 H 8.219848 8.790976 10.066326 7.334492 5.456657 42 H 11.095027 12.212184 13.879346 11.572978 9.508803 43 H 9.718786 11.123424 13.085472 11.529922 9.239066 44 H 5.986216 7.000167 8.945400 8.241989 6.075447 45 H 4.835846 5.446759 7.240831 6.598338 4.560340 46 H 5.817008 6.899543 8.476236 6.381312 4.041176 47 H 5.393201 7.007643 8.908655 7.556281 5.158072 48 H 6.714394 8.126019 9.937105 8.086271 5.700603 41 42 43 44 45 41 H 0.000000 42 H 4.287860 0.000000 43 H 4.950498 2.518631 0.000000 44 H 4.474807 5.983531 4.537950 0.000000 45 H 4.538598 7.176603 6.087118 1.772015 0.000000 46 H 3.518135 6.436601 6.083258 4.762106 4.410777 47 H 4.911945 6.909905 6.006477 4.907622 4.852709 48 H 3.563687 5.172705 4.574541 4.424430 4.755963 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.774576 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319552 0.0729786 0.0655431 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4983417334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4558857870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000306 -0.000105 0.000085 Rot= 1.000000 0.000003 0.000004 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3276 3014. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006119 0.000003304 0.000001950 2 9 -0.000001167 0.000005717 0.000002004 3 9 -0.000005556 0.000001064 0.000001884 4 8 -0.000006953 0.000004614 -0.000003649 5 7 0.000002626 0.000002174 0.000010114 6 7 -0.000000075 0.000000407 -0.000004951 7 7 0.000002946 0.000003393 -0.000001354 8 7 -0.000007417 0.000002070 -0.000011309 9 7 -0.000010854 -0.000000013 -0.000007941 10 6 0.000005922 -0.000006567 0.000002902 11 6 0.000000182 -0.000004307 0.000000916 12 6 0.000007050 -0.000000161 -0.000006745 13 6 -0.000005182 -0.000002586 -0.000001411 14 6 0.000004987 -0.000003615 0.000012320 15 6 0.000000671 -0.000000220 0.000003295 16 6 0.000004283 -0.000001174 0.000001009 17 6 -0.000004105 -0.000001517 -0.000000139 18 6 0.000001464 0.000004881 0.000000037 19 6 0.000016831 -0.000008428 0.000005818 20 6 0.000003516 -0.000002932 0.000000044 21 6 0.000006987 -0.000006937 -0.000001170 22 6 -0.000002661 0.000000644 -0.000007550 23 6 -0.000006446 0.000002774 -0.000002559 24 6 -0.000003265 0.000000972 -0.000000313 25 6 -0.000001071 0.000000373 0.000004463 26 6 0.000004509 -0.000002627 0.000000752 27 6 -0.000001239 -0.000000047 0.000002140 28 6 -0.000001583 -0.000000024 -0.000001575 29 6 0.000004276 -0.000000570 0.000000111 30 6 -0.000000435 0.000000649 -0.000000957 31 6 0.000000974 0.000001043 0.000004003 32 1 -0.000000619 0.000000296 -0.000002294 33 1 0.000003649 -0.000000055 -0.000001694 34 1 0.000000906 -0.000001862 0.000002578 35 1 0.000000737 0.000001108 0.000000875 36 1 -0.000002421 0.000001436 0.000001400 37 1 -0.000002026 0.000001951 0.000002828 38 1 0.000002013 -0.000000826 0.000000000 39 1 -0.000001494 -0.000003351 -0.000000669 40 1 -0.000000400 -0.000002299 -0.000002708 41 1 -0.000002294 0.000002161 -0.000001527 42 1 -0.000001339 0.000000420 0.000000278 43 1 -0.000000911 0.000002059 0.000000497 44 1 -0.000003129 0.000004161 -0.000002073 45 1 0.000003962 -0.000001970 0.000001931 46 1 -0.000006772 0.000004752 -0.000000441 47 1 -0.000003112 -0.000000975 0.000000081 48 1 -0.000002085 0.000000639 -0.000001203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016831 RMS 0.000003936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012230 RMS 0.000002390 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 DE= 5.33D-09 DEPred=-1.62D-10 R=-3.29D+01 Trust test=-3.29D+01 RLast= 1.09D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00002 0.00057 0.00195 0.00357 0.00628 Eigenvalues --- 0.00683 0.00766 0.00844 0.01006 0.01318 Eigenvalues --- 0.01466 0.01660 0.01728 0.01830 0.01880 Eigenvalues --- 0.01939 0.02027 0.02089 0.02137 0.02141 Eigenvalues --- 0.02193 0.02203 0.02228 0.02257 0.02281 Eigenvalues --- 0.02378 0.02423 0.02462 0.02571 0.02689 Eigenvalues --- 0.03029 0.03191 0.03435 0.03966 0.04189 Eigenvalues --- 0.04643 0.04912 0.05115 0.05217 0.05348 Eigenvalues --- 0.05564 0.05747 0.06008 0.06372 0.06533 Eigenvalues --- 0.07634 0.08301 0.08399 0.08707 0.10529 Eigenvalues --- 0.11334 0.11750 0.12809 0.13266 0.14035 Eigenvalues --- 0.14518 0.14803 0.15025 0.15270 0.15421 Eigenvalues --- 0.15600 0.15735 0.15878 0.15957 0.16196 Eigenvalues --- 0.16565 0.17536 0.18552 0.18742 0.19219 Eigenvalues --- 0.20244 0.20351 0.21114 0.21289 0.21736 Eigenvalues --- 0.22218 0.22584 0.22987 0.23330 0.23739 Eigenvalues --- 0.24301 0.24994 0.25969 0.27115 0.27377 Eigenvalues --- 0.27985 0.28479 0.29382 0.29957 0.30969 Eigenvalues --- 0.32184 0.32794 0.33278 0.33560 0.34107 Eigenvalues --- 0.34394 0.34483 0.34797 0.35064 0.35199 Eigenvalues --- 0.35389 0.35467 0.35510 0.35564 0.35677 Eigenvalues --- 0.35777 0.36100 0.36236 0.36471 0.36657 Eigenvalues --- 0.36868 0.37477 0.38882 0.39594 0.39846 Eigenvalues --- 0.40579 0.41468 0.43376 0.43447 0.43922 Eigenvalues --- 0.44279 0.44924 0.46251 0.46701 0.47666 Eigenvalues --- 0.48481 0.48668 0.49239 0.49756 0.50231 Eigenvalues --- 0.50374 0.51634 0.52651 0.53555 0.58087 Eigenvalues --- 0.61612 0.67651 1.27276 Eigenvalue 1 is 1.76D-05 Eigenvector: D65 D67 D63 D19 D17 1 -0.34526 -0.30746 -0.29780 -0.25473 -0.22123 D18 D16 D66 D14 D15 1 -0.20268 -0.19867 -0.16791 -0.16517 -0.14662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 180 179 178 177 176 RFO step: Lambda=-2.85816936D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01845 1.08334 -0.00708 -0.00139 -0.09331 Iteration 1 RMS(Cart)= 0.00027634 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27562 0.00000 -0.00002 -0.00001 -0.00002 3.27559 R2 3.24669 0.00000 -0.00001 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00001 0.00000 0.00000 2.56003 R4 2.54119 -0.00001 -0.00001 0.00000 -0.00001 2.54118 R5 2.65381 -0.00001 -0.00001 0.00000 -0.00001 2.65380 R6 1.84091 0.00000 0.00001 0.00000 0.00001 1.84092 R7 2.55555 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00001 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00001 0.00000 0.00000 2.56897 R12 2.49707 0.00000 0.00000 0.00000 0.00001 2.49708 R13 2.46213 -0.00001 -0.00002 0.00001 -0.00001 2.46212 R14 2.60714 0.00000 0.00001 0.00000 0.00000 2.60714 R15 2.19177 -0.00001 -0.00001 0.00000 -0.00001 2.19176 R16 2.04246 0.00000 -0.00001 0.00000 -0.00001 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 -0.00001 2.93580 R19 2.06052 0.00001 0.00001 0.00000 0.00001 2.06054 R20 2.06041 0.00000 0.00001 0.00000 0.00001 2.06042 R21 2.95527 0.00000 -0.00001 0.00000 -0.00001 2.95526 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 -0.00001 0.00000 2.90169 R24 2.84684 -0.00001 -0.00004 0.00000 -0.00004 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06363 -0.00001 -0.00002 0.00000 -0.00002 2.06362 R27 2.06426 0.00000 0.00001 0.00000 0.00001 2.06427 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 0.00000 0.00001 0.00000 0.00001 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00001 0.00000 0.00001 2.78676 R32 2.71264 0.00001 0.00002 0.00000 0.00002 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 -0.00001 0.00000 -0.00001 2.64528 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00001 2.61841 R36 2.04923 0.00000 0.00001 0.00000 0.00001 2.04924 R37 2.64498 0.00000 -0.00001 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64395 0.00000 -0.00001 0.00000 -0.00001 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00000 2.04765 R43 2.63379 0.00000 -0.00001 0.00000 -0.00001 2.63378 R44 2.63592 0.00000 0.00001 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61789 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61721 0.00000 -0.00001 0.00000 -0.00001 2.61720 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86089 0.00000 0.00004 0.00000 0.00004 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78828 0.00000 0.00001 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00904 0.00000 0.00000 0.00000 0.00000 2.00904 A10 2.12272 0.00000 0.00002 0.00000 0.00002 2.12273 A11 2.15141 0.00000 -0.00001 0.00000 -0.00002 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14434 0.00000 0.00002 0.00000 0.00002 2.14436 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95447 0.00001 0.00003 -0.00002 0.00002 1.95449 A16 1.90089 0.00000 0.00002 0.00000 0.00002 1.90091 A17 1.86008 0.00000 -0.00005 0.00000 -0.00005 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00001 1.93122 A19 1.91790 0.00000 -0.00003 0.00000 -0.00003 1.91787 A20 1.89716 0.00000 0.00002 0.00001 0.00002 1.89718 A21 1.91368 0.00000 -0.00002 0.00000 -0.00002 1.91366 A22 1.92943 0.00000 0.00000 0.00000 0.00001 1.92944 A23 1.86953 0.00000 -0.00001 0.00000 -0.00001 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92749 0.00000 0.00001 0.00000 0.00001 1.92750 A27 1.94401 0.00000 0.00001 0.00000 0.00001 1.94403 A28 1.92664 0.00000 0.00001 0.00001 0.00002 1.92666 A29 1.88491 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91488 0.00000 -0.00001 -0.00001 -0.00002 1.91485 A31 1.90231 0.00000 -0.00001 0.00000 0.00000 1.90230 A32 1.88990 0.00000 0.00001 0.00000 0.00001 1.88991 A33 1.92274 0.00000 -0.00002 0.00000 -0.00002 1.92272 A34 1.92543 0.00000 0.00002 0.00000 0.00002 1.92545 A35 1.92872 0.00000 0.00002 0.00000 0.00002 1.92874 A36 1.89874 0.00000 -0.00001 0.00000 -0.00001 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00001 0.00000 0.00001 1.98474 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2.09296 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00001 0.00000 0.00000 2.08798 A61 2.09560 0.00000 -0.00001 0.00000 -0.00001 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00001 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00001 0.00000 0.00001 2.08520 A65 2.09167 0.00000 0.00000 0.00000 -0.00001 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00001 2.08878 A71 2.10136 0.00000 -0.00001 0.00000 -0.00001 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13815 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06209 0.00000 0.00000 0.00000 -0.00001 2.06208 A76 2.10239 0.00000 0.00000 0.00000 0.00001 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 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-3.13636 D30 0.95134 0.00000 -0.00014 -0.00002 -0.00017 0.95117 D31 3.07360 0.00000 -0.00015 -0.00002 -0.00017 3.07343 D32 -1.09332 0.00000 -0.00013 -0.00002 -0.00015 -1.09347 D33 3.07566 0.00000 -0.00010 -0.00002 -0.00012 3.07554 D34 -1.08527 0.00000 -0.00010 -0.00002 -0.00012 -1.08539 D35 1.03100 0.00000 -0.00008 -0.00002 -0.00010 1.03089 D36 -1.11235 0.00000 -0.00009 -0.00001 -0.00010 -1.11245 D37 1.00991 0.00000 -0.00009 -0.00001 -0.00010 1.00980 D38 3.12617 0.00000 -0.00008 -0.00001 -0.00008 3.12609 D39 -1.04163 0.00000 -0.00007 -0.00002 -0.00009 -1.04172 D40 1.09015 0.00000 -0.00007 -0.00003 -0.00010 1.09005 D41 -3.12994 0.00000 -0.00006 -0.00002 -0.00008 -3.13003 D42 3.12877 0.00000 -0.00005 -0.00002 -0.00008 3.12869 D43 -1.02264 0.00000 -0.00005 -0.00003 -0.00008 -1.02272 D44 1.04045 0.00000 -0.00004 -0.00002 -0.00007 1.04038 D45 1.02424 0.00000 -0.00007 -0.00002 -0.00009 1.02416 D46 -3.12716 0.00000 -0.00007 -0.00003 -0.00009 -3.12726 D47 -1.06407 0.00000 -0.00006 -0.00002 -0.00008 -1.06415 D48 -0.02912 0.00000 0.00004 0.00000 0.00004 -0.02908 D49 -3.13866 0.00000 0.00004 0.00000 0.00004 -3.13862 D50 2.04321 0.00000 0.00002 -0.00001 0.00001 2.04322 D51 -1.06633 0.00000 0.00002 -0.00001 0.00001 -1.06632 D52 -2.13125 0.00000 0.00003 -0.00001 0.00002 -2.13122 D53 1.04240 0.00000 0.00003 -0.00001 0.00002 1.04242 D54 1.00685 0.00000 -0.00007 0.00000 -0.00008 1.00677 D55 3.10341 0.00000 -0.00009 -0.00001 -0.00009 3.10332 D56 -1.08914 0.00000 -0.00007 0.00000 -0.00008 -1.08922 D57 -1.13171 0.00000 -0.00009 -0.00001 -0.00010 -1.13181 D58 0.96485 0.00000 -0.00010 -0.00001 -0.00011 0.96474 D59 3.05548 0.00000 -0.00009 -0.00001 -0.00009 3.05539 D60 3.08482 0.00000 -0.00009 -0.00001 -0.00009 3.08472 D61 -1.10180 0.00000 -0.00010 -0.00001 -0.00011 -1.10191 D62 0.98883 0.00000 -0.00009 -0.00001 -0.00009 0.98873 D63 2.36979 0.00000 -0.00018 0.00005 -0.00014 2.36965 D64 -0.78726 0.00000 -0.00020 0.00004 -0.00016 -0.78742 D65 -1.76456 0.00000 -0.00017 0.00004 -0.00012 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0.00000 -0.00004 0.02705 D103 0.00175 0.00000 -0.00004 0.00000 -0.00004 0.00171 D104 3.13835 0.00000 -0.00004 0.00000 -0.00004 3.13831 D105 -0.02235 0.00000 0.00005 0.00000 0.00005 -0.02231 D106 3.10850 0.00000 0.00006 -0.00001 0.00005 3.10855 D107 -3.13285 0.00000 0.00005 0.00000 0.00005 -3.13280 D108 -0.00199 0.00000 0.00006 -0.00001 0.00005 -0.00194 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00037 D111 0.00268 0.00000 0.00001 0.00000 0.00001 0.00269 D112 -3.13694 0.00000 0.00001 0.00001 0.00002 -3.13693 D113 -3.14049 0.00000 0.00002 0.00000 0.00002 -3.14047 D114 0.00050 0.00000 0.00003 0.00000 0.00002 0.00053 D115 -0.00087 0.00000 0.00002 -0.00001 0.00001 -0.00086 D116 3.14012 0.00000 0.00003 -0.00001 0.00002 3.14013 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14032 0.00000 -0.00001 0.00000 -0.00001 -3.14032 D120 0.00019 0.00000 -0.00001 0.00000 -0.00001 0.00018 D121 3.13183 0.00000 -0.00003 0.00000 -0.00003 3.13180 D122 0.00079 0.00000 -0.00004 0.00001 -0.00003 0.00075 D123 -0.00870 0.00000 -0.00003 0.00000 -0.00002 -0.00872 D124 -3.13974 0.00000 -0.00004 0.00001 -0.00003 -3.13976 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001637 0.000006 NO RMS Displacement 0.000276 0.000004 NO Predicted change in Energy=-5.444969D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927160 6.676592 2 9 0 -2.008235 10.811958 2.835778 3 9 0 2.410668 9.471212 -0.001235 4 8 0 1.072944 8.393584 4.469802 5 7 0 1.117562 11.168632 5.085065 6 7 0 2.150415 10.905425 5.917375 7 7 0 2.702149 12.547795 4.464179 8 7 0 -0.511202 7.358216 6.485999 9 7 0 3.789687 4.282873 11.979324 10 6 0 3.071522 11.757005 5.506433 11 6 0 1.466742 12.143076 4.227400 12 6 0 -0.105019 10.395917 5.144853 13 6 0 -0.064678 9.168956 4.192755 14 6 0 -1.365155 8.319012 4.371658 15 6 0 -1.373296 7.103750 3.433115 16 6 0 -1.499154 7.858949 5.799883 17 6 0 -2.209212 7.235524 8.040128 18 6 0 -0.890814 7.007247 7.765106 19 6 0 2.997949 4.745200 11.268965 20 6 0 0.109868 6.429474 8.681363 21 6 0 -0.108302 6.399076 10.064147 22 6 0 0.832902 5.844433 10.916437 23 6 0 2.017690 5.317050 10.389941 24 6 0 2.251540 5.349788 9.010899 25 6 0 1.300899 5.903257 8.167509 26 6 0 0.061696 9.652650 2.750739 27 6 0 1.187191 9.326293 1.996250 28 6 0 1.312106 9.800876 0.700760 29 6 0 0.351387 10.601354 0.105464 30 6 0 -0.777120 10.933136 0.846809 31 6 0 -0.900398 10.457877 2.141106 32 1 0 4.041849 11.813999 5.979067 33 1 0 0.798985 12.522088 3.467209 34 1 0 0.906275 7.948052 5.319940 35 1 0 -2.219972 8.956358 4.135355 36 1 0 -2.757689 7.021813 8.945340 37 1 0 -1.011543 6.826250 10.485601 38 1 0 0.658326 5.826355 11.986000 39 1 0 3.170413 4.941434 8.606009 40 1 0 1.475834 5.924985 7.098376 41 1 0 1.960862 8.706618 2.429111 42 1 0 0.483706 10.955209 -0.909680 43 1 0 -1.560742 11.556292 0.432864 44 1 0 -0.945946 11.045334 4.899805 45 1 0 -0.211111 10.061061 6.177049 46 1 0 -0.493723 6.482401 3.614182 47 1 0 -2.269556 6.501875 3.599603 48 1 0 -1.364757 7.426130 2.389530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903415 0.000000 3 F 8.727891 5.419681 0.000000 4 O 4.649582 4.244081 4.789672 0.000000 5 N 5.471385 3.867442 5.515777 2.842786 0.000000 6 N 5.991681 5.176808 6.095460 3.092856 1.352333 7 N 7.660202 5.277550 5.430492 4.462265 2.190549 8 N 2.553210 5.243429 7.422013 2.765241 4.374330 9 N 9.348977 12.643151 13.128380 8.981735 10.103700 10 C 7.267343 5.816307 5.999665 4.047409 2.083672 11 C 6.607644 3.972902 5.090305 3.777900 1.344268 12 C 4.096447 3.021116 5.802239 2.419220 1.447539 13 C 4.035595 2.884138 4.879370 1.404329 2.488496 14 C 2.848832 2.997875 5.891230 2.441213 3.846189 15 C 3.717699 3.809300 5.631875 2.953385 5.045452 16 C 1.733369 4.214895 7.179072 2.944594 4.279273 17 C 1.718071 6.317952 9.539660 4.986069 5.938785 18 C 2.539664 6.326351 8.791300 4.078885 5.341659 19 C 8.191771 11.531958 12.235093 7.952671 9.112462 20 C 3.986149 7.606798 9.483320 4.745787 6.033940 21 C 4.704414 8.679434 10.821051 6.055584 7.003047 22 C 6.078722 9.901788 11.611996 6.936490 7.901458 23 C 6.760748 10.171895 11.197680 6.738372 7.949400 24 C 6.292539 9.279714 9.911105 5.592436 7.110347 25 C 4.975518 7.966998 8.982776 4.463937 6.104036 26 C 5.265001 2.373992 3.622699 2.358612 2.976934 27 C 6.429338 3.622534 2.346880 2.646027 3.597198 28 C 7.599638 4.074954 1.344736 4.030303 4.596817 29 C 7.843171 3.614801 2.351434 4.943920 5.070035 30 C 6.923291 2.342290 3.608101 4.795637 4.648450 31 C 5.599442 1.354712 4.065255 3.684862 3.639262 32 H 8.067332 6.891144 6.626720 4.774046 3.125251 33 H 6.766974 3.347197 4.892389 4.257322 2.133258 34 H 4.128506 4.781985 5.735688 0.974172 3.236039 35 H 2.848607 2.275298 6.230512 3.357360 4.115245 36 H 2.454017 7.228666 10.618506 6.048631 6.864066 37 H 4.432421 8.683263 11.343769 6.556788 7.249495 38 H 6.777514 10.756083 12.651067 7.953352 8.739207 39 H 7.115035 9.725071 9.756062 5.781429 7.442395 40 H 4.914900 7.361451 7.990877 3.628457 5.628287 41 H 6.571793 4.511270 2.587182 2.247400 3.718435 42 H 8.877355 4.500972 2.596286 5.987316 6.031938 43 H 7.362461 2.555050 4.506451 5.765058 5.382059 44 H 4.131589 2.333051 6.145316 3.360446 2.075474 45 H 3.541392 3.867504 6.737421 2.709976 2.045610 46 H 4.208515 4.652389 5.517221 2.615177 5.169188 47 H 3.467352 4.385035 6.609652 3.938035 5.954645 48 H 4.613111 3.475202 4.914464 3.347519 5.237760 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471044 6.430016 0.000000 9 N 9.126481 11.223595 7.624435 0.000000 10 C 1.320037 1.359440 5.757153 9.913463 0.000000 11 C 2.203453 1.321398 5.648754 11.281454 2.088132 12 C 2.437904 3.601956 3.345338 9.962332 3.474725 13 C 3.300951 4.375563 2.955864 9.967979 4.273113 14 C 4.630120 5.868060 2.474430 10.036902 5.726396 15 C 5.748115 6.878224 3.182461 10.375521 6.760757 16 C 4.755437 6.435863 1.302895 8.885136 6.014319 17 C 6.081169 8.070260 2.305127 7.760297 7.399294 18 C 5.278160 7.382626 1.379637 6.862138 6.584976 19 C 8.204036 10.357273 6.482188 1.159830 9.076211 20 C 5.642482 7.870096 2.463313 5.387533 6.872712 21 C 6.527228 8.778668 3.726314 4.831204 7.719549 22 C 7.234647 9.490036 4.871031 3.508671 8.320942 23 C 7.159009 9.373730 5.079608 2.595310 8.150598 24 C 6.359656 8.525668 4.247546 3.509381 7.348883 25 C 5.550358 7.734859 2.868465 4.832147 6.669543 26 C 3.994969 4.276650 4.420951 11.309254 4.591428 27 C 4.335513 4.331725 5.188035 11.483503 4.666952 28 C 5.397764 4.862212 6.539115 12.798155 5.478729 29 C 6.091574 5.321007 7.209246 13.882855 6.156714 30 C 5.855072 5.272362 6.682157 13.748259 6.099417 31 C 4.875240 4.768938 5.351398 12.526696 5.365566 32 H 2.099246 2.151312 6.390716 9.632473 1.080818 33 H 3.231605 2.148637 6.123337 12.218227 3.147730 34 H 3.263567 5.011499 1.927911 8.129883 4.385339 35 H 5.106344 6.101952 3.316546 10.930934 6.141937 36 H 6.952734 8.968116 3.347869 7.718483 8.260013 37 H 6.892485 9.098633 4.065729 5.634872 8.110233 38 H 8.053043 10.292364 5.827899 3.491103 9.109386 39 H 6.621053 8.673566 4.887695 3.492343 7.487935 40 H 5.162810 7.232181 2.525365 5.645716 6.252436 41 H 4.127792 4.409723 4.938383 10.682729 4.473068 42 H 7.027736 6.027949 8.283976 14.885429 6.964637 43 H 6.654034 5.950363 7.440821 14.657778 6.873081 44 H 3.262281 3.969352 4.037308 10.875509 4.124866 45 H 2.521347 4.195814 2.736946 9.113739 3.755214 46 H 5.644405 6.908336 3.002447 9.652001 6.641765 47 H 6.655785 7.875182 3.486604 10.576300 7.731721 48 H 6.075164 6.861147 4.185000 11.331924 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522840 0.000000 13 C 3.345421 1.553560 0.000000 14 C 4.760664 2.549374 1.563858 0.000000 15 C 5.838794 3.921344 2.560198 1.535510 0.000000 16 C 5.442701 2.967976 2.521250 1.506467 2.487521 17 C 7.220361 4.774760 4.810350 3.917148 4.684089 18 C 6.667096 4.355029 4.256427 3.668953 4.359845 19 C 10.327479 8.891781 8.889435 8.909638 9.277450 20 C 7.370492 5.318435 5.261448 4.931491 5.495319 21 C 8.339180 6.338312 6.492101 6.137611 6.787294 22 C 9.209663 7.409919 7.554205 7.334108 7.902740 23 C 9.212768 7.603403 7.588053 7.528290 7.942828 24 C 8.345450 6.779609 6.570039 6.589334 6.879498 25 C 7.381552 5.594377 5.322430 5.229933 5.568392 26 C 3.218215 2.512374 1.526218 2.538085 3.003620 27 C 3.604226 3.567576 2.533094 3.629276 3.682441 28 C 4.236390 4.702369 3.806427 4.779031 4.685257 29 C 4.539965 5.064183 4.350957 5.133811 5.126503 30 C 4.234060 4.383320 3.849059 4.427639 4.659249 31 C 3.577132 3.107886 2.563008 3.125076 3.625340 32 H 3.131742 4.461322 5.201032 6.635842 7.615255 33 H 1.080481 2.855225 3.537771 4.813250 5.837667 34 H 4.371041 2.654320 1.924553 2.489226 3.077239 35 H 4.873962 2.750353 2.166514 1.092136 2.154567 36 H 8.144453 5.732795 5.869377 4.953831 5.684003 37 H 8.577624 6.487519 6.781205 6.303466 7.067209 38 H 10.037449 8.262257 8.510604 8.263535 8.883190 39 H 8.598742 7.242889 6.914808 7.064640 7.216629 40 H 6.848886 5.128799 4.619432 4.608424 4.789693 41 H 3.909891 3.807473 2.725254 3.871190 3.833251 42 H 5.363485 6.108745 5.433808 6.185495 6.094429 43 H 4.889629 5.066402 4.698336 5.102189 5.372316 44 H 2.734635 1.090390 2.190285 2.808471 4.227280 45 H 3.309246 1.090327 2.180531 2.761519 4.198278 46 H 6.021853 4.220148 2.781440 2.169402 1.092020 47 H 6.795381 4.715567 3.510931 2.171635 1.092362 48 H 5.800407 4.242448 2.824759 2.173952 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431365 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735000 6.613746 5.702312 0.000000 20 C 3.596564 2.537525 1.474691 4.227703 0.000000 21 C 4.716952 3.034819 2.503555 3.719635 1.400219 22 C 5.972929 4.411661 3.775477 2.453572 2.420870 23 C 6.316492 5.202775 4.266840 1.435480 2.792224 24 C 5.538430 4.939302 3.764779 2.453878 2.420966 25 C 4.155800 3.756600 2.486831 3.720229 1.399823 26 C 3.866639 6.243169 5.748853 10.259865 6.750074 27 C 4.882333 7.241224 6.555591 10.499929 7.364979 28 C 6.138022 8.535047 7.909626 11.835915 8.746528 29 C 6.585720 8.991350 8.551654 12.881094 9.539862 30 C 5.874087 8.213833 7.955398 12.695000 9.080196 31 C 4.527647 6.847993 6.598205 11.452056 7.747492 32 H 6.810084 8.017866 7.115192 8.890482 7.194163 33 H 5.698041 7.609769 7.193107 11.233113 8.048740 34 H 2.454460 4.196830 3.177023 7.072783 3.773527 35 H 2.120033 4.267158 4.329063 9.790247 5.699078 36 H 3.489786 1.079772 2.208707 6.611321 2.939971 37 H 4.822881 2.753590 2.729182 4.584807 2.161081 38 H 6.859606 5.077247 4.648687 2.675233 3.403701 39 H 6.179894 5.875665 4.633386 2.675741 3.403950 40 H 3.778472 4.022931 2.686418 4.593750 2.150865 41 H 4.904320 7.144029 6.284326 9.742248 6.906679 42 H 7.650934 10.059171 9.629518 13.899821 10.611792 43 H 6.517594 8.772686 8.654732 13.586527 9.854590 44 H 3.356968 5.096285 4.951680 9.788371 6.059793 45 H 2.578877 3.930284 3.508518 8.030197 4.423013 46 H 2.771834 4.806151 4.202774 8.591004 5.103278 47 H 2.697481 4.501127 4.416757 9.468455 5.611701 48 H 3.440334 5.716528 5.412660 10.250119 6.538731 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407647 1.399662 0.000000 24 C 2.789120 2.426579 1.399112 0.000000 25 C 2.414315 2.789102 2.407620 1.386129 0.000000 26 C 8.006284 9.043004 8.998931 7.905672 6.703356 27 C 8.679738 9.582203 9.339048 8.133310 7.057942 28 C 10.062942 10.965543 10.699662 9.473812 8.422820 29 C 10.818772 11.821054 11.682077 10.511722 9.379246 30 C 10.293897 11.396687 11.420278 10.344028 9.121978 31 C 8.937329 10.064523 10.148232 9.122573 7.868151 32 H 7.951919 8.385146 8.109462 7.360926 6.873060 33 H 9.046216 10.004160 10.065884 9.180647 8.133490 34 H 5.092758 5.979246 5.819134 4.709977 3.527827 35 H 6.793336 8.061464 8.385833 7.534765 6.162485 36 H 2.942581 4.261900 5.272318 5.281320 4.281159 37 H 1.084411 2.133440 3.385719 3.873293 3.401890 38 H 2.146916 1.083867 2.157467 3.408324 3.872943 39 H 3.873094 3.408437 2.156913 1.083982 2.147666 40 H 3.395592 3.872653 3.390811 2.142502 1.083568 41 H 8.240143 9.027685 8.652584 7.394101 6.420560 42 H 11.896793 12.887941 12.720982 11.530995 10.420431 43 H 11.021255 12.176214 12.283188 11.253305 9.998526 44 H 6.997127 8.149451 8.469828 7.717788 6.493625 45 H 5.341370 6.428975 6.724705 6.024238 4.851334 46 H 6.462007 7.449152 7.319573 6.159856 4.928373 47 H 6.817031 7.974556 8.117449 7.144910 5.828572 48 H 7.844313 8.946486 8.938442 7.825044 6.542927 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405807 1.385325 0.000000 29 C 2.825144 2.428872 1.384963 0.000000 30 C 2.442990 2.785979 2.380800 1.390396 0.000000 31 C 1.394872 2.378969 2.720556 2.394033 1.384295 32 H 5.561938 5.495506 6.274129 7.041963 7.094960 33 H 3.048048 3.539425 3.914273 3.897550 3.446066 34 H 3.196837 3.609069 4.993443 5.876961 5.635020 35 H 2.758259 4.039973 4.998522 5.055485 4.099269 36 H 7.296802 8.316403 9.605182 10.031096 9.209088 37 H 8.304727 9.118867 10.487653 11.129072 10.479875 38 H 10.014317 10.598319 11.982524 12.807887 12.337799 39 H 8.132888 8.176128 9.463637 10.594379 10.568287 40 H 5.898917 6.138721 7.481899 8.487262 8.321025 41 H 2.145985 1.081634 2.146038 3.402906 3.867507 42 H 3.908121 3.404804 2.147615 1.083161 2.162273 43 H 3.410088 3.868877 3.377353 2.162253 1.083392 44 H 2.751981 3.991993 4.927418 4.986572 4.058061 45 H 3.461333 4.469252 5.690134 6.121476 5.430684 46 H 3.332343 3.678437 4.770883 5.476412 5.248591 47 H 4.010323 4.743119 5.667010 5.990332 5.425985 48 H 2.668825 3.205889 3.956887 4.271318 3.876131 31 32 33 34 35 31 C 0.000000 32 H 6.402720 0.000000 33 H 2.984530 4.162570 0.000000 34 H 4.434893 5.021137 4.936185 0.000000 35 H 2.823626 7.125714 4.719634 3.491897 0.000000 36 H 7.845614 8.831621 8.538903 5.236991 5.212251 37 H 9.101190 8.409712 9.218373 5.623213 6.806121 38 H 10.991021 9.131448 10.836162 6.999959 8.928278 39 H 9.423248 7.408938 9.460298 4.996431 8.072336 40 H 7.125174 6.520565 7.560771 2.753185 5.623850 41 H 3.366996 5.156406 4.121337 3.169301 4.522500 42 H 3.386795 7.800817 4.659578 6.930348 6.062809 43 H 2.135571 7.887700 3.963373 6.556606 4.571945 44 H 2.820921 5.160790 2.697761 3.633235 2.563464 45 H 4.113564 4.604309 3.797391 2.539290 3.069919 46 H 4.259078 7.388507 6.178229 2.649102 3.061375 47 H 4.433030 8.585706 6.758434 3.890616 2.512762 48 H 3.077146 7.833872 5.640208 3.743967 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726932 2.457529 0.000000 39 H 6.291702 4.957233 4.303255 0.000000 40 H 4.747318 4.297979 4.956502 2.472232 0.000000 41 H 8.219764 8.790791 10.066113 7.334418 5.456626 42 H 11.095028 12.212146 13.879272 11.572909 9.508755 43 H 9.718870 11.123509 13.085541 11.529981 9.239126 44 H 5.986442 7.000436 8.945703 8.242449 6.075912 45 H 4.835858 5.446863 7.241034 6.598874 4.560893 46 H 5.817022 6.899476 8.476140 6.381129 4.040974 47 H 5.393098 7.007481 8.908449 7.555947 5.157728 48 H 6.714341 8.125945 9.937020 8.086166 5.700493 41 42 43 44 45 41 H 0.000000 42 H 4.287852 0.000000 43 H 4.950489 2.518629 0.000000 44 H 4.474758 5.983489 4.537908 0.000000 45 H 4.538615 7.176628 6.087107 1.772041 0.000000 46 H 3.518028 6.436359 6.083066 4.762110 4.410778 47 H 4.911963 6.909868 6.006479 4.907697 4.852651 48 H 3.563839 5.172620 4.574406 4.424423 4.755949 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774570 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319481 0.0729778 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4928852304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4504294459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000197 0.000091 -0.000086 Rot= 1.000000 -0.000003 -0.000003 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3669 3481. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3669 3481. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 6 cycles NFock= 6 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 0.000000094 0.000001993 0.000002882 2 9 -0.000000535 0.000002218 0.000001701 3 9 -0.000002661 -0.000000077 -0.000000203 4 8 -0.000000648 0.000000208 -0.000001285 5 7 -0.000000773 0.000000341 0.000000986 6 7 0.000001052 0.000000498 -0.000001189 7 7 0.000000010 0.000000014 -0.000000135 8 7 -0.000001985 0.000001996 -0.000002694 9 7 -0.000000149 -0.000003378 -0.000001797 10 6 0.000003244 -0.000003686 0.000000239 11 6 0.000002943 -0.000002199 -0.000000190 12 6 0.000004786 0.000000727 0.000000074 13 6 -0.000000046 -0.000000332 0.000001374 14 6 -0.000000773 0.000000745 0.000000975 15 6 -0.000001561 -0.000000092 -0.000000828 16 6 0.000002523 0.000001053 0.000001534 17 6 0.000000167 0.000001167 0.000000699 18 6 -0.000000910 0.000000728 0.000001531 19 6 -0.000001034 -0.000001556 -0.000001404 20 6 -0.000001335 -0.000000084 -0.000000745 21 6 0.000001347 -0.000000192 0.000001249 22 6 0.000000783 -0.000001540 -0.000001806 23 6 0.000000623 -0.000002409 -0.000001491 24 6 -0.000001223 -0.000001679 -0.000000302 25 6 0.000000792 -0.000001582 -0.000001190 26 6 0.000001225 -0.000000793 -0.000000816 27 6 -0.000001124 0.000000286 -0.000001157 28 6 -0.000000163 -0.000000645 0.000001706 29 6 -0.000001533 0.000001028 0.000001257 30 6 0.000000049 0.000001830 -0.000001593 31 6 0.000000113 0.000001827 0.000001263 32 1 0.000002858 -0.000002532 -0.000000513 33 1 0.000001224 0.000000466 0.000000713 34 1 -0.000000423 -0.000000578 -0.000000034 35 1 -0.000000371 0.000001340 0.000001349 36 1 -0.000000281 0.000001139 0.000000905 37 1 0.000001108 -0.000000347 0.000000480 38 1 0.000000743 -0.000001055 -0.000000729 39 1 -0.000001398 -0.000001936 -0.000001493 40 1 -0.000000973 -0.000000722 -0.000001220 41 1 -0.000001376 -0.000000444 -0.000000530 42 1 -0.000000882 0.000000740 0.000000117 43 1 -0.000000143 0.000001769 0.000001210 44 1 0.000001362 0.000000834 0.000001099 45 1 0.000001265 0.000000846 -0.000000521 46 1 -0.000002035 0.000000851 -0.000000180 47 1 -0.000002115 0.000001844 0.000000574 48 1 -0.000001863 0.000001372 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004786 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004249 RMS 0.000000644 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 DE= -4.98D-09 DEPred=-5.44D-09 R= 9.15D-01 Trust test= 9.15D-01 RLast= 1.16D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00003 0.00203 0.00335 0.00437 0.00730 Eigenvalues --- 0.00750 0.00851 0.00996 0.01402 0.01481 Eigenvalues --- 0.01633 0.01703 0.01749 0.01869 0.01954 Eigenvalues --- 0.02005 0.02032 0.02121 0.02140 0.02194 Eigenvalues --- 0.02203 0.02221 0.02264 0.02317 0.02367 Eigenvalues --- 0.02427 0.02437 0.02486 0.02685 0.02752 Eigenvalues --- 0.03092 0.03433 0.03586 0.04368 0.04832 Eigenvalues --- 0.05041 0.05099 0.05248 0.05309 0.05383 Eigenvalues --- 0.05584 0.05771 0.06036 0.06417 0.07158 Eigenvalues --- 0.07942 0.08056 0.08341 0.08912 0.11132 Eigenvalues --- 0.11873 0.12162 0.13256 0.13966 0.14114 Eigenvalues --- 0.14857 0.15009 0.15289 0.15355 0.15518 Eigenvalues --- 0.15758 0.15838 0.15959 0.16054 0.16574 Eigenvalues --- 0.16601 0.17352 0.18784 0.19407 0.20161 Eigenvalues --- 0.20569 0.21323 0.21425 0.21670 0.22126 Eigenvalues --- 0.22459 0.22686 0.23067 0.23692 0.23876 Eigenvalues --- 0.24803 0.25100 0.26708 0.27645 0.28233 Eigenvalues --- 0.28554 0.28685 0.30248 0.30680 0.31229 Eigenvalues --- 0.31969 0.33143 0.33469 0.33873 0.34183 Eigenvalues --- 0.34310 0.34650 0.34967 0.35191 0.35320 Eigenvalues --- 0.35453 0.35480 0.35526 0.35674 0.35810 Eigenvalues --- 0.35969 0.36209 0.36517 0.36740 0.36850 Eigenvalues --- 0.36991 0.37696 0.39282 0.39898 0.40797 Eigenvalues --- 0.40922 0.41285 0.43350 0.43635 0.44481 Eigenvalues --- 0.44721 0.45349 0.46240 0.47002 0.47372 Eigenvalues --- 0.48391 0.48892 0.49592 0.49687 0.49998 Eigenvalues --- 0.50423 0.51819 0.52346 0.53868 0.58605 Eigenvalues --- 0.61709 0.65733 1.27347 Eigenvalue 1 is 3.37D-05 Eigenvector: D65 D63 D67 D75 D76 1 0.39264 0.38443 0.36941 -0.21612 -0.21209 D73 D66 D74 D64 D68 1 -0.20097 0.20096 -0.19693 0.19276 0.17774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 181 180 179 178 177 RFO step: Lambda=-2.00769530D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06180 0.01726 0.89638 0.02483 -0.00027 Iteration 1 RMS(Cart)= 0.00005319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00001 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 -0.00001 0.00000 -0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00001 2.56898 R12 2.49708 0.00000 0.00000 0.00000 -0.00001 2.49707 R13 2.46212 0.00000 -0.00001 0.00000 -0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 -0.00001 0.00000 2.95526 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90169 0.00000 0.00001 0.00001 0.00001 2.90171 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 -0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64393 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61789 0.00000 0.00000 0.00000 -0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 -0.00001 -0.00001 1.86092 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95775 A9 2.00904 0.00000 0.00000 0.00000 -0.00001 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00002 0.00000 0.00002 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86003 A18 1.93122 0.00000 -0.00001 0.00000 -0.00001 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 -0.00001 0.00000 -0.00001 1.89718 A21 1.91366 0.00000 0.00000 -0.00001 0.00000 1.91366 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00001 1.91510 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 -0.00001 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 -0.00001 0.00001 0.00000 1.92667 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91485 0.00000 0.00001 -0.00001 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10984 0.00000 -0.00001 0.00000 0.00000 2.10983 A44 2.24717 0.00000 0.00001 0.00000 0.00001 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00001 2.08800 A55 2.09931 0.00000 0.00000 0.00000 -0.00001 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09186 0.00000 -0.00001 -0.00001 -0.00001 2.09185 A58 2.09296 0.00000 0.00001 0.00001 0.00002 2.09298 A59 2.09836 0.00000 0.00000 0.00000 -0.00001 2.09835 A60 2.08798 0.00000 0.00000 0.00000 0.00001 2.08799 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A62 2.09961 0.00000 0.00000 0.00000 -0.00001 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 -0.00001 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08877 A71 2.10135 0.00000 0.00000 0.00000 0.00001 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 -0.00001 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 -0.00001 2.10239 A77 2.11870 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 -0.00001 0.00000 0.00000 3.14141 A85 3.14199 0.00000 0.00001 -0.00001 -0.00001 3.14198 D1 0.00023 0.00000 -0.00001 0.00001 0.00000 0.00023 D2 3.12769 0.00000 0.00000 -0.00003 -0.00004 3.12765 D3 0.00808 0.00000 0.00001 -0.00001 0.00000 0.00808 D4 -3.11300 0.00000 0.00001 0.00000 0.00001 -3.11299 D5 1.26202 0.00000 -0.00001 -0.00001 -0.00002 1.26200 D6 -0.85160 0.00000 -0.00001 -0.00001 -0.00002 -0.85162 D7 -2.95251 0.00000 0.00000 -0.00001 -0.00002 -2.95252 D8 0.00515 0.00000 0.00000 -0.00001 -0.00001 0.00514 D9 3.08652 0.00000 0.00000 0.00001 0.00001 3.08653 D10 -0.00619 0.00000 -0.00001 0.00001 0.00000 -0.00619 D11 -3.14046 0.00000 0.00002 0.00000 0.00002 -3.14044 D12 -3.08115 0.00000 -0.00001 -0.00001 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0.00001 0.00001 0.00003 3.07346 D32 -1.09347 0.00000 0.00001 0.00001 0.00002 -1.09345 D33 3.07554 0.00000 0.00002 0.00001 0.00003 3.07557 D34 -1.08539 0.00000 0.00002 0.00001 0.00003 -1.08536 D35 1.03089 0.00000 0.00002 0.00001 0.00003 1.03092 D36 -1.11245 0.00000 0.00001 0.00001 0.00002 -1.11243 D37 1.00980 0.00000 0.00000 0.00001 0.00002 1.00982 D38 3.12609 0.00000 0.00000 0.00001 0.00002 3.12611 D39 -1.04172 0.00000 0.00002 -0.00002 0.00000 -1.04172 D40 1.09005 0.00000 0.00003 -0.00003 0.00000 1.09006 D41 -3.13003 0.00000 0.00002 -0.00002 0.00000 -3.13003 D42 3.12869 0.00000 0.00002 -0.00002 0.00000 3.12869 D43 -1.02272 0.00000 0.00003 -0.00002 0.00001 -1.02272 D44 1.04038 0.00000 0.00002 -0.00002 0.00000 1.04039 D45 1.02416 0.00000 0.00002 -0.00002 0.00000 1.02415 D46 -3.12726 0.00000 0.00003 -0.00003 0.00000 -3.12726 D47 -1.06415 0.00000 0.00002 -0.00002 0.00000 -1.06415 D48 -0.02908 0.00000 0.00001 -0.00002 -0.00001 -0.02909 D49 -3.13862 0.00000 0.00001 -0.00002 -0.00001 -3.13863 D50 2.04322 0.00000 0.00001 -0.00002 -0.00001 2.04320 D51 -1.06632 0.00000 0.00001 -0.00002 -0.00001 -1.06633 D52 -2.13122 0.00000 0.00001 -0.00002 -0.00001 -2.13123 D53 1.04242 0.00000 0.00001 -0.00001 0.00000 1.04242 D54 1.00677 0.00000 0.00000 0.00001 0.00001 1.00678 D55 3.10332 0.00000 0.00001 0.00001 0.00002 3.10333 D56 -1.08922 0.00000 0.00001 0.00001 0.00001 -1.08921 D57 -1.13181 0.00000 0.00001 0.00000 0.00001 -1.13180 D58 0.96474 0.00000 0.00001 0.00000 0.00001 0.96475 D59 3.05539 0.00000 0.00001 0.00000 0.00001 3.05539 D60 3.08472 0.00000 0.00001 0.00001 0.00001 3.08474 D61 -1.10191 0.00000 0.00001 0.00001 0.00002 -1.10190 D62 0.98873 0.00000 0.00001 0.00001 0.00002 0.98875 D63 2.36965 0.00000 -0.00004 0.00009 0.00005 2.36970 D64 -0.78742 0.00000 -0.00004 0.00004 0.00001 -0.78742 D65 -1.76468 0.00000 -0.00004 0.00009 0.00005 -1.76463 D66 1.36143 0.00000 -0.00004 0.00005 0.00001 1.36144 D67 0.30962 0.00000 -0.00004 0.00009 0.00004 0.30967 D68 -2.84745 0.00000 -0.00004 0.00004 0.00000 -2.84745 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13768 0.00000 0.00001 0.00001 0.00001 3.13769 D71 3.10437 0.00000 -0.00001 0.00000 -0.00001 3.10435 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83199 0.00000 0.00005 -0.00005 0.00001 2.83200 D74 -0.30744 0.00000 0.00005 -0.00005 0.00000 -0.30743 D75 -0.32083 0.00000 0.00004 -0.00005 -0.00001 -0.32084 D76 2.82292 0.00000 0.00004 -0.00005 -0.00001 2.82291 D77 3.13246 0.00000 -0.00001 0.00000 -0.00001 3.13245 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01128 0.00000 -0.00001 0.00000 -0.00001 -0.01129 D80 3.11167 0.00000 0.00000 0.00000 0.00000 3.11167 D81 -3.13610 0.00000 0.00000 0.00000 0.00001 -3.13609 D82 -0.00093 0.00000 0.00001 0.00001 0.00001 -0.00092 D83 0.00762 0.00000 0.00000 0.00001 0.00001 0.00762 D84 -3.14040 0.00000 0.00001 0.00001 0.00001 -3.14039 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11593 0.00000 -0.00001 0.00000 -0.00001 -3.11594 D88 0.01598 0.00000 -0.00001 0.00000 -0.00001 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00617 D92 -3.13144 0.00000 0.00000 0.00000 0.00001 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 -0.00001 -0.00001 0.00300 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 -0.00001 -0.00001 3.14060 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13517 D99 3.13846 0.00000 0.00000 0.00000 0.00001 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00332 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10954 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 -0.00001 3.13830 D105 -0.02231 0.00000 0.00000 0.00001 0.00001 -0.02230 D106 3.10855 0.00000 0.00001 0.00000 0.00001 3.10857 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00001 0.00001 0.00002 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 -0.00001 -0.00001 -0.00001 -0.00038 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13693 0.00000 -0.00001 0.00000 -0.00001 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D116 3.14013 0.00000 0.00001 0.00000 0.00001 3.14015 D117 0.00067 0.00000 0.00000 0.00000 0.00001 0.00067 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 -0.00001 -0.00001 3.13179 D122 0.00075 0.00000 -0.00001 -0.00001 -0.00002 0.00074 D123 -0.00872 0.00000 0.00000 -0.00001 -0.00001 -0.00873 D124 -3.13976 0.00000 -0.00001 -0.00001 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.049620D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927146 6.676601 2 9 0 -2.008226 10.811967 2.835774 3 9 0 2.410659 9.471184 -0.001244 4 8 0 1.072958 8.393588 4.469802 5 7 0 1.117586 11.168676 5.085035 6 7 0 2.150481 10.905458 5.917291 7 7 0 2.702106 12.547909 4.464150 8 7 0 -0.511188 7.358256 6.486022 9 7 0 3.789618 4.282792 11.979373 10 6 0 3.071552 11.757073 5.506347 11 6 0 1.466703 12.143171 4.227404 12 6 0 -0.104976 10.395938 5.144848 13 6 0 -0.064659 9.168968 4.192758 14 6 0 -1.365139 8.319034 4.371675 15 6 0 -1.373296 7.103761 3.433135 16 6 0 -1.499136 7.858982 5.799904 17 6 0 -2.209215 7.235497 8.040133 18 6 0 -0.890809 7.007252 7.765121 19 6 0 2.997902 4.745129 11.268996 20 6 0 0.109868 6.429465 8.681375 21 6 0 -0.108318 6.399027 10.064156 22 6 0 0.832875 5.844361 10.916442 23 6 0 2.017672 5.316997 10.389956 24 6 0 2.251542 5.349783 9.010920 25 6 0 1.300914 5.903272 8.167526 26 6 0 0.061703 9.652647 2.750733 27 6 0 1.187194 9.326280 1.996246 28 6 0 1.312101 9.800847 0.700754 29 6 0 0.351373 10.601308 0.105446 30 6 0 -0.777133 10.933098 0.846787 31 6 0 -0.900397 10.457868 2.141098 32 1 0 4.041901 11.814064 5.978942 33 1 0 0.798900 12.522210 3.467269 34 1 0 0.906294 7.948082 5.319956 35 1 0 -2.219954 8.956381 4.135375 36 1 0 -2.757707 7.021749 8.945327 37 1 0 -1.011569 6.826178 10.485612 38 1 0 0.658280 5.826255 11.986000 39 1 0 3.170427 4.941454 8.606033 40 1 0 1.475869 5.925040 7.098396 41 1 0 1.960866 8.706613 2.429116 42 1 0 0.483687 10.955139 -0.909707 43 1 0 -1.560763 11.556239 0.432833 44 1 0 -0.945918 11.045342 4.899819 45 1 0 -0.211041 10.061089 6.177047 46 1 0 -0.493733 6.482398 3.614205 47 1 0 -2.269568 6.501901 3.599623 48 1 0 -1.364749 7.426135 2.389549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903440 0.000000 3 F 8.727894 5.419679 0.000000 4 O 4.649596 4.244090 4.789667 0.000000 5 N 5.471444 3.867443 5.515773 2.842819 0.000000 6 N 5.991767 5.176806 6.095399 3.092857 1.352333 7 N 7.660255 5.277531 5.430555 4.462347 2.190545 8 N 2.553205 5.243429 7.422013 2.765244 4.374354 9 N 9.348972 12.643200 13.128447 8.981789 10.103814 10 C 7.267422 5.816298 5.999636 4.047448 2.083674 11 C 6.607685 3.972892 5.090386 3.777984 1.344267 12 C 4.096500 3.021135 5.802228 2.419219 1.447535 13 C 4.035617 2.884147 4.879363 1.404329 2.488512 14 C 2.848836 2.997878 5.891224 2.441209 3.846202 15 C 3.717681 3.809301 5.631871 2.953386 5.045473 16 C 1.733372 4.214897 7.179068 2.944596 4.279293 17 C 1.718069 6.317981 9.539668 4.986090 5.938864 18 C 2.539660 6.326368 8.791307 4.078901 5.341719 19 C 8.191767 11.532001 12.235144 7.952716 9.112569 20 C 3.986144 7.606819 9.483331 4.745805 6.034010 21 C 4.704413 8.679470 10.821076 6.055616 7.003145 22 C 6.078717 9.901825 11.612024 6.936524 7.901563 23 C 6.760749 10.171932 11.197711 6.738406 7.949496 24 C 6.292538 9.279736 9.911124 5.592456 7.110412 25 C 4.975518 7.967012 8.982780 4.463945 6.104084 26 C 5.265017 2.373997 3.622693 2.358615 2.976945 27 C 6.429346 3.622538 2.346877 2.646024 3.597205 28 C 7.599641 4.074954 1.344734 4.030297 4.596816 29 C 7.843175 3.614800 2.351430 4.943917 5.070039 30 C 6.923302 2.342293 3.608098 4.795643 4.648463 31 C 5.599457 1.354713 4.065251 3.684867 3.639268 32 H 8.067422 6.891135 6.626664 4.774074 3.125254 33 H 6.766992 3.347189 4.892557 4.257429 2.133256 34 H 4.128516 4.781989 5.735689 0.974174 3.236057 35 H 2.848614 2.275300 6.230507 3.357357 4.115250 36 H 2.454013 7.228700 10.618516 6.048658 6.864164 37 H 4.432423 8.683309 11.343802 6.556828 7.249608 38 H 6.777506 10.756124 12.651102 7.953389 8.739322 39 H 7.115032 9.725084 9.756071 5.781437 7.442438 40 H 4.914901 7.361448 7.990861 3.628440 5.628296 41 H 6.571796 4.511272 2.587186 2.247391 3.718438 42 H 8.877357 4.500973 2.596276 5.987311 6.031944 43 H 7.362471 2.555052 4.506447 5.765064 5.382076 44 H 4.131615 2.333075 6.145324 3.360443 2.075468 45 H 3.541471 3.867531 6.737402 2.709963 2.045602 46 H 4.208492 4.652398 5.517228 2.615189 5.169225 47 H 3.467322 4.385024 6.609645 3.938041 5.954666 48 H 4.613101 3.475203 4.914451 3.347512 5.237771 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471082 6.430064 0.000000 9 N 9.126627 11.223788 7.624455 0.000000 10 C 1.320036 1.359443 5.757203 9.913655 0.000000 11 C 2.203453 1.321394 5.648790 11.281601 2.088135 12 C 2.437902 3.601949 3.345336 9.962387 3.474723 13 C 3.300947 4.375601 2.955864 9.968026 4.273128 14 C 4.630129 5.868085 2.474427 10.036923 5.726414 15 C 5.748124 6.878273 3.182470 10.375535 6.760783 16 C 4.755470 6.435893 1.302891 8.885150 6.014356 17 C 6.081284 8.070344 2.305130 7.760288 7.399406 18 C 5.278250 7.382704 1.379641 6.862142 6.585071 19 C 8.204177 10.357451 6.482205 1.159830 9.076392 20 C 5.642586 7.870199 2.463318 5.387537 6.872829 21 C 6.527372 8.778798 3.726321 4.831191 7.719705 22 C 7.234798 9.490187 4.871037 3.508654 8.321115 23 C 7.159138 9.373884 5.079623 2.595307 8.150759 24 C 6.359739 8.525793 4.247559 3.509396 7.349001 25 C 5.550422 7.734955 2.868475 4.832161 6.669634 26 C 3.994949 4.276690 4.420952 11.309310 4.591428 27 C 4.335471 4.331790 5.188035 11.483562 4.666944 28 C 5.397713 4.862265 6.539110 12.798214 5.478706 29 C 6.091538 5.321044 7.209240 13.882914 6.156696 30 C 5.855057 5.272385 6.682155 13.748319 6.099411 31 C 4.875226 4.768949 5.351396 12.526750 5.365558 32 H 2.099247 2.151319 6.390773 9.632698 1.080820 33 H 3.231604 2.148634 6.123367 12.218360 3.147733 34 H 3.263569 5.011562 1.927916 8.129929 4.385373 35 H 5.106352 6.101954 3.316539 10.930952 6.141944 36 H 6.952877 8.968219 3.347875 7.718470 8.260153 37 H 6.892651 9.098769 4.065736 5.634850 8.110406 38 H 8.053211 10.292526 5.827902 3.491074 9.109577 39 H 6.621100 8.673677 4.887705 3.492371 7.488023 40 H 5.162816 7.232240 2.525373 5.645737 6.252474 41 H 4.127739 4.409802 4.938381 10.682787 4.473061 42 H 7.027699 6.027988 8.283969 14.885488 6.964617 43 H 6.654030 5.950377 7.440818 14.657837 6.873079 44 H 3.262285 3.969332 4.037281 10.875545 4.124864 45 H 2.521352 4.195797 2.736944 9.113779 3.755212 46 H 5.644424 6.908416 3.002460 9.652016 6.641811 47 H 6.655803 7.875224 3.486623 10.576312 7.731752 48 H 6.075153 6.861184 4.185004 11.331938 6.939180 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345467 1.553562 0.000000 14 C 4.760690 2.549380 1.563857 0.000000 15 C 5.838845 3.921355 2.560203 1.535517 0.000000 16 C 5.442723 2.967984 2.521252 1.506466 2.487527 17 C 7.220425 4.774818 4.810377 3.917154 4.684073 18 C 6.667156 4.355061 4.256445 3.668955 4.359840 19 C 10.327614 8.891832 8.889475 8.909654 9.277457 20 C 7.370570 5.318467 5.261466 4.931493 5.495313 21 C 8.339278 6.338368 6.492134 6.137618 6.787286 22 C 9.209776 7.409974 7.554238 7.334114 7.902731 23 C 9.212886 7.603449 7.588086 7.528302 7.942829 24 C 8.345545 6.779630 6.570058 6.589342 6.879504 25 C 7.381625 5.594387 5.322438 5.229936 5.568396 26 C 3.218275 2.512379 1.526220 2.538081 3.003617 27 C 3.604311 3.567571 2.533090 3.629272 3.682438 28 C 4.236466 4.702362 3.806419 4.779022 4.685247 29 C 4.540026 5.064188 4.350953 5.133800 5.126484 30 C 4.234105 4.383339 3.849064 4.427632 4.659231 31 C 3.577161 3.107900 2.563012 3.125072 3.625331 32 H 3.131747 4.461321 5.201040 6.635859 7.615277 33 H 1.080480 2.855222 3.537838 4.813285 5.837739 34 H 4.371098 2.654304 1.924549 2.489226 3.077255 35 H 4.873966 2.750362 2.166515 1.092135 2.154570 36 H 8.144532 5.732868 5.869410 4.953835 5.683976 37 H 8.577728 6.487593 6.781248 6.303479 7.067200 38 H 10.037569 8.262320 8.510641 8.263541 8.883176 39 H 8.598825 7.242891 6.914814 7.064643 7.216637 40 H 6.848929 5.128777 4.619419 4.608420 4.789704 41 H 3.909982 3.807456 2.725244 3.871183 3.833253 42 H 5.363547 6.108752 5.433804 6.185483 6.094406 43 H 4.889663 5.066428 4.698342 5.102181 5.372292 44 H 2.734614 1.090389 2.190281 2.808458 4.227277 45 H 3.309229 1.090326 2.180530 2.761534 4.198295 46 H 6.021932 4.220165 2.781454 2.169410 1.092020 47 H 6.795421 4.715580 3.510937 2.171641 1.092363 48 H 5.800453 4.242455 2.824759 2.173958 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431372 0.000000 18 C 2.226563 1.365988 0.000000 19 C 7.735011 6.613740 5.702316 0.000000 20 C 3.596566 2.537524 1.474691 4.227707 0.000000 21 C 4.716958 3.034818 2.503556 3.719626 1.400220 22 C 5.972933 4.411658 3.775476 2.453558 2.420870 23 C 6.316502 5.202776 4.266846 1.435477 2.792230 24 C 5.538438 4.939302 3.764783 2.453887 2.420967 25 C 4.155806 3.756602 2.486836 3.720238 1.399825 26 C 3.866639 6.243191 5.748868 10.259912 6.750092 27 C 4.882330 7.241238 6.555601 10.499976 7.364993 28 C 6.138015 8.535055 7.909631 11.835960 8.746536 29 C 6.585711 8.991359 8.551659 12.881141 9.539872 30 C 5.874083 8.213851 7.955410 12.695050 9.080212 31 C 4.527644 6.848014 6.598218 11.452102 7.747509 32 H 6.810126 8.017994 7.115300 8.890694 7.194299 33 H 5.698057 7.609808 7.193150 11.233234 8.048802 34 H 2.454462 4.196848 3.177038 7.072821 3.773543 35 H 2.120029 4.267165 4.329063 9.790261 5.699078 36 H 3.489792 1.079772 2.208711 6.611313 2.939976 37 H 4.822889 2.753591 2.729183 4.584791 2.161082 38 H 6.859607 5.077240 4.648683 2.675212 3.403699 39 H 6.179899 5.875663 4.633388 2.675758 3.403949 40 H 3.778475 4.022936 2.686423 4.593764 2.150866 41 H 4.904315 7.144037 6.284332 9.742293 6.906688 42 H 7.650925 10.059179 9.629521 13.899866 10.611800 43 H 6.517589 8.772703 8.654743 13.586576 9.854606 44 H 3.356947 5.096313 4.951683 9.788402 6.059800 45 H 2.578896 3.930364 3.508559 8.030235 4.423046 46 H 2.771841 4.806129 4.202767 8.591010 5.103269 47 H 2.697493 4.501103 4.416755 9.468461 5.611698 48 H 3.440340 5.716516 5.412657 10.250126 6.538724 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407648 1.399659 0.000000 24 C 2.789114 2.426569 1.399110 0.000000 25 C 2.414314 2.789098 2.407624 1.386130 0.000000 26 C 8.006317 9.043039 8.998967 7.905693 6.703365 27 C 8.679766 9.582233 9.339079 8.133328 7.057947 28 C 10.062966 10.965570 10.699690 9.473827 8.422821 29 C 10.818798 11.821083 11.682107 10.511738 9.379249 30 C 10.293931 11.396724 11.420315 10.344050 9.121988 31 C 8.937362 10.064559 10.148268 9.122594 7.868161 32 H 7.952101 8.385351 8.109650 7.361060 6.873163 33 H 9.046289 10.004249 10.065987 9.180738 8.133559 34 H 5.092783 5.979271 5.819164 4.709997 3.527836 35 H 6.793344 8.061470 8.385844 7.534771 6.162486 36 H 2.942587 4.261902 5.272321 5.281321 4.281165 37 H 1.084410 2.133437 3.385717 3.873287 3.401890 38 H 2.146911 1.083867 2.157464 3.408315 3.872939 39 H 3.873088 3.408428 2.156909 1.083981 2.147663 40 H 3.395592 3.872651 3.390815 2.142507 1.083569 41 H 8.240165 9.027710 8.652612 7.394116 6.420562 42 H 11.896818 12.887970 12.721011 11.531009 10.420431 43 H 11.021289 12.176252 12.283225 11.253326 9.998536 44 H 6.997157 8.149482 8.469853 7.717792 6.493616 45 H 5.341429 6.429029 6.724743 6.024248 4.851336 46 H 6.461994 7.449138 7.319571 6.159862 4.928376 47 H 6.817020 7.974543 8.117452 7.144924 5.828588 48 H 7.844308 8.946477 8.938442 7.825047 6.542927 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405800 1.385322 0.000000 29 C 2.825139 2.428871 1.384965 0.000000 30 C 2.442993 2.785983 2.380802 1.390395 0.000000 31 C 1.394873 2.378972 2.720554 2.394030 1.384297 32 H 5.561928 5.495479 6.274084 7.041927 7.094943 33 H 3.048160 3.539583 3.914434 3.897692 3.446169 34 H 3.196840 3.609070 4.993440 5.876960 5.635024 35 H 2.758256 4.039970 4.998516 5.055475 4.099263 36 H 7.296828 8.316420 9.605192 10.031108 9.209109 37 H 8.304769 9.118904 10.487686 11.129109 10.479919 38 H 10.014357 10.598355 11.982556 12.807923 12.337842 39 H 8.132899 8.176136 9.463642 10.594385 10.568299 40 H 5.898906 6.138706 7.481880 8.487245 8.321015 41 H 2.145982 1.081634 2.146038 3.402907 3.867511 42 H 3.908116 3.404800 2.147613 1.083161 2.162272 43 H 3.410090 3.868881 3.377355 2.162253 1.083392 44 H 2.751994 3.992001 4.927430 4.986596 4.058098 45 H 3.461336 4.469240 5.690121 6.121478 5.430703 46 H 3.332352 3.678447 4.770884 5.476404 5.248585 47 H 4.010316 4.743115 5.666996 5.990304 5.425954 48 H 2.668815 3.205878 3.956869 4.271290 3.876106 31 32 33 34 35 31 C 0.000000 32 H 6.402705 0.000000 33 H 2.984602 4.162575 0.000000 34 H 4.434895 5.021167 4.936257 0.000000 35 H 2.823621 7.125723 4.719638 3.491894 0.000000 36 H 7.845639 8.831783 8.538949 5.237013 5.212257 37 H 9.101233 8.409913 9.218445 5.623244 6.806135 38 H 10.991061 9.131675 10.836253 6.999986 8.928284 39 H 9.423259 7.409038 9.460386 4.996440 8.072337 40 H 7.125165 6.520606 7.560822 2.753173 5.623845 41 H 3.366997 5.156377 4.121493 3.169298 4.522495 42 H 3.386794 7.800777 4.659719 6.930345 6.062801 43 H 2.135573 7.887689 3.963447 6.556610 4.571937 44 H 2.820947 5.160793 2.697727 3.633212 2.563455 45 H 4.113579 4.604311 3.797367 2.539260 3.069942 46 H 4.259081 7.388547 6.178334 2.649130 3.061380 47 H 4.433012 8.585736 6.758486 3.890640 2.512760 48 H 3.077134 7.833871 5.640287 3.743975 2.474052 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726930 2.457521 0.000000 39 H 6.291702 4.957226 4.303247 0.000000 40 H 4.747325 4.297980 4.956499 2.472233 0.000000 41 H 8.219775 8.790821 10.066143 7.334423 5.456606 42 H 11.095039 12.212182 13.879308 11.572911 9.508734 43 H 9.718891 11.123554 13.085585 11.529993 9.239116 44 H 5.986486 7.000481 8.945742 8.242437 6.075878 45 H 4.835956 5.446946 7.241096 6.598860 4.560861 46 H 5.816988 6.899462 8.476121 6.381139 4.040987 47 H 5.393058 7.007464 8.908429 7.555969 5.157759 48 H 6.714319 8.125941 9.937009 8.086169 5.700495 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950493 2.518632 0.000000 44 H 4.474754 5.983519 4.537952 0.000000 45 H 4.538587 7.176632 6.087136 1.772036 0.000000 46 H 3.518043 6.436345 6.083053 4.762114 4.410794 47 H 4.911966 6.909833 6.006438 4.907689 4.852676 48 H 3.563833 5.172589 4.574376 4.424424 4.755961 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774567 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319474 0.0729770 0.0655435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4864215515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4439660217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000028 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3656 3516. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3663 3661. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000001379 0.000003185 0.000001021 2 9 0.000000666 0.000001354 0.000001409 3 9 -0.000000798 -0.000000799 -0.000000969 4 8 -0.000000449 -0.000000675 -0.000000082 5 7 0.000000770 -0.000000507 0.000000820 6 7 0.000000910 -0.000001593 -0.000001309 7 7 0.000004995 0.000000020 0.000000013 8 7 0.000001019 -0.000000438 0.000002352 9 7 -0.000000405 -0.000003483 -0.000001865 10 6 0.000001511 -0.000001250 -0.000000780 11 6 0.000001510 -0.000002493 0.000000360 12 6 0.000000642 -0.000000043 0.000000133 13 6 0.000001105 0.000001001 0.000000639 14 6 -0.000001658 0.000000428 0.000000268 15 6 -0.000001351 0.000001589 0.000000780 16 6 -0.000000706 -0.000000311 0.000001027 17 6 0.000000893 0.000001181 -0.000000341 18 6 0.000000254 0.000000824 -0.000000421 19 6 0.000001513 -0.000002234 -0.000002004 20 6 0.000000213 -0.000000202 0.000000017 21 6 0.000000347 -0.000000614 -0.000000746 22 6 -0.000001230 -0.000000493 0.000000522 23 6 -0.000001246 -0.000001487 -0.000001214 24 6 0.000000256 -0.000001546 -0.000003312 25 6 -0.000000368 -0.000000997 0.000000089 26 6 -0.000000778 0.000001254 0.000001681 27 6 -0.000000646 -0.000000004 0.000000543 28 6 -0.000001671 0.000000711 -0.000001441 29 6 -0.000000459 0.000000497 0.000000244 30 6 -0.000000260 0.000001425 0.000001127 31 6 0.000000370 0.000001453 0.000000935 32 1 0.000001719 -0.000002221 -0.000001279 33 1 0.000001016 0.000000237 -0.000000027 34 1 0.000000192 -0.000000543 -0.000001383 35 1 -0.000000542 0.000001760 0.000000773 36 1 0.000000468 0.000001470 0.000001012 37 1 0.000000840 0.000000187 0.000000489 38 1 0.000000630 -0.000001259 -0.000000343 39 1 -0.000000805 -0.000002638 -0.000001826 40 1 -0.000000726 -0.000001218 -0.000000498 41 1 -0.000001062 -0.000000598 -0.000000827 42 1 -0.000001020 0.000000892 0.000000295 43 1 0.000000032 0.000002001 0.000001212 44 1 0.000001077 0.000001334 0.000000879 45 1 0.000000614 -0.000000245 0.000000503 46 1 -0.000002199 0.000001145 0.000000310 47 1 -0.000001750 0.000002183 0.000000909 48 1 -0.000002054 0.000001758 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004995 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002032 RMS 0.000000544 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 DE= -4.64D-11 DEPred=-3.05D-10 R= 1.52D-01 Trust test= 1.52D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00199 0.00272 0.00348 0.00400 0.00628 Eigenvalues --- 0.00782 0.00895 0.00968 0.01115 0.01518 Eigenvalues --- 0.01651 0.01754 0.01776 0.01848 0.01969 Eigenvalues --- 0.02008 0.02013 0.02114 0.02146 0.02159 Eigenvalues --- 0.02213 0.02215 0.02237 0.02334 0.02377 Eigenvalues --- 0.02406 0.02464 0.02542 0.02561 0.02705 Eigenvalues --- 0.02868 0.03433 0.03668 0.04047 0.04476 Eigenvalues --- 0.05035 0.05157 0.05182 0.05375 0.05581 Eigenvalues --- 0.05632 0.05825 0.06200 0.06465 0.06612 Eigenvalues --- 0.08070 0.08171 0.08316 0.09095 0.11224 Eigenvalues --- 0.11683 0.13233 0.13790 0.13947 0.14217 Eigenvalues --- 0.14711 0.15096 0.15203 0.15506 0.15584 Eigenvalues --- 0.15638 0.15802 0.15945 0.16102 0.16541 Eigenvalues --- 0.17264 0.17913 0.19278 0.19674 0.20093 Eigenvalues --- 0.20781 0.21185 0.21465 0.21812 0.22126 Eigenvalues --- 0.22492 0.22639 0.23244 0.23596 0.23895 Eigenvalues --- 0.24817 0.25001 0.26678 0.26973 0.27695 Eigenvalues --- 0.28442 0.28882 0.29831 0.30568 0.31234 Eigenvalues --- 0.31914 0.33062 0.33516 0.34169 0.34213 Eigenvalues --- 0.34329 0.34697 0.35045 0.35164 0.35356 Eigenvalues --- 0.35399 0.35492 0.35533 0.35673 0.35791 Eigenvalues --- 0.35908 0.35977 0.36715 0.36839 0.36881 Eigenvalues --- 0.37155 0.37876 0.39039 0.40451 0.40744 Eigenvalues --- 0.41463 0.41573 0.43209 0.43420 0.43904 Eigenvalues --- 0.45047 0.45869 0.46541 0.47228 0.47494 Eigenvalues --- 0.48232 0.48718 0.49442 0.49816 0.50255 Eigenvalues --- 0.50809 0.52093 0.52585 0.54112 0.59187 Eigenvalues --- 0.61759 0.65759 1.27390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 182 181 180 179 178 RFO step: Lambda=-1.60956785D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02623 0.06239 0.01662 0.89203 0.00273 Iteration 1 RMS(Cart)= 0.00003863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49707 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00001 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86092 0.00000 0.00001 0.00000 0.00001 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86003 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91510 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92667 0.00000 -0.00001 0.00000 -0.00001 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00001 0.00000 0.00001 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08800 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09298 0.00000 -0.00001 0.00000 -0.00001 2.09297 A59 2.09835 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09558 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10239 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 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0.00000 0.00000 0.00000 3.10857 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00038 0.00000 0.00001 0.00000 0.00001 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13179 0.00000 0.00001 0.00000 0.00001 3.13180 D122 0.00074 0.00000 0.00001 0.00000 0.00001 0.00074 D123 -0.00873 0.00000 0.00001 0.00000 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.668446D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992875 7.927234 6.676610 2 9 0 -2.008220 10.811966 2.835796 3 9 0 2.410640 9.471197 -0.001271 4 8 0 1.072970 8.393578 4.469782 5 7 0 1.117563 11.168655 5.085052 6 7 0 2.150453 10.905437 5.917312 7 7 0 2.702087 12.547893 4.464179 8 7 0 -0.511188 7.358220 6.486004 9 7 0 3.789612 4.282774 11.979357 10 6 0 3.071523 11.757057 5.506378 11 6 0 1.466686 12.143148 4.227421 12 6 0 -0.104993 10.395907 5.144849 13 6 0 -0.064654 9.168949 4.192746 14 6 0 -1.365128 8.318997 4.371654 15 6 0 -1.373256 7.103720 3.433124 16 6 0 -1.499129 7.858964 5.799888 17 6 0 -2.209192 7.235593 8.040148 18 6 0 -0.890801 7.007279 7.765121 19 6 0 2.997899 4.745126 11.268985 20 6 0 0.109870 6.429482 8.681376 21 6 0 -0.108313 6.399054 10.064158 22 6 0 0.832875 5.844382 10.916444 23 6 0 2.017665 5.317002 10.389953 24 6 0 2.251532 5.349774 9.010915 25 6 0 1.300906 5.903270 8.167525 26 6 0 0.061706 9.652646 2.750729 27 6 0 1.187190 9.326284 1.996229 28 6 0 1.312090 9.800864 0.700740 29 6 0 0.351365 10.601341 0.105451 30 6 0 -0.777133 10.933130 0.846806 31 6 0 -0.900393 10.457879 2.141109 32 1 0 4.041867 11.814052 5.978982 33 1 0 0.798885 12.522187 3.467283 34 1 0 0.906310 7.948044 5.319921 35 1 0 -2.219950 8.956331 4.135337 36 1 0 -2.757675 7.021903 8.945361 37 1 0 -1.011557 6.826219 10.485616 38 1 0 0.658284 5.826281 11.986003 39 1 0 3.170407 4.941426 8.606026 40 1 0 1.475856 5.925025 7.098394 41 1 0 1.960861 8.706604 2.429082 42 1 0 0.483672 10.955186 -0.909698 43 1 0 -1.560761 11.556283 0.432867 44 1 0 -0.945939 11.045307 4.899820 45 1 0 -0.211065 10.061045 6.177044 46 1 0 -0.493685 6.482375 3.614205 47 1 0 -2.269519 6.501847 3.599611 48 1 0 -1.364709 7.426089 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903374 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649588 4.244084 4.789669 0.000000 5 N 5.471341 3.867415 5.515803 2.842815 0.000000 6 N 5.991665 5.176779 6.095438 3.092854 1.352332 7 N 7.660153 5.277506 5.430584 4.462330 2.190548 8 N 2.553210 5.243423 7.422027 2.765262 4.374347 9 N 9.348975 12.643177 13.128470 8.981791 10.103794 10 C 7.267319 5.816271 5.999677 4.047436 2.083674 11 C 6.607583 3.972863 5.090403 3.777966 1.344267 12 C 4.096401 3.021110 5.802244 2.419222 1.447535 13 C 4.035581 2.884141 4.879366 1.404329 2.488508 14 C 2.848835 2.997886 5.891219 2.441212 3.846198 15 C 3.717733 3.809339 5.631863 2.953374 5.045467 16 C 1.733372 4.214883 7.179069 2.944604 4.279266 17 C 1.718069 6.317920 9.539664 4.986084 5.938760 18 C 2.539663 6.326335 8.791316 4.078907 5.341661 19 C 8.191770 11.531976 12.235166 7.952718 9.112542 20 C 3.986147 7.606791 9.483350 4.745815 6.033966 21 C 4.704414 8.679438 10.821092 6.055625 7.003096 22 C 6.078719 9.901797 11.612046 6.936533 7.901523 23 C 6.760750 10.171906 11.197736 6.738411 7.949465 24 C 6.292542 9.279716 9.911152 5.592462 7.110391 25 C 4.975521 7.966991 8.982808 4.463955 6.104059 26 C 5.264984 2.373995 3.622695 2.358612 2.976941 27 C 6.429327 3.622536 2.346878 2.646025 3.597222 28 C 7.599621 4.074954 1.344734 4.030299 4.596834 29 C 7.843145 3.614801 2.351431 4.943917 5.070043 30 C 6.923261 2.342293 3.608099 4.795640 4.648449 31 C 5.599412 1.354713 4.065252 3.684863 3.639251 32 H 8.067320 6.891107 6.626710 4.774063 3.125253 33 H 6.766892 3.347159 4.892561 4.257410 2.133256 34 H 4.128521 4.781988 5.735685 0.974172 3.236066 35 H 2.848600 2.275306 6.230487 3.357360 4.115255 36 H 2.454012 7.228628 10.618510 6.048649 6.864038 37 H 4.432424 8.683275 11.343815 6.556838 7.249551 38 H 6.777508 10.756096 12.651123 7.953399 8.739281 39 H 7.115037 9.725070 9.756107 5.781445 7.442433 40 H 4.914906 7.361435 7.990895 3.628453 5.628284 41 H 6.571789 4.511271 2.587184 2.247396 3.718470 42 H 8.877327 4.500973 2.596279 5.987312 6.031949 43 H 7.362423 2.555053 4.506449 5.765061 5.382053 44 H 4.131502 2.333042 6.145334 3.360446 2.075467 45 H 3.541353 3.867504 6.737420 2.709970 2.045605 46 H 4.208550 4.652429 5.517230 2.615171 5.169210 47 H 3.467404 4.385067 6.609635 3.938029 5.954658 48 H 4.613142 3.475258 4.914436 3.347498 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471072 6.430056 0.000000 9 N 9.126604 11.223761 7.624445 0.000000 10 C 1.320036 1.359443 5.757191 9.913628 0.000000 11 C 2.203451 1.321396 5.648780 11.281577 2.088133 12 C 2.437900 3.601952 3.345330 9.962371 3.474722 13 C 3.300942 4.375591 2.955869 9.968018 4.273119 14 C 4.630123 5.868080 2.474426 10.036911 5.726407 15 C 5.748110 6.878264 3.182454 10.375502 6.760769 16 C 4.755442 6.435868 1.302892 8.885142 6.014328 17 C 6.081175 8.070238 2.305129 7.760293 7.399296 18 C 5.278187 7.382646 1.379640 6.862141 6.585008 19 C 8.204145 10.357416 6.482196 1.159830 9.076356 20 C 5.642534 7.870152 2.463315 5.387535 6.872776 21 C 6.527314 8.778743 3.726324 4.831195 7.719644 22 C 7.234750 9.490139 4.871038 3.508660 8.321063 23 C 7.159102 9.373847 5.079614 2.595309 8.150719 24 C 6.359716 8.525768 4.247546 3.509391 7.348975 25 C 5.550393 7.734927 2.868462 4.832156 6.669604 26 C 3.994946 4.276679 4.420959 11.309305 4.591421 27 C 4.335492 4.331797 5.188048 11.483572 4.666961 28 C 5.397737 4.862277 6.539123 12.798228 5.478728 29 C 6.091545 5.321041 7.209250 13.882920 6.156701 30 C 5.855046 5.272364 6.682160 13.748312 6.099396 31 C 4.875210 4.768928 5.351399 12.526739 5.365540 32 H 2.099246 2.151316 6.390761 9.632668 1.080819 33 H 3.231603 2.148637 6.123359 12.218338 3.147733 34 H 3.263577 5.011559 1.927937 8.129928 4.385373 35 H 5.106355 6.101959 3.316544 10.930948 6.141947 36 H 6.952743 8.968086 3.347873 7.718479 8.260015 37 H 6.892585 9.098704 4.065746 5.634855 8.110334 38 H 8.053161 10.292475 5.827906 3.491085 9.109521 39 H 6.621096 8.673671 4.887692 3.492363 7.488019 40 H 5.162803 7.232228 2.525354 5.645729 6.252461 41 H 4.127779 4.409823 4.938398 10.682806 4.473096 42 H 7.027709 6.027988 8.283980 14.885498 6.964625 43 H 6.654010 5.950348 7.440820 14.657826 6.873055 44 H 3.262284 3.969338 4.037276 10.875529 4.124864 45 H 2.521354 4.195805 2.736931 9.113763 3.755215 46 H 5.644399 6.908396 3.002439 9.651976 6.641785 47 H 6.655786 7.875215 3.486598 10.576270 7.731735 48 H 6.075148 6.861185 4.184992 11.331907 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345455 1.553561 0.000000 14 C 4.760683 2.549377 1.563860 0.000000 15 C 5.838837 3.921350 2.560202 1.535514 0.000000 16 C 5.442697 2.967957 2.521246 1.506466 2.487531 17 C 7.220323 4.774725 4.810344 3.917150 4.684106 18 C 6.667100 4.355011 4.256430 3.668953 4.359847 19 C 10.327583 8.891811 8.889466 8.909643 9.277429 20 C 7.370525 5.318431 5.261457 4.931490 5.495308 21 C 8.339228 6.338331 6.492125 6.137619 6.787285 22 C 9.209734 7.409945 7.554231 7.334113 7.902723 23 C 9.212852 7.603424 7.588077 7.528293 7.942807 24 C 8.345521 6.779611 6.570050 6.589329 6.879474 25 C 7.381598 5.594364 5.322432 5.229925 5.568373 26 C 3.218258 2.512376 1.526219 2.538084 3.003632 27 C 3.604311 3.567581 2.533092 3.629269 3.682437 28 C 4.236470 4.702372 3.806423 4.779020 4.685253 29 C 4.540017 5.064188 4.350954 5.133802 5.126507 30 C 4.234080 4.383327 3.849062 4.427638 4.659268 31 C 3.577135 3.107885 2.563009 3.125079 3.625366 32 H 3.131745 4.461319 5.201032 6.635851 7.615260 33 H 1.080481 2.855222 3.537825 4.813278 5.837735 34 H 4.371095 2.654320 1.924552 2.489226 3.077224 35 H 4.873968 2.750370 2.166518 1.092136 2.154568 36 H 8.144406 5.732759 5.869371 4.953831 5.684019 37 H 8.577670 6.487552 6.781240 6.303486 7.067212 38 H 10.037526 8.262292 8.510636 8.263544 8.883173 39 H 8.598817 7.242883 6.914811 7.064629 7.216600 40 H 6.848914 5.128763 4.619416 4.608406 4.789673 41 H 3.909996 3.807477 2.725250 3.871179 3.833233 42 H 5.363540 6.108752 5.433806 6.185485 6.094430 43 H 4.889631 5.066409 4.698339 5.102189 5.372338 44 H 2.734618 1.090390 2.190282 2.808460 4.227281 45 H 3.309234 1.090326 2.180529 2.761526 4.198280 46 H 6.021913 4.220152 2.781449 2.169406 1.092019 47 H 6.795414 4.715573 3.510935 2.171637 1.092362 48 H 5.800454 4.242458 2.824761 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716959 3.034815 2.503556 3.719630 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202777 4.266843 1.435479 2.792227 24 C 5.538428 4.939307 3.764781 2.453884 2.420967 25 C 4.155796 3.756607 2.486834 3.720234 1.399825 26 C 3.866636 6.243162 5.748857 10.259906 6.750087 27 C 4.882331 7.241226 6.555604 10.499984 7.365002 28 C 6.138016 8.535043 7.909635 11.835973 8.746548 29 C 6.585710 8.991336 8.551655 12.881145 9.539875 30 C 5.874078 8.213814 7.955395 12.695042 9.080204 31 C 4.527638 6.847973 6.598200 11.452089 7.747496 32 H 6.810098 8.017882 7.115236 8.890653 7.194243 33 H 5.698032 7.609711 7.193098 11.233205 8.048761 34 H 2.454474 4.196853 3.177051 7.072821 3.773556 35 H 2.120030 4.267154 4.329062 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611322 2.939977 37 H 4.822897 2.753585 2.729186 4.584796 2.161083 38 H 6.859610 5.077238 4.648684 2.675222 3.403700 39 H 6.179888 5.875671 4.633388 2.675751 3.403951 40 H 3.778462 4.022943 2.686422 4.593757 2.150866 41 H 4.904320 7.144037 6.284344 9.742312 6.906708 42 H 7.650924 10.059157 9.629518 13.899874 10.611805 43 H 6.517582 8.772659 8.654723 13.586563 9.854592 44 H 3.356922 5.096213 4.951632 9.788381 6.059763 45 H 2.578859 3.930248 3.508492 8.030212 4.422999 46 H 2.771845 4.806170 4.202776 8.590975 5.103263 47 H 2.697496 4.501154 4.416763 9.468424 5.611689 48 H 3.440342 5.716543 5.412662 10.250100 6.538720 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006310 9.043035 8.998962 7.905692 6.703366 27 C 8.679773 9.582244 9.339091 8.133343 7.057963 28 C 10.062974 10.965583 10.699705 9.473846 8.422841 29 C 10.818796 11.821086 11.682113 10.511749 9.379261 30 C 10.293917 11.396714 11.420308 10.344049 9.121988 31 C 8.937345 10.064545 10.148256 9.122587 7.868155 32 H 7.952035 8.385292 8.109606 7.361033 6.873132 33 H 9.046244 10.004211 10.065956 9.180716 8.133534 34 H 5.092800 5.979286 5.819168 4.709997 3.527841 35 H 6.793349 8.061475 8.385840 7.534763 6.162479 36 H 2.942578 4.261898 5.272325 5.281332 4.281174 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240184 9.027733 8.652634 7.394140 6.420587 42 H 11.896818 12.887974 12.721020 11.531024 10.420446 43 H 11.021269 12.176235 12.283213 11.253321 9.998531 44 H 6.997118 8.149452 8.469828 7.717772 6.493593 45 H 5.341384 6.428995 6.724714 6.024224 4.851306 46 H 6.461992 7.449126 7.319544 6.159827 4.928350 47 H 6.817018 7.974531 8.117422 7.144885 5.828556 48 H 7.844307 8.946471 8.938421 7.825020 6.542908 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561922 5.495498 6.274110 7.041935 7.094929 33 H 3.048138 3.539573 3.914427 3.897671 3.446134 34 H 3.196837 3.609066 4.993439 5.876958 5.635022 35 H 2.758250 4.039956 4.998500 5.055462 4.099255 36 H 7.296793 8.316404 9.605176 10.031078 9.209063 37 H 8.304761 9.118909 10.487690 11.129103 10.479901 38 H 10.014353 10.598365 11.982568 12.807924 12.337830 39 H 8.132904 8.176157 9.463669 10.594405 10.568306 40 H 5.898913 6.138728 7.481907 8.487265 8.321024 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751989 3.992007 4.927434 4.986590 4.058079 45 H 3.461333 4.469250 5.690132 6.121477 5.430691 46 H 3.332367 3.678451 4.770899 5.476436 5.248625 47 H 4.010330 4.743112 5.667000 5.990328 5.425994 48 H 2.668834 3.205872 3.956872 4.271320 3.876157 31 32 33 34 35 31 C 0.000000 32 H 6.402688 0.000000 33 H 2.984569 4.162574 0.000000 34 H 4.434894 5.021165 4.936253 0.000000 35 H 2.823618 7.125724 4.719638 3.491902 0.000000 36 H 7.845589 8.831641 8.538829 5.237017 5.212245 37 H 9.101214 8.409836 9.218392 5.623266 6.806147 38 H 10.991047 9.131613 10.836214 7.000004 8.928292 39 H 9.423259 7.409035 9.460377 4.996437 8.072328 40 H 7.125166 6.520594 7.560808 2.753173 5.623834 41 H 3.366997 5.156414 4.121495 3.169296 4.522482 42 H 3.386794 7.800789 4.659701 6.930344 6.062785 43 H 2.135572 7.887666 3.963405 6.556609 4.571932 44 H 2.820927 5.160792 2.697731 3.633228 2.563466 45 H 4.113565 4.604313 3.797371 2.539283 3.069947 46 H 4.259114 7.388517 6.178321 2.649082 3.061377 47 H 4.433048 8.585716 6.758484 3.890609 2.512758 48 H 3.077183 7.833863 5.640292 3.743944 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726922 2.457520 0.000000 39 H 6.291717 4.957230 4.303252 0.000000 40 H 4.747338 4.297981 4.956501 2.472231 0.000000 41 H 8.219775 8.790839 10.066166 7.334453 5.456637 42 H 11.095010 12.212177 13.879311 11.572936 9.508758 43 H 9.718836 11.123529 13.085566 11.529996 9.239121 44 H 5.986366 7.000437 8.945711 8.242429 6.075863 45 H 4.835824 5.446897 7.241064 6.598849 4.560839 46 H 5.817041 6.899471 8.476113 6.381095 4.040953 47 H 5.393125 7.007478 8.908422 7.555918 5.157716 48 H 6.714356 8.125951 9.937006 8.086135 5.700470 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474770 5.983512 4.537926 0.000000 45 H 4.538611 7.176632 6.087116 1.772036 0.000000 46 H 3.518026 6.436378 6.083100 4.762110 4.410770 47 H 4.911945 6.909859 6.006490 4.907691 4.852656 48 H 3.563803 5.172618 4.574439 4.424436 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729770 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 3126.4899657211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475100779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000064 0.000014 -0.000002 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3636 726. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 0.000001813 0.000001190 2 9 0.000000396 0.000001836 0.000001255 3 9 -0.000001531 -0.000000456 -0.000000648 4 8 -0.000000475 -0.000000282 -0.000000320 5 7 0.000001531 -0.000000477 0.000000183 6 7 0.000001556 -0.000001147 -0.000000427 7 7 0.000002208 -0.000001302 -0.000000307 8 7 -0.000000262 0.000000343 0.000000118 9 7 -0.000000024 -0.000003131 -0.000001881 10 6 0.000001984 -0.000001697 -0.000000555 11 6 0.000001699 -0.000000524 0.000000153 12 6 0.000001047 0.000000397 0.000000449 13 6 -0.000000062 0.000000357 0.000000260 14 6 -0.000000507 0.000001277 0.000000606 15 6 -0.000001667 0.000001313 0.000000453 16 6 -0.000000364 0.000001150 0.000000563 17 6 0.000000163 0.000001179 0.000000767 18 6 -0.000000098 0.000000376 0.000000302 19 6 -0.000000346 -0.000002431 -0.000001819 20 6 -0.000000014 -0.000000358 -0.000000273 21 6 0.000000468 -0.000000429 -0.000000070 22 6 0.000000530 -0.000001153 -0.000000629 23 6 -0.000000003 -0.000001805 -0.000001089 24 6 -0.000000577 -0.000001745 -0.000001062 25 6 -0.000000583 -0.000000977 -0.000000766 26 6 -0.000000338 0.000000563 0.000000299 27 6 -0.000000866 0.000000002 -0.000000166 28 6 -0.000000982 0.000000119 -0.000000236 29 6 -0.000000775 0.000000802 0.000000328 30 6 -0.000000320 0.000001391 0.000000783 31 6 -0.000000066 0.000001259 0.000000738 32 1 0.000002232 -0.000002367 -0.000000921 33 1 0.000001680 0.000000020 0.000000404 34 1 -0.000000411 -0.000000327 -0.000000306 35 1 -0.000000231 0.000001765 0.000001053 36 1 0.000000404 0.000001375 0.000000953 37 1 0.000000876 0.000000062 0.000000259 38 1 0.000000815 -0.000001187 -0.000000552 39 1 -0.000001013 -0.000002186 -0.000001633 40 1 -0.000000967 -0.000000945 -0.000000831 41 1 -0.000001043 -0.000000541 -0.000000594 42 1 -0.000000948 0.000000863 0.000000294 43 1 -0.000000065 0.000001912 0.000001175 44 1 0.000001344 0.000000866 0.000000897 45 1 0.000001221 0.000000233 0.000000410 46 1 -0.000001963 0.000000792 0.000000014 47 1 -0.000001957 0.000001883 0.000000691 48 1 -0.000001853 0.000001519 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000224 RMS 0.000000035 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 170 171 172 173 174 175 176 177 178 179 180 181 182 183 DE= -2.04D-10 DEPred=-2.67D-10 R= 7.63D-01 Trust test= 7.63D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00029 0.00224 0.00367 0.00391 Eigenvalues --- 0.00436 0.00532 0.00715 0.00759 0.00974 Eigenvalues --- 0.01079 0.01366 0.01634 0.01659 0.01762 Eigenvalues --- 0.01802 0.01841 0.01966 0.01982 0.02049 Eigenvalues --- 0.02147 0.02158 0.02169 0.02208 0.02223 Eigenvalues --- 0.02244 0.02284 0.02400 0.02424 0.02478 Eigenvalues --- 0.02707 0.02891 0.03174 0.03413 0.04120 Eigenvalues --- 0.04571 0.04733 0.04850 0.05021 0.05188 Eigenvalues --- 0.05403 0.05520 0.05682 0.06033 0.06692 Eigenvalues --- 0.07021 0.08130 0.08345 0.08446 0.09438 Eigenvalues --- 0.11499 0.12485 0.12841 0.13557 0.13788 Eigenvalues --- 0.14347 0.14654 0.15038 0.15220 0.15419 Eigenvalues --- 0.15496 0.15714 0.15843 0.15908 0.16376 Eigenvalues --- 0.16717 0.17213 0.17365 0.18681 0.19614 Eigenvalues --- 0.20012 0.20083 0.20952 0.21436 0.21941 Eigenvalues --- 0.22346 0.22355 0.22848 0.23406 0.23760 Eigenvalues --- 0.24503 0.24905 0.25668 0.26563 0.26740 Eigenvalues --- 0.27677 0.27878 0.28555 0.29706 0.29905 Eigenvalues --- 0.31276 0.32257 0.32650 0.33203 0.33797 Eigenvalues --- 0.34162 0.34268 0.34362 0.34698 0.35047 Eigenvalues --- 0.35147 0.35395 0.35474 0.35480 0.35642 Eigenvalues --- 0.35732 0.35781 0.36212 0.36385 0.36568 Eigenvalues --- 0.37393 0.37788 0.38173 0.39269 0.39825 Eigenvalues --- 0.40433 0.41094 0.41589 0.42303 0.43827 Eigenvalues --- 0.44022 0.44967 0.45933 0.46353 0.46757 Eigenvalues --- 0.47956 0.48202 0.48546 0.49174 0.49624 Eigenvalues --- 0.50320 0.51691 0.52561 0.53325 0.58952 Eigenvalues --- 0.61247 0.63164 1.26002 Eigenvalue 1 is 1.40D-10 Eigenvector: D68 D70 D66 D62 A84 1 0.24339 -0.22252 0.22227 0.20289 -0.19774 D64 D60 D61 D59 D29 1 0.19570 0.18187 0.18164 0.16704 0.15207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 183 182 181 180 179 RFO step: Lambda=-9.56111953D-13. DidBck=T Rises=F RFO-DIIS coefs: -0.00844 0.01183 0.05775 0.01708 0.92178 Iteration 1 RMS(Cart)= 0.00004057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00001 0.00001 1.84093 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.117596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927194 6.676587 2 9 0 -2.008214 10.811986 2.835830 3 9 0 2.410620 9.471210 -0.001274 4 8 0 1.072964 8.393553 4.469770 5 7 0 1.117583 11.168624 5.085067 6 7 0 2.150478 10.905371 5.917310 7 7 0 2.702127 12.547836 4.464187 8 7 0 -0.511200 7.358208 6.485990 9 7 0 3.789622 4.282886 11.979399 10 6 0 3.071556 11.756981 5.506374 11 6 0 1.466717 12.143118 4.227442 12 6 0 -0.104983 10.395889 5.144864 13 6 0 -0.064656 9.168939 4.192748 14 6 0 -1.365138 8.318993 4.371640 15 6 0 -1.373279 7.103722 3.433100 16 6 0 -1.499142 7.858944 5.799869 17 6 0 -2.209212 7.235543 8.040119 18 6 0 -0.890814 7.007256 7.765101 19 6 0 2.997920 4.745214 11.268999 20 6 0 0.109863 6.429484 8.681364 21 6 0 -0.108327 6.399053 10.064146 22 6 0 0.832870 5.844409 10.916436 23 6 0 2.017680 5.317059 10.389953 24 6 0 2.251554 5.349836 9.010917 25 6 0 1.300918 5.903305 8.167522 26 6 0 0.061703 9.652653 2.750738 27 6 0 1.187182 9.326291 1.996233 28 6 0 1.312078 9.800880 0.700748 29 6 0 0.351354 10.601368 0.105469 30 6 0 -0.777143 10.933153 0.846829 31 6 0 -0.900398 10.457892 2.141131 32 1 0 4.041907 11.813948 5.978964 33 1 0 0.798914 12.522175 3.467316 34 1 0 0.906295 7.948005 5.319904 35 1 0 -2.219953 8.956340 4.135337 36 1 0 -2.757703 7.021835 8.945324 37 1 0 -1.011585 6.826191 10.485601 38 1 0 0.658271 5.826305 11.985994 39 1 0 3.170443 4.941514 8.606034 40 1 0 1.475874 5.925058 7.098392 41 1 0 1.960852 8.706605 2.429080 42 1 0 0.483663 10.955223 -0.909677 43 1 0 -1.560767 11.556316 0.432898 44 1 0 -0.945926 11.045300 4.899850 45 1 0 -0.211050 10.061021 6.177058 46 1 0 -0.493720 6.482362 3.614188 47 1 0 -2.269554 6.501864 3.599574 48 1 0 -1.364715 7.426098 2.389514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727872 5.419680 0.000000 4 O 4.649593 4.244083 4.789666 0.000000 5 N 5.471362 3.867410 5.515798 2.842816 0.000000 6 N 5.991685 5.176771 6.095419 3.092837 1.352332 7 N 7.660175 5.277502 5.430557 4.462317 2.190547 8 N 2.553207 5.243406 7.422022 2.765259 4.374333 9 N 9.348973 12.643136 13.128476 8.981778 10.103712 10 C 7.267338 5.816260 5.999648 4.047415 2.083669 11 C 6.607604 3.972863 5.090392 3.777963 1.344267 12 C 4.096419 3.021103 5.802244 2.419228 1.447537 13 C 4.035586 2.884137 4.879363 1.404331 2.488506 14 C 2.848837 2.997878 5.891207 2.441215 3.846203 15 C 3.717722 3.809343 5.631857 2.953380 5.045475 16 C 1.733372 4.214871 7.179060 2.944606 4.279273 17 C 1.718067 6.317909 9.539657 4.986087 5.938773 18 C 2.539661 6.326316 8.791310 4.078904 5.341650 19 C 8.191769 11.531931 12.235155 7.952694 9.112457 20 C 3.986146 7.606763 9.483342 4.745804 6.033929 21 C 4.704411 8.679406 10.821086 6.055619 7.003062 22 C 6.078715 9.901756 11.612036 6.936518 7.901468 23 C 6.760748 10.171864 11.197721 6.738388 7.949390 24 C 6.292542 9.279677 9.911136 5.592433 7.110309 25 C 4.975522 7.966960 8.982795 4.463930 6.103993 26 C 5.264983 2.373994 3.622693 2.358613 2.976935 27 C 6.429324 3.622535 2.346878 2.646022 3.597212 28 C 7.599613 4.074953 1.344735 4.030294 4.596826 29 C 7.843136 3.614802 2.351431 4.943914 5.070038 30 C 6.923252 2.342294 3.608100 4.795640 4.648451 31 C 5.599403 1.354712 4.065253 3.684863 3.639251 32 H 8.067337 6.891095 6.626671 4.774034 3.125247 33 H 6.766909 3.347161 4.892556 4.257410 2.133253 34 H 4.128520 4.781984 5.735685 0.974176 3.236074 35 H 2.848601 2.275297 6.230477 3.357362 4.115256 36 H 2.454008 7.228616 10.618503 6.048653 6.864057 37 H 4.432424 8.683250 11.343816 6.556844 7.249542 38 H 6.777502 10.756052 12.651113 7.953387 8.739230 39 H 7.115037 9.725029 9.756087 5.781407 7.442335 40 H 4.914910 7.361411 7.990882 3.628423 5.628218 41 H 6.571786 4.511270 2.587186 2.247390 3.718455 42 H 8.877319 4.500976 2.596277 5.987309 6.031944 43 H 7.362415 2.555057 4.506450 5.765063 5.382057 44 H 4.131519 2.333039 6.145338 3.360454 2.075472 45 H 3.541382 3.867499 6.737419 2.709977 2.045603 46 H 4.208526 4.652437 5.517242 2.615180 5.169220 47 H 3.467389 4.385060 6.609626 3.938040 5.954665 48 H 4.613139 3.475273 4.914418 3.347494 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261322 0.000000 8 N 4.471050 6.430039 0.000000 9 N 9.126501 11.223656 7.624448 0.000000 10 C 1.320035 1.359442 5.757169 9.913515 0.000000 11 C 2.203452 1.321394 5.648766 11.281488 2.088127 12 C 2.437898 3.601953 3.345316 9.962310 3.474717 13 C 3.300928 4.375582 2.955860 9.967994 4.273102 14 C 4.630119 5.868076 2.474428 10.036917 5.726398 15 C 5.748104 6.878260 3.182465 10.375543 6.760758 16 C 4.755443 6.435870 1.302892 8.885145 6.014326 17 C 6.081189 8.070254 2.305127 7.760291 7.399310 18 C 5.278171 7.382635 1.379638 6.862141 6.584992 19 C 8.204039 10.357310 6.482194 1.159830 9.076241 20 C 5.642487 7.870111 2.463314 5.387536 6.872729 21 C 6.527277 8.778708 3.726323 4.831186 7.719607 22 C 7.234686 9.490077 4.871033 3.508650 8.320997 23 C 7.159008 9.373756 5.079611 2.595310 8.150619 24 C 6.359606 8.525666 4.247543 3.509404 7.348860 25 C 5.550304 7.734848 2.868460 4.832164 6.669512 26 C 3.994929 4.276661 4.420951 11.309286 4.591398 27 C 4.335467 4.331768 5.188041 11.483564 4.666927 28 C 5.397716 4.862251 6.539114 12.798221 5.478698 29 C 6.091532 5.321024 7.209240 13.882907 6.156680 30 C 5.855042 5.272362 6.682148 13.748291 6.099388 31 C 4.875203 4.768925 5.351384 12.526711 5.365530 32 H 2.099243 2.151314 6.390734 9.632537 1.080818 33 H 3.231602 2.148634 6.123345 12.218256 3.147726 34 H 3.263571 5.011558 1.927929 8.129917 4.385365 35 H 5.106351 6.101955 3.316539 10.930941 6.141938 36 H 6.952766 8.968111 3.347872 7.718479 8.260039 37 H 6.892578 9.098698 4.065749 5.634839 8.110329 38 H 8.053106 10.292420 5.827901 3.491067 9.109465 39 H 6.620963 8.673544 4.887688 3.492386 7.487875 40 H 5.162709 7.232145 2.525355 5.645741 6.252364 41 H 4.127745 4.409785 4.938394 10.682803 4.473052 42 H 7.027695 6.027969 8.283970 14.885487 6.964604 43 H 6.654010 5.950351 7.440808 14.657801 6.873052 44 H 3.262288 3.969346 4.037261 10.875462 4.124866 45 H 2.521351 4.195804 2.736919 9.113692 3.755210 46 H 5.644392 6.908394 3.002442 9.652019 6.641774 47 H 6.655783 7.875211 3.486622 10.576339 7.731726 48 H 6.075135 6.861171 4.184999 11.331940 6.939154 11 12 13 14 15 11 C 0.000000 12 C 2.522838 0.000000 13 C 3.345452 1.553563 0.000000 14 C 4.760685 2.549385 1.563862 0.000000 15 C 5.838841 3.921361 2.560211 1.535515 0.000000 16 C 5.442701 2.967962 2.521245 1.506467 2.487529 17 C 7.220336 4.774732 4.810344 3.917150 4.684099 18 C 6.667088 4.354998 4.256421 3.668953 4.359853 19 C 10.327492 8.891747 8.889434 8.909643 9.277460 20 C 7.370487 5.318398 5.261439 4.931490 5.495324 21 C 8.339193 6.338299 6.492109 6.137619 6.787299 22 C 9.209676 7.409897 7.554206 7.334110 7.902739 23 C 9.212772 7.603365 7.588046 7.528290 7.942832 24 C 8.345435 6.779549 6.570017 6.589328 6.879504 25 C 7.381530 5.594312 5.322404 5.229926 5.568401 26 C 3.218250 2.512374 1.526217 2.538079 3.003638 27 C 3.604295 3.567577 2.533088 3.629262 3.682440 28 C 4.236456 4.702368 3.806417 4.779008 4.685248 29 C 4.540010 5.064185 4.350950 5.133789 5.126501 30 C 4.234084 4.383328 3.849060 4.427625 4.659261 31 C 3.577137 3.107884 2.563005 3.125066 3.625363 32 H 3.131739 4.461313 5.201010 6.635838 7.615242 33 H 1.080480 2.855222 3.537824 4.813280 5.837742 34 H 4.371100 2.654328 1.924553 2.489226 3.077223 35 H 4.873969 2.750372 2.166518 1.092135 2.154573 36 H 8.144426 5.732770 5.869373 4.953831 5.684008 37 H 8.577660 6.487538 6.781235 6.303490 7.067222 38 H 10.037472 8.262246 8.510612 8.263539 8.883186 39 H 8.598712 7.242812 6.914773 7.064627 7.216634 40 H 6.848847 5.128714 4.619390 4.608411 4.789707 41 H 3.909974 3.807471 2.725245 3.871174 3.833239 42 H 5.363532 6.108750 5.433802 6.185473 6.094424 43 H 4.889638 5.066412 4.698339 5.102178 5.372332 44 H 2.734627 1.090391 2.190288 2.808469 4.227295 45 H 3.309234 1.090326 2.180534 2.761542 4.198297 46 H 6.021922 4.220163 2.781460 2.169404 1.092019 47 H 6.795416 4.715582 3.510943 2.171638 1.092362 48 H 5.800453 4.242468 2.824766 2.173956 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613746 5.702314 0.000000 20 C 3.596563 2.537526 1.474691 4.227706 0.000000 21 C 4.716959 3.034818 2.503558 3.719627 1.400221 22 C 5.972930 4.411657 3.775475 2.453563 2.420867 23 C 6.316493 5.202780 4.266843 1.435479 2.792226 24 C 5.538427 4.939309 3.764781 2.453888 2.420968 25 C 4.155796 3.756608 2.486834 3.720235 1.399825 26 C 3.866630 6.243159 5.748848 10.259878 6.750071 27 C 4.882325 7.241221 6.555596 10.499963 7.364990 28 C 6.138006 8.535034 7.909625 11.835952 8.746534 29 C 6.585698 8.991326 8.551643 12.881120 9.539859 30 C 5.874066 8.213804 7.955381 12.695012 9.080185 31 C 4.527625 6.847962 6.598183 11.452054 7.747473 32 H 6.810093 8.017896 7.115217 8.890522 7.194191 33 H 5.698034 7.609720 7.193085 11.233121 8.048725 34 H 2.454471 4.196851 3.177043 7.072800 3.773542 35 H 2.120027 4.267151 4.329056 9.790246 5.699071 36 H 3.489786 1.079772 2.208712 6.611329 2.939981 37 H 4.822901 2.753591 2.729192 4.584791 2.161086 38 H 6.859606 5.077238 4.648682 2.675219 3.403698 39 H 6.179886 5.875672 4.633387 2.675758 3.403951 40 H 3.778465 4.022945 2.686423 4.593759 2.150868 41 H 4.904316 7.144034 6.284339 9.742295 6.906700 42 H 7.650913 10.059147 9.629507 13.899850 10.611791 43 H 6.517572 8.772649 8.654709 13.586531 9.854573 44 H 3.356926 5.096218 4.951617 9.788313 6.059728 45 H 2.578875 3.930264 3.508482 8.030141 4.422962 46 H 2.771833 4.806149 4.202771 8.591006 5.103272 47 H 2.697499 4.501151 4.416782 9.468484 5.611725 48 H 3.440342 5.716540 5.412666 10.250122 6.538731 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407647 1.399663 0.000000 24 C 2.789119 2.426576 1.399111 0.000000 25 C 2.414315 2.789098 2.407619 1.386128 0.000000 26 C 8.006294 9.043011 8.998934 7.905664 6.703344 27 C 8.679762 9.582226 9.339068 8.133319 7.057944 28 C 10.062961 10.965564 10.699683 9.473823 8.422822 29 C 10.818780 11.821063 11.682087 10.511725 9.379241 30 C 10.293896 11.396686 11.420278 10.344021 9.121966 31 C 8.937321 10.064513 10.148221 9.122554 7.868128 32 H 7.951996 8.385222 8.109494 7.360901 6.873028 33 H 9.046207 10.004154 10.065882 9.180639 8.133473 34 H 5.092792 5.979271 5.819145 4.709966 3.527812 35 H 6.793339 8.061461 8.385828 7.534755 6.162473 36 H 2.942586 4.261905 5.272333 5.281339 4.281179 37 H 1.084411 2.133431 3.385715 3.873292 3.401894 38 H 2.146908 1.083867 2.157469 3.408322 3.872939 39 H 3.873092 3.408435 2.156911 1.083981 2.147663 40 H 3.395594 3.872650 3.390810 2.142502 1.083569 41 H 8.240178 9.027720 8.652615 7.394119 6.420571 42 H 11.896802 12.887952 12.720995 11.531001 10.420428 43 H 11.021246 12.176204 12.283182 11.253293 9.998509 44 H 6.997080 8.149398 8.469766 7.717711 6.493544 45 H 5.341349 6.428942 6.724648 6.024155 4.851247 46 H 6.461999 7.449138 7.319567 6.159857 4.928376 47 H 6.817049 7.974569 8.117474 7.144944 5.828610 48 H 7.844317 8.946481 8.938438 7.825040 6.542926 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405799 1.385321 0.000000 29 C 2.825138 2.428872 1.384965 0.000000 30 C 2.442993 2.785984 2.380803 1.390396 0.000000 31 C 1.394872 2.378972 2.720555 2.394032 1.384299 32 H 5.561894 5.495457 6.274072 7.041909 7.094918 33 H 3.048134 3.539564 3.914420 3.897669 3.446143 34 H 3.196838 3.609066 4.993437 5.876957 5.635022 35 H 2.758246 4.039950 4.998489 5.055450 4.099241 36 H 7.296790 8.316399 9.605167 10.031068 9.209053 37 H 8.304754 9.118906 10.487685 11.129093 10.479887 38 H 10.014329 10.598348 11.982550 12.807900 12.337800 39 H 8.132871 8.176128 9.463642 10.594377 10.568275 40 H 5.898893 6.138710 7.481890 8.487249 8.321006 41 H 2.145982 1.081634 2.146037 3.402907 3.867512 42 H 3.908117 3.404801 2.147614 1.083162 2.162274 43 H 3.410092 3.868882 3.377356 2.162254 1.083392 44 H 2.751992 3.992009 4.927436 4.986592 4.058084 45 H 3.461332 4.469248 5.690128 6.121475 5.430692 46 H 3.332384 3.678470 4.770911 5.476446 5.248632 47 H 4.010331 4.743112 5.666991 5.990314 5.425976 48 H 2.668839 3.205866 3.956859 4.271310 3.876151 31 32 33 34 35 31 C 0.000000 32 H 6.402674 0.000000 33 H 2.984576 4.162567 0.000000 34 H 4.434892 5.021149 4.936258 0.000000 35 H 2.823604 7.125713 4.719639 3.491900 0.000000 36 H 7.845579 8.831667 8.538843 5.237016 5.212241 37 H 9.101198 8.409833 9.218377 5.623269 6.806141 38 H 10.991013 9.131554 10.836158 6.999992 8.928276 39 H 9.423224 7.408866 9.460285 4.996399 8.072319 40 H 7.125145 6.520481 7.560750 2.753135 5.623833 41 H 3.366997 5.156360 4.121481 3.169295 4.522478 42 H 3.386797 7.800762 4.659698 6.930343 6.062775 43 H 2.135576 7.887661 3.963417 6.556610 4.571920 44 H 2.820931 5.160793 2.697736 3.633236 2.563471 45 H 4.113564 4.604307 3.797368 2.539293 3.069957 46 H 4.259122 7.388497 6.178334 2.649079 3.061379 47 H 4.433035 8.585702 6.758486 3.890614 2.512758 48 H 3.077183 7.833834 5.640297 3.743937 2.474059 36 37 38 39 40 36 H 0.000000 37 H 2.336592 0.000000 38 H 4.726928 2.457512 0.000000 39 H 6.291722 4.957231 4.303254 0.000000 40 H 4.747341 4.297986 4.956499 2.472228 0.000000 41 H 8.219772 8.790841 10.066154 7.334425 5.456619 42 H 11.095000 12.212168 13.879287 11.572909 9.508744 43 H 9.718825 11.123513 13.085534 11.529966 9.239105 44 H 5.986373 7.000415 8.945658 8.242360 6.075820 45 H 4.835844 5.446883 7.241014 6.598771 4.560785 46 H 5.817015 6.899473 8.476122 6.381131 4.040986 47 H 5.393116 7.007499 8.908456 7.555985 5.157777 48 H 6.714350 8.125960 9.937014 8.086158 5.700491 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950494 2.518634 0.000000 44 H 4.474769 5.983514 4.537932 0.000000 45 H 4.538605 7.176631 6.087119 1.772035 0.000000 46 H 3.518048 6.436389 6.083108 4.762124 4.410782 47 H 4.911952 6.909845 6.006471 4.907700 4.852675 48 H 3.563798 5.172609 4.574437 4.424454 4.755970 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729777 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4930251479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4505694255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000036 -0.000014 0.000018 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3675 3562. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3675 3562. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000819 0.000001293 -0.000000332 2 9 -0.000000537 0.000001691 0.000001260 3 9 -0.000001723 -0.000000112 -0.000000132 4 8 -0.000002650 -0.000001171 0.000003008 5 7 -0.000000499 -0.000002483 0.000000004 6 7 0.000000937 0.000001008 -0.000001179 7 7 0.000003181 -0.000001433 0.000000984 8 7 0.000000458 0.000000654 -0.000001267 9 7 0.000000245 -0.000002915 -0.000002681 10 6 0.000005843 -0.000002259 0.000000718 11 6 -0.000000947 -0.000000993 -0.000000494 12 6 0.000001549 0.000000306 0.000000271 13 6 -0.000000607 -0.000000354 0.000000247 14 6 -0.000000013 0.000000998 0.000002646 15 6 -0.000001061 0.000002690 0.000000442 16 6 -0.000000454 0.000001933 0.000001400 17 6 0.000000718 0.000001873 0.000001702 18 6 -0.000000510 -0.000000562 0.000001316 19 6 -0.000001243 -0.000002665 -0.000001176 20 6 -0.000000032 -0.000000345 -0.000000247 21 6 -0.000000827 0.000000065 -0.000001776 22 6 0.000002984 -0.000002692 0.000000197 23 6 -0.000000481 -0.000001104 -0.000000029 24 6 -0.000000311 -0.000001697 -0.000000141 25 6 -0.000001309 -0.000001352 -0.000001805 26 6 -0.000001041 0.000000087 0.000000787 27 6 -0.000000145 -0.000000481 -0.000000349 28 6 -0.000000702 0.000000587 -0.000002007 29 6 -0.000001451 0.000000536 0.000000329 30 6 0.000000494 0.000001348 0.000001939 31 6 0.000001128 0.000002682 -0.000001557 32 1 0.000002743 -0.000002094 -0.000000735 33 1 0.000000950 0.000000553 -0.000000399 34 1 0.000000455 0.000001614 -0.000003248 35 1 -0.000000472 0.000001605 0.000000410 36 1 0.000000729 0.000001561 0.000001376 37 1 0.000000753 0.000000315 -0.000000260 38 1 0.000001139 -0.000001266 -0.000000492 39 1 -0.000000774 -0.000002453 -0.000001746 40 1 -0.000001128 -0.000000596 -0.000000462 41 1 -0.000001208 -0.000000557 -0.000000747 42 1 -0.000001193 0.000000615 0.000000694 43 1 0.000000163 0.000001580 0.000001387 44 1 0.000002314 0.000000249 0.000000570 45 1 0.000001107 -0.000000254 0.000000409 46 1 -0.000001982 0.000000553 -0.000000182 47 1 -0.000001884 0.000001965 0.000000803 48 1 -0.000001892 0.000001475 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000001438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003605 RMS 0.000000639 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 DE= 1.09D-10 DEPred=-9.12D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00140 0.00244 0.00337 0.00488 Eigenvalues --- 0.00654 0.00731 0.00873 0.01036 0.01102 Eigenvalues --- 0.01417 0.01631 0.01688 0.01715 0.01873 Eigenvalues --- 0.01883 0.01944 0.02034 0.02053 0.02130 Eigenvalues --- 0.02157 0.02207 0.02241 0.02247 0.02282 Eigenvalues --- 0.02338 0.02386 0.02445 0.02525 0.02579 Eigenvalues --- 0.02671 0.03150 0.03419 0.03946 0.04414 Eigenvalues --- 0.04736 0.04777 0.05021 0.05072 0.05233 Eigenvalues --- 0.05419 0.05576 0.05665 0.06067 0.06451 Eigenvalues --- 0.07709 0.07849 0.08261 0.08875 0.09998 Eigenvalues --- 0.11690 0.12573 0.13305 0.13400 0.13812 Eigenvalues --- 0.14364 0.14753 0.15167 0.15244 0.15495 Eigenvalues --- 0.15607 0.15734 0.15890 0.15974 0.16301 Eigenvalues --- 0.16691 0.17483 0.18041 0.19370 0.19735 Eigenvalues --- 0.20214 0.20479 0.21124 0.21396 0.21934 Eigenvalues --- 0.22162 0.22273 0.23098 0.23615 0.23711 Eigenvalues --- 0.24652 0.24927 0.26101 0.26557 0.27419 Eigenvalues --- 0.27792 0.28145 0.28921 0.29958 0.30036 Eigenvalues --- 0.31769 0.32716 0.32989 0.33246 0.33923 Eigenvalues --- 0.34160 0.34385 0.34707 0.34788 0.35118 Eigenvalues --- 0.35181 0.35355 0.35520 0.35613 0.35652 Eigenvalues --- 0.35715 0.35914 0.36105 0.36592 0.36814 Eigenvalues --- 0.37184 0.37502 0.38074 0.39942 0.40369 Eigenvalues --- 0.40806 0.41193 0.42593 0.43184 0.43983 Eigenvalues --- 0.44634 0.44979 0.46180 0.46609 0.47415 Eigenvalues --- 0.48001 0.48908 0.49330 0.49581 0.50468 Eigenvalues --- 0.50767 0.51550 0.52549 0.53473 0.58418 Eigenvalues --- 0.60855 0.65233 1.26483 Eigenvalue 1 is 6.95D-10 Eigenvector: D6 D5 D7 D31 D107 1 0.25593 0.25388 0.20180 0.17548 0.17302 D32 D30 D37 D38 D66 1 0.17153 0.16389 0.16288 0.15893 -0.15523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 184 183 182 181 180 RFO step: Lambda=-1.83340045D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02190 0.86184 0.12476 -0.01351 0.00500 Iteration 1 RMS(Cart)= 0.00005611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 -0.00001 2.65379 R6 1.84093 0.00000 -0.00001 0.00000 -0.00001 1.84091 R7 2.55554 0.00000 0.00000 -0.00001 -0.00001 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73545 0.00000 0.00000 0.00000 -0.00001 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49707 0.00000 0.00000 0.00000 0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 -0.00001 -0.00001 2.06041 R21 2.95527 0.00000 0.00000 0.00000 -0.00001 2.95526 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00001 0.00000 2.71267 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00001 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 -0.00001 -0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64393 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 -0.00001 0.00000 2.63377 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63592 R45 2.61788 0.00000 0.00000 0.00000 0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61721 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 0.00000 0.00000 -0.00001 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 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0.00000 0.00727 D86 3.13919 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 -0.00001 -0.00001 -3.11595 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01596 D89 3.13809 0.00000 0.00000 0.00001 0.00001 3.13809 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00001 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 -0.00001 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 -0.00001 0.00001 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13845 D100 0.00332 0.00000 -0.00001 0.00001 0.00000 0.00332 D101 -3.10956 0.00000 0.00001 0.00002 0.00003 -3.10953 D102 0.02704 0.00000 0.00001 0.00001 0.00002 0.02706 D103 0.00171 0.00000 0.00000 0.00003 0.00003 0.00174 D104 3.13831 0.00000 0.00000 0.00002 0.00002 3.13833 D105 -0.02228 0.00000 -0.00002 -0.00004 -0.00006 -0.02234 D106 3.10857 0.00000 -0.00001 -0.00003 -0.00004 3.10854 D107 -3.13279 0.00000 -0.00001 -0.00005 -0.00006 -3.13285 D108 -0.00193 0.00000 0.00000 -0.00004 -0.00003 -0.00197 D109 3.13925 0.00000 -0.00001 0.00000 -0.00001 3.13924 D110 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D111 0.00269 0.00000 -0.00001 0.00001 0.00000 0.00269 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14048 0.00000 0.00001 -0.00002 -0.00001 -3.14049 D114 0.00052 0.00000 0.00001 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00001 -0.00002 -0.00001 -0.00087 D116 3.14014 0.00000 0.00001 0.00000 0.00000 3.14014 D117 0.00068 0.00000 -0.00001 0.00001 0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14118 D119 -3.14032 0.00000 0.00000 0.00000 -0.00001 -3.14032 D120 0.00017 0.00000 0.00000 -0.00001 0.00000 0.00017 D121 3.13178 0.00000 0.00001 0.00003 0.00004 3.13182 D122 0.00074 0.00000 0.00000 0.00001 0.00002 0.00076 D123 -0.00873 0.00000 0.00000 0.00003 0.00003 -0.00869 D124 -3.13977 0.00000 -0.00001 0.00002 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.625012D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.927196 6.676577 2 9 0 -2.008285 10.811894 2.835772 3 9 0 2.410584 9.471232 -0.001325 4 8 0 1.072965 8.393578 4.469731 5 7 0 1.117591 11.168614 5.085101 6 7 0 2.150429 10.905363 5.917406 7 7 0 2.702195 12.547783 4.464280 8 7 0 -0.511163 7.358238 6.485987 9 7 0 3.789591 4.282838 11.979417 10 6 0 3.071550 11.756951 5.506513 11 6 0 1.466782 12.143093 4.227486 12 6 0 -0.104986 10.395898 5.144836 13 6 0 -0.064662 9.168951 4.192716 14 6 0 -1.365129 8.318995 4.371629 15 6 0 -1.373275 7.103721 3.433092 16 6 0 -1.499114 7.858946 5.799860 17 6 0 -2.209175 7.235581 8.040122 18 6 0 -0.890779 7.007290 7.765100 19 6 0 2.997898 4.745175 11.269015 20 6 0 0.109893 6.429516 8.681368 21 6 0 -0.108312 6.399074 10.064147 22 6 0 0.832868 5.844412 10.916445 23 6 0 2.017671 5.317051 10.389970 24 6 0 2.251564 5.349833 9.010940 25 6 0 1.300949 5.903323 8.167537 26 6 0 0.061676 9.652644 2.750697 27 6 0 1.187149 9.326287 1.996183 28 6 0 1.312042 9.800889 0.700699 29 6 0 0.351311 10.601378 0.105432 30 6 0 -0.777191 10.933136 0.846795 31 6 0 -0.900439 10.457860 2.141088 32 1 0 4.041879 11.813907 5.979152 33 1 0 0.799027 12.522155 3.467318 34 1 0 0.906330 7.948099 5.319901 35 1 0 -2.219954 8.956334 4.135328 36 1 0 -2.757667 7.021883 8.945330 37 1 0 -1.011573 6.826217 10.485596 38 1 0 0.658259 5.826299 11.986002 39 1 0 3.170453 4.941498 8.606066 40 1 0 1.475921 5.925079 7.098409 41 1 0 1.960825 8.706603 2.429019 42 1 0 0.483612 10.955243 -0.909712 43 1 0 -1.560824 11.556288 0.432867 44 1 0 -0.945905 11.045330 4.899800 45 1 0 -0.211098 10.061016 6.177016 46 1 0 -0.493683 6.482397 3.614136 47 1 0 -2.269517 6.501826 3.599614 48 1 0 -1.364779 7.426094 2.389504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903332 0.000000 3 F 8.727870 5.419678 0.000000 4 O 4.649588 4.244075 4.789667 0.000000 5 N 5.471330 3.867535 5.515855 2.842796 0.000000 6 N 5.991604 5.176882 6.095554 3.092855 1.352327 7 N 7.660145 5.277686 5.430638 4.462268 2.190547 8 N 2.553212 5.243394 7.422033 2.765263 4.374276 9 N 9.348968 12.643187 13.128567 8.981849 10.103716 10 C 7.267271 5.816417 5.999805 4.047411 2.083671 11 C 6.607595 3.973041 5.090427 3.777915 1.344265 12 C 4.096410 3.021154 5.802247 2.419219 1.447533 13 C 4.035580 2.884134 4.879365 1.404327 2.488518 14 C 2.848828 2.997841 5.891213 2.441206 3.846202 15 C 3.717712 3.809275 5.631867 2.953378 5.045483 16 C 1.733375 4.214851 7.179064 2.944599 4.279244 17 C 1.718069 6.317882 9.539664 4.986090 5.938710 18 C 2.539663 6.326303 8.791323 4.078914 5.341588 19 C 8.191765 11.531979 12.235240 7.952765 9.112459 20 C 3.986146 7.606767 9.483374 4.745833 6.033875 21 C 4.704407 8.679417 10.821124 6.055654 7.003017 22 C 6.078711 9.901783 11.612094 6.936571 7.901441 23 C 6.760742 10.171899 11.197795 6.738451 7.949375 24 C 6.292545 9.279716 9.911213 5.592500 7.110297 25 C 4.975529 7.966983 8.982848 4.463980 6.103959 26 C 5.264973 2.373993 3.622693 2.358607 2.977005 27 C 6.429314 3.622532 2.346879 2.646021 3.597279 28 C 7.599611 4.074953 1.344733 4.030296 4.596897 29 C 7.843132 3.614799 2.351433 4.943913 5.070113 30 C 6.923240 2.342291 3.608099 4.795633 4.648536 31 C 5.599390 1.354714 4.065248 3.684856 3.639345 32 H 8.067254 6.891252 6.626867 4.774040 3.125251 33 H 6.766938 3.347364 4.892517 4.257348 2.133255 34 H 4.128528 4.781966 5.735692 0.974170 3.235966 35 H 2.848589 2.275248 6.230482 3.357355 4.115271 36 H 2.454008 7.228586 10.618511 6.048659 6.863991 37 H 4.432416 8.683252 11.343843 6.556870 7.249490 38 H 6.777499 10.756083 12.651173 7.953441 8.739208 39 H 7.115043 9.725079 9.756181 5.781486 7.442339 40 H 4.914925 7.361435 7.990933 3.628472 5.628185 41 H 6.571779 4.511267 2.587183 2.247395 3.718509 42 H 8.877317 4.500973 2.596281 5.987309 6.032017 43 H 7.362402 2.555053 4.506448 5.765054 5.382144 44 H 4.131555 2.333099 6.145310 3.360444 2.075465 45 H 3.541326 3.867507 6.737430 2.709979 2.045597 46 H 4.208552 4.652356 5.517197 2.615157 5.169194 47 H 3.467364 4.385019 6.609651 3.938022 5.954669 48 H 4.613108 3.475183 4.914471 3.347531 5.237829 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.470957 6.429958 0.000000 9 N 9.126481 11.223593 7.624457 0.000000 10 C 1.320037 1.359444 5.757072 9.913447 0.000000 11 C 2.203447 1.321397 5.648711 11.281467 2.088132 12 C 2.437892 3.601948 3.345302 9.962366 3.474716 13 C 3.300956 4.375586 2.955865 9.968052 4.273129 14 C 4.630105 5.868080 2.474434 10.036939 5.726397 15 C 5.748112 6.878272 3.182481 10.375559 6.760776 16 C 4.755380 6.435835 1.302891 8.885149 6.014271 17 C 6.081067 8.070174 2.305131 7.760279 7.399190 18 C 5.278058 7.382543 1.379639 6.862140 6.584872 19 C 8.204014 10.357247 6.482204 1.159829 9.076170 20 C 5.642383 7.870010 2.463318 5.387534 6.872604 21 C 6.527175 8.778615 3.726327 4.831186 7.719481 22 C 7.234611 9.489996 4.871042 3.508651 8.320889 23 C 7.158958 9.373680 5.079619 2.595311 8.150529 24 C 6.359567 8.525589 4.247557 3.509395 7.348778 25 C 5.550235 7.734756 2.868473 4.832157 6.669410 26 C 3.995026 4.276743 4.420954 11.309351 4.591510 27 C 4.335594 4.331848 5.188046 11.483643 4.667067 28 C 5.397850 4.862355 6.539127 12.798305 5.478859 29 C 6.091656 5.321156 7.209251 13.882984 6.156844 30 C 5.855154 5.272514 6.682152 13.748354 6.099545 31 C 4.875309 4.769064 5.351387 12.526771 5.365671 32 H 2.099250 2.151318 6.390624 9.632436 1.080820 33 H 3.231599 2.148636 6.123316 12.218250 3.147731 34 H 3.263465 5.011419 1.927947 8.129974 4.385243 35 H 5.106345 6.101989 3.316545 10.930961 6.141955 36 H 6.952636 8.968025 3.347877 7.718460 8.259909 37 H 6.892463 9.098607 4.065751 5.634842 8.110197 38 H 8.053032 10.292344 5.827911 3.491068 9.109357 39 H 6.620954 8.673479 4.887706 3.492371 7.487817 40 H 5.162650 7.232053 2.525373 5.645729 6.252271 41 H 4.127873 4.409828 4.938400 10.682892 4.473176 42 H 7.027823 6.028107 8.283983 14.885567 6.964775 43 H 6.654117 5.950520 7.440811 14.657859 6.873212 44 H 3.262269 3.969342 4.037282 10.875532 4.124858 45 H 2.521335 4.195802 2.736880 9.113764 3.755202 46 H 5.644378 6.908350 3.002487 9.652068 6.641754 47 H 6.655766 7.875225 3.486602 10.576284 7.731727 48 H 6.075203 6.861244 4.185025 11.331990 6.939242 11 12 13 14 15 11 C 0.000000 12 C 2.522831 0.000000 13 C 3.345453 1.553563 0.000000 14 C 4.760696 2.549380 1.563857 0.000000 15 C 5.838858 3.921359 2.560210 1.535516 0.000000 16 C 5.442685 2.967958 2.521245 1.506467 2.487528 17 C 7.220287 4.774715 4.810342 3.917148 4.684106 18 C 6.667030 4.354988 4.256427 3.668955 4.359862 19 C 10.327471 8.891802 8.889492 8.909665 9.277477 20 C 7.370427 5.318405 5.261461 4.931499 5.495339 21 C 8.339142 6.338315 6.492135 6.137626 6.787308 22 C 9.209637 7.409931 7.554248 7.334124 7.902753 23 C 9.212738 7.603407 7.588096 7.528309 7.942850 24 C 8.345400 6.779592 6.570072 6.589355 6.879533 25 C 7.381479 5.594337 5.322445 5.229949 5.568429 26 C 3.218317 2.512390 1.526217 2.538072 3.003624 27 C 3.604345 3.567590 2.533090 3.629257 3.682429 28 C 4.236519 4.702378 3.806422 4.779015 4.685256 29 C 4.540098 5.064190 4.350951 5.133797 5.126512 30 C 4.234204 4.383336 3.849056 4.427624 4.659257 31 C 3.577263 3.107907 2.563004 3.125059 3.625341 32 H 3.131745 4.461314 5.201041 6.635833 7.615260 33 H 1.080481 2.855218 3.537815 4.813305 5.837765 34 H 4.370979 2.654267 1.924539 2.489239 3.077275 35 H 4.874008 2.750371 2.166514 1.092137 2.154571 36 H 8.144374 5.732753 5.869371 4.953828 5.684014 37 H 8.577608 6.487546 6.781252 6.303490 7.067224 38 H 10.037439 8.262284 8.510655 8.263553 8.883198 39 H 8.598688 7.242865 6.914838 7.064662 7.216671 40 H 6.848794 5.128736 4.619432 4.608441 4.789746 41 H 3.909991 3.807486 2.725250 3.871168 3.833225 42 H 5.363619 6.108753 5.433803 6.185483 6.094440 43 H 4.889772 5.066421 4.698334 5.102177 5.372325 44 H 2.734621 1.090390 2.190287 2.808490 4.227312 45 H 3.309229 1.090322 2.180521 2.761494 4.198258 46 H 6.021886 4.220145 2.781436 2.169402 1.092018 47 H 6.795444 4.715581 3.510942 2.171642 1.092363 48 H 5.800517 4.242484 2.824788 2.173957 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226558 1.365988 0.000000 19 C 7.735008 6.613734 5.702314 0.000000 20 C 3.596563 2.537522 1.474691 4.227705 0.000000 21 C 4.716959 3.034805 2.503557 3.719628 1.400220 22 C 5.972934 4.411645 3.775476 2.453565 2.420870 23 C 6.316496 5.202765 4.266840 1.435482 2.792224 24 C 5.538436 4.939305 3.764784 2.453880 2.420968 25 C 4.155804 3.756610 2.486839 3.720230 1.399827 26 C 3.866628 6.243155 5.748852 10.259941 6.750092 27 C 4.882321 7.241221 6.555604 10.500039 7.365017 28 C 6.138012 8.535041 7.909639 11.836032 8.746565 29 C 6.585706 8.991329 8.551653 12.881193 9.539885 30 C 5.874068 8.213797 7.955383 12.695071 9.080201 31 C 4.527624 6.847955 6.598185 11.452111 7.747490 32 H 6.810027 8.017752 7.115075 8.890417 7.194036 33 H 5.698045 7.609710 7.193060 11.233117 8.048694 34 H 2.454480 4.196863 3.177062 7.072859 3.773575 35 H 2.120032 4.267144 4.329055 9.790266 5.699077 36 H 3.489787 1.079774 2.208716 6.611311 2.939979 37 H 4.822898 2.753574 2.729190 4.584794 2.161087 38 H 6.859611 5.077225 4.648685 2.675222 3.403701 39 H 6.179899 5.875671 4.633392 2.675745 3.403952 40 H 3.778479 4.022956 2.686434 4.593750 2.150872 41 H 4.904311 7.144038 6.284351 9.742379 6.906731 42 H 7.650922 10.059151 9.629519 13.899926 10.611818 43 H 6.517573 8.772639 8.654709 13.586586 9.854586 44 H 3.356962 5.096240 4.951642 9.788383 6.059762 45 H 2.578826 3.930212 3.508450 8.030210 4.422964 46 H 2.771853 4.806199 4.202820 8.591056 5.103326 47 H 2.697476 4.501127 4.416751 9.468431 5.611688 48 H 3.440339 5.716536 5.412680 10.250170 6.538760 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407641 1.399658 0.000000 24 C 2.789116 2.426573 1.399109 0.000000 25 C 2.414315 2.789098 2.407616 1.386128 0.000000 26 C 8.006320 9.043053 8.998987 7.905721 6.703384 27 C 8.679795 9.582279 9.339133 8.133387 7.057992 28 C 10.062997 10.965619 10.699752 9.473897 8.422875 29 C 10.818808 11.821110 11.682149 10.511792 9.379289 30 C 10.293915 11.396722 11.420327 10.344075 9.122003 31 C 8.937341 10.064550 10.148268 9.122606 7.868164 32 H 7.951836 8.385076 8.109369 7.360789 6.872898 33 H 9.046189 10.004144 10.065869 9.180621 8.133444 34 H 5.092823 5.979315 5.819201 4.710033 3.527869 35 H 6.793342 8.061472 8.385844 7.534780 6.162494 36 H 2.942571 4.261886 5.272313 5.281331 4.281180 37 H 1.084412 2.133432 3.385711 3.873291 3.401895 38 H 2.146912 1.083867 2.157464 3.408319 3.872939 39 H 3.873090 3.408432 2.156910 1.083982 2.147664 40 H 3.395596 3.872651 3.390807 2.142500 1.083570 41 H 8.240218 9.027781 8.652689 7.394195 6.420623 42 H 11.896832 12.888001 12.721060 11.531071 10.420479 43 H 11.021261 12.176236 12.283225 11.253343 9.998544 44 H 6.997124 8.149455 8.469825 7.717770 6.493589 45 H 5.341364 6.428982 6.724700 6.024207 4.851275 46 H 6.462050 7.449193 7.319621 6.159917 4.928437 47 H 6.817004 7.974522 8.117426 7.144908 5.828581 48 H 7.844337 8.946513 8.938483 7.825102 6.542981 26 27 28 29 30 26 C 0.000000 27 C 1.393732 0.000000 28 C 2.405802 1.385325 0.000000 29 C 2.825140 2.428872 1.384966 0.000000 30 C 2.442991 2.785980 2.380802 1.390395 0.000000 31 C 1.394870 2.378966 2.720552 2.394028 1.384295 32 H 5.562014 5.495615 6.274259 7.042096 7.095089 33 H 3.048167 3.539554 3.914415 3.897705 3.446242 34 H 3.196830 3.609067 4.993442 5.876957 5.635013 35 H 2.758240 4.039946 4.998495 5.055456 4.099240 36 H 7.296785 8.316400 9.605173 10.031068 9.209042 37 H 8.304770 9.118929 10.487711 11.129111 10.479896 38 H 10.014374 10.598402 11.982607 12.807949 12.337838 39 H 8.132941 8.176211 9.463731 10.594460 10.568345 40 H 5.898934 6.138755 7.481942 8.487299 8.321047 41 H 2.145981 1.081633 2.146037 3.402906 3.867507 42 H 3.908118 3.404803 2.147615 1.083162 2.162274 43 H 3.410089 3.868878 3.377354 2.162251 1.083391 44 H 2.751988 3.991995 4.927414 4.986565 4.058066 45 H 3.461334 4.469260 5.690138 6.121473 5.430683 46 H 3.332329 3.678408 4.770865 5.476406 5.248584 47 H 4.010334 4.743113 5.667019 5.990357 5.426008 48 H 2.668850 3.205897 3.956904 4.271344 3.876152 31 32 33 34 35 31 C 0.000000 32 H 6.402821 0.000000 33 H 2.984692 4.162574 0.000000 34 H 4.434881 5.021032 4.936149 0.000000 35 H 2.823596 7.125726 4.719700 3.491905 0.000000 36 H 7.845569 8.831508 8.538834 5.237031 5.212231 37 H 9.101209 8.409665 9.218363 5.623289 6.806136 38 H 10.991052 9.131407 10.836156 7.000034 8.928286 39 H 9.423288 7.408783 9.460272 4.996477 8.072353 40 H 7.125182 6.520366 7.560715 2.753204 5.623864 41 H 3.366992 5.156508 4.121441 3.169303 4.522473 42 H 3.386793 7.800963 4.659730 6.930345 6.062783 43 H 2.135573 7.887835 3.963545 6.556598 4.571918 44 H 2.820937 5.160786 2.697741 3.633195 2.563498 45 H 4.113562 4.604301 3.797370 2.539235 3.069905 46 H 4.259064 7.388480 6.178295 2.649142 3.061375 47 H 4.433044 8.585694 6.758537 3.890642 2.512778 48 H 3.077162 7.833929 5.640352 3.744015 2.474037 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726907 2.457517 0.000000 39 H 6.291717 4.957230 4.303250 0.000000 40 H 4.747354 4.297989 4.956500 2.472226 0.000000 41 H 8.219778 8.790872 10.066218 7.334516 5.456666 42 H 11.095002 12.212186 13.879337 11.572997 9.508797 43 H 9.718811 11.123516 13.085566 11.530031 9.239144 44 H 5.986395 7.000454 8.945719 8.242426 6.075862 45 H 4.835794 5.446884 7.241059 6.598836 4.560808 46 H 5.817069 6.899520 8.476177 6.381193 4.041052 47 H 5.393091 7.007453 8.908406 7.555955 5.157762 48 H 6.714341 8.125965 9.937042 8.086235 5.700562 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950489 2.518630 0.000000 44 H 4.474761 5.983483 4.537917 0.000000 45 H 4.538630 7.176627 6.087105 1.772032 0.000000 46 H 3.517983 6.436354 6.083061 4.762121 4.410751 47 H 4.911937 6.909897 6.006507 4.907735 4.852621 48 H 3.563833 5.172646 4.574425 4.424468 4.755948 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319500 0.0729773 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4896880227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472325636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000002 -0.000004 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3645 3471. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001167 0.000001162 0.000000745 2 9 0.000001965 0.000003532 0.000001530 3 9 -0.000000721 -0.000000491 -0.000001065 4 8 0.000000720 0.000000481 0.000000161 5 7 -0.000001615 -0.000000596 -0.000001920 6 7 0.000005235 -0.000000726 0.000001882 7 7 0.000000377 0.000000536 0.000004723 8 7 -0.000000496 -0.000001261 -0.000000691 9 7 0.000002143 -0.000004772 -0.000001171 10 6 0.000004016 -0.000004044 -0.000003476 11 6 0.000003051 -0.000001460 -0.000004737 12 6 -0.000001527 0.000001042 -0.000001634 13 6 0.000000242 -0.000000355 -0.000002086 14 6 -0.000003131 -0.000000029 0.000002057 15 6 -0.000001795 0.000003157 0.000000343 16 6 -0.000002215 0.000004583 0.000000921 17 6 -0.000001005 0.000000851 0.000000376 18 6 0.000000425 0.000000832 0.000002854 19 6 -0.000004195 0.000000607 -0.000002145 20 6 0.000000946 -0.000001494 -0.000000480 21 6 -0.000001387 0.000000726 -0.000000732 22 6 -0.000000317 -0.000001176 0.000001038 23 6 0.000004800 -0.000004779 0.000000428 24 6 -0.000000222 -0.000001296 -0.000002238 25 6 -0.000002550 -0.000000430 -0.000002550 26 6 -0.000000572 0.000001107 0.000001661 27 6 0.000002379 0.000001218 -0.000002047 28 6 -0.000003630 0.000000471 0.000000862 29 6 0.000000750 -0.000000777 -0.000000583 30 6 0.000000564 0.000002257 -0.000001068 31 6 -0.000003243 0.000002569 0.000002091 32 1 0.000001383 -0.000002273 -0.000000815 33 1 0.000001581 -0.000000372 0.000000445 34 1 0.000000484 -0.000003089 0.000000886 35 1 0.000000482 0.000000340 0.000001909 36 1 0.000001558 0.000001305 0.000000689 37 1 0.000001559 0.000000018 -0.000000487 38 1 0.000000762 -0.000001108 -0.000000718 39 1 -0.000001214 -0.000002176 -0.000001552 40 1 -0.000001630 -0.000000350 -0.000000281 41 1 -0.000000654 -0.000000457 -0.000000264 42 1 -0.000001107 0.000000809 0.000001026 43 1 -0.000000590 0.000001733 0.000001336 44 1 0.000000735 0.000000315 0.000000564 45 1 0.000000712 -0.000000017 0.000002943 46 1 -0.000000944 -0.000000213 0.000000002 47 1 -0.000001608 0.000002678 0.000000732 48 1 -0.000001670 0.000001412 0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005235 RMS 0.000001880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004951 RMS 0.000001058 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 DE= 6.76D-10 DEPred=-2.63D-10 R=-2.58D+00 Trust test=-2.58D+00 RLast= 3.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00182 0.00225 0.00379 0.00597 Eigenvalues --- 0.00647 0.00836 0.00912 0.01014 0.01282 Eigenvalues --- 0.01537 0.01659 0.01671 0.01713 0.01922 Eigenvalues --- 0.01935 0.01988 0.02058 0.02088 0.02147 Eigenvalues --- 0.02165 0.02209 0.02240 0.02244 0.02298 Eigenvalues --- 0.02345 0.02363 0.02457 0.02541 0.02601 Eigenvalues --- 0.02793 0.03440 0.03664 0.04121 0.04318 Eigenvalues --- 0.04654 0.04929 0.05058 0.05174 0.05397 Eigenvalues --- 0.05560 0.05679 0.05931 0.06345 0.06719 Eigenvalues --- 0.07321 0.07920 0.08090 0.08700 0.10384 Eigenvalues --- 0.11943 0.12570 0.12767 0.13528 0.13960 Eigenvalues --- 0.14755 0.15001 0.15074 0.15230 0.15429 Eigenvalues --- 0.15625 0.15705 0.15885 0.16067 0.16384 Eigenvalues --- 0.16777 0.17741 0.18107 0.19462 0.19797 Eigenvalues --- 0.19964 0.20553 0.21390 0.21509 0.21932 Eigenvalues --- 0.22288 0.22369 0.22836 0.23582 0.23621 Eigenvalues --- 0.24835 0.24933 0.26353 0.26828 0.27184 Eigenvalues --- 0.27853 0.28061 0.29465 0.30325 0.30805 Eigenvalues --- 0.31146 0.32174 0.33044 0.33237 0.33806 Eigenvalues --- 0.34125 0.34274 0.34519 0.34766 0.34973 Eigenvalues --- 0.35297 0.35386 0.35402 0.35536 0.35637 Eigenvalues --- 0.35727 0.35872 0.35960 0.36393 0.36643 Eigenvalues --- 0.36826 0.37450 0.38045 0.39289 0.40638 Eigenvalues --- 0.40956 0.41505 0.42052 0.43349 0.44103 Eigenvalues --- 0.44475 0.44997 0.46037 0.46300 0.47003 Eigenvalues --- 0.47826 0.48270 0.49512 0.49714 0.50314 Eigenvalues --- 0.50537 0.51563 0.52419 0.53327 0.58570 Eigenvalues --- 0.60587 0.65279 1.27051 Eigenvalue 1 is 1.00D-08 Eigenvector: D36 D66 D30 D38 D33 1 0.26422 -0.25564 0.25386 0.24914 0.24709 D32 D35 D37 D64 D31 1 0.23878 0.23201 0.22658 -0.22575 0.21621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 185 184 183 182 181 RFO step: Lambda=-5.74124787D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03065 0.10251 0.76338 0.04701 0.05644 Iteration 1 RMS(Cart)= 0.00004284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 -0.00001 3.27559 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84091 0.00000 0.00001 0.00000 0.00001 1.84092 R7 2.55553 0.00000 0.00001 0.00000 0.00001 2.55553 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06041 0.00000 0.00001 0.00000 0.00001 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00001 0.00000 0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00000 0.00001 0.00000 0.00001 2.63378 R44 2.63592 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86092 0.00000 0.00001 0.00000 0.00001 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95452 0.00000 -0.00001 0.00000 -0.00002 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00001 1.90091 A17 1.86003 0.00000 0.00000 0.00000 0.00001 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00000 0.00000 0.00001 1.91367 A22 1.92943 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91510 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90806 0.00000 -0.00002 -0.00001 -0.00002 1.90804 A26 1.92749 0.00000 0.00001 0.00000 0.00001 1.92750 A27 1.94404 0.00000 -0.00001 0.00000 -0.00001 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00001 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14616 0.00000 0.00001 0.00000 0.00002 2.14618 A41 2.15219 0.00000 -0.00001 0.00000 -0.00001 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10982 0.00000 0.00001 0.00000 0.00001 2.10983 A44 2.24719 0.00000 -0.00001 0.00000 -0.00001 2.24718 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 -0.00001 2.08174 A47 2.20844 0.00000 0.00001 0.00000 0.00001 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09044 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07935 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07648 0.00000 0.00000 0.00000 0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09296 0.00000 0.00001 0.00000 0.00001 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10239 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14138 0.00000 0.00002 0.00000 0.00002 3.14141 A85 3.14199 0.00000 0.00001 0.00000 0.00001 3.14200 D1 0.00021 0.00000 0.00001 0.00000 0.00001 0.00022 D2 3.12770 0.00000 -0.00002 0.00000 -0.00002 3.12768 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11298 0.00000 -0.00001 0.00000 -0.00001 -3.11299 D5 1.26194 0.00000 0.00008 0.00000 0.00007 1.26201 D6 -0.85168 0.00000 0.00007 0.00000 0.00007 -0.85161 D7 -2.95257 0.00000 0.00006 -0.00001 0.00005 -2.95252 D8 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D9 3.08651 0.00000 0.00001 0.00000 0.00001 3.08652 D10 -0.00618 0.00000 -0.00002 0.00000 -0.00002 -0.00620 D11 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D12 -3.08113 0.00000 -0.00003 0.00000 -0.00003 -3.08116 D13 0.06780 0.00000 -0.00001 0.00000 -0.00001 0.06778 D14 -1.58407 0.00000 0.00001 0.00001 0.00002 -1.58405 D15 2.55743 0.00000 0.00003 0.00001 0.00004 2.55746 D16 0.51362 0.00000 0.00002 0.00001 0.00003 0.51365 D17 1.48422 0.00000 0.00002 0.00001 0.00003 1.48426 D18 -0.65746 0.00000 0.00004 0.00001 0.00005 -0.65741 D19 -2.70127 0.00000 0.00003 0.00001 0.00004 -2.70123 D20 -0.00264 0.00000 0.00002 0.00000 0.00002 -0.00262 D21 3.13202 0.00000 -0.00001 0.00000 -0.00001 3.13200 D22 -0.00088 0.00000 -0.00003 0.00000 -0.00003 -0.00092 D23 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D24 0.00419 0.00000 0.00003 0.00000 0.00003 0.00422 D25 3.13811 0.00000 0.00001 0.00000 0.00001 3.13812 D26 -0.00847 0.00000 -0.00002 0.00000 -0.00001 -0.00848 D27 -3.13590 0.00000 0.00001 0.00000 0.00001 -3.13589 D28 0.01511 0.00000 0.00002 0.00000 0.00001 0.01512 D29 -3.13638 0.00000 0.00001 0.00000 0.00001 -3.13637 D30 0.95114 0.00000 0.00005 -0.00003 0.00003 0.95116 D31 3.07339 0.00000 0.00006 -0.00002 0.00003 3.07342 D32 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0.00001 2.04323 D51 -1.06633 0.00000 0.00001 0.00000 0.00001 -1.06631 D52 -2.13121 0.00000 0.00000 0.00000 0.00000 -2.13121 D53 1.04243 0.00000 0.00001 0.00000 0.00000 1.04243 D54 1.00674 0.00000 0.00004 0.00000 0.00004 1.00678 D55 3.10329 0.00000 0.00004 0.00000 0.00004 3.10333 D56 -1.08925 0.00000 0.00004 0.00000 0.00004 -1.08921 D57 -1.13184 0.00000 0.00004 0.00000 0.00004 -1.13180 D58 0.96470 0.00000 0.00004 0.00000 0.00004 0.96474 D59 3.05535 0.00000 0.00004 0.00000 0.00004 3.05539 D60 3.08470 0.00000 0.00004 0.00001 0.00004 3.08474 D61 -1.10194 0.00000 0.00004 0.00000 0.00004 -1.10190 D62 0.98871 0.00000 0.00004 0.00000 0.00004 0.98875 D63 2.36962 0.00000 0.00000 0.00001 0.00001 2.36963 D64 -0.78742 0.00000 -0.00003 0.00002 -0.00002 -0.78744 D65 -1.76470 0.00000 -0.00001 0.00001 0.00000 -1.76470 D66 1.36144 0.00000 -0.00004 0.00002 -0.00002 1.36142 D67 0.30960 0.00000 -0.00001 0.00001 0.00000 0.30960 D68 -2.84744 0.00000 -0.00004 0.00001 -0.00002 -2.84747 D69 -0.01465 0.00000 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-3.11594 D88 0.01596 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 -0.00001 0.00001 0.00001 3.13810 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00001 0.00001 0.00617 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D94 0.00300 0.00000 0.00000 -0.00001 -0.00001 0.00300 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 D98 -3.13516 0.00000 -0.00001 0.00001 0.00000 -3.13516 D99 3.13845 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00332 0.00000 -0.00001 0.00000 0.00000 0.00331 D101 -3.10953 0.00000 -0.00002 0.00000 -0.00003 -3.10955 D102 0.02706 0.00000 -0.00001 0.00000 -0.00002 0.02705 D103 0.00174 0.00000 -0.00003 0.00000 -0.00003 0.00171 D104 3.13833 0.00000 -0.00002 0.00000 -0.00002 3.13831 D105 -0.02234 0.00000 0.00004 0.00000 0.00004 -0.02230 D106 3.10854 0.00000 0.00003 0.00000 0.00003 3.10857 D107 -3.13285 0.00000 0.00005 0.00000 0.00005 -3.13280 D108 -0.00197 0.00000 0.00003 0.00000 0.00004 -0.00193 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00038 0.00000 0.00001 0.00000 0.00000 -0.00038 D111 0.00269 0.00000 -0.00001 0.00000 -0.00001 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 -0.00001 -3.13694 D113 -3.14049 0.00000 0.00002 0.00000 0.00002 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00001 0.00053 D115 -0.00087 0.00000 0.00002 0.00000 0.00002 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00068 0.00000 -0.00001 0.00000 -0.00001 0.00067 D118 3.14118 0.00000 -0.00001 0.00000 -0.00001 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13182 0.00000 -0.00002 0.00000 -0.00003 3.13180 D122 0.00076 0.00000 -0.00001 0.00000 -0.00002 0.00074 D123 -0.00869 0.00000 -0.00003 0.00000 -0.00003 -0.00872 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.142216D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992883 7.927198 6.676597 2 9 0 -2.008230 10.811966 2.835795 3 9 0 2.410627 9.471211 -0.001283 4 8 0 1.072966 8.393577 4.469771 5 7 0 1.117573 11.168632 5.085064 6 7 0 2.150444 10.905393 5.917338 7 7 0 2.702132 12.547843 4.464218 8 7 0 -0.511187 7.358230 6.486003 9 7 0 3.789615 4.282799 11.979361 10 6 0 3.071538 11.756995 5.506419 11 6 0 1.466727 12.143121 4.227441 12 6 0 -0.104998 10.395907 5.144841 13 6 0 -0.064659 9.168947 4.192740 14 6 0 -1.365132 8.318997 4.371650 15 6 0 -1.373268 7.103722 3.433116 16 6 0 -1.499135 7.858957 5.799882 17 6 0 -2.209198 7.235566 8.040138 18 6 0 -0.890802 7.007276 7.765117 19 6 0 2.997906 4.745155 11.268988 20 6 0 0.109875 6.429497 8.681375 21 6 0 -0.108315 6.399061 10.064155 22 6 0 0.832876 5.844398 10.916443 23 6 0 2.017677 5.317036 10.389956 24 6 0 2.251552 5.349819 9.010920 25 6 0 1.300923 5.903305 8.167527 26 6 0 0.061698 9.652651 2.750723 27 6 0 1.187180 9.326291 1.996219 28 6 0 1.312079 9.800875 0.700730 29 6 0 0.351350 10.601353 0.105446 30 6 0 -0.777149 10.933136 0.846804 31 6 0 -0.900403 10.457883 2.141106 32 1 0 4.041876 11.813969 5.979037 33 1 0 0.798943 12.522172 3.467292 34 1 0 0.906310 7.948049 5.319914 35 1 0 -2.219954 8.956332 4.135339 36 1 0 -2.757685 7.021864 8.945347 37 1 0 -1.011569 6.826208 10.485610 38 1 0 0.658276 5.826288 11.986001 39 1 0 3.170434 4.941486 8.606031 40 1 0 1.475878 5.925063 7.098397 41 1 0 1.960852 8.706609 2.429068 42 1 0 0.483654 10.955200 -0.909703 43 1 0 -1.560779 11.556286 0.432866 44 1 0 -0.945929 11.045319 4.899795 45 1 0 -0.211096 10.061049 6.177034 46 1 0 -0.493699 6.482373 3.614197 47 1 0 -2.269532 6.501853 3.599605 48 1 0 -1.364720 7.426093 2.389529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903386 0.000000 3 F 8.727885 5.419680 0.000000 4 O 4.649594 4.244084 4.789672 0.000000 5 N 5.471355 3.867437 5.515809 2.842799 0.000000 6 N 5.991655 5.176794 6.095461 3.092834 1.352330 7 N 7.660169 5.277551 5.430593 4.462302 2.190548 8 N 2.553207 5.243420 7.422032 2.765263 4.374318 9 N 9.348969 12.643173 13.128483 8.981794 10.103754 10 C 7.267315 5.816301 5.999700 4.047408 2.083672 11 C 6.607609 3.972905 5.090398 3.777943 1.344267 12 C 4.096424 3.021108 5.802243 2.419224 1.447535 13 C 4.035590 2.884143 4.879368 1.404327 2.488505 14 C 2.848835 2.997886 5.891222 2.441212 3.846194 15 C 3.717719 3.809337 5.631870 2.953378 5.045465 16 C 1.733370 4.214885 7.179075 2.944608 4.279261 17 C 1.718069 6.317928 9.539672 4.986092 5.938761 18 C 2.539661 6.326336 8.791324 4.078912 5.341642 19 C 8.191764 11.531970 12.235175 7.952718 9.112498 20 C 3.986145 7.606787 9.483355 4.745815 6.033930 21 C 4.704411 8.679435 10.821101 6.055630 7.003068 22 C 6.078716 9.901793 11.612055 6.936537 7.901488 23 C 6.760746 10.171899 11.197742 6.738410 7.949418 24 C 6.292538 9.279706 9.911154 5.592455 7.110333 25 C 4.975518 7.966983 8.982809 4.463947 6.104004 26 C 5.264992 2.373994 3.622696 2.358613 2.976948 27 C 6.429333 3.622535 2.346878 2.646027 3.597225 28 C 7.599628 4.074954 1.344734 4.030301 4.596844 29 C 7.843152 3.614800 2.351432 4.943919 5.070059 30 C 6.923268 2.342291 3.608100 4.795641 4.648471 31 C 5.599421 1.354713 4.065252 3.684864 3.639269 32 H 8.067306 6.891137 6.626742 4.774033 3.125251 33 H 6.766932 3.347210 4.892535 4.257387 2.133255 34 H 4.128526 4.781988 5.735689 0.974173 3.236039 35 H 2.848602 2.275307 6.230491 3.357360 4.115257 36 H 2.454011 7.228636 10.618518 6.048658 6.864044 37 H 4.432422 8.683275 11.343826 6.556848 7.249538 38 H 6.777504 10.756092 12.651134 7.953406 8.739253 39 H 7.115031 9.725057 9.756105 5.781432 7.442365 40 H 4.914904 7.361427 7.990893 3.628440 5.628224 41 H 6.571794 4.511271 2.587183 2.247399 3.718466 42 H 8.877334 4.500972 2.596281 5.987315 6.031968 43 H 7.362431 2.555053 4.506449 5.765063 5.382081 44 H 4.131553 2.333031 6.145311 3.360446 2.075469 45 H 3.541359 3.867486 6.737429 2.709987 2.045606 46 H 4.208532 4.652428 5.517241 2.615177 5.169205 47 H 3.467380 4.385061 6.609642 3.938034 5.954654 48 H 4.613131 3.475254 4.914441 3.347499 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471020 6.430017 0.000000 9 N 9.126541 11.223678 7.624444 0.000000 10 C 1.320036 1.359443 5.757138 9.913537 0.000000 11 C 2.203450 1.321397 5.648755 11.281522 2.088133 12 C 2.437897 3.601952 3.345324 9.962368 3.474720 13 C 3.300933 4.375589 2.955865 9.968016 4.273111 14 C 4.630104 5.868079 2.474426 10.036911 5.726393 15 C 5.748095 6.878264 3.182464 10.375512 6.760757 16 C 4.755417 6.435861 1.302894 8.885142 6.014306 17 C 6.081150 8.070233 2.305130 7.760288 7.399272 18 C 5.278141 7.382615 1.379641 6.862137 6.584959 19 C 8.204077 10.357332 6.482194 1.159830 9.076262 20 C 5.642469 7.870094 2.463314 5.387533 6.872702 21 C 6.527259 8.778692 3.726323 4.831194 7.719578 22 C 7.234688 9.490075 4.871036 3.508659 8.320984 23 C 7.159027 9.373763 5.079613 2.595307 8.150621 24 C 6.359628 8.525671 4.247545 3.509390 7.348864 25 C 5.550308 7.734842 2.868461 4.832153 6.669503 26 C 3.994955 4.276692 4.420959 11.309307 4.591434 27 C 4.335506 4.331801 5.188051 11.483579 4.666973 28 C 5.397759 4.862296 6.539128 12.798237 5.478754 29 C 6.091573 5.321080 7.209253 13.882927 6.156740 30 C 5.855073 5.272415 6.682160 13.748314 6.099439 31 C 4.875229 4.768967 5.351399 12.526739 5.365570 32 H 2.099246 2.151316 6.390697 9.632552 1.080819 33 H 3.231602 2.148639 6.123345 12.218293 3.147732 34 H 3.263536 5.011517 1.927938 8.129929 4.385325 35 H 5.106343 6.101972 3.316540 10.930943 6.141943 36 H 6.952723 8.968086 3.347875 7.718475 8.259996 37 H 6.892546 9.098673 4.065745 5.634855 8.110288 38 H 8.053108 10.292419 5.827904 3.491086 9.109452 39 H 6.621000 8.673558 4.887689 3.492364 7.487893 40 H 5.162714 7.232138 2.525355 5.645726 6.252356 41 H 4.127786 4.409808 4.938404 10.682817 4.473094 42 H 7.027741 6.028033 8.283983 14.885506 6.964671 43 H 6.654042 5.950412 7.440819 14.657827 6.873106 44 H 3.262284 3.969340 4.037287 10.875537 4.124866 45 H 2.521355 4.195806 2.736923 9.113773 3.755216 46 H 5.644382 6.908387 3.002450 9.651988 6.641766 47 H 6.655767 7.875215 3.486612 10.576284 7.731720 48 H 6.075141 6.861192 4.185001 11.331917 6.939172 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345453 1.553563 0.000000 14 C 4.760688 2.549377 1.563859 0.000000 15 C 5.838841 3.921351 2.560203 1.535514 0.000000 16 C 5.442699 2.967965 2.521250 1.506466 2.487529 17 C 7.220331 4.774742 4.810352 3.917152 4.684102 18 C 6.667083 4.355015 4.256432 3.668954 4.359852 19 C 10.327526 8.891805 8.889461 8.909642 9.277439 20 C 7.370487 5.318426 5.261453 4.931489 5.495317 21 C 8.339198 6.338331 6.492125 6.137618 6.787291 22 C 9.209692 7.409942 7.554229 7.334112 7.902730 23 C 9.212794 7.603414 7.588071 7.528291 7.942818 24 C 8.345452 6.779594 6.570040 6.589328 6.879489 25 C 7.381536 5.594347 5.322421 5.229924 5.568388 26 C 3.218267 2.512373 1.526220 2.538086 3.003636 27 C 3.604307 3.567579 2.533093 3.629271 3.682442 28 C 4.236475 4.702370 3.806425 4.779024 4.685259 29 C 4.540039 5.064184 4.350956 5.133805 5.126512 30 C 4.234117 4.383324 3.849064 4.427639 4.659269 31 C 3.577167 3.107882 2.563011 3.125081 3.625367 32 H 3.131745 4.461317 5.201022 6.635832 7.615243 33 H 1.080481 2.855220 3.537824 4.813291 5.837745 34 H 4.371064 2.654318 1.924550 2.489228 3.077233 35 H 4.873985 2.750366 2.166518 1.092135 2.154567 36 H 8.144419 5.732780 5.869380 4.953833 5.684012 37 H 8.577657 6.487560 6.781244 6.303486 7.067213 38 H 10.037492 8.262293 8.510636 8.263542 8.883178 39 H 8.598734 7.242859 6.914795 7.064625 7.216615 40 H 6.848848 5.128742 4.619402 4.608406 4.789692 41 H 3.909977 3.807478 2.725250 3.871181 3.833238 42 H 5.363565 6.108749 5.433808 6.185488 6.094434 43 H 4.889680 5.066408 4.698342 5.102190 5.372336 44 H 2.734618 1.090389 2.190283 2.808470 4.227287 45 H 3.309234 1.090325 2.180531 2.761514 4.198275 46 H 6.021911 4.220156 2.781450 2.169405 1.092019 47 H 6.795419 4.715573 3.510935 2.171637 1.092362 48 H 5.800463 4.242457 2.824760 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431369 0.000000 18 C 2.226562 1.365987 0.000000 19 C 7.735002 6.613739 5.702311 0.000000 20 C 3.596564 2.537525 1.474690 4.227703 0.000000 21 C 4.716959 3.034814 2.503555 3.719628 1.400220 22 C 5.972933 4.411655 3.775475 2.453563 2.420868 23 C 6.316495 5.202775 4.266841 1.435477 2.792226 24 C 5.538428 4.939306 3.764780 2.453882 2.420967 25 C 4.155796 3.756607 2.486834 3.720231 1.399825 26 C 3.866640 6.243171 5.748862 10.259906 6.750086 27 C 4.882336 7.241234 6.555610 10.499989 7.365005 28 C 6.138022 8.535052 7.909642 11.835979 8.746552 29 C 6.585714 8.991344 8.551660 12.881148 9.539876 30 C 5.874081 8.213821 7.955398 12.695041 9.080202 31 C 4.527641 6.847981 6.598202 11.452087 7.747494 32 H 6.810068 8.017846 7.115173 8.890534 7.194151 33 H 5.698044 7.609733 7.193095 11.233160 8.048736 34 H 2.454479 4.196861 3.177055 7.072820 3.773556 35 H 2.120027 4.267155 4.329060 9.790252 5.699074 36 H 3.489788 1.079773 2.208712 6.611319 2.939980 37 H 4.822897 2.753583 2.729185 4.584796 2.161083 38 H 6.859609 5.077234 4.648681 2.675223 3.403698 39 H 6.179886 5.875668 4.633386 2.675753 3.403950 40 H 3.778464 4.022944 2.686424 4.593755 2.150868 41 H 4.904326 7.144046 6.284353 9.742320 6.906714 42 H 7.650928 10.059164 9.629524 13.899879 10.611808 43 H 6.517584 8.772666 8.654725 13.586562 9.854590 44 H 3.356948 5.096256 4.951656 9.788387 6.059776 45 H 2.578856 3.930258 3.508495 8.030219 4.422999 46 H 2.771841 4.806162 4.202780 8.590987 5.103272 47 H 2.697492 4.501146 4.416769 9.468439 5.611702 48 H 3.440341 5.716540 5.412666 10.250109 6.538728 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789119 2.426575 1.399111 0.000000 25 C 2.414316 2.789100 2.407620 1.386129 0.000000 26 C 8.006312 9.043036 8.998960 7.905687 6.703360 27 C 8.679779 9.582250 9.339093 8.133341 7.057961 28 C 10.062981 10.965589 10.699709 9.473846 8.422840 29 C 10.818800 11.821089 11.682114 10.511747 9.379259 30 C 10.293918 11.396713 11.420305 10.344044 9.121983 31 C 8.937345 10.064544 10.148252 9.122580 7.868149 32 H 7.951950 8.385192 8.109484 7.360897 6.873010 33 H 9.046226 10.004182 10.065911 9.180660 8.133486 34 H 5.092804 5.979288 5.819166 4.709989 3.527832 35 H 6.793344 8.061469 8.385835 7.534759 6.162475 36 H 2.942580 4.261899 5.272325 5.281334 4.281177 37 H 1.084411 2.133436 3.385717 3.873292 3.401893 38 H 2.146910 1.083867 2.157468 3.408322 3.872941 39 H 3.873093 3.408435 2.156913 1.083981 2.147663 40 H 3.395594 3.872652 3.390811 2.142502 1.083569 41 H 8.240194 9.027742 8.652640 7.394141 6.420587 42 H 11.896823 12.887978 12.721022 11.531024 10.420445 43 H 11.021268 12.176233 12.283209 11.253315 9.998526 44 H 6.997137 8.149466 8.469832 7.717768 6.493591 45 H 5.341389 6.428999 6.724716 6.024220 4.851299 46 H 6.461999 7.449135 7.319558 6.159846 4.928367 47 H 6.817026 7.974542 8.117439 7.144908 5.828579 48 H 7.844312 8.946478 8.938432 7.825034 6.542920 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405804 1.385324 0.000000 29 C 2.825142 2.428872 1.384965 0.000000 30 C 2.442993 2.785982 2.380803 1.390395 0.000000 31 C 1.394873 2.378970 2.720555 2.394031 1.384297 32 H 5.561935 5.495514 6.274142 7.041980 7.094976 33 H 3.048139 3.539554 3.914413 3.897678 3.446167 34 H 3.196839 3.609070 4.993443 5.876962 5.635024 35 H 2.758252 4.039958 4.998504 5.055466 4.099257 36 H 7.296802 8.316412 9.605185 10.031086 9.209070 37 H 8.304767 9.118918 10.487700 11.129109 10.479904 38 H 10.014356 10.598373 11.982577 12.807929 12.337831 39 H 8.132893 8.176150 9.463664 10.594399 10.568297 40 H 5.898905 6.138722 7.481904 8.487262 8.321018 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908120 3.404802 2.147615 1.083162 2.162273 43 H 3.410091 3.868880 3.377355 2.162253 1.083391 44 H 2.751971 3.991988 4.927412 4.986564 4.058055 45 H 3.461331 4.469257 5.690137 6.121475 5.430682 46 H 3.332374 3.678460 4.770909 5.476444 5.248628 47 H 4.010332 4.743116 5.667006 5.990331 5.425992 48 H 2.668837 3.205875 3.956878 4.271324 3.876156 31 32 33 34 35 31 C 0.000000 32 H 6.402719 0.000000 33 H 2.984600 4.162574 0.000000 34 H 4.434895 5.021112 4.936227 0.000000 35 H 2.823620 7.125717 4.719666 3.491902 0.000000 36 H 7.845598 8.831608 8.538856 5.237026 5.212245 37 H 9.101217 8.409773 9.218392 5.623273 6.806142 38 H 10.991047 9.131522 10.836192 7.000008 8.928286 39 H 9.423248 7.408882 9.460307 4.996424 8.072321 40 H 7.125160 6.520469 7.560754 2.753158 5.623832 41 H 3.366996 5.156416 4.121463 3.169300 4.522484 42 H 3.386794 7.800843 4.659710 6.930348 6.062789 43 H 2.135573 7.887722 3.963455 6.556610 4.571934 44 H 2.820907 5.160793 2.697728 3.633232 2.563475 45 H 4.113555 4.604314 3.797368 2.539296 3.069924 46 H 4.259118 7.388493 6.178323 2.649094 3.061375 47 H 4.433047 8.585695 6.758498 3.890619 2.512754 48 H 3.077183 7.833857 5.640304 3.743951 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726920 2.457519 0.000000 39 H 6.291717 4.957231 4.303256 0.000000 40 H 4.747342 4.297984 4.956501 2.472227 0.000000 41 H 8.219784 8.790851 10.066178 7.334448 5.456632 42 H 11.095017 12.212183 13.879316 11.572932 9.508757 43 H 9.718842 11.123531 13.085566 11.529987 9.239116 44 H 5.986413 7.000467 8.945730 8.242416 6.075856 45 H 4.835836 5.446906 7.241071 6.598841 4.560830 46 H 5.817031 6.899473 8.476120 6.381114 4.040975 47 H 5.393113 7.007478 8.908429 7.555944 5.157746 48 H 6.714350 8.125953 9.937011 8.086149 5.700485 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518630 0.000000 44 H 4.474755 5.983485 4.537906 0.000000 45 H 4.538625 7.176630 6.087105 1.772034 0.000000 46 H 3.518036 6.436386 6.083101 4.762117 4.410774 47 H 4.911951 6.909862 6.006485 4.907699 4.852647 48 H 3.563807 5.172622 4.574436 4.424435 4.755948 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729773 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 3126.4905915672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4481359553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000017 0.000013 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3675 3562. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3675 3562. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000001473 0.000002056 0.000001072 2 9 0.000000023 0.000001830 0.000001455 3 9 -0.000001307 -0.000000466 -0.000000751 4 8 -0.000000541 -0.000000932 0.000000289 5 7 -0.000000152 0.000000265 -0.000000525 6 7 0.000002946 -0.000001311 0.000000363 7 7 0.000001455 -0.000002365 -0.000000144 8 7 -0.000001425 0.000000102 0.000000045 9 7 -0.000000290 -0.000003083 -0.000001996 10 6 0.000002361 -0.000001159 -0.000000383 11 6 0.000002216 -0.000000240 -0.000000144 12 6 0.000001409 -0.000000889 0.000000321 13 6 -0.000000893 0.000002146 0.000000206 14 6 -0.000001437 0.000000640 0.000000014 15 6 -0.000001749 0.000001762 0.000000526 16 6 0.000002281 0.000001046 0.000001818 17 6 -0.000000042 0.000001458 0.000000517 18 6 0.000000915 0.000000913 -0.000000817 19 6 0.000000803 -0.000002433 -0.000000957 20 6 -0.000000096 -0.000000617 -0.000000253 21 6 0.000000716 -0.000000588 -0.000000471 22 6 0.000000530 -0.000001323 -0.000000322 23 6 -0.000000847 -0.000001842 -0.000001309 24 6 -0.000000664 -0.000001777 -0.000001231 25 6 -0.000000842 -0.000000878 -0.000000962 26 6 -0.000000003 -0.000000495 0.000000165 27 6 -0.000000577 0.000000189 -0.000000527 28 6 -0.000002157 0.000000535 0.000000248 29 6 -0.000000582 0.000000322 0.000000222 30 6 0.000000591 0.000001499 0.000000178 31 6 -0.000000409 0.000001292 0.000001035 32 1 0.000002168 -0.000002332 -0.000000889 33 1 0.000001694 0.000000161 0.000000465 34 1 -0.000000221 -0.000000115 -0.000000701 35 1 -0.000000277 0.000002079 0.000000799 36 1 0.000000584 0.000001351 0.000000934 37 1 0.000000989 0.000000150 0.000000248 38 1 0.000001133 -0.000001332 -0.000000713 39 1 -0.000000979 -0.000002306 -0.000001305 40 1 -0.000001179 -0.000000688 -0.000000557 41 1 -0.000001029 -0.000000595 -0.000000449 42 1 -0.000000931 0.000000799 0.000000606 43 1 -0.000000105 0.000001976 0.000001356 44 1 0.000001365 0.000001152 0.000000843 45 1 0.000001498 0.000000234 0.000000612 46 1 -0.000001721 0.000000533 -0.000000090 47 1 -0.000001942 0.000001806 0.000000632 48 1 -0.000001811 0.000001470 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003083 RMS 0.000001181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001603 RMS 0.000000277 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 DE= -7.46D-10 DEPred=-9.14D-10 R= 8.16D-01 Trust test= 8.16D-01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00217 0.00294 0.00346 0.00466 Eigenvalues --- 0.00661 0.00786 0.00968 0.01084 0.01503 Eigenvalues --- 0.01577 0.01683 0.01740 0.01774 0.01914 Eigenvalues --- 0.01982 0.02054 0.02108 0.02146 0.02169 Eigenvalues --- 0.02212 0.02218 0.02237 0.02290 0.02379 Eigenvalues --- 0.02387 0.02465 0.02559 0.02708 0.02796 Eigenvalues --- 0.03025 0.03555 0.03834 0.04252 0.04558 Eigenvalues --- 0.04870 0.05173 0.05253 0.05379 0.05530 Eigenvalues --- 0.05608 0.05691 0.05949 0.06464 0.07508 Eigenvalues --- 0.07672 0.08224 0.08358 0.09203 0.10727 Eigenvalues --- 0.11698 0.12530 0.13111 0.13824 0.14009 Eigenvalues --- 0.14747 0.14915 0.15239 0.15393 0.15606 Eigenvalues --- 0.15725 0.15860 0.15916 0.16265 0.16640 Eigenvalues --- 0.17012 0.17738 0.18955 0.19800 0.19926 Eigenvalues --- 0.20344 0.20950 0.21261 0.21694 0.22082 Eigenvalues --- 0.22162 0.22491 0.23192 0.23561 0.23710 Eigenvalues --- 0.24712 0.24932 0.26276 0.27172 0.27541 Eigenvalues --- 0.27846 0.28570 0.29411 0.30046 0.30529 Eigenvalues --- 0.31061 0.32415 0.33461 0.33770 0.34121 Eigenvalues --- 0.34273 0.34523 0.34709 0.34923 0.34974 Eigenvalues --- 0.35316 0.35398 0.35521 0.35574 0.35633 Eigenvalues --- 0.35810 0.35933 0.36295 0.36686 0.36796 Eigenvalues --- 0.36974 0.37791 0.39187 0.40331 0.40981 Eigenvalues --- 0.41470 0.41796 0.43229 0.43714 0.44047 Eigenvalues --- 0.44313 0.44721 0.46480 0.46884 0.47179 Eigenvalues --- 0.48292 0.48855 0.49350 0.49896 0.50492 Eigenvalues --- 0.50998 0.51988 0.52584 0.54458 0.58800 Eigenvalues --- 0.60810 0.65947 1.27287 Eigenvalue 1 is 1.20D-06 Eigenvector: D73 D72 D74 D5 D105 1 0.25884 0.20845 0.20227 -0.19862 0.18321 D27 D6 D65 D12 D63 1 -0.17741 -0.17469 -0.16269 0.16016 -0.15978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 186 185 184 183 182 RFO step: Lambda=-3.78579699D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01963 0.00403 0.04211 0.83942 0.09480 Iteration 1 RMS(Cart)= 0.00004565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00000 0.00000 0.00001 3.27560 R2 3.24668 0.00000 0.00000 -0.00001 -0.00001 3.24667 R3 2.56004 0.00000 0.00000 -0.00001 -0.00001 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 -0.00001 -0.00001 1.84091 R7 2.55553 0.00000 0.00000 0.00000 0.00001 2.55554 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54029 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00001 0.00000 2.46212 R14 2.60714 0.00000 0.00000 0.00001 0.00001 2.60715 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00001 0.00001 2.04246 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04181 R18 2.93581 0.00000 0.00000 0.00000 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00001 0.00001 2.95528 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 -0.00001 0.00000 2.78676 R32 2.71266 0.00000 0.00000 -0.00001 -0.00001 2.71265 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 -0.00001 -0.00001 2.64528 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00001 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00001 0.00001 2.63379 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00001 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00001 0.00001 1.86094 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 -0.00001 -0.00001 2.11267 A5 2.25582 0.00000 0.00000 0.00001 0.00001 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 -0.00001 -0.00001 2.00903 A10 2.12273 0.00000 0.00000 0.00001 0.00001 2.12275 A11 2.15139 0.00000 0.00000 -0.00001 -0.00001 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00001 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 -0.00001 -0.00002 1.86002 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93121 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00001 0.00002 1.89719 A21 1.91367 0.00000 0.00000 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D123 -0.00872 0.00000 0.00000 -0.00003 -0.00003 -0.00876 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.303764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927252 6.676614 2 9 0 -2.008239 10.811941 2.835778 3 9 0 2.410654 9.471225 -0.001268 4 8 0 1.072971 8.393592 4.469781 5 7 0 1.117550 11.168666 5.085075 6 7 0 2.150441 10.905423 5.917330 7 7 0 2.702103 12.547860 4.464186 8 7 0 -0.511186 7.358211 6.486004 9 7 0 3.789568 4.282684 11.979343 10 6 0 3.071530 11.757022 5.506392 11 6 0 1.466691 12.143144 4.227443 12 6 0 -0.105002 10.395910 5.144859 13 6 0 -0.064655 9.168963 4.192747 14 6 0 -1.365127 8.318999 4.371651 15 6 0 -1.373247 7.103740 3.433108 16 6 0 -1.499127 7.858951 5.799880 17 6 0 -2.209186 7.235629 8.040158 18 6 0 -0.890795 7.007310 7.765140 19 6 0 2.997875 4.745059 11.268964 20 6 0 0.109881 6.429518 8.681387 21 6 0 -0.108312 6.399046 10.064164 22 6 0 0.832872 5.844348 10.916438 23 6 0 2.017666 5.316978 10.389943 24 6 0 2.251545 5.349815 9.010906 25 6 0 1.300923 5.903337 8.167528 26 6 0 0.061706 9.652652 2.750734 27 6 0 1.187210 9.326309 1.996242 28 6 0 1.312090 9.800858 0.700739 29 6 0 0.351343 10.601294 0.105430 30 6 0 -0.777165 10.933068 0.846777 31 6 0 -0.900418 10.457841 2.141095 32 1 0 4.041876 11.814019 5.979000 33 1 0 0.798896 12.522194 3.467309 34 1 0 0.906334 7.948091 5.319935 35 1 0 -2.219955 8.956331 4.135346 36 1 0 -2.757659 7.021988 8.945387 37 1 0 -1.011559 6.826198 10.485630 38 1 0 0.658257 5.826202 11.985993 39 1 0 3.170430 4.941501 8.606000 40 1 0 1.475886 5.925144 7.098402 41 1 0 1.960904 8.706671 2.429113 42 1 0 0.483636 10.955121 -0.909726 43 1 0 -1.560811 11.556186 0.432816 44 1 0 -0.945953 11.045306 4.899831 45 1 0 -0.211059 10.061037 6.177053 46 1 0 -0.493682 6.482388 3.614200 47 1 0 -2.269515 6.501870 3.599581 48 1 0 -1.364684 7.426112 2.389520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903361 0.000000 3 F 8.727886 5.419683 0.000000 4 O 4.649582 4.244082 4.789673 0.000000 5 N 5.471314 3.867447 5.515823 2.842817 0.000000 6 N 5.991629 5.176806 6.095444 3.092836 1.352335 7 N 7.660126 5.277542 5.430553 4.462292 2.190545 8 N 2.553209 5.243431 7.422040 2.765271 4.374351 9 N 9.348969 12.643202 13.128496 8.981814 10.103829 10 C 7.267287 5.816306 5.999661 4.047402 2.083677 11 C 6.607558 3.972905 5.090404 3.777947 1.344261 12 C 4.096378 3.021134 5.802257 2.419221 1.447535 13 C 4.035575 2.884139 4.879372 1.404330 2.488508 14 C 2.848834 2.997876 5.891228 2.441212 3.846201 15 C 3.717751 3.809301 5.631858 2.953369 5.045461 16 C 1.733373 4.214884 7.179076 2.944604 4.279271 17 C 1.718066 6.317908 9.539672 4.986083 5.938726 18 C 2.539663 6.326334 8.791332 4.078914 5.341636 19 C 8.191765 11.531993 12.235179 7.952731 9.112565 20 C 3.986146 7.606787 9.483356 4.745814 6.033936 21 C 4.704420 8.679455 10.821109 6.055639 7.003095 22 C 6.078723 9.901816 11.612060 6.936547 7.901532 23 C 6.760753 10.171919 11.197744 6.738421 7.949471 24 C 6.292532 9.279698 9.911136 5.592444 7.110354 25 C 4.975509 7.966963 8.982792 4.463929 6.104001 26 C 5.264974 2.373996 3.622704 2.358604 2.976954 27 C 6.429330 3.622543 2.346883 2.646018 3.597224 28 C 7.599614 4.074955 1.344736 4.030292 4.596862 29 C 7.843131 3.614803 2.351426 4.943912 5.070094 30 C 6.923241 2.342294 3.608095 4.795633 4.648507 31 C 5.599388 1.354709 4.065259 3.684857 3.639297 32 H 8.067293 6.891147 6.626701 4.774040 3.125263 33 H 6.766875 3.347209 4.892565 4.257396 2.133247 34 H 4.128532 4.781988 5.735688 0.974167 3.236027 35 H 2.848585 2.275300 6.230508 3.357362 4.115258 36 H 2.454008 7.228603 10.618514 6.048641 6.863977 37 H 4.432438 8.683304 11.343841 6.556861 7.249561 38 H 6.777509 10.756126 12.651147 7.953422 8.739311 39 H 7.115017 9.725027 9.756061 5.781399 7.442366 40 H 4.914885 7.361377 7.990856 3.628391 5.628180 41 H 6.571803 4.511279 2.587194 2.247392 3.718440 42 H 8.877309 4.500971 2.596274 5.987307 6.032005 43 H 7.362402 2.555057 4.506443 5.765058 5.382128 44 H 4.131473 2.333073 6.145349 3.360444 2.075470 45 H 3.541335 3.867536 6.737426 2.709960 2.045595 46 H 4.208555 4.652403 5.517239 2.615172 5.169211 47 H 3.467432 4.385017 6.609627 3.938029 5.954653 48 H 4.613166 3.475219 4.914421 3.347486 5.237767 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471058 6.430041 0.000000 9 N 9.126632 11.223783 7.624442 0.000000 10 C 1.320037 1.359447 5.757172 9.913647 0.000000 11 C 2.203448 1.321396 5.648776 11.281601 2.088135 12 C 2.437896 3.601950 3.345336 9.962399 3.474721 13 C 3.300929 4.375566 2.955883 9.968041 4.273099 14 C 4.630111 5.868066 2.474433 10.036917 5.726392 15 C 5.748089 6.878230 3.182464 10.375507 6.760738 16 C 4.755432 6.435859 1.302895 8.885142 6.014316 17 C 6.081129 8.070200 2.305130 7.760290 7.399252 18 C 5.278143 7.382608 1.379645 6.862135 6.584962 19 C 8.204159 10.357422 6.482189 1.159830 9.076359 20 C 5.642483 7.870102 2.463311 5.387533 6.872718 21 C 6.527299 8.778730 3.726330 4.831187 7.719624 22 C 7.234746 9.490135 4.871039 3.508648 8.321052 23 C 7.159093 9.373831 5.079612 2.595302 8.150697 24 C 6.359656 8.525698 4.247525 3.509401 7.348898 25 C 5.550309 7.734839 2.868435 4.832163 6.669506 26 C 3.994944 4.276663 4.420963 11.309321 4.591412 27 C 4.335476 4.331748 5.188056 11.483585 4.666924 28 C 5.397751 4.862272 6.539125 12.798244 5.478732 29 C 6.091587 5.321086 7.209250 13.882941 6.156746 30 C 5.855096 5.272429 6.682158 13.748334 6.099456 31 C 4.875245 4.768971 5.351396 12.526758 5.365581 32 H 2.099256 2.151320 6.390747 9.632693 1.080823 33 H 3.231598 2.148632 6.123362 12.218362 3.147731 34 H 3.263510 5.011484 1.927962 8.129942 4.385293 35 H 5.106347 6.101956 3.316545 10.930948 6.141942 36 H 6.952671 8.968022 3.347872 7.718475 8.259944 37 H 6.892582 9.098708 4.065762 5.634843 8.110330 38 H 8.053184 10.292501 5.827909 3.491075 9.109542 39 H 6.621004 8.673560 4.887655 3.492394 7.487902 40 H 5.162667 7.232086 2.525305 5.645741 6.252309 41 H 4.127722 4.409720 4.938414 10.682816 4.473005 42 H 7.027759 6.028047 8.283976 14.885520 6.964683 43 H 6.654080 5.950446 7.440820 14.657854 6.873143 44 H 3.262288 3.969354 4.037281 10.875555 4.124879 45 H 2.521334 4.195797 2.736932 9.113778 3.755202 46 H 5.644381 6.908363 3.002438 9.651971 6.641754 47 H 6.655768 7.875185 3.486615 10.576279 7.731709 48 H 6.075125 6.861144 4.185004 11.331909 6.939140 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345441 1.553559 0.000000 14 C 4.760680 2.549378 1.563865 0.000000 15 C 5.838818 3.921342 2.560197 1.535507 0.000000 16 C 5.442696 2.967963 2.521253 1.506465 2.487529 17 C 7.220288 4.774697 4.810340 3.917151 4.684133 18 C 6.667070 4.354992 4.256435 3.668962 4.359880 19 C 10.327594 8.891830 8.889481 8.909644 9.277431 20 C 7.370486 5.318409 5.261455 4.931492 5.495332 21 C 8.339221 6.338336 6.492141 6.137631 6.787309 22 C 9.209734 7.409957 7.554247 7.334121 7.902737 23 C 9.212845 7.603432 7.588089 7.528297 7.942818 24 C 8.345468 6.779581 6.570034 6.589314 6.879477 25 C 7.381526 5.594316 5.322406 5.229907 5.568382 26 C 3.218261 2.512381 1.526212 2.538081 3.003610 27 C 3.604293 3.567583 2.533093 3.629279 3.682436 28 C 4.236489 4.702386 3.806420 4.779016 4.685223 29 C 4.540077 5.064215 4.350953 5.133789 5.126455 30 C 4.234156 4.383360 3.849058 4.427617 4.659203 31 C 3.577191 3.107912 2.563002 3.125057 3.625308 32 H 3.131749 4.461325 5.201021 6.635844 7.615238 33 H 1.080478 2.855221 3.537816 4.813282 5.837724 34 H 4.371041 2.654293 1.924553 2.489247 3.077261 35 H 4.873973 2.750369 2.166523 1.092137 2.154564 36 H 8.144345 5.732709 5.869357 4.953831 5.684056 37 H 8.577677 6.487568 6.781265 6.303507 7.067242 38 H 10.037550 8.262320 8.510661 8.263554 8.883184 39 H 8.598729 7.242827 6.914768 7.064594 7.216584 40 H 6.848795 5.128673 4.619357 4.608369 4.789679 41 H 3.909933 3.807462 2.725254 3.871205 3.833269 42 H 5.363609 6.108781 5.433802 6.185467 6.094370 43 H 4.889733 5.066455 4.698339 5.102166 5.372263 44 H 2.734630 1.090390 2.190278 2.808457 4.227268 45 H 3.309228 1.090327 2.180528 2.761530 4.198276 46 H 6.021901 4.220148 2.781451 2.169399 1.092020 47 H 6.795397 4.715565 3.510931 2.171628 1.092364 48 H 5.800434 4.242451 2.824753 2.173957 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431370 0.000000 18 C 2.226568 1.365987 0.000000 19 C 7.735001 6.613744 5.702308 0.000000 20 C 3.596563 2.537530 1.474688 4.227703 0.000000 21 C 4.716971 3.034821 2.503553 3.719626 1.400218 22 C 5.972940 4.411662 3.775472 2.453558 2.420866 23 C 6.316498 5.202786 4.266844 1.435472 2.792231 24 C 5.538411 4.939308 3.764774 2.453887 2.420965 25 C 4.155775 3.756606 2.486825 3.720237 1.399821 26 C 3.866634 6.243153 5.748857 10.259913 6.750079 27 C 4.882337 7.241228 6.555612 10.499988 7.364999 28 C 6.138011 8.535037 7.909637 11.835977 8.746541 29 C 6.585701 8.991325 8.551654 12.881154 9.539867 30 C 5.874066 8.213798 7.955390 12.695053 9.080194 31 C 4.527625 6.847954 6.598192 11.452098 7.747484 32 H 6.810093 8.017843 7.115194 8.890661 7.194187 33 H 5.698038 7.609683 7.193076 11.233217 8.048730 34 H 2.454493 4.196865 3.177069 7.072829 3.773561 35 H 2.120026 4.267141 4.329059 9.790254 5.699071 36 H 3.489788 1.079770 2.208706 6.611323 2.939983 37 H 4.822920 2.753593 2.729186 4.584791 2.161082 38 H 6.859619 5.077236 4.648676 2.675222 3.403694 39 H 6.179854 5.875668 4.633375 2.675769 3.403945 40 H 3.778422 4.022938 2.686410 4.593761 2.150862 41 H 4.904336 7.144049 6.284361 9.742312 6.906710 42 H 7.650910 10.059142 9.629515 13.899883 10.611796 43 H 6.517571 8.772643 8.654719 13.586581 9.854586 44 H 3.356925 5.096180 4.951610 9.788398 6.059739 45 H 2.578869 3.930216 3.508462 8.030221 4.422965 46 H 2.771831 4.806187 4.202802 8.590966 5.103280 47 H 2.697495 4.501196 4.416811 9.468433 5.611730 48 H 3.440346 5.716571 5.412694 10.250097 6.538741 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407652 1.399662 0.000000 24 C 2.789116 2.426571 1.399114 0.000000 25 C 2.414312 2.789097 2.407627 1.386130 0.000000 26 C 8.006318 9.043042 8.998965 7.905667 6.703334 27 C 8.679782 9.582250 9.339091 8.133317 7.057935 28 C 10.062981 10.965588 10.699705 9.473819 8.422810 29 C 10.818806 11.821096 11.682117 10.511723 9.379229 30 C 10.293928 11.396726 11.420314 10.344023 9.121953 31 C 8.937353 10.064555 10.148260 9.122561 7.868119 32 H 7.952016 8.385283 8.109586 7.360956 6.873037 33 H 9.046241 10.004215 10.065952 9.180669 8.133471 34 H 5.092814 5.979296 5.819175 4.709979 3.527818 35 H 6.793352 8.061476 8.385840 7.534744 6.162454 36 H 2.942577 4.261900 5.272336 5.281343 4.281184 37 H 1.084411 2.133436 3.385721 3.873289 3.401888 38 H 2.146906 1.083867 2.157471 3.408321 3.872938 39 H 3.873091 3.408436 2.156919 1.083983 2.147660 40 H 3.395588 3.872648 3.390817 2.142505 1.083568 41 H 8.240194 9.027737 8.652632 7.394116 6.420565 42 H 11.896827 12.887983 12.721022 11.530997 10.420413 43 H 11.021285 12.176254 12.283224 11.253299 9.998499 44 H 6.997121 8.149463 8.469835 7.717743 6.493546 45 H 5.341383 6.428999 6.724712 6.024182 4.851242 46 H 6.462004 7.449129 7.319546 6.159825 4.928357 47 H 6.817053 7.974556 8.117445 7.144904 5.828586 48 H 7.844329 8.946483 8.938429 7.825016 6.542911 26 27 28 29 30 26 C 0.000000 27 C 1.393742 0.000000 28 C 2.405806 1.385322 0.000000 29 C 2.825145 2.428874 1.384965 0.000000 30 C 2.442994 2.785985 2.380800 1.390395 0.000000 31 C 1.394873 2.378979 2.720560 2.394038 1.384302 32 H 5.561921 5.495469 6.274120 7.041986 7.094994 33 H 3.048147 3.539563 3.914453 3.897742 3.446227 34 H 3.196830 3.609060 4.993431 5.876953 5.635015 35 H 2.758258 4.039978 4.998509 5.055463 4.099246 36 H 7.296776 8.316400 9.605164 10.031060 9.209038 37 H 8.304780 9.118929 10.487709 11.129125 10.479924 38 H 10.014371 10.598381 11.982585 12.807947 12.337855 39 H 8.132851 8.176100 9.463611 10.594348 10.568251 40 H 5.898850 6.138672 7.481849 8.487204 8.320958 41 H 2.145990 1.081634 2.146039 3.402909 3.867512 42 H 3.908121 3.404804 2.147616 1.083160 2.162268 43 H 3.410094 3.868885 3.377354 2.162252 1.083394 44 H 2.751996 3.992013 4.927452 4.986623 4.058120 45 H 3.461336 4.469247 5.690140 6.121502 5.430724 46 H 3.332358 3.678461 4.770882 5.476397 5.248576 47 H 4.010307 4.743111 5.666966 5.990265 5.425915 48 H 2.668809 3.205866 3.956832 4.271252 3.876077 31 32 33 34 35 31 C 0.000000 32 H 6.402734 0.000000 33 H 2.984638 4.162574 0.000000 34 H 4.434887 5.021094 4.936212 0.000000 35 H 2.823605 7.125726 4.719652 3.491917 0.000000 36 H 7.845560 8.831573 8.538775 5.237023 5.212226 37 H 9.101233 8.409832 9.218403 5.623287 6.806159 38 H 10.991068 9.131637 10.836239 7.000021 8.928296 39 H 9.423206 7.408917 9.460297 4.996393 8.072290 40 H 7.125100 6.520445 7.560702 2.753116 5.623792 41 H 3.367004 5.156331 4.121447 3.169292 4.522515 42 H 3.386798 7.800854 4.659779 6.930337 6.062781 43 H 2.135579 7.887759 3.963526 6.556606 4.571919 44 H 2.820959 5.160810 2.697743 3.633207 2.563461 45 H 4.113590 4.604305 3.797370 2.539244 3.069952 46 H 4.259073 7.388495 6.178317 2.649126 3.061374 47 H 4.432981 8.585699 6.758472 3.890655 2.512744 48 H 3.077115 7.833836 5.640280 3.743971 2.474059 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726910 2.457512 0.000000 39 H 6.291729 4.957229 4.303262 0.000000 40 H 4.747349 4.297976 4.956497 2.472223 0.000000 41 H 8.219782 8.790858 10.066178 7.334398 5.456591 42 H 11.094988 12.212197 13.879333 11.572879 9.508697 43 H 9.718809 11.123558 13.085599 11.529945 9.239058 44 H 5.986308 7.000452 8.945738 8.242374 6.075777 45 H 4.835769 5.446910 7.241086 6.598781 4.560732 46 H 5.817071 6.899490 8.476112 6.381076 4.040963 47 H 5.393185 7.007518 8.908439 7.555924 5.157750 48 H 6.714394 8.125983 9.937017 8.086110 5.700466 41 42 43 44 45 41 H 0.000000 42 H 4.287854 0.000000 43 H 4.950497 2.518623 0.000000 44 H 4.474760 5.983545 4.537982 0.000000 45 H 4.538588 7.176658 6.087164 1.772046 0.000000 46 H 3.518076 6.436334 6.083041 4.762103 4.410763 47 H 4.911985 6.909785 6.006394 4.907675 4.852657 48 H 3.563837 5.172544 4.574348 4.424428 4.755953 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774571 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319502 0.0729770 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 3126.4912138122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4487581103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000057 0.000009 -0.000014 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3004 2533. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000001072 0.000001963 -0.000000550 2 9 -0.000001584 0.000000817 0.000002086 3 9 -0.000001987 -0.000001473 0.000000719 4 8 0.000000974 0.000002377 -0.000003903 5 7 0.000002944 -0.000005275 0.000003350 6 7 0.000002112 -0.000000561 0.000000274 7 7 0.000003831 -0.000001192 0.000003160 8 7 -0.000003002 0.000002965 0.000001127 9 7 -0.000000404 -0.000003601 -0.000002594 10 6 0.000001115 0.000000760 -0.000002545 11 6 0.000003456 0.000001641 -0.000003417 12 6 0.000001294 0.000001451 0.000001093 13 6 -0.000000110 -0.000003083 0.000004338 14 6 -0.000000175 0.000003803 0.000000076 15 6 -0.000003217 -0.000002598 -0.000000575 16 6 0.000002747 0.000001241 0.000005449 17 6 0.000002203 0.000003579 0.000002608 18 6 0.000000366 -0.000000249 -0.000008032 19 6 0.000003633 -0.000002949 0.000001566 20 6 -0.000002625 -0.000000244 0.000000108 21 6 0.000001482 -0.000000010 0.000000843 22 6 -0.000001184 -0.000002478 0.000000619 23 6 -0.000004306 0.000001125 -0.000006429 24 6 0.000000564 -0.000001785 -0.000001419 25 6 0.000002655 -0.000001830 0.000000701 26 6 0.000002070 0.000000766 -0.000004730 27 6 -0.000005554 0.000000924 0.000001444 28 6 0.000001333 0.000002164 -0.000001326 29 6 -0.000003592 -0.000000089 0.000003162 30 6 -0.000001895 0.000000498 0.000002123 31 6 0.000005102 0.000004208 -0.000003403 32 1 -0.000000278 -0.000003986 -0.000002300 33 1 0.000000339 0.000000744 -0.000001176 34 1 -0.000002010 -0.000002915 0.000003178 35 1 0.000000428 0.000001447 0.000000914 36 1 -0.000001030 0.000000159 0.000001947 37 1 0.000000757 -0.000000438 0.000000429 38 1 0.000001928 -0.000001099 -0.000000566 39 1 -0.000001817 -0.000002764 -0.000000278 40 1 -0.000000841 -0.000001689 -0.000001264 41 1 -0.000001529 -0.000000759 -0.000000850 42 1 -0.000000242 0.000000955 -0.000000684 43 1 0.000000933 0.000001565 0.000002317 44 1 0.000001571 0.000000867 0.000001899 45 1 -0.000000570 0.000000464 -0.000000726 46 1 -0.000001862 0.000000763 -0.000000377 47 1 -0.000001055 0.000002099 0.000000149 48 1 -0.000001895 0.000001719 0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008032 RMS 0.000002325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005420 RMS 0.000001153 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 DE= 9.30D-10 DEPred=-8.30D-11 R=-1.12D+01 Trust test=-1.12D+01 RLast= 3.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00002 0.00245 0.00340 0.00438 0.00475 Eigenvalues --- 0.00704 0.00772 0.00922 0.00983 0.01378 Eigenvalues --- 0.01505 0.01678 0.01709 0.01751 0.01824 Eigenvalues --- 0.01944 0.01983 0.02085 0.02150 0.02154 Eigenvalues --- 0.02183 0.02207 0.02226 0.02262 0.02306 Eigenvalues --- 0.02405 0.02432 0.02507 0.02676 0.02813 Eigenvalues --- 0.03081 0.03530 0.03751 0.03954 0.04518 Eigenvalues --- 0.04623 0.05041 0.05129 0.05330 0.05547 Eigenvalues --- 0.05575 0.05696 0.06044 0.06467 0.06896 Eigenvalues --- 0.07892 0.08118 0.08137 0.09038 0.10780 Eigenvalues --- 0.11925 0.12188 0.13037 0.14030 0.14242 Eigenvalues --- 0.14871 0.14941 0.15086 0.15397 0.15587 Eigenvalues --- 0.15667 0.15802 0.15902 0.16155 0.16709 Eigenvalues --- 0.16963 0.17507 0.19086 0.19163 0.19688 Eigenvalues --- 0.20494 0.21018 0.21523 0.21649 0.22106 Eigenvalues --- 0.22249 0.22450 0.22616 0.23519 0.23725 Eigenvalues --- 0.24628 0.24911 0.25171 0.26726 0.27358 Eigenvalues --- 0.27814 0.28733 0.29621 0.30401 0.31000 Eigenvalues --- 0.31213 0.32668 0.33344 0.33382 0.33999 Eigenvalues --- 0.34333 0.34440 0.34665 0.35078 0.35161 Eigenvalues --- 0.35355 0.35386 0.35431 0.35579 0.35594 Eigenvalues --- 0.35736 0.35928 0.35993 0.36327 0.36770 Eigenvalues --- 0.37265 0.37409 0.39172 0.39956 0.40559 Eigenvalues --- 0.40871 0.41383 0.42824 0.43214 0.43933 Eigenvalues --- 0.44024 0.44579 0.46312 0.46659 0.47812 Eigenvalues --- 0.48065 0.48308 0.49612 0.50112 0.50397 Eigenvalues --- 0.50754 0.51442 0.52151 0.53925 0.58527 Eigenvalues --- 0.60720 0.65644 1.26889 Eigenvalue 1 is 1.55D-05 Eigenvector: D62 D56 D59 D60 D54 1 -0.23947 -0.22911 -0.22856 -0.20954 -0.19918 D57 D61 D55 D58 D85 1 -0.19863 -0.19682 -0.18646 -0.18591 -0.15485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 187 186 185 184 183 RFO step: Lambda=-6.50951410D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01231 0.17791 -0.01111 -0.00190 0.82279 Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24667 0.00000 0.00001 0.00000 0.00001 3.24668 R3 2.56003 0.00000 0.00001 0.00000 0.00001 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84091 0.00000 0.00001 0.00000 0.00001 1.84092 R7 2.55554 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54029 0.00001 0.00001 0.00000 0.00001 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46212 0.00000 0.00000 0.00000 -0.00001 2.46211 R14 2.60715 0.00000 -0.00001 0.00000 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04246 0.00000 -0.00001 0.00000 -0.00001 2.04245 R17 2.04181 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95528 0.00000 -0.00001 0.00000 -0.00001 2.95527 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90169 0.00000 0.00001 0.00000 0.00001 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00001 0.00000 0.00000 2.78676 R32 2.71265 0.00000 0.00001 0.00000 0.00002 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00001 0.00000 0.00001 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 -0.00001 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 -0.00001 -0.00001 0.00000 -0.00001 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 -0.00001 0.00000 -0.00001 2.61594 R51 2.04732 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86094 0.00000 -0.00001 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11267 0.00000 0.00001 0.00000 0.00001 2.11267 A5 2.25583 0.00000 -0.00001 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00001 0.00000 0.00001 2.00903 A10 2.12275 0.00000 -0.00001 0.00000 -0.00001 2.12273 A11 2.15139 0.00000 0.00001 0.00000 0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 -0.00001 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86002 0.00000 0.00001 0.00000 0.00001 1.86003 A18 1.93121 0.00000 0.00000 0.00000 0.00001 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89719 0.00000 -0.00001 0.00000 -0.00001 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92943 0.00000 0.00001 0.00000 0.00001 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90806 0.00000 -0.00001 0.00000 -0.00001 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94402 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91487 0.00000 0.00000 0.00000 -0.00001 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00001 0.00000 0.00001 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00001 0.00000 0.00001 1.92545 A35 1.92875 0.00000 -0.00001 0.00000 -0.00001 1.92874 A36 1.89872 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15219 0.00000 -0.00001 0.00000 -0.00001 2.15218 A42 1.92596 0.00000 0.00000 0.00000 -0.00001 1.92595 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24717 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08174 A47 2.20846 0.00000 -0.00001 0.00000 -0.00001 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08800 0.00000 -0.00001 0.00000 -0.00001 2.08799 A55 2.09930 0.00000 0.00001 0.00000 0.00001 2.09931 A56 2.09585 0.00000 0.00000 0.00000 -0.00001 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09298 0.00000 -0.00001 0.00000 -0.00001 2.09297 A59 2.09835 0.00000 0.00001 0.00000 0.00001 2.09836 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 -0.00001 0.00000 -0.00001 2.09559 A62 2.09960 0.00000 0.00001 0.00000 0.00001 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06902 0.00000 -0.00001 0.00000 -0.00001 2.06901 A73 2.07600 0.00000 0.00001 0.00000 0.00001 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 -0.00001 0.00000 -0.00001 2.10240 A77 2.11870 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11834 0.00000 0.00001 0.00000 0.00001 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.08382 0.00000 -0.00001 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14766 0.00000 0.00001 0.00000 0.00000 2.14767 A84 3.14139 0.00000 0.00001 0.00000 0.00001 3.14140 A85 3.14198 0.00000 0.00001 -0.00001 0.00001 3.14199 D1 0.00022 0.00000 0.00000 0.00000 0.00001 0.00022 D2 3.12772 0.00000 -0.00003 0.00000 -0.00004 3.12768 D3 0.00810 0.00000 -0.00001 0.00000 -0.00002 0.00809 D4 -3.11302 0.00000 0.00003 0.00000 0.00003 -3.11298 D5 1.26196 0.00000 0.00006 0.00000 0.00005 1.26201 D6 -0.85165 0.00000 0.00005 0.00000 0.00005 -0.85161 D7 -2.95255 0.00000 0.00004 0.00000 0.00004 -2.95251 D8 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D9 3.08648 0.00000 0.00004 0.00000 0.00003 3.08652 D10 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D11 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D12 -3.08111 0.00000 -0.00005 0.00000 -0.00004 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0.00004 -3.13861 D50 2.04321 0.00000 0.00002 0.00000 0.00002 2.04323 D51 -1.06635 0.00000 0.00004 0.00000 0.00004 -1.06631 D52 -2.13123 0.00000 0.00002 0.00000 0.00001 -2.13121 D53 1.04240 0.00000 0.00003 0.00000 0.00003 1.04243 D54 1.00680 0.00000 -0.00003 0.00001 -0.00002 1.00679 D55 3.10334 0.00000 -0.00002 0.00001 -0.00001 3.10333 D56 -1.08919 0.00000 -0.00002 0.00001 -0.00001 -1.08920 D57 -1.13178 0.00000 -0.00002 0.00001 -0.00001 -1.13179 D58 0.96476 0.00000 -0.00001 0.00001 0.00000 0.96475 D59 3.05541 0.00000 -0.00001 0.00001 0.00000 3.05540 D60 3.08476 0.00000 -0.00002 0.00001 -0.00001 3.08474 D61 -1.10189 0.00000 -0.00002 0.00001 -0.00001 -1.10189 D62 0.98876 0.00000 -0.00002 0.00001 -0.00001 0.98875 D63 2.36958 0.00000 0.00004 0.00001 0.00005 2.36963 D64 -0.78745 0.00000 0.00000 0.00001 0.00000 -0.78745 D65 -1.76475 0.00000 0.00004 0.00001 0.00005 -1.76470 D66 1.36140 0.00000 0.00000 0.00001 0.00000 1.36141 D67 0.30955 0.00000 0.00004 0.00001 0.00005 0.30960 D68 -2.84748 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0.00000 -0.00001 3.13919 D87 -3.11594 0.00000 0.00000 0.00000 0.00001 -3.11594 D88 0.01599 0.00000 -0.00002 0.00000 -0.00002 0.01597 D89 3.13811 0.00000 -0.00002 0.00000 -0.00002 3.13809 D90 0.00051 0.00000 -0.00002 -0.00001 -0.00003 0.00048 D91 0.00616 0.00000 0.00001 0.00000 0.00001 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14147 0.00000 0.00002 0.00000 0.00001 3.14148 D94 0.00298 0.00000 0.00002 0.00000 0.00002 0.00301 D95 -0.00412 0.00000 0.00002 0.00000 0.00002 -0.00410 D96 3.14058 0.00000 0.00003 0.00000 0.00003 3.14061 D97 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D98 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13847 0.00000 -0.00001 0.00000 -0.00001 3.13846 D100 0.00332 0.00000 0.00000 -0.00001 -0.00001 0.00331 D101 -3.10958 0.00000 0.00003 0.00000 0.00003 -3.10955 D102 0.02702 0.00000 0.00003 0.00000 0.00003 0.02705 D103 0.00170 0.00000 0.00001 0.00000 0.00001 0.00171 D104 3.13830 0.00000 0.00001 0.00000 0.00001 3.13831 D105 -0.02225 0.00000 -0.00005 0.00000 -0.00006 -0.02231 D106 3.10859 0.00000 -0.00002 0.00000 -0.00002 3.10857 D107 -3.13277 0.00000 -0.00003 0.00000 -0.00004 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13924 0.00000 0.00001 0.00000 0.00000 3.13924 D110 -0.00036 0.00000 -0.00001 0.00000 -0.00002 -0.00037 D111 0.00268 0.00000 0.00001 0.00000 0.00001 0.00268 D112 -3.13692 0.00000 -0.00001 0.00000 -0.00001 -3.13693 D113 -3.14045 0.00000 -0.00001 0.00000 -0.00001 -3.14047 D114 0.00055 0.00000 -0.00001 0.00000 -0.00001 0.00053 D115 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00086 D116 3.14014 0.00000 0.00001 0.00000 0.00001 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 -0.00001 0.00000 0.00000 3.14117 D119 -3.14033 0.00000 0.00000 0.00000 0.00001 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13177 0.00000 0.00003 0.00000 0.00003 3.13180 D122 0.00075 0.00000 -0.00001 0.00000 -0.00001 0.00074 D123 -0.00876 0.00000 0.00003 0.00000 0.00004 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.042191D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992883 7.927217 6.676609 2 9 0 -2.008229 10.811965 2.835782 3 9 0 2.410643 9.471194 -0.001265 4 8 0 1.072965 8.393584 4.469784 5 7 0 1.117563 11.168647 5.085057 6 7 0 2.150440 10.905420 5.917330 7 7 0 2.702114 12.547861 4.464196 8 7 0 -0.511190 7.358233 6.486009 9 7 0 3.789625 4.282789 11.979345 10 6 0 3.071527 11.757025 5.506402 11 6 0 1.466711 12.143130 4.227424 12 6 0 -0.105001 10.395913 5.144845 13 6 0 -0.064661 9.168953 4.192746 14 6 0 -1.365135 8.319004 4.371657 15 6 0 -1.373268 7.103725 3.433127 16 6 0 -1.499135 7.858968 5.799891 17 6 0 -2.209197 7.235583 8.040150 18 6 0 -0.890803 7.007286 7.765123 19 6 0 2.997910 4.745136 11.268973 20 6 0 0.109871 6.429493 8.681375 21 6 0 -0.108317 6.399045 10.064155 22 6 0 0.832873 5.844369 10.916437 23 6 0 2.017674 5.317015 10.389944 24 6 0 2.251546 5.349811 9.010908 25 6 0 1.300915 5.903302 8.167521 26 6 0 0.061700 9.652648 2.750727 27 6 0 1.187186 9.326283 1.996230 28 6 0 1.312090 9.800861 0.700740 29 6 0 0.351366 10.601335 0.105446 30 6 0 -0.777135 10.933124 0.846796 31 6 0 -0.900398 10.457879 2.141101 32 1 0 4.041866 11.814009 5.979017 33 1 0 0.798925 12.522175 3.467275 34 1 0 0.906309 7.948055 5.319926 35 1 0 -2.219957 8.956340 4.135343 36 1 0 -2.757681 7.021881 8.945360 37 1 0 -1.011569 6.826191 10.485615 38 1 0 0.658277 5.826248 11.985996 39 1 0 3.170430 4.941481 8.606018 40 1 0 1.475870 5.925077 7.098391 41 1 0 1.960857 8.706606 2.429088 42 1 0 0.483676 10.955177 -0.909703 43 1 0 -1.560763 11.556273 0.432852 44 1 0 -0.945940 11.045320 4.899811 45 1 0 -0.211080 10.061052 6.177039 46 1 0 -0.493702 6.482375 3.614217 47 1 0 -2.269536 6.501859 3.599610 48 1 0 -1.364711 7.426092 2.389538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903393 0.000000 3 F 8.727884 5.419680 0.000000 4 O 4.649591 4.244088 4.789666 0.000000 5 N 5.471350 3.867433 5.515802 2.842803 0.000000 6 N 5.991658 5.176794 6.095447 3.092841 1.352332 7 N 7.660164 5.277538 5.430578 4.462307 2.190549 8 N 2.553208 5.243429 7.422023 2.765259 4.374329 9 N 9.348972 12.643180 13.128448 8.981781 10.103770 10 C 7.267316 5.816294 5.999683 4.047415 2.083674 11 C 6.607603 3.972893 5.090389 3.777946 1.344268 12 C 4.096416 3.021117 5.802242 2.419221 1.447534 13 C 4.035588 2.884145 4.879365 1.404329 2.488504 14 C 2.848836 2.997889 5.891221 2.441214 3.846193 15 C 3.717723 3.809335 5.631868 2.953379 5.045463 16 C 1.733372 4.214891 7.179069 2.944604 4.279260 17 C 1.718070 6.317938 9.539666 4.986087 5.938762 18 C 2.539661 6.326344 8.791312 4.078905 5.341649 19 C 8.191768 11.531980 12.235145 7.952708 9.112520 20 C 3.986144 7.606797 9.483339 4.745809 6.033948 21 C 4.704413 8.679453 10.821088 6.055626 7.003093 22 C 6.078718 9.901811 11.612038 6.936532 7.901518 23 C 6.760746 10.171909 11.197716 6.738401 7.949442 24 C 6.292536 9.279708 9.911123 5.592442 7.110350 25 C 4.975515 7.966984 8.982784 4.463936 6.104020 26 C 5.264993 2.373996 3.622694 2.358613 2.976945 27 C 6.429332 3.622537 2.346877 2.646024 3.597222 28 C 7.599628 4.074954 1.344734 4.030298 4.596838 29 C 7.843156 3.614801 2.351431 4.943917 5.070052 30 C 6.923275 2.342293 3.608098 4.795641 4.648463 31 C 5.599426 1.354713 4.065252 3.684866 3.639263 32 H 8.067309 6.891130 6.626722 4.774041 3.125253 33 H 6.766925 3.347195 4.892534 4.257392 2.133258 34 H 4.128525 4.781996 5.735682 0.974172 3.236048 35 H 2.848604 2.275309 6.230493 3.357362 4.115252 36 H 2.454014 7.228649 10.618512 6.048653 6.864046 37 H 4.432424 8.683298 11.343818 6.556846 7.249562 38 H 6.777509 10.756116 12.651120 7.953403 8.739286 39 H 7.115030 9.725055 9.756069 5.781419 7.442380 40 H 4.914897 7.361416 7.990861 3.628420 5.628226 41 H 6.571790 4.511272 2.587183 2.247393 3.718463 42 H 8.877339 4.500973 2.596279 5.987312 6.031959 43 H 7.362440 2.555052 4.506448 5.765062 5.382071 44 H 4.131531 2.333051 6.145329 3.360447 2.075468 45 H 3.541362 3.867508 6.737418 2.709971 2.045602 46 H 4.208530 4.652430 5.517242 2.615179 5.169207 47 H 3.467392 4.385057 6.609638 3.938037 5.954654 48 H 4.613139 3.475253 4.914435 3.347495 5.237769 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471040 6.430030 0.000000 9 N 9.126566 11.223706 7.624442 0.000000 10 C 1.320036 1.359441 5.757158 9.913570 0.000000 11 C 2.203450 1.321397 5.648764 11.281541 2.088132 12 C 2.437897 3.601952 3.345326 9.962369 3.474721 13 C 3.300937 4.375586 2.955867 9.968012 4.273113 14 C 4.630111 5.868076 2.474427 10.036908 5.726397 15 C 5.748101 6.878260 3.182458 10.375500 6.760760 16 C 4.755423 6.435860 1.302892 8.885139 6.014311 17 C 6.081159 8.070237 2.305130 7.760292 7.399281 18 C 5.278157 7.382625 1.379639 6.862140 6.584976 19 C 8.204108 10.357365 6.482192 1.159830 9.076301 20 C 5.642499 7.870118 2.463312 5.387536 6.872734 21 C 6.527293 8.778725 3.726323 4.831195 7.719616 22 C 7.234728 9.490115 4.871035 3.508659 8.321031 23 C 7.159062 9.373798 5.079610 2.595310 8.150664 24 C 6.359657 8.525698 4.247539 3.509394 7.348899 25 C 5.550336 7.734865 2.868455 4.832158 6.669535 26 C 3.994953 4.276684 4.420959 11.309297 4.591428 27 C 4.335499 4.331793 5.188045 11.483558 4.666965 28 C 5.397749 4.862281 6.539121 12.798212 5.478740 29 C 6.091562 5.321060 7.209250 13.882908 6.156722 30 C 5.855064 5.272394 6.682162 13.748306 6.099422 31 C 4.875224 4.768951 5.351402 12.526735 5.365559 32 H 2.099246 2.151315 6.390720 9.632593 1.080819 33 H 3.231603 2.148637 6.123353 12.218311 3.147732 34 H 3.263550 5.011527 1.927937 8.129917 4.385339 35 H 5.106345 6.101963 3.316543 10.930943 6.141941 36 H 6.952733 8.968091 3.347874 7.718478 8.260006 37 H 6.892578 9.098705 4.065747 5.634855 8.110324 38 H 8.053151 10.292464 5.827906 3.491082 9.109502 39 H 6.621026 8.673582 4.887684 3.492365 7.487926 40 H 5.162728 7.232145 2.525343 5.645732 6.252373 41 H 4.127779 4.409804 4.938394 10.682788 4.473087 42 H 7.027728 6.028010 8.283980 14.885484 6.964649 43 H 6.654031 5.950387 7.440823 14.657821 6.873087 44 H 3.262282 3.969344 4.037281 10.875532 4.124866 45 H 2.521345 4.195802 2.736924 9.113765 3.755209 46 H 5.644391 6.908389 3.002436 9.651966 6.641774 47 H 6.655777 7.875212 3.486611 10.576279 7.731726 48 H 6.075139 6.861180 4.184994 11.331899 6.939166 11 12 13 14 15 11 C 0.000000 12 C 2.522838 0.000000 13 C 3.345450 1.553561 0.000000 14 C 4.760683 2.549374 1.563859 0.000000 15 C 5.838835 3.921349 2.560202 1.535514 0.000000 16 C 5.442696 2.967959 2.521247 1.506467 2.487530 17 C 7.220332 4.774737 4.810350 3.917152 4.684103 18 C 6.667090 4.355012 4.256430 3.668952 4.359847 19 C 10.327551 8.891810 8.889460 8.909640 9.277426 20 C 7.370505 5.318430 5.261454 4.931487 5.495306 21 C 8.339224 6.338342 6.492129 6.137620 6.787283 22 C 9.209725 7.409955 7.554234 7.334113 7.902719 23 C 9.212821 7.603421 7.588070 7.528288 7.942803 24 C 8.345470 6.779594 6.570034 6.589320 6.879472 25 C 7.381552 5.594347 5.322416 5.229916 5.568371 26 C 3.218260 2.512377 1.526220 2.538086 3.003633 27 C 3.604302 3.567580 2.533092 3.629271 3.682440 28 C 4.236465 4.702372 3.806423 4.779023 4.685256 29 C 4.540026 5.064189 4.350956 5.133806 5.126509 30 C 4.234101 4.383330 3.849065 4.427642 4.659268 31 C 3.577153 3.107889 2.563012 3.125083 3.625367 32 H 3.131744 4.461317 5.201025 6.635837 7.615248 33 H 1.080482 2.855226 3.537823 4.813285 5.837738 34 H 4.371072 2.654318 1.924555 2.489232 3.077235 35 H 4.873975 2.750364 2.166517 1.092136 2.154569 36 H 8.144422 5.732776 5.869379 4.953834 5.684013 37 H 8.577684 6.487573 6.781251 6.303490 7.067208 38 H 10.037530 8.262310 8.510644 8.263546 8.883168 39 H 8.598749 7.242857 6.914789 7.064618 7.216598 40 H 6.848848 5.128729 4.619387 4.608392 4.789672 41 H 3.909974 3.807474 2.725248 3.871180 3.833238 42 H 5.363550 6.108754 5.433807 6.185489 6.094432 43 H 4.889660 5.066415 4.698342 5.102192 5.372336 44 H 2.734626 1.090390 2.190284 2.808464 4.227285 45 H 3.309235 1.090326 2.180528 2.761518 4.198275 46 H 6.021910 4.220153 2.781452 2.169405 1.092020 47 H 6.795413 4.715572 3.510936 2.171638 1.092362 48 H 5.800450 4.242454 2.824756 2.173956 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431369 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735000 6.613743 5.702314 0.000000 20 C 3.596560 2.537524 1.474690 4.227706 0.000000 21 C 4.716959 3.034813 2.503555 3.719630 1.400219 22 C 5.972932 4.411655 3.775475 2.453565 2.420869 23 C 6.316490 5.202775 4.266841 1.435480 2.792226 24 C 5.538421 4.939305 3.764779 2.453885 2.420966 25 C 4.155788 3.756605 2.486832 3.720235 1.399825 26 C 3.866639 6.243170 5.748859 10.259899 6.750084 27 C 4.882332 7.241230 6.555602 10.499971 7.364996 28 C 6.138018 8.535048 7.909634 11.835958 8.746541 29 C 6.585714 8.991345 8.551656 12.881134 9.539871 30 C 5.874084 8.213827 7.955399 12.695036 9.080204 31 C 4.527644 6.847986 6.598205 11.452087 7.747497 32 H 6.810075 8.017858 7.115194 8.890582 7.194188 33 H 5.698041 7.609733 7.193100 11.233182 8.048752 34 H 2.454478 4.196857 3.177050 7.072811 3.773550 35 H 2.120030 4.267158 4.329061 9.790253 5.699075 36 H 3.489789 1.079773 2.208711 6.611322 2.939977 37 H 4.822899 2.753582 2.729186 4.584797 2.161083 38 H 6.859611 5.077237 4.648684 2.675221 3.403700 39 H 6.179879 5.875670 4.633386 2.675752 3.403950 40 H 3.778450 4.022941 2.686419 4.593760 2.150866 41 H 4.904319 7.144037 6.284340 9.742294 6.906699 42 H 7.650928 10.059166 9.629520 13.899861 10.611801 43 H 6.517589 8.772674 8.654729 13.586560 9.854594 44 H 3.356933 5.096238 4.951643 9.788386 6.059771 45 H 2.578855 3.930257 3.508492 8.030216 4.423000 46 H 2.771837 4.806156 4.202767 8.590964 5.103253 47 H 2.697500 4.501154 4.416771 9.468432 5.611698 48 H 3.440343 5.716543 5.412661 10.250090 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006315 9.043037 8.998955 7.905675 6.703350 27 C 8.679773 9.582242 9.339077 8.133320 7.057943 28 C 10.062974 10.965580 10.699691 9.473822 8.422820 29 C 10.818800 11.821087 11.682102 10.511728 9.379243 30 C 10.293925 11.396720 11.420302 10.344033 9.121974 31 C 8.937355 10.064553 10.148252 9.122574 7.868143 32 H 7.951994 8.385247 8.109536 7.360942 6.873050 33 H 9.046250 10.004213 10.065934 9.180674 8.133498 34 H 5.092800 5.979283 5.819157 4.709977 3.527821 35 H 6.793349 8.061474 8.385835 7.534754 6.162470 36 H 2.942576 4.261896 5.272324 5.281332 4.281174 37 H 1.084411 2.133436 3.385717 3.873291 3.401892 38 H 2.146913 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156911 1.083982 2.147665 40 H 3.395593 3.872652 3.390813 2.142505 1.083569 41 H 8.240180 9.027726 8.652617 7.394114 6.420564 42 H 11.896821 12.887975 12.721008 11.531002 10.420428 43 H 11.021279 12.176243 12.283209 11.253307 9.998519 44 H 6.997137 8.149470 8.469831 7.717762 6.493583 45 H 5.341397 6.429008 6.724715 6.024212 4.851291 46 H 6.461979 7.449112 7.319532 6.159818 4.928342 47 H 6.817022 7.974534 8.117429 7.144896 5.828568 48 H 7.844303 8.946464 8.938412 7.825010 6.542899 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394874 2.378971 2.720554 2.394031 1.384297 32 H 5.561930 5.495505 6.274126 7.041960 7.094958 33 H 3.048135 3.539554 3.914410 3.897669 3.446151 34 H 3.196840 3.609066 4.993438 5.876960 5.635026 35 H 2.758254 4.039961 4.998506 5.055470 4.099262 36 H 7.296803 8.316408 9.605182 10.031089 9.209078 37 H 8.304773 9.118916 10.487699 11.129115 10.479918 38 H 10.014361 10.598368 11.982571 12.807931 12.337843 39 H 8.132879 8.176126 9.463636 10.594375 10.568281 40 H 5.898885 6.138695 7.481875 8.487236 8.320998 41 H 2.145982 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410091 3.868880 3.377354 2.162253 1.083392 44 H 2.751988 3.992004 4.927431 4.986588 4.058080 45 H 3.461333 4.469250 5.690132 6.121478 5.430693 46 H 3.332374 3.678461 4.770909 5.476444 5.248630 47 H 4.010329 4.743113 5.667001 5.990326 5.425989 48 H 2.668830 3.205869 3.956871 4.271319 3.876155 31 32 33 34 35 31 C 0.000000 32 H 6.402707 0.000000 33 H 2.984586 4.162573 0.000000 34 H 4.434899 5.021127 4.936236 0.000000 35 H 2.823624 7.125716 4.719655 3.491906 0.000000 36 H 7.845605 8.831621 8.538858 5.237021 5.212249 37 H 9.101232 8.409813 9.218418 5.623271 6.806151 38 H 10.991061 9.131580 10.836228 7.000005 8.928295 39 H 9.423239 7.408925 9.460319 4.996411 8.072316 40 H 7.125143 6.520495 7.560751 2.753139 5.623819 41 H 3.366997 5.156409 4.121466 3.169293 4.522485 42 H 3.386794 7.800819 4.659699 6.930345 6.062794 43 H 2.135572 7.887701 3.963434 6.556613 4.571939 44 H 2.820929 5.160792 2.697743 3.633231 2.563468 45 H 4.113566 4.604305 3.797376 2.539283 3.069934 46 H 4.259120 7.388503 6.178322 2.649093 3.061378 47 H 4.433044 8.585704 6.758489 3.890625 2.512757 48 H 3.077180 7.833853 5.640292 3.743948 2.474053 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726920 2.457522 0.000000 39 H 6.291717 4.957230 4.303251 0.000000 40 H 4.747339 4.297981 4.956501 2.472232 0.000000 41 H 8.219775 8.790842 10.066164 7.334418 5.456602 42 H 11.095021 12.212189 13.879317 11.572905 9.508729 43 H 9.718854 11.123548 13.085582 11.529974 9.239097 44 H 5.986396 7.000468 8.945738 8.242409 6.075837 45 H 4.835838 5.446919 7.241085 6.598829 4.560808 46 H 5.817023 6.899457 8.476098 6.381088 4.040948 47 H 5.393121 7.007478 8.908424 7.555933 5.157733 48 H 6.714354 8.125949 9.937000 8.086124 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474765 5.983509 4.537929 0.000000 45 H 4.538609 7.176633 6.087119 1.772037 0.000000 46 H 3.518038 6.436387 6.083103 4.762115 4.410767 47 H 4.911950 6.909857 6.006481 4.907695 4.852653 48 H 3.563801 5.172617 4.574435 4.424437 4.755948 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729772 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 3126.4907026728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4482470198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000041 -0.000008 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3667 3577. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3667 3577. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 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 -0.000000657 0.000002265 0.000001345 2 9 0.000000860 0.000001752 0.000001229 3 9 -0.000001281 -0.000000525 -0.000000874 4 8 -0.000000770 -0.000000355 -0.000000605 5 7 0.000002453 0.000000792 -0.000000501 6 7 0.000001856 -0.000001357 0.000000008 7 7 0.000001633 -0.000001262 -0.000001249 8 7 -0.000000153 0.000000534 0.000000313 9 7 0.000000119 -0.000003619 -0.000001746 10 6 0.000002004 -0.000002092 0.000000331 11 6 0.000000961 -0.000000312 0.000000065 12 6 0.000001392 0.000000043 0.000000428 13 6 -0.000000075 0.000000659 0.000000395 14 6 -0.000000876 0.000000707 0.000000142 15 6 -0.000001201 0.000001274 0.000000593 16 6 -0.000000503 0.000001151 0.000000428 17 6 0.000000413 0.000001460 -0.000000172 18 6 0.000000003 -0.000000394 0.000000421 19 6 -0.000000778 -0.000001392 -0.000002229 20 6 0.000000151 -0.000000099 0.000000002 21 6 0.000000294 -0.000001081 -0.000000142 22 6 0.000000600 -0.000000613 -0.000000180 23 6 0.000000151 -0.000002517 -0.000000698 24 6 -0.000000555 -0.000002199 -0.000001547 25 6 0.000000111 -0.000000619 -0.000000776 26 6 -0.000001356 0.000000831 0.000000620 27 6 -0.000000687 0.000000253 -0.000000173 28 6 -0.000000820 0.000000067 -0.000000170 29 6 -0.000001138 0.000000847 0.000000254 30 6 -0.000000186 0.000001524 0.000000707 31 6 0.000000105 0.000000352 0.000001564 32 1 0.000002496 -0.000002366 -0.000000812 33 1 0.000001935 -0.000000220 0.000000840 34 1 -0.000000791 -0.000000058 -0.000000551 35 1 -0.000000108 0.000001673 0.000000964 36 1 0.000000415 0.000001613 0.000000885 37 1 0.000001027 0.000000074 0.000000343 38 1 0.000000717 -0.000001175 -0.000000606 39 1 -0.000000958 -0.000002128 -0.000001693 40 1 -0.000001028 -0.000001184 -0.000000368 41 1 -0.000000936 -0.000000641 -0.000000606 42 1 -0.000000911 0.000000863 0.000000224 43 1 -0.000000073 0.000001970 0.000001132 44 1 0.000001348 0.000000788 0.000000788 45 1 0.000000920 0.000000300 0.000000485 46 1 -0.000002200 0.000000860 -0.000000126 47 1 -0.000001988 0.000001929 0.000000796 48 1 -0.000001935 0.000001629 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001212 RMS 0.000000276 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 DE= -1.06D-09 DEPred=-1.04D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00311 0.00349 0.00419 0.00497 Eigenvalues --- 0.00672 0.00792 0.00931 0.01007 0.01570 Eigenvalues --- 0.01649 0.01706 0.01740 0.01815 0.01891 Eigenvalues --- 0.01981 0.02007 0.02098 0.02151 0.02154 Eigenvalues --- 0.02197 0.02209 0.02220 0.02235 0.02335 Eigenvalues --- 0.02354 0.02441 0.02524 0.02626 0.02813 Eigenvalues --- 0.02973 0.03651 0.03964 0.04118 0.04808 Eigenvalues --- 0.04919 0.05112 0.05198 0.05335 0.05511 Eigenvalues --- 0.05649 0.05807 0.06276 0.06581 0.07412 Eigenvalues --- 0.07974 0.08134 0.08415 0.09297 0.11205 Eigenvalues --- 0.11921 0.12768 0.13235 0.13920 0.14129 Eigenvalues --- 0.14954 0.15086 0.15205 0.15512 0.15606 Eigenvalues --- 0.15685 0.15799 0.15913 0.16201 0.16620 Eigenvalues --- 0.16996 0.17768 0.18708 0.19326 0.19865 Eigenvalues --- 0.20566 0.20770 0.21538 0.21785 0.22208 Eigenvalues --- 0.22293 0.22410 0.23241 0.23666 0.23905 Eigenvalues --- 0.24842 0.24980 0.26075 0.27119 0.27715 Eigenvalues --- 0.27916 0.28951 0.29819 0.30507 0.30796 Eigenvalues --- 0.31739 0.32887 0.33492 0.33783 0.34254 Eigenvalues --- 0.34547 0.34658 0.34975 0.35049 0.35196 Eigenvalues --- 0.35363 0.35433 0.35559 0.35578 0.35670 Eigenvalues --- 0.35815 0.36016 0.36390 0.36536 0.36694 Eigenvalues --- 0.37283 0.38279 0.38971 0.40000 0.40985 Eigenvalues --- 0.41346 0.42530 0.42905 0.43663 0.44024 Eigenvalues --- 0.44255 0.45068 0.45971 0.46725 0.47627 Eigenvalues --- 0.48590 0.48971 0.49969 0.50222 0.50713 Eigenvalues --- 0.51195 0.51715 0.52943 0.54285 0.59054 Eigenvalues --- 0.60967 0.66248 1.26777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 188 187 186 185 184 RFO step: Lambda=-3.56230552D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.59572 0.04864 0.26590 0.01860 0.07115 Iteration 1 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86003 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91366 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91510 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12768 0.00000 0.00000 0.00000 0.00000 3.12768 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11298 0.00000 0.00000 -0.00001 -0.00001 -3.11299 D5 1.26201 0.00000 0.00000 0.00001 0.00000 1.26202 D6 -0.85161 0.00000 0.00000 0.00000 0.00000 -0.85161 D7 -2.95251 0.00000 0.00000 0.00001 0.00001 -2.95251 D8 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D9 3.08652 0.00000 0.00000 0.00001 0.00000 3.08652 D10 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D11 -3.14044 0.00000 0.00000 0.00001 0.00001 -3.14044 D12 -3.08116 0.00000 0.00000 -0.00001 0.00000 -3.08116 D13 0.06779 0.00000 0.00000 0.00000 0.00000 0.06779 D14 -1.58406 0.00000 0.00000 -0.00001 -0.00001 -1.58407 D15 2.55745 0.00000 0.00001 -0.00001 0.00000 2.55745 D16 0.51364 0.00000 0.00001 -0.00001 0.00000 0.51364 D17 1.48424 0.00000 0.00000 -0.00001 -0.00001 1.48424 D18 -0.65743 0.00000 0.00000 0.00000 0.00000 -0.65743 D19 -2.70124 0.00000 0.00000 0.00000 0.00000 -2.70124 D20 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D21 3.13200 0.00000 0.00000 0.00001 0.00001 3.13201 D22 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D23 -3.13542 0.00000 0.00000 -0.00001 -0.00001 -3.13543 D24 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D25 3.13812 0.00000 0.00000 -0.00001 -0.00001 3.13811 D26 -0.00849 0.00000 0.00000 0.00000 0.00000 -0.00848 D27 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D28 0.01513 0.00000 0.00000 0.00000 0.00000 0.01513 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.95118 0.00000 0.00000 0.00001 0.00001 0.95119 D31 3.07344 0.00000 0.00000 0.00001 0.00001 3.07345 D32 -1.09347 0.00000 0.00000 0.00001 0.00001 -1.09346 D33 3.07555 0.00000 0.00000 0.00001 0.00001 3.07555 D34 -1.08538 0.00000 0.00000 0.00001 0.00000 -1.08537 D35 1.03090 0.00000 0.00000 0.00001 0.00000 1.03091 D36 -1.11245 0.00000 0.00000 0.00001 0.00000 -1.11244 D37 1.00981 0.00000 0.00000 0.00001 0.00000 1.00981 D38 3.12609 0.00000 -0.00001 0.00001 0.00000 3.12609 D39 -1.04170 0.00000 0.00000 0.00001 0.00001 -1.04169 D40 1.09008 0.00000 0.00000 0.00001 0.00001 1.09008 D41 -3.13001 0.00000 0.00000 0.00001 0.00001 -3.13000 D42 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D43 -1.02270 0.00000 0.00000 0.00001 0.00001 -1.02269 D44 1.04040 0.00000 0.00000 0.00001 0.00001 1.04041 D45 1.02417 0.00000 0.00000 0.00000 0.00001 1.02418 D46 -3.12723 0.00000 0.00000 0.00000 0.00001 -3.12723 D47 -1.06413 0.00000 0.00000 0.00001 0.00001 -1.06412 D48 -0.02907 0.00000 0.00000 0.00000 -0.00001 -0.02908 D49 -3.13861 0.00000 0.00000 0.00000 -0.00001 -3.13862 D50 2.04323 0.00000 0.00000 0.00000 0.00000 2.04322 D51 -1.06631 0.00000 0.00000 0.00000 -0.00001 -1.06632 D52 -2.13121 0.00000 0.00000 0.00000 0.00000 -2.13121 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00679 0.00000 0.00000 0.00000 0.00000 1.00679 D55 3.10333 0.00000 0.00000 0.00000 0.00000 3.10334 D56 -1.08920 0.00000 0.00000 0.00000 0.00000 -1.08920 D57 -1.13179 0.00000 0.00000 0.00000 0.00000 -1.13179 D58 0.96475 0.00000 0.00000 0.00000 0.00000 0.96476 D59 3.05540 0.00000 0.00000 0.00000 0.00000 3.05540 D60 3.08474 0.00000 0.00000 0.00000 0.00000 3.08474 D61 -1.10189 0.00000 0.00000 0.00000 0.00000 -1.10189 D62 0.98875 0.00000 0.00000 0.00000 0.00000 0.98875 D63 2.36963 0.00000 0.00000 -0.00002 -0.00002 2.36961 D64 -0.78745 0.00000 0.00000 -0.00002 -0.00001 -0.78746 D65 -1.76470 0.00000 0.00000 -0.00002 -0.00002 -1.76472 D66 1.36141 0.00000 0.00001 -0.00002 -0.00002 1.36139 D67 0.30960 0.00000 0.00000 -0.00002 -0.00002 0.30958 D68 -2.84748 0.00000 0.00000 -0.00002 -0.00002 -2.84749 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13769 0.00000 0.00000 0.00000 -0.00001 3.13768 D71 3.10435 0.00000 0.00000 0.00001 0.00001 3.10436 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02648 D73 2.83205 0.00000 0.00000 0.00000 0.00000 2.83205 D74 -0.30738 0.00000 0.00000 0.00001 0.00000 -0.30738 D75 -0.32079 0.00000 0.00000 0.00000 0.00001 -0.32078 D76 2.82296 0.00000 0.00000 0.00001 0.00001 2.82297 D77 3.13245 0.00000 0.00000 0.00001 0.00001 3.13245 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11167 D81 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13609 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D85 0.00729 0.00000 0.00000 -0.00001 -0.00001 0.00728 D86 3.13919 0.00000 0.00000 -0.00001 -0.00001 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00001 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00617 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00300 D95 -0.00410 0.00000 0.00000 0.00001 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 -0.00001 3.14060 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13516 0.00000 0.00000 -0.00001 -0.00001 -3.13517 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02704 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02231 0.00000 0.00000 0.00001 0.00001 -0.02230 D106 3.10857 0.00000 0.00000 0.00001 0.00001 3.10857 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 -0.00001 -0.00001 3.13179 D122 0.00074 0.00000 0.00000 -0.00001 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.528424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927237 6.676611 2 9 0 -2.008225 10.811963 2.835800 3 9 0 2.410634 9.471208 -0.001274 4 8 0 1.072973 8.393582 4.469780 5 7 0 1.117572 11.168655 5.085052 6 7 0 2.150458 10.905441 5.917319 7 7 0 2.702103 12.547884 4.464175 8 7 0 -0.511188 7.358222 6.486006 9 7 0 3.789613 4.282776 11.979353 10 6 0 3.071533 11.757056 5.506383 11 6 0 1.466704 12.143138 4.227414 12 6 0 -0.104987 10.395910 5.144849 13 6 0 -0.064652 9.168954 4.192747 14 6 0 -1.365126 8.319000 4.371656 15 6 0 -1.373249 7.103722 3.433127 16 6 0 -1.499129 7.858967 5.799890 17 6 0 -2.209195 7.235593 8.040148 18 6 0 -0.890803 7.007280 7.765121 19 6 0 2.997893 4.745124 11.268987 20 6 0 0.109865 6.429482 8.681376 21 6 0 -0.108325 6.399039 10.064156 22 6 0 0.832863 5.844366 10.916442 23 6 0 2.017659 5.317000 10.389953 24 6 0 2.251533 5.349786 9.010918 25 6 0 1.300909 5.903284 8.167527 26 6 0 0.061704 9.652650 2.750729 27 6 0 1.187188 9.326291 1.996229 28 6 0 1.312082 9.800869 0.700738 29 6 0 0.351349 10.601336 0.105447 30 6 0 -0.777150 10.933118 0.846804 31 6 0 -0.900400 10.457876 2.141110 32 1 0 4.041878 11.814048 5.978984 33 1 0 0.798906 12.522175 3.467272 34 1 0 0.906320 7.948049 5.319919 35 1 0 -2.219949 8.956331 4.135336 36 1 0 -2.757679 7.021905 8.945362 37 1 0 -1.011574 6.826193 10.485614 38 1 0 0.658268 5.826257 11.986001 39 1 0 3.170415 4.941451 8.606031 40 1 0 1.475867 5.925055 7.098398 41 1 0 1.960864 8.706619 2.429082 42 1 0 0.483650 10.955176 -0.909704 43 1 0 -1.560784 11.556262 0.432863 44 1 0 -0.945931 11.045312 4.899817 45 1 0 -0.211060 10.061049 6.177044 46 1 0 -0.493681 6.482373 3.614218 47 1 0 -2.269515 6.501852 3.599605 48 1 0 -1.364689 7.426091 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903368 0.000000 3 F 8.727882 5.419679 0.000000 4 O 4.649593 4.244083 4.789670 0.000000 5 N 5.471347 3.867424 5.515799 2.842811 0.000000 6 N 5.991670 5.176789 6.095446 3.092859 1.352333 7 N 7.660159 5.277520 5.430573 4.462322 2.190548 8 N 2.553211 5.243420 7.422032 2.765268 4.374349 9 N 9.348974 12.643171 13.128474 8.981789 10.103787 10 C 7.267324 5.816283 5.999681 4.047436 2.083674 11 C 6.607590 3.972876 5.090385 3.777953 1.344267 12 C 4.096406 3.021113 5.802241 2.419219 1.447536 13 C 4.035584 2.884140 4.879366 1.404329 2.488507 14 C 2.848836 2.997882 5.891219 2.441213 3.846200 15 C 3.717736 3.809337 5.631862 2.953369 5.045465 16 C 1.733373 4.214879 7.179072 2.944608 4.279270 17 C 1.718069 6.317916 9.539668 4.986090 5.938767 18 C 2.539662 6.326330 8.791321 4.078912 5.341665 19 C 8.191769 11.531973 12.235176 7.952721 9.112541 20 C 3.986145 7.606787 9.483357 4.745820 6.033969 21 C 4.704411 8.679439 10.821103 6.055635 7.003109 22 C 6.078717 9.901797 11.612057 6.936541 7.901533 23 C 6.760748 10.171902 11.197745 6.738415 7.949465 24 C 6.292541 9.279709 9.911157 5.592462 7.110381 25 C 4.975521 7.966983 8.982811 4.463953 6.104048 26 C 5.264984 2.373994 3.622695 2.358613 2.976943 27 C 6.429329 3.622535 2.346878 2.646025 3.597218 28 C 7.599620 4.074952 1.344735 4.030299 4.596833 29 C 7.843140 3.614800 2.351432 4.943918 5.070050 30 C 6.923252 2.342291 3.608099 4.795639 4.648461 31 C 5.599407 1.354713 4.065251 3.684863 3.639259 32 H 8.067326 6.891119 6.626715 4.774063 3.125254 33 H 6.766899 3.347173 4.892532 4.257395 2.133255 34 H 4.128532 4.781990 5.735684 0.974171 3.236061 35 H 2.848601 2.275301 6.230485 3.357361 4.115262 36 H 2.454012 7.228622 10.618514 6.048655 6.864044 37 H 4.432421 8.683279 11.343828 6.556851 7.249573 38 H 6.777506 10.756098 12.651135 7.953409 8.739295 39 H 7.115036 9.725060 9.756110 5.781440 7.442414 40 H 4.914906 7.361421 7.990891 3.628441 5.628257 41 H 6.571795 4.511270 2.587184 2.247397 3.718459 42 H 8.877321 4.500972 2.596280 5.987313 6.031959 43 H 7.362411 2.555051 4.506449 5.765060 5.382071 44 H 4.131510 2.333043 6.145325 3.360443 2.075468 45 H 3.541358 3.867504 6.737419 2.709970 2.045606 46 H 4.208545 4.652432 5.517243 2.615170 5.169209 47 H 3.467411 4.385057 6.609629 3.938030 5.954658 48 H 4.613147 3.475258 4.914423 3.347482 5.237765 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471077 6.430057 0.000000 9 N 9.126596 11.223751 7.624442 0.000000 10 C 1.320036 1.359443 5.757195 9.913619 0.000000 11 C 2.203450 1.321396 5.648780 11.281566 2.088132 12 C 2.437901 3.601953 3.345332 9.962366 3.474723 13 C 3.300947 4.375589 2.955872 9.968015 4.273122 14 C 4.630128 5.868081 2.474425 10.036906 5.726410 15 C 5.748111 6.878259 3.182450 10.375493 6.760768 16 C 4.755447 6.435870 1.302892 8.885138 6.014332 17 C 6.081181 8.070246 2.305130 7.760293 7.399303 18 C 5.278191 7.382650 1.379639 6.862140 6.585012 19 C 8.204145 10.357414 6.482194 1.159830 9.076355 20 C 5.642539 7.870155 2.463314 5.387536 6.872780 21 C 6.527328 8.778758 3.726324 4.831197 7.719659 22 C 7.234761 9.490151 4.871036 3.508662 8.321075 23 C 7.159103 9.373846 5.079612 2.595309 8.150720 24 C 6.359707 8.525755 4.247543 3.509388 7.348964 25 C 5.550383 7.734913 2.868458 4.832153 6.669591 26 C 3.994956 4.276679 4.420961 11.309304 4.591429 27 C 4.335499 4.331788 5.188052 11.483572 4.666964 28 C 5.397747 4.862274 6.539126 12.798229 5.478737 29 C 6.091562 5.321053 7.209250 13.882921 6.156720 30 C 5.855065 5.272385 6.682157 13.748310 6.099419 31 C 4.875224 4.768941 5.351398 12.526735 5.365555 32 H 2.099247 2.151316 6.390764 9.632659 1.080819 33 H 3.231602 2.148636 6.123358 12.218328 3.147731 34 H 3.263577 5.011548 1.927948 8.129924 4.385368 35 H 5.106364 6.101966 3.316544 10.930944 6.141955 36 H 6.952748 8.968093 3.347874 7.718481 8.260021 37 H 6.892606 9.098729 4.065748 5.634857 8.110358 38 H 8.053176 10.292492 5.827906 3.491088 9.109538 39 H 6.621077 8.673644 4.887688 3.492357 7.487995 40 H 5.162777 7.232196 2.525347 5.645725 6.252432 41 H 4.127779 4.409802 4.938406 10.682808 4.473090 42 H 7.027729 6.028004 8.283979 14.885500 6.964648 43 H 6.654032 5.950378 7.440815 14.657822 6.873083 44 H 3.262284 3.969340 4.037280 10.875527 4.124865 45 H 2.521354 4.195806 2.736934 9.113759 3.755216 46 H 5.644402 6.908392 3.002429 9.651959 6.641786 47 H 6.655791 7.875212 3.486602 10.576271 7.731737 48 H 6.075143 6.861171 4.184986 11.331892 6.939166 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345449 1.553559 0.000000 14 C 4.760683 2.549379 1.563861 0.000000 15 C 5.838830 3.921349 2.560201 1.535513 0.000000 16 C 5.442699 2.967961 2.521249 1.506466 2.487530 17 C 7.220330 4.774730 4.810347 3.917149 4.684105 18 C 6.667102 4.355014 4.256432 3.668951 4.359843 19 C 10.327579 8.891811 8.889467 8.909641 9.277422 20 C 7.370526 5.318434 5.261459 4.931487 5.495302 21 C 8.339241 6.338341 6.492132 6.137618 6.787279 22 C 9.209744 7.409953 7.554237 7.334112 7.902715 23 C 9.212850 7.603425 7.588078 7.528289 7.942799 24 C 8.345507 6.779604 6.570048 6.589325 6.879468 25 C 7.381583 5.594356 5.322428 5.229920 5.568368 26 C 3.218253 2.512375 1.526219 2.538084 3.003629 27 C 3.604295 3.567577 2.533091 3.629269 3.682435 28 C 4.236458 4.702370 3.806421 4.779018 4.685249 29 C 4.540020 5.064190 4.350954 5.133798 5.126499 30 C 4.234094 4.383331 3.849060 4.427631 4.659257 31 C 3.577143 3.107888 2.563008 3.125075 3.625360 32 H 3.131744 4.461321 5.201034 6.635854 7.615258 33 H 1.080481 2.855221 3.537815 4.813276 5.837726 34 H 4.371083 2.654320 1.924555 2.489231 3.077224 35 H 4.873974 2.750376 2.166520 1.092136 2.154567 36 H 8.144413 5.732764 5.869375 4.953831 5.684019 37 H 8.577693 6.487568 6.781251 6.303487 7.067206 38 H 10.037541 8.262303 8.510643 8.263543 8.883166 39 H 8.598791 7.242869 6.914804 7.064623 7.216595 40 H 6.848882 5.128742 4.619403 4.608399 4.789669 41 H 3.909969 3.807471 2.725250 3.871182 3.833235 42 H 5.363547 6.108755 5.433805 6.185480 6.094420 43 H 4.889655 5.066416 4.698338 5.102179 5.372324 44 H 2.734621 1.090390 2.190279 2.808462 4.227282 45 H 3.309236 1.090326 2.180528 2.761527 4.198279 46 H 6.021908 4.220152 2.781452 2.169406 1.092020 47 H 6.795409 4.715575 3.510935 2.171637 1.092363 48 H 5.800439 4.242452 2.824752 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226558 1.365987 0.000000 19 C 7.735001 6.613743 5.702314 0.000000 20 C 3.596560 2.537523 1.474690 4.227706 0.000000 21 C 4.716957 3.034812 2.503555 3.719629 1.400219 22 C 5.972931 4.411654 3.775476 2.453564 2.420869 23 C 6.316492 5.202776 4.266842 1.435479 2.792227 24 C 5.538424 4.939307 3.764781 2.453884 2.420967 25 C 4.155792 3.756608 2.486834 3.720234 1.399825 26 C 3.866637 6.243164 5.748859 10.259909 6.750089 27 C 4.882333 7.241229 6.555607 10.499990 7.365007 28 C 6.138016 8.535044 7.909637 11.835979 8.746552 29 C 6.585707 8.991334 8.551654 12.881151 9.539876 30 C 5.874073 8.213808 7.955391 12.695043 9.080202 31 C 4.527635 6.847970 6.598197 11.452089 7.747494 32 H 6.810103 8.017890 7.115241 8.890654 7.194248 33 H 5.698033 7.609718 7.193100 11.233202 8.048762 34 H 2.454484 4.196864 3.177060 7.072822 3.773563 35 H 2.120031 4.267155 4.329061 9.790256 5.699077 36 H 3.489787 1.079773 2.208711 6.611321 2.939976 37 H 4.822897 2.753581 2.729186 4.584795 2.161083 38 H 6.859609 5.077236 4.648684 2.675220 3.403700 39 H 6.179884 5.875671 4.633387 2.675750 3.403951 40 H 3.778457 4.022945 2.686422 4.593758 2.150867 41 H 4.904326 7.144045 6.284352 9.742320 6.906717 42 H 7.650920 10.059154 9.629517 13.899881 10.611807 43 H 6.517574 8.772651 8.654716 13.586563 9.854588 44 H 3.356926 5.096221 4.951637 9.788383 6.059767 45 H 2.578862 3.930254 3.508496 8.030213 4.423003 46 H 2.771840 4.806160 4.202764 8.590961 5.103249 47 H 2.697501 4.501159 4.416767 9.468427 5.611692 48 H 3.440342 5.716543 5.412657 10.250088 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789117 2.426573 1.399110 0.000000 25 C 2.414314 2.789099 2.407620 1.386129 0.000000 26 C 8.006317 9.043041 8.998965 7.905691 6.703363 27 C 8.679782 9.582252 9.339096 8.133344 7.057963 28 C 10.062982 10.965591 10.699711 9.473848 8.422840 29 C 10.818802 11.821093 11.682117 10.511750 9.379259 30 C 10.293920 11.396717 11.420308 10.344045 9.121982 31 C 8.937348 10.064548 10.148255 9.122583 7.868149 32 H 7.952053 8.385307 8.109608 7.361022 6.873119 33 H 9.046256 10.004220 10.065953 9.180702 8.133519 34 H 5.092811 5.979293 5.819170 4.709994 3.527838 35 H 6.793350 8.061475 8.385838 7.534760 6.162475 36 H 2.942573 4.261894 5.272324 5.281333 4.281177 37 H 1.084410 2.133435 3.385715 3.873289 3.401891 38 H 2.146912 1.083867 2.157465 3.408319 3.872940 39 H 3.873090 3.408431 2.156910 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240196 9.027744 8.652642 7.394145 6.420591 42 H 11.896824 12.887982 12.721025 11.531026 10.420445 43 H 11.021270 12.176236 12.283211 11.253316 9.998524 44 H 6.997130 8.149461 8.469829 7.717767 6.493587 45 H 5.341396 6.429003 6.724715 6.024218 4.851297 46 H 6.461976 7.449110 7.319529 6.159815 4.928339 47 H 6.817018 7.974531 8.117424 7.144889 5.828561 48 H 7.844299 8.946461 8.938410 7.825009 6.542897 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405801 1.385322 0.000000 29 C 2.825140 2.428872 1.384965 0.000000 30 C 2.442991 2.785981 2.380801 1.390395 0.000000 31 C 1.394872 2.378970 2.720553 2.394031 1.384296 32 H 5.561929 5.495501 6.274118 7.041954 7.094952 33 H 3.048126 3.539548 3.914404 3.897666 3.446144 34 H 3.196839 3.609066 4.993438 5.876959 5.635022 35 H 2.758248 4.039954 4.998495 5.055455 4.099244 36 H 7.296795 8.316407 9.605177 10.031075 9.209057 37 H 8.304771 9.118920 10.487701 11.129112 10.479907 38 H 10.014361 10.598375 11.982578 12.807933 12.337835 39 H 8.132899 8.176155 9.463668 10.594403 10.568300 40 H 5.898903 6.138720 7.481899 8.487256 8.321011 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908118 3.404802 2.147615 1.083161 2.162273 43 H 3.410089 3.868879 3.377354 2.162253 1.083391 44 H 2.751983 3.991999 4.927426 4.986586 4.058078 45 H 3.461333 4.469249 5.690130 6.121479 5.430693 46 H 3.332375 3.678462 4.770908 5.476441 5.248625 47 H 4.010324 4.743107 5.666991 5.990312 5.425973 48 H 2.668823 3.205858 3.956858 4.271304 3.876141 31 32 33 34 35 31 C 0.000000 32 H 6.402702 0.000000 33 H 2.984573 4.162572 0.000000 34 H 4.434895 5.021159 4.936240 0.000000 35 H 2.823612 7.125732 4.719644 3.491908 0.000000 36 H 7.845586 8.831648 8.538837 5.237028 5.212246 37 H 9.101221 8.409862 9.218414 5.623280 6.806150 38 H 10.991052 9.131632 10.836228 7.000013 8.928294 39 H 9.423252 7.409009 9.460352 4.996428 8.072323 40 H 7.125154 6.520563 7.560777 2.753158 5.623827 41 H 3.366996 5.156408 4.121462 3.169295 4.522484 42 H 3.386794 7.800813 4.659699 6.930344 6.062777 43 H 2.135572 7.887695 3.963428 6.556609 4.571919 44 H 2.820925 5.160794 2.697734 3.633229 2.563473 45 H 4.113566 4.604315 3.797373 2.539285 3.069952 46 H 4.259118 7.388516 6.178315 2.649080 3.061377 47 H 4.433036 8.585718 6.758476 3.890616 2.512753 48 H 3.077173 7.833852 5.640276 3.743935 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726918 2.457520 0.000000 39 H 6.291719 4.957229 4.303250 0.000000 40 H 4.747343 4.297981 4.956500 2.472231 0.000000 41 H 8.219782 8.790853 10.066178 7.334453 5.456632 42 H 11.095006 12.212185 13.879320 11.572935 9.508750 43 H 9.718826 11.123532 13.085570 11.529989 9.239107 44 H 5.986373 7.000456 8.945725 8.242417 6.075845 45 H 4.835829 5.446915 7.241076 6.598836 4.560818 46 H 5.817033 6.899457 8.476097 6.381085 4.040945 47 H 5.393132 7.007477 8.908422 7.555925 5.157726 48 H 6.714358 8.125946 9.936997 8.086123 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474760 5.983508 4.537928 0.000000 45 H 4.538607 7.176635 6.087120 1.772037 0.000000 46 H 3.518041 6.436382 6.083097 4.762111 4.410767 47 H 4.911948 6.909839 6.006464 4.907693 4.852660 48 H 3.563792 5.172601 4.574422 4.424433 4.755949 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4899945937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475389400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000019 0.000006 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1283 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3128 1508. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000361 0.000001692 0.000000655 2 9 0.000000044 0.000001745 0.000001389 3 9 -0.000001892 -0.000000372 -0.000000264 4 8 0.000000156 -0.000000186 -0.000001200 5 7 0.000001878 -0.000001001 0.000000883 6 7 0.000001321 -0.000001163 -0.000000536 7 7 0.000002965 -0.000001434 -0.000000193 8 7 -0.000000429 0.000000504 0.000000288 9 7 0.000000059 -0.000003625 -0.000001220 10 6 0.000002369 -0.000002232 -0.000000781 11 6 0.000000372 0.000000234 -0.000000185 12 6 0.000000801 0.000001172 0.000000117 13 6 -0.000000279 -0.000000542 0.000000939 14 6 -0.000000330 0.000001463 0.000000536 15 6 -0.000001802 0.000000828 0.000000598 16 6 -0.000000627 0.000001745 -0.000000145 17 6 -0.000000091 0.000001593 0.000001001 18 6 0.000000226 -0.000000152 0.000000656 19 6 -0.000000339 -0.000001619 -0.000002944 20 6 0.000000761 -0.000000490 -0.000000280 21 6 0.000000395 -0.000000350 0.000000278 22 6 0.000000214 -0.000000892 -0.000000088 23 6 0.000000153 -0.000002438 -0.000000235 24 6 -0.000000168 -0.000001401 -0.000001682 25 6 -0.000000787 -0.000000905 -0.000000958 26 6 0.000000127 -0.000000021 0.000001115 27 6 -0.000000479 0.000000104 -0.000000350 28 6 -0.000000832 0.000000257 -0.000001383 29 6 -0.000000708 0.000000294 0.000000646 30 6 0.000000085 0.000002037 -0.000000039 31 6 -0.000000654 0.000001439 0.000000858 32 1 0.000001916 -0.000002204 -0.000000623 33 1 0.000001590 0.000000029 0.000000074 34 1 -0.000001098 -0.000000310 0.000000109 35 1 -0.000000113 0.000001850 0.000001187 36 1 0.000000518 0.000001273 0.000000786 37 1 0.000000759 0.000000026 0.000000287 38 1 0.000000584 -0.000001301 -0.000000644 39 1 -0.000000920 -0.000002342 -0.000001803 40 1 -0.000001056 -0.000001149 -0.000000562 41 1 -0.000001092 -0.000000706 -0.000000524 42 1 -0.000000861 0.000000871 0.000000414 43 1 -0.000000077 0.000002048 0.000001241 44 1 0.000001511 0.000000900 0.000001295 45 1 0.000001238 0.000000303 0.000000394 46 1 -0.000002113 0.000000955 -0.000000107 47 1 -0.000001763 0.000002071 0.000000687 48 1 -0.000001896 0.000001402 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001198 RMS 0.000000272 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 DE= 2.09D-11 DEPred=-4.53D-11 R=-4.62D-01 Trust test=-4.62D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00312 0.00401 0.00434 0.00705 Eigenvalues --- 0.00781 0.00925 0.01042 0.01437 0.01582 Eigenvalues --- 0.01651 0.01710 0.01790 0.01836 0.01953 Eigenvalues --- 0.01989 0.02084 0.02113 0.02145 0.02168 Eigenvalues --- 0.02213 0.02223 0.02241 0.02295 0.02341 Eigenvalues --- 0.02413 0.02464 0.02575 0.02701 0.02867 Eigenvalues --- 0.03082 0.03257 0.03931 0.04370 0.04835 Eigenvalues --- 0.04910 0.05179 0.05265 0.05451 0.05588 Eigenvalues --- 0.05700 0.06094 0.06359 0.06886 0.06985 Eigenvalues --- 0.08052 0.08399 0.08503 0.09276 0.11041 Eigenvalues --- 0.12057 0.12824 0.13151 0.13925 0.14147 Eigenvalues --- 0.14675 0.15070 0.15187 0.15409 0.15618 Eigenvalues --- 0.15769 0.15847 0.15940 0.16198 0.16337 Eigenvalues --- 0.17406 0.17752 0.19196 0.19567 0.20003 Eigenvalues --- 0.20393 0.20862 0.21661 0.22033 0.22149 Eigenvalues --- 0.22262 0.22518 0.23139 0.23554 0.23973 Eigenvalues --- 0.24822 0.25114 0.26479 0.27065 0.27478 Eigenvalues --- 0.27896 0.28815 0.29082 0.30456 0.31021 Eigenvalues --- 0.31533 0.32648 0.33089 0.33756 0.34255 Eigenvalues --- 0.34533 0.34703 0.34860 0.35045 0.35180 Eigenvalues --- 0.35410 0.35430 0.35493 0.35622 0.35635 Eigenvalues --- 0.35708 0.36073 0.36108 0.36692 0.36903 Eigenvalues --- 0.37231 0.37610 0.39567 0.40190 0.40667 Eigenvalues --- 0.41013 0.42068 0.43446 0.43520 0.43934 Eigenvalues --- 0.44647 0.45528 0.46385 0.46852 0.47567 Eigenvalues --- 0.48198 0.48749 0.48963 0.50158 0.50603 Eigenvalues --- 0.51136 0.51905 0.52299 0.55002 0.58912 Eigenvalues --- 0.60922 0.67010 1.27086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 189 188 187 186 185 RFO step: Lambda=-4.32363548D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.31172 0.29032 0.01944 0.33013 0.04839 Iteration 1 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86094 0.00000 0.00000 0.00000 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-3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.696335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927237 6.676611 2 9 0 -2.008222 10.811966 2.835793 3 9 0 2.410636 9.471192 -0.001274 4 8 0 1.072968 8.393579 4.469780 5 7 0 1.117563 11.168654 5.085054 6 7 0 2.150448 10.905432 5.917318 7 7 0 2.702097 12.547882 4.464183 8 7 0 -0.511187 7.358222 6.486004 9 7 0 3.789610 4.282774 11.979360 10 6 0 3.071526 11.757046 5.506385 11 6 0 1.466694 12.143143 4.227422 12 6 0 -0.104995 10.395909 5.144847 13 6 0 -0.064656 9.168950 4.192745 14 6 0 -1.365130 8.319000 4.371653 15 6 0 -1.373262 7.103722 3.433124 16 6 0 -1.499129 7.858967 5.799888 17 6 0 -2.209190 7.235597 8.040149 18 6 0 -0.890799 7.007281 7.765121 19 6 0 2.997901 4.745128 11.268986 20 6 0 0.109872 6.429485 8.681376 21 6 0 -0.108318 6.399041 10.064157 22 6 0 0.832870 5.844368 10.916443 23 6 0 2.017668 5.317005 10.389953 24 6 0 2.251543 5.349794 9.010917 25 6 0 1.300916 5.903289 8.167527 26 6 0 0.061704 9.652646 2.750727 27 6 0 1.187188 9.326282 1.996227 28 6 0 1.312087 9.800860 0.700737 29 6 0 0.351362 10.601338 0.105448 30 6 0 -0.777135 10.933129 0.846803 31 6 0 -0.900395 10.457878 2.141107 32 1 0 4.041867 11.814039 5.978994 33 1 0 0.798898 12.522183 3.467279 34 1 0 0.906306 7.948047 5.319920 35 1 0 -2.219951 8.956335 4.135339 36 1 0 -2.757674 7.021908 8.945362 37 1 0 -1.011569 6.826191 10.485614 38 1 0 0.658271 5.826253 11.986001 39 1 0 3.170424 4.941458 8.606029 40 1 0 1.475872 5.925055 7.098398 41 1 0 1.960858 8.706602 2.429081 42 1 0 0.483671 10.955182 -0.909701 43 1 0 -1.560761 11.556283 0.432864 44 1 0 -0.945939 11.045311 4.899818 45 1 0 -0.211069 10.061047 6.177041 46 1 0 -0.493689 6.482377 3.614201 47 1 0 -2.269523 6.501849 3.599616 48 1 0 -1.364719 7.426089 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903375 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649586 4.244083 4.789669 0.000000 5 N 5.471337 3.867419 5.515808 2.842814 0.000000 6 N 5.991655 5.176782 6.095446 3.092852 1.352332 7 N 7.660149 5.277514 5.430586 4.462322 2.190547 8 N 2.553209 5.243425 7.422026 2.765262 4.374343 9 N 9.348976 12.643181 13.128474 8.981795 10.103793 10 C 7.267311 5.816276 5.999684 4.047430 2.083673 11 C 6.607582 3.972871 5.090404 3.777961 1.344267 12 C 4.096399 3.021110 5.802246 2.419223 1.447535 13 C 4.035579 2.884140 4.879366 1.404329 2.488508 14 C 2.848835 2.997885 5.891218 2.441212 3.846197 15 C 3.717732 3.809338 5.631864 2.953376 5.045469 16 C 1.733372 4.214883 7.179068 2.944602 4.279263 17 C 1.718069 6.317921 9.539663 4.986083 5.938755 18 C 2.539664 6.326337 8.791315 4.078906 5.341658 19 C 8.191771 11.531979 12.235167 7.952720 9.112539 20 C 3.986148 7.606793 9.483349 4.745815 6.033962 21 C 4.704414 8.679446 10.821097 6.055631 7.003104 22 C 6.078719 9.901804 11.612051 6.936539 7.901529 23 C 6.760751 10.171909 11.197736 6.738413 7.949462 24 C 6.292543 9.279713 9.911146 5.592458 7.110376 25 C 4.975523 7.966988 8.982801 4.463949 6.104042 26 C 5.264983 2.373995 3.622695 2.358612 2.976944 27 C 6.429326 3.622536 2.346878 2.646025 3.597225 28 C 7.599620 4.074954 1.344734 4.030299 4.596840 29 C 7.843145 3.614801 2.351431 4.943917 5.070048 30 C 6.923262 2.342293 3.608099 4.795640 4.648454 31 C 5.599412 1.354713 4.065252 3.684863 3.639255 32 H 8.067309 6.891113 6.626722 4.774058 3.125253 33 H 6.766895 3.347168 4.892556 4.257405 2.133256 34 H 4.128517 4.781986 5.735685 0.974173 3.236062 35 H 2.848599 2.275305 6.230488 3.357359 4.115254 36 H 2.454012 7.228628 10.618508 6.048648 6.864033 37 H 4.432423 8.683288 11.343824 6.556849 7.249569 38 H 6.777507 10.756106 12.651131 7.953408 8.739294 39 H 7.115038 9.725064 9.756097 5.781437 7.442410 40 H 4.914909 7.361427 7.990883 3.628440 5.628256 41 H 6.571787 4.511271 2.587184 2.247396 3.718472 42 H 8.877328 4.500974 2.596279 5.987312 6.031954 43 H 7.362425 2.555053 4.506449 5.765061 5.382058 44 H 4.131504 2.333044 6.145336 3.360447 2.075468 45 H 3.541349 3.867503 6.737421 2.709971 2.045604 46 H 4.208551 4.652426 5.517226 2.615172 5.169210 47 H 3.467401 4.385068 6.609637 3.938030 5.954658 48 H 4.613140 3.475256 4.914440 3.347503 5.237780 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471063 6.430049 0.000000 9 N 9.126599 11.223751 7.624448 0.000000 10 C 1.320036 1.359443 5.757182 9.913617 0.000000 11 C 2.203451 1.321397 5.648777 11.281573 2.088134 12 C 2.437898 3.601951 3.345331 9.962376 3.474721 13 C 3.300941 4.375589 2.955870 9.968022 4.273117 14 C 4.630119 5.868078 2.474427 10.036915 5.726403 15 C 5.748109 6.878264 3.182455 10.375507 6.760767 16 C 4.755434 6.435863 1.302892 8.885144 6.014320 17 C 6.081164 8.070232 2.305128 7.760293 7.399285 18 C 5.278177 7.382639 1.379640 6.862141 6.584996 19 C 8.204137 10.357404 6.482197 1.159830 9.076342 20 C 5.642524 7.870142 2.463316 5.387536 6.872763 21 C 6.527317 8.778747 3.726326 4.831194 7.719645 22 C 7.234752 9.490140 4.871040 3.508658 8.321062 23 C 7.159093 9.373835 5.079616 2.595309 8.150705 24 C 6.359693 8.525741 4.247546 3.509393 7.348946 25 C 5.550368 7.734900 2.868461 4.832156 6.669574 26 C 3.994950 4.276680 4.420959 11.309309 4.591424 27 C 4.335497 4.331796 5.188047 11.483576 4.666964 28 C 5.397745 4.862281 6.539123 12.798232 5.478736 29 C 6.091553 5.321049 7.209250 13.882924 6.156710 30 C 5.855052 5.272373 6.682161 13.748317 6.099404 31 C 4.875215 4.768935 5.351400 12.526743 5.365547 32 H 2.099246 2.151316 6.390749 9.632652 1.080819 33 H 3.231604 2.148638 6.123358 12.218336 3.147733 34 H 3.263572 5.011550 1.927935 8.129933 4.385364 35 H 5.106351 6.101959 3.316544 10.930950 6.141944 36 H 6.952732 8.968080 3.347873 7.718479 8.260004 37 H 6.892598 9.098720 4.065750 5.634853 8.110347 38 H 8.053171 10.292486 5.827909 3.491083 9.109529 39 H 6.621065 8.673633 4.887690 3.492366 7.487978 40 H 5.162767 7.232189 2.525351 5.645730 6.252419 41 H 4.127783 4.409819 4.938397 10.682810 4.473096 42 H 7.027717 6.027996 8.283980 14.885502 6.964635 43 H 6.654016 5.950358 7.440822 14.657830 6.873064 44 H 3.262282 3.969340 4.037279 10.875534 4.124865 45 H 2.521350 4.195804 2.736931 9.113769 3.755213 46 H 5.644398 6.908391 3.002443 9.651983 6.641780 47 H 6.655782 7.875214 3.486597 10.576270 7.731731 48 H 6.075153 6.861189 4.184995 11.331915 6.939179 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345453 1.553561 0.000000 14 C 4.760683 2.549377 1.563859 0.000000 15 C 5.838838 3.921351 2.560204 1.535514 0.000000 16 C 5.442694 2.967956 2.521245 1.506466 2.487531 17 C 7.220320 4.774724 4.810343 3.917150 4.684106 18 C 6.667096 4.355012 4.256430 3.668954 4.359848 19 C 10.327577 8.891814 8.889468 8.909646 9.277433 20 C 7.370520 5.318433 5.261458 4.931491 5.495310 21 C 8.339236 6.338342 6.492132 6.137623 6.787286 22 C 9.209739 7.409955 7.554238 7.334117 7.902724 23 C 9.212846 7.603427 7.588079 7.528295 7.942810 24 C 8.345502 6.779605 6.570047 6.589330 6.879480 25 C 7.381578 5.594356 5.322427 5.229925 5.568379 26 C 3.218260 2.512377 1.526219 2.538084 3.003632 27 C 3.604311 3.567582 2.533092 3.629269 3.682438 28 C 4.236472 4.702374 3.806423 4.779020 4.685253 29 C 4.540022 5.064189 4.350954 5.133802 5.126507 30 C 4.234086 4.383328 3.849062 4.427638 4.659269 31 C 3.577141 3.107886 2.563009 3.125079 3.625366 32 H 3.131746 4.461318 5.201030 6.635846 7.615258 33 H 1.080481 2.855222 3.537823 4.813279 5.837736 34 H 4.371089 2.654319 1.924551 2.489224 3.077225 35 H 4.873969 2.750367 2.166517 1.092136 2.154568 36 H 8.144403 5.732758 5.869370 4.953831 5.684018 37 H 8.577689 6.487570 6.781252 6.303492 7.067211 38 H 10.037539 8.262307 8.510645 8.263548 8.883173 39 H 8.598788 7.242871 6.914804 7.064628 7.216607 40 H 6.848884 5.128746 4.619405 4.608405 4.789682 41 H 3.909992 3.807478 2.725250 3.871178 3.833234 42 H 5.363545 6.108753 5.433805 6.185485 6.094430 43 H 4.889638 5.066410 4.698340 5.102190 5.372338 44 H 2.734621 1.090390 2.190284 2.808461 4.227284 45 H 3.309234 1.090326 2.180529 2.761524 4.198279 46 H 6.021911 4.220153 2.781449 2.169406 1.092019 47 H 6.795415 4.715573 3.510936 2.171637 1.092362 48 H 5.800459 4.242462 2.824765 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735005 6.613745 5.702314 0.000000 20 C 3.596564 2.537526 1.474691 4.227705 0.000000 21 C 4.716961 3.034814 2.503557 3.719629 1.400220 22 C 5.972935 4.411656 3.775477 2.453564 2.420870 23 C 6.316497 5.202779 4.266844 1.435478 2.792227 24 C 5.538429 4.939310 3.764782 2.453884 2.420967 25 C 4.155796 3.756610 2.486834 3.720234 1.399825 26 C 3.866635 6.243162 5.748858 10.259908 6.750088 27 C 4.882330 7.241225 6.555604 10.499986 7.365002 28 C 6.138015 8.535042 7.909635 11.835974 8.746548 29 C 6.585709 8.991336 8.551655 12.881147 9.539875 30 C 5.874079 8.213815 7.955397 12.695044 9.080205 31 C 4.527638 6.847974 6.598201 11.452092 7.747497 32 H 6.810089 8.017868 7.115221 8.890634 7.194225 33 H 5.698032 7.609713 7.193099 11.233202 8.048760 34 H 2.454470 4.196850 3.177049 7.072824 3.773556 35 H 2.120030 4.267154 4.329062 9.790259 5.699079 36 H 3.489787 1.079772 2.208711 6.611323 2.939978 37 H 4.822901 2.753581 2.729187 4.584795 2.161084 38 H 6.859613 5.077236 4.648684 2.675222 3.403700 39 H 6.179887 5.875674 4.633388 2.675752 3.403951 40 H 3.778462 4.022946 2.686422 4.593757 2.150866 41 H 4.904318 7.144036 6.284343 9.742313 6.906708 42 H 7.650923 10.059157 9.629519 13.899875 10.611806 43 H 6.517584 8.772661 8.654725 13.586566 9.854594 44 H 3.356924 5.096215 4.951635 9.788385 6.059766 45 H 2.578856 3.930245 3.508492 8.030217 4.423001 46 H 2.771847 4.806173 4.202780 8.590981 5.103268 47 H 2.697494 4.501151 4.416761 9.468424 5.611688 48 H 3.440343 5.716543 5.412664 10.250105 6.538724 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399112 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006317 9.043041 8.998964 7.905688 6.703361 27 C 8.679779 9.582250 9.339092 8.133338 7.057957 28 C 10.062980 10.965589 10.699707 9.473841 8.422835 29 C 10.818803 11.821092 11.682115 10.511745 9.379256 30 C 10.293925 11.396721 11.420311 10.344046 9.121984 31 C 8.937352 10.064552 10.148258 9.122584 7.868151 32 H 7.952031 8.385287 8.109587 7.360998 6.873097 33 H 9.046254 10.004219 10.065953 9.180701 8.133518 34 H 5.092805 5.979292 5.819171 4.709994 3.527835 35 H 6.793352 8.061478 8.385842 7.534763 6.162478 36 H 2.942575 4.261896 5.272327 5.281336 4.281178 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156912 1.083982 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083568 41 H 8.240189 9.027738 8.652635 7.394135 6.420581 42 H 11.896824 12.887980 12.721021 11.531020 10.420441 43 H 11.021277 12.176242 12.283215 11.253318 9.998528 44 H 6.997130 8.149463 8.469831 7.717768 6.493587 45 H 5.341396 6.429006 6.724718 6.024219 4.851298 46 H 6.461995 7.449130 7.319550 6.159836 4.928359 47 H 6.817013 7.974527 8.117422 7.144889 5.828561 48 H 7.844309 8.946474 8.938427 7.825027 6.542914 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720555 2.394031 1.384297 32 H 5.561926 5.495503 6.274120 7.041947 7.094939 33 H 3.048137 3.539568 3.914424 3.897672 3.446138 34 H 3.196836 3.609066 4.993439 5.876958 5.635021 35 H 2.758251 4.039957 4.998501 5.055463 4.099256 36 H 7.296792 8.316403 9.605175 10.031077 9.209064 37 H 8.304772 9.118919 10.487701 11.129114 10.479914 38 H 10.014362 10.598374 11.982578 12.807934 12.337840 39 H 8.132896 8.176148 9.463660 10.594396 10.568298 40 H 5.898902 6.138716 7.481896 8.487255 8.321015 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410091 3.868880 3.377355 2.162253 1.083392 44 H 2.751990 3.992008 4.927436 4.986591 4.058080 45 H 3.461333 4.469252 5.690133 6.121478 5.430691 46 H 3.332365 3.678449 4.770895 5.476431 5.248622 47 H 4.010331 4.743114 5.667002 5.990331 5.425998 48 H 2.668838 3.205878 3.956876 4.271322 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402695 0.000000 33 H 2.984574 4.162575 0.000000 34 H 4.434893 5.021156 4.936247 0.000000 35 H 2.823618 7.125721 4.719642 3.491899 0.000000 36 H 7.845589 8.831626 8.538830 5.237014 5.212244 37 H 9.101227 8.409844 9.218414 5.623274 6.806152 38 H 10.991057 9.131618 10.836229 7.000012 8.928296 39 H 9.423252 7.408987 9.460353 4.996431 8.072326 40 H 7.125158 6.520547 7.560781 2.753159 5.623832 41 H 3.366997 5.156417 4.121488 3.169296 4.522482 42 H 3.386795 7.800802 4.659701 6.930343 6.062787 43 H 2.135573 7.887677 3.963412 6.556608 4.571934 44 H 2.820929 5.160792 2.697735 3.633228 2.563466 45 H 4.113565 4.604310 3.797372 2.539282 3.069942 46 H 4.259111 7.388513 6.178319 2.649085 3.061377 47 H 4.433050 8.585712 6.758487 3.890608 2.512760 48 H 3.077183 7.833868 5.640296 3.743949 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726917 2.457519 0.000000 39 H 6.291722 4.957230 4.303253 0.000000 40 H 4.747344 4.297982 4.956500 2.472230 0.000000 41 H 8.219773 8.790848 10.066174 7.334442 5.456624 42 H 11.095009 12.212188 13.879320 11.572927 9.508748 43 H 9.718837 11.123542 13.085577 11.529989 9.239114 44 H 5.986367 7.000457 8.945727 8.242419 6.075849 45 H 4.835821 5.446916 7.241080 6.598839 4.560822 46 H 5.817044 6.899473 8.476115 6.381105 4.040966 47 H 5.393121 7.007469 8.908415 7.555926 5.157727 48 H 6.714355 8.125952 9.937008 8.086143 5.700479 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474771 5.983513 4.537927 0.000000 45 H 4.538612 7.176633 6.087116 1.772035 0.000000 46 H 3.518024 6.436374 6.083097 4.762112 4.410771 47 H 4.911946 6.909862 6.006494 4.907693 4.852654 48 H 3.563810 5.172620 4.574439 4.424440 4.755956 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 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 3126.4900353442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475797043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000007 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3674 3584. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3664 3568. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000069 0.000001876 0.000001252 2 9 0.000000452 0.000001845 0.000001172 3 9 -0.000001334 -0.000000491 -0.000000795 4 8 -0.000000659 -0.000000317 0.000000071 5 7 0.000001195 -0.000000407 -0.000000097 6 7 0.000001781 -0.000001173 -0.000000248 7 7 0.000001965 -0.000001257 -0.000000276 8 7 -0.000000171 0.000000374 -0.000000076 9 7 -0.000000089 -0.000002892 -0.000002273 10 6 0.000001972 -0.000001418 -0.000000470 11 6 0.000002181 -0.000000769 0.000000124 12 6 0.000001092 0.000000075 0.000000457 13 6 0.000000018 0.000000635 0.000000096 14 6 -0.000000677 0.000001046 0.000000786 15 6 -0.000001593 0.000001547 0.000000409 16 6 -0.000000323 0.000000899 0.000000893 17 6 0.000000203 0.000001062 0.000000762 18 6 -0.000000158 0.000000633 0.000000142 19 6 -0.000000019 -0.000002895 -0.000001063 20 6 -0.000000279 -0.000000316 -0.000000224 21 6 0.000000423 -0.000000389 -0.000000269 22 6 0.000000524 -0.000001292 -0.000000710 23 6 -0.000000229 -0.000001493 -0.000001392 24 6 -0.000000686 -0.000001795 -0.000001101 25 6 -0.000000495 -0.000001126 -0.000000732 26 6 -0.000000396 0.000000745 0.000000016 27 6 -0.000000936 -0.000000079 -0.000000126 28 6 -0.000001147 0.000000189 0.000000186 29 6 -0.000000704 0.000000913 0.000000164 30 6 -0.000000499 0.000001124 0.000001047 31 6 0.000000124 0.000001412 0.000000714 32 1 0.000002248 -0.000002422 -0.000001056 33 1 0.000001716 0.000000011 0.000000458 34 1 -0.000000143 -0.000000368 -0.000000459 35 1 -0.000000280 0.000001687 0.000001003 36 1 0.000000379 0.000001389 0.000001043 37 1 0.000000888 0.000000120 0.000000238 38 1 0.000000929 -0.000001139 -0.000000488 39 1 -0.000001033 -0.000002188 -0.000001567 40 1 -0.000000946 -0.000000859 -0.000000945 41 1 -0.000001042 -0.000000476 -0.000000625 42 1 -0.000000993 0.000000847 0.000000273 43 1 -0.000000082 0.000001854 0.000001155 44 1 0.000001310 0.000000890 0.000000714 45 1 0.000001197 0.000000176 0.000000488 46 1 -0.000001935 0.000000754 0.000000080 47 1 -0.000001996 0.000001876 0.000000705 48 1 -0.000001819 0.000001585 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 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 0.000000483 RMS 0.000000112 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 DE= 7.50D-11 DEPred=-6.70D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00027 0.00200 0.00206 0.00309 0.00481 Eigenvalues --- 0.00645 0.00886 0.00893 0.01349 0.01461 Eigenvalues --- 0.01590 0.01655 0.01760 0.01849 0.01865 Eigenvalues --- 0.01896 0.01995 0.02007 0.02120 0.02129 Eigenvalues --- 0.02172 0.02198 0.02220 0.02253 0.02270 Eigenvalues --- 0.02303 0.02430 0.02462 0.02642 0.02778 Eigenvalues --- 0.03073 0.03239 0.03641 0.04314 0.04428 Eigenvalues --- 0.04881 0.04972 0.05093 0.05299 0.05417 Eigenvalues --- 0.05552 0.05695 0.05744 0.06425 0.07081 Eigenvalues --- 0.07690 0.08355 0.08696 0.09338 0.10764 Eigenvalues --- 0.11820 0.12943 0.13086 0.13649 0.14210 Eigenvalues --- 0.14709 0.14978 0.15099 0.15300 0.15349 Eigenvalues --- 0.15694 0.15782 0.15854 0.15988 0.16392 Eigenvalues --- 0.17698 0.18156 0.18927 0.19664 0.19881 Eigenvalues --- 0.20466 0.21185 0.21363 0.22057 0.22299 Eigenvalues --- 0.22399 0.22716 0.22970 0.23353 0.23694 Eigenvalues --- 0.24694 0.25050 0.26227 0.27051 0.27393 Eigenvalues --- 0.27868 0.28072 0.29709 0.30198 0.30552 Eigenvalues --- 0.31880 0.32986 0.33164 0.33740 0.34038 Eigenvalues --- 0.34464 0.34621 0.34897 0.35147 0.35224 Eigenvalues --- 0.35402 0.35482 0.35530 0.35623 0.35673 Eigenvalues --- 0.35923 0.36086 0.36168 0.36758 0.36909 Eigenvalues --- 0.37664 0.38002 0.38747 0.39526 0.40566 Eigenvalues --- 0.40756 0.41878 0.42974 0.43629 0.44069 Eigenvalues --- 0.44483 0.45504 0.46573 0.46976 0.47719 Eigenvalues --- 0.48487 0.48782 0.49116 0.50299 0.50578 Eigenvalues --- 0.51006 0.52340 0.52788 0.53923 0.58523 Eigenvalues --- 0.61519 0.67275 1.27135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 190 189 188 187 186 RFO step: Lambda=-7.24395713D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.62776 0.23403 0.26729 0.00416 -0.13323 Iteration 1 RMS(Cart)= 0.00012382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 -0.00001 0.00000 3.27559 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R6 1.84092 0.00000 0.00000 0.00001 0.00001 1.84093 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 -0.00001 -0.00001 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49707 R13 2.46211 0.00000 0.00000 0.00001 0.00001 2.46212 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00001 0.00001 2.93582 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 -0.00001 -0.00001 2.95526 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00001 0.00001 2.84682 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00001 0.00001 2.78677 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64604 R34 2.64529 0.00000 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0.00000 0.00000 0.00000 -0.00873 D124 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000543 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-3.513915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992870 7.927293 6.676671 2 9 0 -2.008246 10.811878 2.835717 3 9 0 2.410785 9.471210 -0.001137 4 8 0 1.072967 8.393642 4.469860 5 7 0 1.117492 11.168770 5.084992 6 7 0 2.150381 10.905664 5.917287 7 7 0 2.701985 12.547982 4.463984 8 7 0 -0.511182 7.358285 6.486055 9 7 0 3.789573 4.282496 11.979260 10 6 0 3.071436 11.757263 5.506270 11 6 0 1.466592 12.143192 4.227271 12 6 0 -0.105036 10.395987 5.144840 13 6 0 -0.064663 9.168984 4.192786 14 6 0 -1.365128 8.319030 4.371695 15 6 0 -1.373238 7.103731 3.433195 16 6 0 -1.499129 7.859033 5.799944 17 6 0 -2.209177 7.235648 8.040205 18 6 0 -0.890787 7.007331 7.765172 19 6 0 2.997867 4.744893 11.268909 20 6 0 0.109884 6.429483 8.681401 21 6 0 -0.108255 6.399070 10.064192 22 6 0 0.832920 5.844320 10.916443 23 6 0 2.017654 5.316850 10.389908 24 6 0 2.251480 5.349619 9.010861 25 6 0 1.300863 5.903185 8.167505 26 6 0 0.061727 9.652635 2.750757 27 6 0 1.187256 9.326302 1.996315 28 6 0 1.312190 9.800848 0.700817 29 6 0 0.351459 10.601266 0.105465 30 6 0 -0.777080 10.933043 0.846767 31 6 0 -0.900377 10.457819 2.141079 32 1 0 4.041776 11.814326 5.978876 33 1 0 0.798788 12.522131 3.467088 34 1 0 0.906276 7.948101 5.319996 35 1 0 -2.219951 8.956355 4.135358 36 1 0 -2.757657 7.021938 8.945414 37 1 0 -1.011455 6.826302 10.485676 38 1 0 0.658355 5.826216 11.986006 39 1 0 3.170310 4.941204 8.605935 40 1 0 1.475771 5.924926 7.098368 41 1 0 1.960932 8.706666 2.429222 42 1 0 0.483795 10.955085 -0.909689 43 1 0 -1.560716 11.556153 0.432777 44 1 0 -0.946015 11.045341 4.899799 45 1 0 -0.211078 10.061170 6.177053 46 1 0 -0.493649 6.482414 3.614290 47 1 0 -2.269486 6.501847 3.599707 48 1 0 -1.364703 7.426075 2.389599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903391 0.000000 3 F 8.727903 5.419683 0.000000 4 O 4.649572 4.244074 4.789649 0.000000 5 N 5.471351 3.867408 5.515707 2.842834 0.000000 6 N 5.991693 5.176780 6.095343 3.092914 1.352331 7 N 7.660165 5.277461 5.430344 4.462318 2.190547 8 N 2.553209 5.243422 7.421995 2.765236 4.374397 9 N 9.348985 12.643256 13.128356 8.981790 10.104044 10 C 7.267346 5.816251 5.999503 4.047465 2.083674 11 C 6.607584 3.972823 5.090228 3.777952 1.344268 12 C 4.096406 3.021129 5.802211 2.419230 1.447532 13 C 4.035577 2.884138 4.879362 1.404324 2.488506 14 C 2.848845 2.997852 5.891239 2.441210 3.846194 15 C 3.717741 3.809274 5.631911 2.953381 5.045464 16 C 1.733370 4.214871 7.179073 2.944589 4.279278 17 C 1.718071 6.317949 9.539652 4.986058 5.938809 18 C 2.539669 6.326359 8.791282 4.078880 5.341734 19 C 8.191779 11.532051 12.235060 7.952715 9.112784 20 C 3.986158 7.606831 9.483286 4.745789 6.034092 21 C 4.704441 8.679498 10.821019 6.055588 7.003208 22 C 6.078742 9.901868 11.611958 6.936504 7.901681 23 C 6.760760 10.171971 11.197637 6.738400 7.949678 24 C 6.292539 9.279760 9.911055 5.592464 7.110618 25 C 4.975514 7.967022 8.982731 4.463954 6.104252 26 C 5.264995 2.373995 3.622694 2.358598 2.976903 27 C 6.429340 3.622536 2.346878 2.646005 3.597148 28 C 7.599644 4.074958 1.344734 4.030279 4.596750 29 C 7.843177 3.614809 2.351428 4.943898 5.069966 30 C 6.923297 2.342301 3.608099 4.795627 4.648389 31 C 5.599436 1.354715 4.065254 3.684852 3.639213 32 H 8.067353 6.891090 6.626529 4.774101 3.125253 33 H 6.766877 3.347093 4.892365 4.257364 2.133254 34 H 4.128479 4.781977 5.735666 0.974178 3.236131 35 H 2.848622 2.275270 6.230520 3.357356 4.115229 36 H 2.454014 7.228669 10.618498 6.048622 6.864098 37 H 4.432460 8.683334 11.343744 6.556783 7.249609 38 H 6.777537 10.756179 12.651032 7.953366 8.739433 39 H 7.115024 9.725105 9.756000 5.781460 7.442692 40 H 4.914880 7.361445 7.990830 3.628479 5.628493 41 H 6.571789 4.511267 2.587188 2.247371 3.718395 42 H 8.877364 4.500983 2.596274 5.987292 6.031868 43 H 7.362466 2.555064 4.506449 5.765050 5.382004 44 H 4.131479 2.333083 6.145337 3.360453 2.075473 45 H 3.541386 3.867545 6.737377 2.709968 2.045598 46 H 4.208557 4.652358 5.517242 2.615163 5.169204 47 H 3.467404 4.385008 6.609700 3.938025 5.954650 48 H 4.613148 3.475173 4.914520 3.347522 5.237766 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471164 6.430099 0.000000 9 N 9.126928 11.224102 7.624452 0.000000 10 C 1.320038 1.359444 5.757269 9.914004 0.000000 11 C 2.203451 1.321395 5.648808 11.281849 2.088134 12 C 2.437899 3.601946 3.345362 9.962532 3.474720 13 C 3.300966 4.375558 2.955858 9.968053 4.273118 14 C 4.630154 5.868045 2.474424 10.036912 5.726413 15 C 5.748155 6.878215 3.182435 10.375414 6.760779 16 C 4.755486 6.435868 1.302895 8.885152 6.014359 17 C 6.081245 8.070301 2.305126 7.760301 7.399372 18 C 5.278293 7.382727 1.379641 6.862145 6.585112 19 C 8.204461 10.357738 6.482201 1.159831 9.076715 20 C 5.642707 7.870299 2.463318 5.387536 6.872953 21 C 6.527453 8.778889 3.726326 4.831194 7.719801 22 C 7.234948 9.490348 4.871041 3.508657 8.321288 23 C 7.159385 9.374121 5.079619 2.595308 8.151030 24 C 6.360035 8.526046 4.247550 3.509398 7.349312 25 C 5.550672 7.735149 2.868466 4.832162 6.669883 26 C 3.994930 4.276580 4.420941 11.309310 4.591367 27 C 4.335436 4.331630 5.188019 11.483519 4.666850 28 C 5.397661 4.862068 6.539097 12.798161 5.478584 29 C 6.091474 5.320843 7.209231 13.882885 6.156565 30 C 5.854993 5.272209 6.682153 13.748327 6.099293 31 C 4.875185 4.768824 5.351392 12.526773 5.365479 32 H 2.099246 2.151322 6.390849 9.633103 1.080820 33 H 3.231601 2.148635 6.123356 12.218570 3.147732 34 H 3.263699 5.011609 1.927891 8.129936 4.385468 35 H 5.106356 6.101904 3.316549 10.930971 6.141927 36 H 6.952821 8.968169 3.347869 7.718483 8.260105 37 H 6.892647 9.098793 4.065741 5.634856 8.110417 38 H 8.053340 10.292686 5.827908 3.491080 9.109735 39 H 6.621469 8.673993 4.887694 3.492378 7.488415 40 H 5.163119 7.232458 2.525356 5.645739 6.252766 41 H 4.127721 4.409662 4.938358 10.682717 4.472984 42 H 7.027628 6.027774 8.283959 14.885450 6.964475 43 H 6.653963 5.950208 7.440820 14.657863 6.872962 44 H 3.262278 3.969353 4.037286 10.875690 4.124870 45 H 2.521336 4.195804 2.736993 9.113939 3.755207 46 H 5.644451 6.908341 3.002414 9.651858 6.641796 47 H 6.655825 7.875167 3.486564 10.576135 7.731742 48 H 6.075189 6.861119 4.184978 11.331824 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522830 0.000000 13 C 3.345421 1.553567 0.000000 14 C 4.760642 2.549379 1.563854 0.000000 15 C 5.838780 3.921353 2.560199 1.535513 0.000000 16 C 5.442685 2.967961 2.521235 1.506470 2.487535 17 C 7.220369 4.774755 4.810339 3.917155 4.684094 18 C 6.667162 4.355059 4.256426 3.668957 4.359825 19 C 10.327841 8.891968 8.889498 8.909644 9.277343 20 C 7.370644 5.318515 5.261463 4.931492 5.495264 21 C 8.339348 6.338405 6.492128 6.137630 6.787256 22 C 9.209905 7.410050 7.554244 7.334122 7.902674 23 C 9.213072 7.603564 7.588102 7.528293 7.942729 24 C 8.345742 6.779758 6.570077 6.589318 6.879378 25 C 7.381775 5.594491 5.322452 5.229913 5.568287 26 C 3.218169 2.512372 1.526218 2.538081 3.003624 27 C 3.604173 3.567555 2.533088 3.629282 3.682469 28 C 4.236307 4.702347 3.806419 4.779033 4.685281 29 C 4.539861 5.064171 4.350952 5.133808 5.126511 30 C 4.233950 4.383321 3.849063 4.427638 4.659253 31 C 3.577041 3.107888 2.563009 3.125069 3.625337 32 H 3.131748 4.461317 5.201037 6.635867 7.615285 33 H 1.080479 2.855212 3.537764 4.813200 5.837628 34 H 4.371131 2.654351 1.924546 2.489205 3.077201 35 H 4.873908 2.750356 2.166513 1.092135 2.154569 36 H 8.144470 5.732798 5.869369 4.953836 5.684001 37 H 8.577743 6.487587 6.781227 6.303499 7.067202 38 H 10.037700 8.262393 8.510648 8.263556 8.883130 39 H 8.599069 7.243047 6.914843 7.064609 7.216481 40 H 6.849096 5.128899 4.619443 4.608382 4.789564 41 H 3.909867 3.807442 2.725240 3.871193 3.833283 42 H 5.363380 6.108734 5.433803 6.185492 6.094435 43 H 4.889518 5.066411 4.698342 5.102185 5.372310 44 H 2.734637 1.090390 2.190289 2.808438 4.227261 45 H 3.309236 1.090326 2.180538 2.761557 4.198311 46 H 6.021852 4.220149 2.781429 2.169400 1.092020 47 H 6.795358 4.715571 3.510927 2.171632 1.092360 48 H 5.800384 4.242462 2.824769 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226566 1.365989 0.000000 19 C 7.735012 6.613751 5.702318 0.000000 20 C 3.596571 2.537534 1.474695 4.227705 0.000000 21 C 4.716972 3.034841 2.503563 3.719629 1.400222 22 C 5.972946 4.411677 3.775483 2.453562 2.420870 23 C 6.316504 5.202787 4.266848 1.435478 2.792228 24 C 5.538430 4.939305 3.764783 2.453889 2.420967 25 C 4.155796 3.756600 2.486833 3.720238 1.399824 26 C 3.866630 6.243163 5.748850 10.259910 6.750078 27 C 4.882329 7.241214 6.555577 10.499934 7.364961 28 C 6.138018 8.535039 7.909612 11.835910 8.746506 29 C 6.585713 8.991348 8.551647 12.881113 9.539854 30 C 5.874084 8.213840 7.955405 12.695057 9.080211 31 C 4.527636 6.847994 6.598210 11.452122 7.747511 32 H 6.810138 8.017965 7.115351 8.891067 7.194438 33 H 5.697993 7.609740 7.193136 11.233423 8.048851 34 H 2.454436 4.196805 3.177006 7.072826 3.773524 35 H 2.120035 4.267174 4.329079 9.790280 5.699098 36 H 3.489785 1.079771 2.208707 6.611325 2.939982 37 H 4.822908 2.753622 2.729189 4.584799 2.161082 38 H 6.859624 5.077262 4.648690 2.675220 3.403700 39 H 6.179884 5.875662 4.633386 2.675763 3.403950 40 H 3.778452 4.022920 2.686414 4.593764 2.150864 41 H 4.904312 7.144007 6.284299 9.742225 6.906641 42 H 7.650929 10.059170 9.629509 13.899831 10.611780 43 H 6.517590 8.772697 8.654745 13.586600 9.854615 44 H 3.356897 5.096223 4.951660 9.788535 6.059833 45 H 2.578894 3.930306 3.508569 8.030388 4.423112 46 H 2.771850 4.806154 4.202746 8.590859 5.103201 47 H 2.697489 4.501125 4.416721 9.468292 5.611617 48 H 3.440346 5.716532 5.412645 10.250019 6.538682 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407650 1.399664 0.000000 24 C 2.789122 2.426579 1.399113 0.000000 25 C 2.414319 2.789103 2.407624 1.386130 0.000000 26 C 8.006304 9.043032 8.998961 7.905685 6.703357 27 C 8.679727 9.582193 9.339039 8.133291 7.057919 28 C 10.062929 10.965530 10.699645 9.473782 8.422787 29 C 10.818781 11.821066 11.682081 10.511706 9.379223 30 C 10.293938 11.396735 11.420319 10.344043 9.121980 31 C 8.937372 10.064577 10.148283 9.122599 7.868161 32 H 7.952204 8.385541 8.109960 7.361421 6.873448 33 H 9.046346 10.004360 10.066138 9.180885 8.133661 34 H 5.092756 5.979256 5.819162 4.710007 3.527845 35 H 6.793382 8.061507 8.385862 7.534770 6.162482 36 H 2.942611 4.261922 5.272332 5.281324 4.281160 37 H 1.084411 2.133440 3.385722 3.873295 3.401893 38 H 2.146910 1.083866 2.157470 3.408325 3.872944 39 H 3.873096 3.408439 2.156915 1.083982 2.147664 40 H 3.395594 3.872654 3.390815 2.142506 1.083568 41 H 8.240103 9.027645 8.652548 7.394062 6.420521 42 H 11.896800 12.887948 12.720979 11.530970 10.420401 43 H 11.021311 12.176280 12.283244 11.253329 9.998535 44 H 6.997187 8.149554 8.469961 7.717905 6.493699 45 H 5.341479 6.429119 6.724876 6.024398 4.851464 46 H 6.461943 7.449053 7.319438 6.159702 4.928240 47 H 6.816968 7.974453 8.117303 7.144743 5.828428 48 H 7.844283 8.946428 8.938350 7.824931 6.542831 26 27 28 29 30 26 C 0.000000 27 C 1.393733 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825140 2.428870 1.384961 0.000000 30 C 2.442994 2.785982 2.380802 1.390397 0.000000 31 C 1.394874 2.378971 2.720556 2.394034 1.384299 32 H 5.561874 5.495392 6.273966 7.041798 7.094827 33 H 3.048014 3.539407 3.914233 3.897478 3.445960 34 H 3.196824 3.609049 4.993421 5.876941 5.635010 35 H 2.758257 4.039978 4.998526 5.055484 4.099269 36 H 7.296798 8.316394 9.605175 10.031096 9.209099 37 H 8.304749 9.118858 10.487646 11.129092 10.479925 38 H 10.014353 10.598314 11.982517 12.807910 12.337861 39 H 8.132894 8.176102 9.463596 10.594348 10.568288 40 H 5.898903 6.138692 7.481858 8.487221 8.321003 41 H 2.145978 1.081633 2.146039 3.402904 3.867509 42 H 3.908118 3.404799 2.147611 1.083161 2.162274 43 H 3.410093 3.868881 3.377356 2.162257 1.083392 44 H 2.752009 3.992012 4.927444 4.986610 4.058105 45 H 3.461332 4.469221 5.690103 6.121465 5.430697 46 H 3.332332 3.678448 4.770890 5.476405 5.248582 47 H 4.010329 4.743150 5.667043 5.990352 5.425998 48 H 2.668840 3.205936 3.956929 4.271337 3.876139 31 32 33 34 35 31 C 0.000000 32 H 6.402630 0.000000 33 H 2.984433 4.162576 0.000000 34 H 4.434884 5.021272 4.936251 0.000000 35 H 2.823618 7.125712 4.719547 3.491882 0.000000 36 H 7.845619 8.831739 8.538880 5.236969 5.212268 37 H 9.101239 8.409921 9.218461 5.623200 6.806183 38 H 10.991087 9.131846 10.836373 6.999968 8.928331 39 H 9.423263 7.409500 9.460566 4.996466 8.072323 40 H 7.125160 6.520941 7.560927 2.753211 5.623819 41 H 3.366995 5.156307 4.121349 3.169274 4.522503 42 H 3.386797 7.800632 4.659510 6.930326 6.062810 43 H 2.135575 7.887571 3.963258 6.556599 4.571942 44 H 2.820957 5.160794 2.697759 3.633241 2.563425 45 H 4.113581 4.604302 3.797376 2.539308 3.069968 46 H 4.259064 7.388547 6.178207 2.649049 3.061374 47 H 4.433032 8.585738 6.758381 3.890567 2.512764 48 H 3.077147 7.833879 5.640164 3.743939 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.336643 0.000000 38 H 4.726954 2.457525 0.000000 39 H 6.291700 4.957235 4.303260 0.000000 40 H 4.747307 4.297979 4.956503 2.472232 0.000000 41 H 8.219742 8.790752 10.066074 7.334377 5.456591 42 H 11.095031 12.212165 13.879292 11.572866 9.508706 43 H 9.718887 11.123577 13.085624 11.529990 9.239106 44 H 5.986386 7.000471 8.945815 8.242576 6.075969 45 H 4.835889 5.446945 7.241180 6.599038 4.561008 46 H 5.817018 6.899444 8.476045 6.380944 4.040818 47 H 5.393087 7.007459 8.908353 7.555747 5.157559 48 H 6.714340 8.125945 9.936969 8.086022 5.700372 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950492 2.518635 0.000000 44 H 4.474762 5.983532 4.537959 0.000000 45 H 4.538562 7.176618 6.087134 1.772033 0.000000 46 H 3.518047 6.436347 6.083049 4.762087 4.410793 47 H 4.911996 6.909887 6.006481 4.907663 4.852683 48 H 3.563893 5.172635 4.574398 4.424420 4.755983 46 47 48 46 H 0.000000 47 H 1.776003 0.000000 48 H 1.774570 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729762 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4897504010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472944758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000011 0.000038 -0.000050 Rot= 1.000000 -0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3657 3597. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2954 903. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000690 0.000002256 0.000002270 2 9 0.000001813 0.000002507 -0.000000379 3 9 -0.000001426 -0.000000930 -0.000000646 4 8 -0.000000447 -0.000003257 0.000006762 5 7 0.000001127 0.000003195 0.000000015 6 7 0.000003593 -0.000001634 -0.000001486 7 7 0.000003403 0.000000292 0.000002716 8 7 -0.000002436 0.000000699 -0.000000104 9 7 -0.000001492 -0.000003383 -0.000002889 10 6 0.000000692 -0.000002461 -0.000000826 11 6 0.000003153 -0.000003779 -0.000000531 12 6 0.000000244 -0.000003505 0.000001145 13 6 -0.000000209 0.000004925 -0.000002398 14 6 -0.000001712 0.000002100 0.000004582 15 6 -0.000000353 0.000002000 0.000001328 16 6 0.000002259 -0.000002413 -0.000000358 17 6 0.000001267 0.000000365 0.000000982 18 6 0.000000025 0.000000546 -0.000001138 19 6 0.000002245 -0.000001789 -0.000000889 20 6 -0.000002527 0.000000614 -0.000000088 21 6 0.000000915 -0.000000505 -0.000002432 22 6 0.000001246 -0.000002365 -0.000002616 23 6 -0.000002530 -0.000000287 -0.000001935 24 6 -0.000001580 -0.000002328 -0.000000115 25 6 -0.000000056 -0.000000794 0.000000821 26 6 -0.000002774 0.000003216 -0.000000730 27 6 -0.000000683 -0.000001024 -0.000000957 28 6 0.000000272 -0.000000388 0.000000428 29 6 -0.000003243 0.000003258 0.000000905 30 6 -0.000000959 -0.000000360 0.000001680 31 6 0.000000191 0.000000825 -0.000000188 32 1 0.000001778 -0.000001999 -0.000001715 33 1 0.000000888 0.000000962 -0.000000396 34 1 0.000001741 0.000001015 -0.000003355 35 1 -0.000000328 0.000001345 0.000001217 36 1 -0.000000161 0.000001679 0.000001846 37 1 0.000000877 -0.000000074 0.000000602 38 1 0.000001318 -0.000000860 0.000000004 39 1 -0.000001103 -0.000002164 -0.000001113 40 1 -0.000000458 -0.000000799 -0.000001311 41 1 -0.000000495 -0.000000600 -0.000000916 42 1 -0.000001021 0.000001038 0.000000188 43 1 0.000000530 0.000001726 0.000001355 44 1 0.000002079 0.000001240 0.000000104 45 1 0.000000770 -0.000000626 0.000000032 46 1 -0.000002481 0.000000253 -0.000000370 47 1 -0.000002662 0.000000829 0.000000417 48 1 -0.000001981 0.000001434 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006762 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003644 RMS 0.000000969 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 DE= 7.06D-10 DEPred=-3.51D-11 R=-2.01D+01 Trust test=-2.01D+01 RLast= 3.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00100 0.00259 0.00341 0.00445 0.00519 Eigenvalues --- 0.00765 0.00836 0.00920 0.01219 0.01525 Eigenvalues --- 0.01625 0.01705 0.01786 0.01851 0.01897 Eigenvalues --- 0.01948 0.02000 0.02100 0.02115 0.02161 Eigenvalues --- 0.02175 0.02193 0.02225 0.02263 0.02292 Eigenvalues --- 0.02356 0.02401 0.02541 0.02659 0.02740 Eigenvalues --- 0.03114 0.03231 0.03599 0.04083 0.04394 Eigenvalues --- 0.04755 0.04974 0.05062 0.05282 0.05342 Eigenvalues --- 0.05573 0.05609 0.06219 0.06581 0.06966 Eigenvalues --- 0.07577 0.08046 0.08333 0.09055 0.10823 Eigenvalues --- 0.11300 0.12036 0.13052 0.13382 0.13851 Eigenvalues --- 0.14512 0.14972 0.15186 0.15332 0.15394 Eigenvalues --- 0.15622 0.15702 0.15855 0.15940 0.16321 Eigenvalues --- 0.16362 0.17737 0.18176 0.18914 0.19702 Eigenvalues --- 0.20108 0.20969 0.21413 0.21694 0.22017 Eigenvalues --- 0.22283 0.22761 0.23019 0.23358 0.23779 Eigenvalues --- 0.24375 0.24939 0.25239 0.26326 0.27054 Eigenvalues --- 0.27582 0.28296 0.29501 0.30524 0.30942 Eigenvalues --- 0.31894 0.32323 0.33001 0.33546 0.33911 Eigenvalues --- 0.34178 0.34663 0.34820 0.35034 0.35140 Eigenvalues --- 0.35372 0.35449 0.35480 0.35567 0.35693 Eigenvalues --- 0.35725 0.35948 0.36104 0.36383 0.36596 Eigenvalues --- 0.36932 0.37330 0.38423 0.39078 0.40105 Eigenvalues --- 0.40989 0.41699 0.42589 0.43337 0.43697 Eigenvalues --- 0.44374 0.45470 0.46224 0.46803 0.47332 Eigenvalues --- 0.47924 0.48565 0.48951 0.49943 0.50294 Eigenvalues --- 0.50730 0.51581 0.52208 0.53236 0.58517 Eigenvalues --- 0.60518 0.65924 1.26462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 191 190 189 188 187 RFO step: Lambda=-5.16392098D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02308 0.55137 0.29802 0.12604 0.00148 Iteration 1 RMS(Cart)= 0.00012316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00001 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00001 0.00000 0.00001 2.65380 R6 1.84093 0.00000 -0.00001 0.00000 -0.00001 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00001 0.00000 0.00001 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49707 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46212 0.00000 -0.00001 0.00000 -0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93582 0.00000 -0.00001 0.00000 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00001 0.00000 0.00001 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84682 0.00000 -0.00001 0.00000 -0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 -0.00001 0.00000 -0.00001 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64604 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 -0.00001 0.00000 -0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00001 0.00000 0.00001 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86092 0.00000 0.00001 0.00000 0.00001 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 -0.00001 2.11267 A5 2.25582 0.00000 0.00001 0.00000 0.00001 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 -0.00001 0.00000 -0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90092 0.00000 -0.00001 0.00000 -0.00001 1.90091 A17 1.86003 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89717 0.00000 0.00001 0.00000 0.00000 1.89718 A21 1.91367 0.00000 -0.00001 0.00000 -0.00001 1.91367 A22 1.92944 0.00000 -0.00001 0.00000 -0.00001 1.92944 A23 1.86951 0.00000 0.00001 0.00000 0.00001 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00001 0.00000 0.00001 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92665 0.00000 0.00001 0.00000 0.00001 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91487 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92271 0.00000 0.00001 0.00000 0.00001 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 -0.00001 0.00000 -0.00001 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14618 0.00000 -0.00001 0.00000 -0.00001 2.14617 A41 2.15217 0.00000 0.00001 0.00000 0.00001 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24717 0.00000 0.00001 0.00000 0.00001 2.24718 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20846 0.00000 -0.00001 0.00000 -0.00001 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 -0.00001 0.00000 -0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00001 2.09185 A58 2.09298 0.00000 0.00000 0.00000 -0.00001 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05166 0.00000 -0.00001 0.00000 -0.00001 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00002 0.00000 0.00002 3.14200 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12765 0.00000 0.00003 0.00000 0.00003 3.12768 D3 0.00808 0.00000 0.00001 0.00000 0.00001 0.00809 D4 -3.11297 0.00000 -0.00002 0.00000 -0.00002 -3.11299 D5 1.26207 0.00000 -0.00005 0.00000 -0.00005 1.26202 D6 -0.85156 0.00000 -0.00004 0.00000 -0.00004 -0.85160 D7 -2.95247 0.00000 -0.00004 0.00000 -0.00004 -2.95251 D8 0.00514 0.00000 0.00001 0.00000 0.00001 0.00515 D9 3.08650 0.00000 0.00002 0.00000 0.00002 3.08652 D10 -0.00618 0.00000 -0.00002 0.00000 -0.00002 -0.00620 D11 -3.14045 0.00000 0.00001 0.00000 0.00001 -3.14044 D12 -3.08113 0.00000 -0.00003 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3.07349 0.00000 -0.00005 -0.00001 -0.00006 3.07344 D32 -1.09341 0.00000 -0.00005 -0.00001 -0.00005 -1.09346 D33 3.07560 0.00000 -0.00004 -0.00001 -0.00005 3.07555 D34 -1.08531 0.00000 -0.00006 -0.00001 -0.00007 -1.08538 D35 1.03097 0.00000 -0.00006 -0.00001 -0.00006 1.03090 D36 -1.11240 0.00000 -0.00004 -0.00001 -0.00005 -1.11245 D37 1.00987 0.00000 -0.00005 -0.00001 -0.00006 1.00981 D38 3.12615 0.00000 -0.00005 -0.00001 -0.00006 3.12609 D39 -1.04170 0.00000 0.00001 0.00000 0.00000 -1.04170 D40 1.09007 0.00000 0.00001 0.00000 0.00001 1.09008 D41 -3.13002 0.00000 0.00001 0.00000 0.00001 -3.13001 D42 3.12869 0.00000 0.00002 0.00000 0.00002 3.12871 D43 -1.02272 0.00000 0.00002 0.00000 0.00002 -1.02270 D44 1.04038 0.00000 0.00003 0.00000 0.00003 1.04040 D45 1.02416 0.00000 0.00001 0.00000 0.00001 1.02417 D46 -3.12725 0.00000 0.00001 0.00000 0.00001 -3.12723 D47 -1.06415 0.00000 0.00002 0.00000 0.00002 -1.06413 D48 -0.02911 0.00000 0.00004 0.00000 0.00004 -0.02908 D49 -3.13863 0.00000 0.00002 0.00000 0.00001 -3.13862 D50 2.04319 0.00000 0.00004 0.00000 0.00004 2.04322 D51 -1.06633 0.00000 0.00002 0.00000 0.00001 -1.06632 D52 -2.13126 0.00000 0.00004 0.00000 0.00004 -2.13121 D53 1.04241 0.00000 0.00002 0.00000 0.00002 1.04243 D54 1.00675 0.00000 0.00003 0.00000 0.00003 1.00678 D55 3.10330 0.00000 0.00003 0.00000 0.00003 3.10333 D56 -1.08924 0.00000 0.00003 0.00000 0.00002 -1.08921 D57 -1.13182 0.00000 0.00002 0.00000 0.00002 -1.13180 D58 0.96473 0.00000 0.00002 0.00000 0.00002 0.96475 D59 3.05538 0.00000 0.00001 0.00000 0.00001 3.05539 D60 3.08471 0.00000 0.00002 0.00000 0.00002 3.08473 D61 -1.10193 0.00000 0.00002 0.00000 0.00002 -1.10190 D62 0.98872 0.00000 0.00002 0.00000 0.00002 0.98874 D63 2.36962 0.00000 -0.00001 0.00000 -0.00001 2.36961 D64 -0.78749 0.00000 0.00003 0.00000 0.00003 -0.78746 D65 -1.76471 0.00000 0.00000 0.00000 0.00000 -1.76472 D66 1.36136 0.00000 0.00003 0.00000 0.00003 1.36139 D67 0.30960 0.00000 -0.00001 0.00000 -0.00001 0.30959 D68 -2.84751 0.00000 0.00003 0.00000 0.00003 -2.84749 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13773 0.00000 -0.00004 0.00000 -0.00004 3.13768 D71 3.10434 0.00000 0.00002 0.00000 0.00002 3.10436 D72 -0.02647 0.00000 -0.00002 0.00000 -0.00002 -0.02649 D73 2.83201 0.00000 0.00005 0.00000 0.00005 2.83205 D74 -0.30745 0.00000 0.00007 0.00000 0.00007 -0.30738 D75 -0.32087 0.00000 0.00008 0.00000 0.00009 -0.32078 D76 2.82287 0.00000 0.00010 0.00000 0.00011 2.82297 D77 3.13243 0.00000 0.00003 0.00000 0.00003 3.13245 D78 -0.02779 0.00000 0.00002 0.00000 0.00002 -0.02777 D79 -0.01130 0.00000 0.00001 0.00000 0.00001 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13607 0.00000 -0.00002 0.00000 -0.00002 -3.13609 D82 -0.00091 0.00000 -0.00001 0.00000 -0.00001 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00001 0.00000 0.00001 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 -0.00002 0.00000 -0.00002 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01598 0.00000 -0.00001 0.00000 -0.00001 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00049 0.00000 -0.00001 0.00000 -0.00001 0.00048 D91 0.00615 0.00000 0.00001 0.00000 0.00001 0.00616 D92 -3.13145 0.00000 0.00001 0.00000 0.00001 -3.13144 D93 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00411 0.00000 0.00001 0.00000 0.00001 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13515 0.00000 -0.00002 0.00000 -0.00002 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00332 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10954 0.00000 -0.00001 0.00000 -0.00001 -3.10955 D102 0.02706 0.00000 -0.00002 0.00000 -0.00002 0.02705 D103 0.00170 0.00000 0.00001 0.00000 0.00001 0.00171 D104 3.13830 0.00000 0.00001 0.00000 0.00001 3.13831 D105 -0.02232 0.00000 0.00002 0.00000 0.00002 -0.02230 D106 3.10855 0.00000 0.00002 0.00000 0.00002 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 -0.00001 0.00000 -0.00001 -0.00037 D111 0.00268 0.00000 0.00001 0.00000 0.00001 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14045 0.00000 -0.00001 0.00000 -0.00001 -3.14047 D114 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D115 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00065 0.00000 0.00002 0.00000 0.00002 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14033 0.00000 0.00001 0.00000 0.00001 -3.14032 D120 0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00018 D121 3.13181 0.00000 -0.00001 0.00000 -0.00001 3.13180 D122 0.00075 0.00000 -0.00001 0.00000 -0.00001 0.00074 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000549 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-8.457873D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927237 6.676613 2 9 0 -2.008229 10.811959 2.835786 3 9 0 2.410640 9.471199 -0.001269 4 8 0 1.072967 8.393586 4.469784 5 7 0 1.117565 11.168655 5.085055 6 7 0 2.150440 10.905438 5.917334 7 7 0 2.702111 12.547870 4.464188 8 7 0 -0.511188 7.358227 6.486006 9 7 0 3.789618 4.282773 11.979348 10 6 0 3.071525 11.757044 5.506402 11 6 0 1.466710 12.143133 4.227417 12 6 0 -0.104997 10.395916 5.144844 13 6 0 -0.064658 9.168955 4.192746 14 6 0 -1.365131 8.319003 4.371656 15 6 0 -1.373260 7.103725 3.433127 16 6 0 -1.499130 7.858970 5.799890 17 6 0 -2.209192 7.235595 8.040150 18 6 0 -0.890800 7.007283 7.765122 19 6 0 2.997904 4.745126 11.268979 20 6 0 0.109871 6.429486 8.681376 21 6 0 -0.108318 6.399039 10.064156 22 6 0 0.832871 5.844366 10.916441 23 6 0 2.017669 5.317003 10.389949 24 6 0 2.251542 5.349794 9.010913 25 6 0 1.300915 5.903291 8.167525 26 6 0 0.061702 9.652648 2.750727 27 6 0 1.187189 9.326288 1.996230 28 6 0 1.312088 9.800863 0.700738 29 6 0 0.351358 10.601331 0.105444 30 6 0 -0.777142 10.933118 0.846796 31 6 0 -0.900400 10.457874 2.141103 32 1 0 4.041863 11.814036 5.979019 33 1 0 0.798923 12.522169 3.467264 34 1 0 0.906307 7.948053 5.319923 35 1 0 -2.219953 8.956336 4.135340 36 1 0 -2.757675 7.021904 8.945363 37 1 0 -1.011568 6.826190 10.485615 38 1 0 0.658274 5.826250 11.985999 39 1 0 3.170424 4.941460 8.606024 40 1 0 1.475871 5.925060 7.098395 41 1 0 1.960862 8.706614 2.429086 42 1 0 0.483665 10.955172 -0.909706 43 1 0 -1.560773 11.556264 0.432853 44 1 0 -0.945937 11.045321 4.899807 45 1 0 -0.211080 10.061058 6.177039 46 1 0 -0.493689 6.482379 3.614209 47 1 0 -2.269523 6.501853 3.599616 48 1 0 -1.364713 7.426092 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903377 0.000000 3 F 8.727882 5.419680 0.000000 4 O 4.649587 4.244084 4.789670 0.000000 5 N 5.471341 3.867432 5.515805 2.842808 0.000000 6 N 5.991652 5.176795 6.095458 3.092854 1.352332 7 N 7.660154 5.277535 5.430577 4.462311 2.190548 8 N 2.553210 5.243425 7.422026 2.765261 4.374341 9 N 9.348976 12.643181 13.128463 8.981789 10.103787 10 C 7.267309 5.816294 5.999692 4.047426 2.083674 11 C 6.607590 3.972890 5.090385 3.777946 1.344267 12 C 4.096405 3.021114 5.802242 2.419222 1.447535 13 C 4.035582 2.884141 4.879367 1.404329 2.488507 14 C 2.848835 2.997883 5.891221 2.441212 3.846197 15 C 3.717731 3.809331 5.631867 2.953376 5.045467 16 C 1.733372 4.214883 7.179070 2.944603 4.279263 17 C 1.718069 6.317924 9.539664 4.986083 5.938758 18 C 2.539663 6.326339 8.791316 4.078906 5.341657 19 C 8.191770 11.531981 12.235160 7.952716 9.112536 20 C 3.986148 7.606795 9.483347 4.745814 6.033961 21 C 4.704414 8.679450 10.821095 6.055630 7.003104 22 C 6.078720 9.901808 11.612048 6.936538 7.901529 23 C 6.760750 10.171911 11.197731 6.738411 7.949460 24 C 6.292542 9.279714 9.911141 5.592456 7.110373 25 C 4.975522 7.966988 8.982798 4.463947 6.104039 26 C 5.264986 2.373995 3.622695 2.358612 2.976946 27 C 6.429329 3.622536 2.346878 2.646025 3.597222 28 C 7.599623 4.074954 1.344734 4.030299 4.596839 29 C 7.843146 3.614801 2.351431 4.943917 5.070055 30 C 6.923262 2.342293 3.608099 4.795640 4.648465 31 C 5.599414 1.354713 4.065252 3.684864 3.639265 32 H 8.067304 6.891130 6.626735 4.774056 3.125253 33 H 6.766910 3.347190 4.892521 4.257387 2.133256 34 H 4.128519 4.781988 5.735685 0.974172 3.236057 35 H 2.848600 2.275303 6.230491 3.357360 4.115257 36 H 2.454012 7.228632 10.618510 6.048648 6.864037 37 H 4.432424 8.683293 11.343824 6.556848 7.249569 38 H 6.777508 10.756111 12.651128 7.953406 8.739294 39 H 7.115037 9.725063 9.756091 5.781434 7.442406 40 H 4.914907 7.361425 7.990878 3.628436 5.628251 41 H 6.571791 4.511271 2.587184 2.247396 3.718463 42 H 8.877329 4.500973 2.596279 5.987313 6.031963 43 H 7.362424 2.555052 4.506449 5.765061 5.382073 44 H 4.131518 2.333046 6.145326 3.360446 2.075468 45 H 3.541350 3.867502 6.737421 2.709974 2.045604 46 H 4.208546 4.652423 5.517234 2.615174 5.169208 47 H 3.467401 4.385057 6.609639 3.938031 5.954657 48 H 4.613141 3.475248 4.914440 3.347499 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471058 6.430042 0.000000 9 N 9.126588 11.223731 7.624445 0.000000 10 C 1.320036 1.359443 5.757174 9.913597 0.000000 11 C 2.203451 1.321397 5.648773 11.281560 2.088133 12 C 2.437899 3.601952 3.345334 9.962379 3.474721 13 C 3.300945 4.375587 2.955870 9.968019 4.273119 14 C 4.630119 5.868078 2.474426 10.036911 5.726403 15 C 5.748110 6.878260 3.182453 10.375499 6.760767 16 C 4.755431 6.435861 1.302892 8.885142 6.014317 17 C 6.081158 8.070233 2.305129 7.760294 7.399280 18 C 5.278169 7.382634 1.379640 6.862140 6.584988 19 C 8.204130 10.357388 6.482195 1.159830 9.076327 20 C 5.642516 7.870134 2.463315 5.387535 6.872752 21 C 6.527308 8.778740 3.726326 4.831196 7.719633 22 C 7.234743 9.490131 4.871039 3.508661 8.321049 23 C 7.159086 9.373822 5.079614 2.595309 8.150691 24 C 6.359688 8.525727 4.247545 3.509390 7.348933 25 C 5.550363 7.734888 2.868460 4.832155 6.669562 26 C 3.994960 4.276683 4.420959 11.309304 4.591433 27 C 4.335507 4.331789 5.188048 11.483568 4.666970 28 C 5.397758 4.862280 6.539123 12.798223 5.478747 29 C 6.091571 5.321062 7.209250 13.882918 6.156730 30 C 5.855071 5.272395 6.682160 13.748312 6.099428 31 C 4.875229 4.768951 5.351400 12.526740 5.365564 32 H 2.099246 2.151316 6.390739 9.632627 1.080819 33 H 3.231603 2.148637 6.123356 12.218326 3.147733 34 H 3.263570 5.011537 1.927936 8.129927 4.385357 35 H 5.106352 6.101965 3.316544 10.930947 6.141947 36 H 6.952725 8.968082 3.347873 7.718481 8.259998 37 H 6.892587 9.098716 4.065749 5.634856 8.110335 38 H 8.053161 10.292477 5.827908 3.491086 9.109515 39 H 6.621061 8.673615 4.887689 3.492361 7.487965 40 H 5.162762 7.232173 2.525350 5.645727 6.252407 41 H 4.127788 4.409799 4.938398 10.682800 4.473093 42 H 7.027737 6.028012 8.283979 14.885495 6.964659 43 H 6.654036 5.950388 7.440820 14.657827 6.873092 44 H 3.262281 3.969342 4.037288 10.875543 4.124865 45 H 2.521349 4.195805 2.736936 9.113778 3.755212 46 H 5.644400 6.908385 3.002437 9.651970 6.641780 47 H 6.655783 7.875212 3.486598 10.576267 7.731731 48 H 6.075153 6.861183 4.184992 11.331903 6.939178 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345448 1.553561 0.000000 14 C 4.760683 2.549377 1.563860 0.000000 15 C 5.838832 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967960 2.521247 1.506466 2.487530 17 C 7.220326 4.774731 4.810345 3.917149 4.684104 18 C 6.667096 4.355017 4.256432 3.668953 4.359845 19 C 10.327568 8.891819 8.889467 8.909643 9.277426 20 C 7.370517 5.318439 5.261459 4.931490 5.495306 21 C 8.339235 6.338348 6.492133 6.137622 6.787282 22 C 9.209737 7.409962 7.554239 7.334116 7.902720 23 C 9.212839 7.603433 7.588079 7.528293 7.942804 24 C 8.345493 6.779610 6.570046 6.589327 6.879474 25 C 7.381570 5.594360 5.322426 5.229923 5.568373 26 C 3.218256 2.512376 1.526219 2.538084 3.003631 27 C 3.604295 3.567579 2.533092 3.629271 3.682440 28 C 4.236461 4.702371 3.806423 4.779022 4.685254 29 C 4.540024 5.064189 4.350955 5.133802 5.126504 30 C 4.234100 4.383330 3.849062 4.427636 4.659262 31 C 3.577152 3.107888 2.563009 3.125078 3.625361 32 H 3.131745 4.461318 5.201032 6.635846 7.615258 33 H 1.080481 2.855223 3.537815 4.813279 5.837729 34 H 4.371077 2.654321 1.924553 2.489226 3.077225 35 H 4.873975 2.750368 2.166518 1.092136 2.154568 36 H 8.144411 5.732765 5.869373 4.953831 5.684016 37 H 8.577692 6.487577 6.781253 6.303491 7.067208 38 H 10.037538 8.262314 8.510646 8.263547 8.883168 39 H 8.598775 7.242875 6.914802 7.064625 7.216600 40 H 6.848871 5.128748 4.619403 4.608401 4.789675 41 H 3.909967 3.807474 2.725250 3.871182 3.833240 42 H 5.363550 6.108754 5.433806 6.185484 6.094425 43 H 4.889660 5.066414 4.698340 5.102186 5.372329 44 H 2.734624 1.090390 2.190282 2.808465 4.227285 45 H 3.309236 1.090326 2.180529 2.761521 4.198278 46 H 6.021904 4.220154 2.781450 2.169406 1.092019 47 H 6.795411 4.715573 3.510935 2.171637 1.092362 48 H 5.800451 4.242457 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716961 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435478 2.792227 24 C 5.538427 4.939309 3.764781 2.453883 2.420967 25 C 4.155795 3.756609 2.486834 3.720233 1.399825 26 C 3.866636 6.243164 5.748859 10.259906 6.750088 27 C 4.882332 7.241227 6.555604 10.499982 7.365002 28 C 6.138017 8.535044 7.909635 11.835970 8.746547 29 C 6.585710 8.991338 8.551655 12.881144 9.539875 30 C 5.874078 8.213816 7.955396 12.695043 9.080205 31 C 4.527638 6.847976 6.598202 11.452091 7.747498 32 H 6.810083 8.017859 7.115209 8.890614 7.194210 33 H 5.698036 7.609724 7.193102 11.233195 8.048760 34 H 2.454472 4.196852 3.177049 7.072821 3.773555 35 H 2.120030 4.267154 4.329062 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822900 2.753582 2.729187 4.584796 2.161083 38 H 6.859612 5.077237 4.648685 2.675222 3.403700 39 H 6.179886 5.875673 4.633388 2.675751 3.403951 40 H 3.778459 4.022945 2.686422 4.593756 2.150867 41 H 4.904322 7.144038 6.284344 9.742307 6.906707 42 H 7.650923 10.059158 9.629519 13.899872 10.611805 43 H 6.517582 8.772661 8.654725 13.586565 9.854594 44 H 3.356933 5.096231 4.951648 9.788395 6.059779 45 H 2.578857 3.930251 3.508499 8.030228 4.423010 46 H 2.771844 4.806166 4.202773 8.590970 5.103259 47 H 2.697495 4.501151 4.416761 9.468422 5.611688 48 H 3.440342 5.716541 5.412661 10.250096 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006318 9.043041 8.998963 7.905687 6.703360 27 C 8.679779 9.582248 9.339089 8.133335 7.057955 28 C 10.062979 10.965587 10.699703 9.473837 8.422832 29 C 10.818803 11.821092 11.682113 10.511742 9.379253 30 C 10.293926 11.396722 11.420310 10.344043 9.121982 31 C 8.937354 10.064554 10.148258 9.122582 7.868150 32 H 7.952014 8.385268 8.109568 7.360981 6.873082 33 H 9.046258 10.004221 10.065949 9.180692 8.133510 34 H 5.092804 5.979290 5.819168 4.709991 3.527833 35 H 6.793352 8.061478 8.385840 7.534761 6.162477 36 H 2.942576 4.261897 5.272326 5.281335 4.281178 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142503 1.083569 41 H 8.240188 9.027736 8.652631 7.394131 6.420578 42 H 11.896825 12.887980 12.721019 11.531016 10.420438 43 H 11.021279 12.176244 12.283215 11.253316 9.998525 44 H 6.997144 8.149476 8.469843 7.717777 6.493596 45 H 5.341406 6.429016 6.724729 6.024230 4.851308 46 H 6.461986 7.449121 7.319540 6.159826 4.928349 47 H 6.817012 7.974526 8.117420 7.144887 5.828559 48 H 7.844305 8.946468 8.938419 7.825018 6.542906 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561937 5.495513 6.274136 7.041971 7.094965 33 H 3.048125 3.539540 3.914397 3.897661 3.446144 34 H 3.196837 3.609067 4.993439 5.876958 5.635022 35 H 2.758252 4.039960 4.998503 5.055464 4.099255 36 H 7.296795 8.316405 9.605177 10.031079 9.209066 37 H 8.304774 9.118919 10.487701 11.129116 10.479916 38 H 10.014363 10.598373 11.982576 12.807934 12.337842 39 H 8.132893 8.176143 9.463654 10.594392 10.568295 40 H 5.898899 6.138712 7.481891 8.487250 8.321010 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751985 3.992000 4.927427 4.986584 4.058076 45 H 3.461333 4.469251 5.690133 6.121479 5.430691 46 H 3.332367 3.678455 4.770900 5.476432 5.248619 47 H 4.010329 4.743115 5.667001 5.990324 5.425986 48 H 2.668833 3.205876 3.956873 4.271315 3.876148 31 32 33 34 35 31 C 0.000000 32 H 6.402713 0.000000 33 H 2.984579 4.162574 0.000000 34 H 4.434894 5.021149 4.936234 0.000000 35 H 2.823618 7.125724 4.719650 3.491901 0.000000 36 H 7.845592 8.831616 8.538845 5.237016 5.212245 37 H 9.101229 8.409827 9.218422 5.623273 6.806153 38 H 10.991059 9.131597 10.836234 7.000010 8.928296 39 H 9.423250 7.408971 9.460339 4.996428 8.072324 40 H 7.125154 6.520533 7.560768 2.753156 5.623829 41 H 3.366997 5.156418 4.121452 3.169296 4.522486 42 H 3.386794 7.800830 4.659692 6.930344 6.062787 43 H 2.135572 7.887707 3.963430 6.556609 4.571931 44 H 2.820925 5.160792 2.697740 3.633231 2.563471 45 H 4.113564 4.604309 3.797375 2.539289 3.069938 46 H 4.259110 7.388513 6.178309 2.649085 3.061377 47 H 4.433042 8.585711 6.758482 3.890611 2.512757 48 H 3.077175 7.833867 5.640284 3.743945 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726919 2.457520 0.000000 39 H 6.291721 4.957230 4.303252 0.000000 40 H 4.747343 4.297982 4.956500 2.472230 0.000000 41 H 8.219775 8.790847 10.066172 7.334438 5.456620 42 H 11.095011 12.212189 13.879321 11.572922 9.508743 43 H 9.718838 11.123545 13.085580 11.529986 9.239108 44 H 5.986384 7.000473 8.945742 8.242426 6.075855 45 H 4.835827 5.446924 7.241090 6.598849 4.560830 46 H 5.817037 6.899465 8.476106 6.381094 4.040956 47 H 5.393121 7.007470 8.908415 7.555923 5.157725 48 H 6.714354 8.125949 9.937002 8.086133 5.700469 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474762 5.983506 4.537925 0.000000 45 H 4.538612 7.176634 6.087116 1.772036 0.000000 46 H 3.518034 6.436374 6.083092 4.762114 4.410772 47 H 4.911952 6.909854 6.006479 4.907696 4.852653 48 H 3.563812 5.172612 4.574427 4.424436 4.755951 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729771 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 3126.4900199792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475643385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000010 -0.000035 0.000047 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3165 1765. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3664 3662. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000138 0.000001912 0.000001171 2 9 0.000000397 0.000001823 0.000001273 3 9 -0.000001502 -0.000000461 -0.000000682 4 8 -0.000000443 -0.000000275 -0.000000408 5 7 0.000001418 -0.000000519 0.000000177 6 7 0.000001620 -0.000001158 -0.000000369 7 7 0.000002151 -0.000001357 -0.000000277 8 7 -0.000000368 0.000000324 0.000000187 9 7 -0.000000183 -0.000003107 -0.000001957 10 6 0.000002017 -0.000001647 -0.000000598 11 6 0.000001752 -0.000000478 0.000000118 12 6 0.000001046 0.000000355 0.000000454 13 6 -0.000000024 0.000000436 0.000000281 14 6 -0.000000559 0.000001148 0.000000575 15 6 -0.000001666 0.000001355 0.000000378 16 6 -0.000000276 0.000001099 0.000000630 17 6 0.000000234 0.000001168 0.000000809 18 6 -0.000000030 0.000000407 0.000000194 19 6 0.000000099 -0.000002594 -0.000001487 20 6 -0.000000047 -0.000000329 -0.000000223 21 6 0.000000470 -0.000000425 -0.000000144 22 6 0.000000356 -0.000001088 -0.000000584 23 6 -0.000000131 -0.000001707 -0.000001209 24 6 -0.000000578 -0.000001724 -0.000001246 25 6 -0.000000618 -0.000001015 -0.000000757 26 6 -0.000000293 0.000000508 0.000000213 27 6 -0.000000905 -0.000000007 -0.000000148 28 6 -0.000001074 0.000000118 -0.000000159 29 6 -0.000000704 0.000000787 0.000000293 30 6 -0.000000307 0.000001403 0.000000861 31 6 -0.000000082 0.000001277 0.000000743 32 1 0.000002207 -0.000002363 -0.000000927 33 1 0.000001692 0.000000010 0.000000426 34 1 -0.000000447 -0.000000330 -0.000000268 35 1 -0.000000247 0.000001790 0.000001043 36 1 0.000000401 0.000001386 0.000000974 37 1 0.000000884 0.000000089 0.000000256 38 1 0.000000847 -0.000001178 -0.000000526 39 1 -0.000001013 -0.000002242 -0.000001625 40 1 -0.000000980 -0.000000962 -0.000000845 41 1 -0.000001057 -0.000000549 -0.000000596 42 1 -0.000000940 0.000000868 0.000000298 43 1 -0.000000053 0.000001933 0.000001178 44 1 0.000001324 0.000000878 0.000000869 45 1 0.000001236 0.000000248 0.000000429 46 1 -0.000001953 0.000000803 0.000000021 47 1 -0.000001956 0.000001880 0.000000700 48 1 -0.000001858 0.000001508 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000186 RMS 0.000000040 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 DE= -7.92D-10 DEPred=-8.46D-10 R= 9.37D-01 Trust test= 9.37D-01 RLast= 3.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00071 0.00156 0.00272 0.00391 0.00450 Eigenvalues --- 0.00662 0.00749 0.00865 0.01059 0.01440 Eigenvalues --- 0.01525 0.01660 0.01711 0.01764 0.01855 Eigenvalues --- 0.01909 0.01977 0.01994 0.02097 0.02150 Eigenvalues --- 0.02181 0.02209 0.02227 0.02256 0.02280 Eigenvalues --- 0.02325 0.02434 0.02623 0.02744 0.02813 Eigenvalues --- 0.03039 0.03290 0.03433 0.04006 0.04204 Eigenvalues --- 0.04555 0.04969 0.05092 0.05152 0.05296 Eigenvalues --- 0.05537 0.05631 0.05939 0.06184 0.06806 Eigenvalues --- 0.07397 0.08247 0.08573 0.09052 0.10929 Eigenvalues --- 0.11052 0.12212 0.12865 0.12967 0.13595 Eigenvalues --- 0.14550 0.14844 0.15126 0.15268 0.15437 Eigenvalues --- 0.15601 0.15821 0.15882 0.16049 0.16177 Eigenvalues --- 0.16758 0.18016 0.18463 0.19531 0.20019 Eigenvalues --- 0.20226 0.21088 0.21484 0.21672 0.22008 Eigenvalues --- 0.22137 0.22630 0.22987 0.23074 0.23710 Eigenvalues --- 0.24522 0.25056 0.26307 0.26863 0.27097 Eigenvalues --- 0.27334 0.28624 0.29627 0.30494 0.30710 Eigenvalues --- 0.31960 0.32257 0.32611 0.33605 0.33669 Eigenvalues --- 0.34345 0.34616 0.34698 0.34915 0.35149 Eigenvalues --- 0.35385 0.35459 0.35507 0.35566 0.35642 Eigenvalues --- 0.35917 0.35977 0.36169 0.36575 0.36800 Eigenvalues --- 0.37183 0.38173 0.39158 0.39562 0.40153 Eigenvalues --- 0.40797 0.41296 0.42288 0.43681 0.44265 Eigenvalues --- 0.44424 0.45365 0.46327 0.47052 0.47197 Eigenvalues --- 0.47980 0.48427 0.48757 0.49854 0.50284 Eigenvalues --- 0.50505 0.51583 0.52741 0.53775 0.58179 Eigenvalues --- 0.61374 0.65852 1.26399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 192 191 190 189 188 RFO step: Lambda=-9.76861148D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.71452 0.01361 0.20600 0.07513 -0.00926 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 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0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.012581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927243 6.676614 2 9 0 -2.008230 10.811958 2.835785 3 9 0 2.410641 9.471199 -0.001269 4 8 0 1.072967 8.393588 4.469784 5 7 0 1.117562 11.168655 5.085057 6 7 0 2.150433 10.905440 5.917341 7 7 0 2.702111 12.547868 4.464193 8 7 0 -0.511188 7.358224 6.486004 9 7 0 3.789619 4.282772 11.979347 10 6 0 3.071520 11.757045 5.506411 11 6 0 1.466710 12.143131 4.227418 12 6 0 -0.105001 10.395917 5.144843 13 6 0 -0.064659 9.168955 4.192745 14 6 0 -1.365131 8.319002 4.371654 15 6 0 -1.373259 7.103723 3.433126 16 6 0 -1.499130 7.858970 5.799889 17 6 0 -2.209189 7.235601 8.040151 18 6 0 -0.890799 7.007284 7.765121 19 6 0 2.997905 4.745126 11.268978 20 6 0 0.109872 6.429486 8.681374 21 6 0 -0.108314 6.399045 10.064156 22 6 0 0.832875 5.844371 10.916440 23 6 0 2.017670 5.317002 10.389948 24 6 0 2.251540 5.349787 9.010911 25 6 0 1.300913 5.903284 8.167523 26 6 0 0.061701 9.652648 2.750726 27 6 0 1.187188 9.326288 1.996229 28 6 0 1.312088 9.800863 0.700738 29 6 0 0.351359 10.601332 0.105444 30 6 0 -0.777142 10.933119 0.846796 31 6 0 -0.900401 10.457873 2.141102 32 1 0 4.041855 11.814038 5.979033 33 1 0 0.798928 12.522164 3.467260 34 1 0 0.906306 7.948054 5.319922 35 1 0 -2.219954 8.956334 4.135338 36 1 0 -2.757672 7.021913 8.945366 37 1 0 -1.011562 6.826199 10.485615 38 1 0 0.658280 5.826259 11.985999 39 1 0 3.170419 4.941448 8.606021 40 1 0 1.475866 5.925048 7.098393 41 1 0 1.960862 8.706614 2.429086 42 1 0 0.483666 10.955172 -0.909707 43 1 0 -1.560772 11.556265 0.432853 44 1 0 -0.945940 11.045321 4.899804 45 1 0 -0.211086 10.061059 6.177038 46 1 0 -0.493686 6.482379 3.614208 47 1 0 -2.269520 6.501849 3.599616 48 1 0 -1.364713 7.426090 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903374 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649585 4.244084 4.789670 0.000000 5 N 5.471333 3.867433 5.515807 2.842807 0.000000 6 N 5.991641 5.176795 6.095466 3.092856 1.352332 7 N 7.660146 5.277539 5.430580 4.462307 2.190548 8 N 2.553209 5.243425 7.422025 2.765261 4.374341 9 N 9.348976 12.643182 13.128463 8.981789 10.103787 10 C 7.267299 5.816296 5.999700 4.047426 2.083674 11 C 6.607584 3.972893 5.090385 3.777943 1.344267 12 C 4.096399 3.021113 5.802243 2.419222 1.447535 13 C 4.035579 2.884141 4.879367 1.404329 2.488507 14 C 2.848835 2.997883 5.891220 2.441212 3.846197 15 C 3.717735 3.809332 5.631866 2.953376 5.045467 16 C 1.733372 4.214883 7.179069 2.944602 4.279261 17 C 1.718070 6.317922 9.539663 4.986081 5.938751 18 C 2.539664 6.326339 8.791315 4.078905 5.341654 19 C 8.191771 11.531981 12.235159 7.952716 9.112535 20 C 3.986148 7.606796 9.483347 4.745813 6.033959 21 C 4.704414 8.679449 10.821093 6.055627 7.003097 22 C 6.078720 9.901807 11.612046 6.936535 7.901523 23 C 6.760751 10.171911 11.197731 6.738410 7.949459 24 C 6.292543 9.279716 9.911142 5.592458 7.110376 25 C 4.975523 7.966991 8.982799 4.463949 6.104043 26 C 5.264983 2.373995 3.622695 2.358612 2.976948 27 C 6.429327 3.622536 2.346878 2.646025 3.597224 28 C 7.599622 4.074954 1.344734 4.030300 4.596842 29 C 7.843145 3.614801 2.351431 4.943918 5.070057 30 C 6.923261 2.342293 3.608099 4.795640 4.648467 31 C 5.599412 1.354713 4.065252 3.684863 3.639266 32 H 8.067293 6.891133 6.626747 4.774056 3.125253 33 H 6.766906 3.347193 4.892514 4.257381 2.133256 34 H 4.128516 4.781988 5.735685 0.974172 3.236057 35 H 2.848599 2.275303 6.230490 3.357360 4.115257 36 H 2.454012 7.228629 10.618509 6.048646 6.864028 37 H 4.432424 8.683290 11.343820 6.556843 7.249559 38 H 6.777508 10.756109 12.651125 7.953403 8.739286 39 H 7.115038 9.725067 9.756093 5.781438 7.442413 40 H 4.914908 7.361429 7.990882 3.628443 5.628260 41 H 6.571789 4.511271 2.587184 2.247396 3.718465 42 H 8.877328 4.500973 2.596279 5.987313 6.031965 43 H 7.362423 2.555053 4.506449 5.765061 5.382074 44 H 4.131514 2.333045 6.145325 3.360446 2.075468 45 H 3.541340 3.867500 6.737423 2.709976 2.045604 46 H 4.208551 4.652423 5.517231 2.615174 5.169207 47 H 3.467407 4.385059 6.609638 3.938031 5.954657 48 H 4.613143 3.475248 4.914440 3.347501 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471056 6.430040 0.000000 9 N 9.126586 11.223726 7.624446 0.000000 10 C 1.320036 1.359443 5.757172 9.913592 0.000000 11 C 2.203451 1.321397 5.648772 11.281558 2.088134 12 C 2.437899 3.601952 3.345336 9.962381 3.474721 13 C 3.300946 4.375586 2.955871 9.968020 4.273119 14 C 4.630119 5.868077 2.474426 10.036911 5.726403 15 C 5.748111 6.878259 3.182451 10.375498 6.760767 16 C 4.755427 6.435859 1.302892 8.885142 6.014313 17 C 6.081147 8.070225 2.305129 7.760294 7.399269 18 C 5.278163 7.382629 1.379640 6.862141 6.584981 19 C 8.204127 10.357383 6.482196 1.159830 9.076321 20 C 5.642512 7.870129 2.463316 5.387535 6.872746 21 C 6.527297 8.778730 3.726326 4.831196 7.719621 22 C 7.234734 9.490122 4.871039 3.508660 8.321037 23 C 7.159083 9.373817 5.079615 2.595309 8.150685 24 C 6.359691 8.525727 4.247545 3.509391 7.348934 25 C 5.550366 7.734889 2.868461 4.832155 6.669564 26 C 3.994964 4.276684 4.420959 11.309305 4.591437 27 C 4.335513 4.331791 5.188047 11.483568 4.666976 28 C 5.397764 4.862283 6.539123 12.798223 5.478754 29 C 6.091576 5.321065 7.209250 13.882918 6.156736 30 C 5.855074 5.272398 6.682161 13.748313 6.099432 31 C 4.875232 4.768954 5.351401 12.526741 5.365567 32 H 2.099246 2.151316 6.390736 9.632620 1.080819 33 H 3.231604 2.148638 6.123356 12.218324 3.147733 34 H 3.263571 5.011535 1.927935 8.129928 4.385356 35 H 5.106352 6.101966 3.316544 10.930948 6.141948 36 H 6.952712 8.968072 3.347873 7.718481 8.259985 37 H 6.892572 9.098702 4.065749 5.634856 8.110318 38 H 8.053149 10.292465 5.827908 3.491086 9.109500 39 H 6.621070 8.673620 4.887690 3.492362 7.487972 40 H 5.162773 7.232180 2.525351 5.645728 6.252415 41 H 4.127795 4.409800 4.938397 10.682800 4.473099 42 H 7.027743 6.028016 8.283979 14.885495 6.964665 43 H 6.654039 5.950391 7.440821 14.657828 6.873096 44 H 3.262281 3.969343 4.037292 10.875547 4.124865 45 H 2.521347 4.195804 2.736939 9.113782 3.755211 46 H 5.644401 6.908383 3.002436 9.651970 6.641779 47 H 6.655783 7.875211 3.486595 10.576264 7.731731 48 H 6.075156 6.861185 4.184990 11.331903 6.939181 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345447 1.553561 0.000000 14 C 4.760682 2.549377 1.563860 0.000000 15 C 5.838832 3.921351 2.560203 1.535514 0.000000 16 C 5.442693 2.967959 2.521246 1.506466 2.487531 17 C 7.220320 4.774726 4.810343 3.917149 4.684106 18 C 6.667093 4.355017 4.256431 3.668953 4.359845 19 C 10.327565 8.891821 8.889468 8.909643 9.277425 20 C 7.370515 5.318440 5.261459 4.931490 5.495305 21 C 8.339229 6.338346 6.492131 6.137621 6.787282 22 C 9.209731 7.409960 7.554237 7.334115 7.902720 23 C 9.212837 7.603435 7.588080 7.528293 7.942803 24 C 8.345495 6.779615 6.570049 6.589328 6.879472 25 C 7.381572 5.594366 5.322429 5.229923 5.568371 26 C 3.218256 2.512376 1.526219 2.538084 3.003631 27 C 3.604294 3.567580 2.533093 3.629271 3.682439 28 C 4.236460 4.702372 3.806423 4.779021 4.685254 29 C 4.540025 5.064189 4.350955 5.133802 5.126504 30 C 4.234100 4.383329 3.849062 4.427637 4.659263 31 C 3.577153 3.107887 2.563009 3.125078 3.625362 32 H 3.131745 4.461318 5.201033 6.635846 7.615259 33 H 1.080481 2.855223 3.537812 4.813279 5.837727 34 H 4.371074 2.654322 1.924552 2.489225 3.077224 35 H 4.873976 2.750368 2.166518 1.092136 2.154568 36 H 8.144404 5.732760 5.869370 4.953831 5.684019 37 H 8.577682 6.487571 6.781249 6.303490 7.067209 38 H 10.037530 8.262310 8.510644 8.263546 8.883169 39 H 8.598781 7.242883 6.914807 7.064626 7.216597 40 H 6.848878 5.128758 4.619409 4.608403 4.789672 41 H 3.909965 3.807475 2.725250 3.871181 3.833239 42 H 5.363550 6.108753 5.433806 6.185485 6.094426 43 H 4.889661 5.066412 4.698339 5.102187 5.372331 44 H 2.734625 1.090390 2.190283 2.808466 4.227286 45 H 3.309236 1.090326 2.180529 2.761520 4.198277 46 H 6.021901 4.220154 2.781450 2.169406 1.092019 47 H 6.795411 4.715573 3.510936 2.171637 1.092362 48 H 5.800451 4.242458 2.824761 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613745 5.702314 0.000000 20 C 3.596564 2.537526 1.474691 4.227705 0.000000 21 C 4.716961 3.034814 2.503557 3.719629 1.400220 22 C 5.972935 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538428 4.939309 3.764782 2.453883 2.420967 25 C 4.155796 3.756609 2.486834 3.720233 1.399825 26 C 3.866636 6.243162 5.748858 10.259906 6.750088 27 C 4.882331 7.241225 6.555603 10.499981 7.365001 28 C 6.138016 8.535043 7.909634 11.835969 8.746546 29 C 6.585709 8.991337 8.551655 12.881143 9.539875 30 C 5.874078 8.213815 7.955396 12.695043 9.080205 31 C 4.527638 6.847974 6.598201 11.452091 7.747498 32 H 6.810079 8.017846 7.115201 8.890606 7.194202 33 H 5.698035 7.609721 7.193100 11.233193 8.048759 34 H 2.454470 4.196849 3.177048 7.072821 3.773555 35 H 2.120030 4.267154 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822900 2.753582 2.729187 4.584796 2.161083 38 H 6.859612 5.077237 4.648685 2.675222 3.403700 39 H 6.179887 5.875673 4.633388 2.675751 3.403951 40 H 3.778461 4.022946 2.686422 4.593757 2.150866 41 H 4.904321 7.144037 6.284343 9.742306 6.906706 42 H 7.650923 10.059157 9.629518 13.899872 10.611805 43 H 6.517582 8.772660 8.654725 13.586566 9.854595 44 H 3.356934 5.096229 4.951649 9.788399 6.059782 45 H 2.578855 3.930244 3.508499 8.030231 4.423012 46 H 2.771845 4.806170 4.202774 8.590970 5.103259 47 H 2.697496 4.501154 4.416761 9.468419 5.611686 48 H 3.440342 5.716543 5.412661 10.250096 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006316 9.043040 8.998963 7.905689 6.703362 27 C 8.679776 9.582246 9.339089 8.133336 7.057957 28 C 10.062977 10.965585 10.699703 9.473839 8.422834 29 C 10.818801 11.821090 11.682112 10.511744 9.379255 30 C 10.293925 11.396721 11.420310 10.344045 9.121984 31 C 8.937353 10.064552 10.148258 9.122585 7.868152 32 H 7.951999 8.385253 8.109560 7.360982 6.873083 33 H 9.046254 10.004217 10.065947 9.180693 8.133513 34 H 5.092802 5.979288 5.819168 4.709994 3.527836 35 H 6.793352 8.061478 8.385841 7.534762 6.162478 36 H 2.942576 4.261897 5.272326 5.281335 4.281178 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142503 1.083569 41 H 8.240185 9.027733 8.652630 7.394133 6.420580 42 H 11.896823 12.887978 12.721019 11.531018 10.420440 43 H 11.021277 12.176243 12.283216 11.253318 9.998528 44 H 6.997144 8.149477 8.469846 7.717784 6.493603 45 H 5.341404 6.429016 6.724733 6.024238 4.851315 46 H 6.461987 7.449122 7.319540 6.159824 4.928348 47 H 6.817012 7.974525 8.117417 7.144882 5.828555 48 H 7.844305 8.946468 8.938418 7.825017 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561942 5.495521 6.274146 7.041979 7.094971 33 H 3.048121 3.539533 3.914390 3.897656 3.446141 34 H 3.196837 3.609066 4.993439 5.876958 5.635022 35 H 2.758252 4.039959 4.998503 5.055464 4.099255 36 H 7.296793 8.316403 9.605176 10.031078 9.209064 37 H 8.304771 9.118916 10.487698 11.129112 10.479913 38 H 10.014360 10.598370 11.982573 12.807931 12.337840 39 H 8.132897 8.176147 9.463658 10.594395 10.568298 40 H 5.898904 6.138716 7.481895 8.487254 8.321014 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751984 3.991999 4.927426 4.986583 4.058074 45 H 3.461333 4.469253 5.690134 6.121478 5.430690 46 H 3.332366 3.678453 4.770898 5.476431 5.248619 47 H 4.010329 4.743115 5.667001 5.990326 5.425989 48 H 2.668834 3.205876 3.956874 4.271317 3.876150 31 32 33 34 35 31 C 0.000000 32 H 6.402718 0.000000 33 H 2.984578 4.162575 0.000000 34 H 4.434894 5.021149 4.936230 0.000000 35 H 2.823618 7.125724 4.719652 3.491900 0.000000 36 H 7.845590 8.831600 8.538841 5.237013 5.212244 37 H 9.101226 8.409807 9.218416 5.623269 6.806152 38 H 10.991057 9.131578 10.836228 7.000007 8.928296 39 H 9.423253 7.408979 9.460343 4.996432 8.072325 40 H 7.125158 6.520542 7.560774 2.753163 5.623830 41 H 3.366997 5.156427 4.121445 3.169296 4.522486 42 H 3.386794 7.800840 4.659687 6.930344 6.062787 43 H 2.135572 7.887712 3.963429 6.556608 4.571932 44 H 2.820924 5.160791 2.697742 3.633233 2.563472 45 H 4.113563 4.604308 3.797376 2.539291 3.069936 46 H 4.259110 7.388513 6.178304 2.649083 3.061377 47 H 4.433044 8.585711 6.758482 3.890608 2.512757 48 H 3.077177 7.833871 5.640283 3.743945 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726919 2.457520 0.000000 39 H 6.291721 4.957230 4.303253 0.000000 40 H 4.747343 4.297982 4.956500 2.472230 0.000000 41 H 8.219774 8.790843 10.066168 7.334441 5.456625 42 H 11.095010 12.212186 13.879318 11.572925 9.508747 43 H 9.718837 11.123542 13.085578 11.529989 9.239112 44 H 5.986381 7.000470 8.945741 8.242434 6.075865 45 H 4.835819 5.446918 7.241087 6.598860 4.560842 46 H 5.817041 6.899467 8.476108 6.381092 4.040953 47 H 5.393125 7.007471 8.908415 7.555917 5.157718 48 H 6.714356 8.125950 9.937003 8.086132 5.700468 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474762 5.983504 4.537922 0.000000 45 H 4.538614 7.176634 6.087114 1.772035 0.000000 46 H 3.518031 6.436373 6.083093 4.762115 4.410772 47 H 4.911951 6.909856 6.006482 4.907697 4.852652 48 H 3.563812 5.172614 4.574429 4.424437 4.755952 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729771 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 3126.4901083795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4476527392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3636 726. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 0.000001808 0.000001209 2 9 0.000000436 0.000001861 0.000001231 3 9 -0.000001476 -0.000000458 -0.000000693 4 8 -0.000000501 -0.000000266 -0.000000290 5 7 0.000001345 -0.000000552 0.000000126 6 7 0.000001653 -0.000001243 -0.000000470 7 7 0.000002105 -0.000001285 -0.000000222 8 7 -0.000000280 0.000000405 0.000000230 9 7 -0.000000233 -0.000003027 -0.000002089 10 6 0.000001977 -0.000001557 -0.000000679 11 6 0.000001898 -0.000000518 0.000000265 12 6 0.000001080 0.000000306 0.000000457 13 6 -0.000000037 0.000000470 0.000000183 14 6 -0.000000544 0.000001217 0.000000617 15 6 -0.000001670 0.000001410 0.000000369 16 6 -0.000000286 0.000001011 0.000000682 17 6 0.000000296 0.000001082 0.000000779 18 6 -0.000000063 0.000000473 0.000000241 19 6 0.000000228 -0.000002782 -0.000001208 20 6 -0.000000148 -0.000000318 -0.000000242 21 6 0.000000457 -0.000000418 -0.000000231 22 6 0.000000251 -0.000001135 -0.000000643 23 6 -0.000000135 -0.000001635 -0.000001310 24 6 -0.000000608 -0.000001647 -0.000001312 25 6 -0.000000643 -0.000000990 -0.000000731 26 6 -0.000000377 0.000000604 0.000000137 27 6 -0.000000874 -0.000000041 -0.000000195 28 6 -0.000001083 0.000000058 -0.000000035 29 6 -0.000000747 0.000000849 0.000000262 30 6 -0.000000320 0.000001333 0.000000879 31 6 -0.000000040 0.000001259 0.000000782 32 1 0.000002252 -0.000002404 -0.000000989 33 1 0.000001666 0.000000063 0.000000487 34 1 -0.000000353 -0.000000350 -0.000000291 35 1 -0.000000267 0.000001791 0.000001036 36 1 0.000000391 0.000001386 0.000000951 37 1 0.000000881 0.000000036 0.000000247 38 1 0.000000862 -0.000001217 -0.000000487 39 1 -0.000000970 -0.000002193 -0.000001601 40 1 -0.000000940 -0.000000891 -0.000000865 41 1 -0.000001056 -0.000000536 -0.000000603 42 1 -0.000000946 0.000000875 0.000000303 43 1 -0.000000050 0.000001930 0.000001173 44 1 0.000001300 0.000000860 0.000000842 45 1 0.000001252 0.000000215 0.000000446 46 1 -0.000001920 0.000000773 0.000000045 47 1 -0.000001981 0.000001869 0.000000706 48 1 -0.000001850 0.000001517 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003027 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000370 RMS 0.000000092 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 DE= 4.50D-11 DEPred=-2.01D-12 R=-2.24D+01 Trust test=-2.24D+01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00068 0.00108 0.00260 0.00371 0.00401 Eigenvalues --- 0.00591 0.00695 0.00839 0.01179 0.01267 Eigenvalues --- 0.01365 0.01595 0.01695 0.01803 0.01826 Eigenvalues --- 0.01882 0.01945 0.02018 0.02062 0.02126 Eigenvalues --- 0.02174 0.02190 0.02225 0.02278 0.02302 Eigenvalues --- 0.02326 0.02396 0.02520 0.02632 0.02773 Eigenvalues --- 0.02928 0.03415 0.03473 0.04121 0.04388 Eigenvalues --- 0.04546 0.04985 0.05001 0.05231 0.05498 Eigenvalues --- 0.05762 0.05774 0.05912 0.06640 0.07339 Eigenvalues --- 0.07481 0.08057 0.08653 0.08931 0.10221 Eigenvalues --- 0.11086 0.12139 0.12909 0.13342 0.13555 Eigenvalues --- 0.14097 0.14571 0.14980 0.15169 0.15338 Eigenvalues --- 0.15421 0.15631 0.15806 0.15891 0.15979 Eigenvalues --- 0.16284 0.17152 0.18347 0.19115 0.19565 Eigenvalues --- 0.20047 0.20365 0.20878 0.21125 0.21892 Eigenvalues --- 0.22324 0.22587 0.22866 0.23400 0.23939 Eigenvalues --- 0.24625 0.25086 0.25343 0.26333 0.26590 Eigenvalues --- 0.27431 0.28503 0.29138 0.30013 0.30971 Eigenvalues --- 0.32206 0.32464 0.32683 0.33593 0.33984 Eigenvalues --- 0.34262 0.34417 0.34513 0.34641 0.34970 Eigenvalues --- 0.35260 0.35394 0.35568 0.35608 0.35641 Eigenvalues --- 0.35766 0.35861 0.36152 0.36498 0.36711 Eigenvalues --- 0.37050 0.37847 0.38622 0.39397 0.40588 Eigenvalues --- 0.40819 0.41610 0.43489 0.43814 0.43939 Eigenvalues --- 0.44700 0.45616 0.46154 0.46582 0.47477 Eigenvalues --- 0.47557 0.48696 0.49210 0.49596 0.50469 Eigenvalues --- 0.50786 0.52447 0.53866 0.56693 0.58455 Eigenvalues --- 0.60604 0.64883 1.25851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 193 192 191 190 189 RFO step: Lambda=-4.69846841D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14286 0.38518 0.00263 0.33631 0.13302 Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.535606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927237 6.676612 2 9 0 -2.008228 10.811960 2.835790 3 9 0 2.410639 9.471200 -0.001271 4 8 0 1.072968 8.393582 4.469781 5 7 0 1.117565 11.168652 5.085056 6 7 0 2.150444 10.905433 5.917328 7 7 0 2.702106 12.547873 4.464188 8 7 0 -0.511189 7.358224 6.486004 9 7 0 3.789617 4.282779 11.979353 10 6 0 3.071526 11.757043 5.506397 11 6 0 1.466705 12.143135 4.227420 12 6 0 -0.104996 10.395911 5.144846 13 6 0 -0.064658 9.168952 4.192746 14 6 0 -1.365131 8.319000 4.371654 15 6 0 -1.373260 7.103723 3.433125 16 6 0 -1.499131 7.858968 5.799889 17 6 0 -2.209192 7.235596 8.040149 18 6 0 -0.890801 7.007282 7.765121 19 6 0 2.997904 4.745131 11.268982 20 6 0 0.109871 6.429485 8.681375 21 6 0 -0.108318 6.399043 10.064155 22 6 0 0.832871 5.844370 10.916441 23 6 0 2.017669 5.317006 10.389950 24 6 0 2.251541 5.349793 9.010914 25 6 0 1.300914 5.903288 8.167524 26 6 0 0.061702 9.652647 2.750727 27 6 0 1.187188 9.326286 1.996229 28 6 0 1.312087 9.800865 0.700738 29 6 0 0.351359 10.601336 0.105447 30 6 0 -0.777140 10.933123 0.846800 31 6 0 -0.900399 10.457876 2.141105 32 1 0 4.041866 11.814034 5.979009 33 1 0 0.798915 12.522173 3.467272 34 1 0 0.906307 7.948049 5.319920 35 1 0 -2.219953 8.956334 4.135338 36 1 0 -2.757675 7.021906 8.945363 37 1 0 -1.011568 6.826195 10.485614 38 1 0 0.658274 5.826257 11.985999 39 1 0 3.170422 4.941457 8.606025 40 1 0 1.475869 5.925054 7.098395 41 1 0 1.960861 8.706611 2.429084 42 1 0 0.483666 10.955179 -0.909703 43 1 0 -1.560770 11.556272 0.432859 44 1 0 -0.945937 11.045315 4.899811 45 1 0 -0.211076 10.061052 6.177040 46 1 0 -0.493690 6.482376 3.614208 47 1 0 -2.269524 6.501852 3.599612 48 1 0 -1.364711 7.426091 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903374 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649587 4.244084 4.789669 0.000000 5 N 5.471339 3.867429 5.515805 2.842810 0.000000 6 N 5.991653 5.176791 6.095452 3.092854 1.352332 7 N 7.660152 5.277530 5.430579 4.462316 2.190548 8 N 2.553210 5.243423 7.422027 2.765261 4.374341 9 N 9.348976 12.643178 13.128466 8.981789 10.103784 10 C 7.267310 5.816289 5.999688 4.047429 2.083674 11 C 6.607586 3.972885 5.090391 3.777952 1.344267 12 C 4.096403 3.021113 5.802243 2.419222 1.447535 13 C 4.035581 2.884141 4.879367 1.404329 2.488507 14 C 2.848835 2.997883 5.891220 2.441212 3.846198 15 C 3.717733 3.809333 5.631866 2.953375 5.045467 16 C 1.733372 4.214882 7.179070 2.944603 4.279263 17 C 1.718069 6.317921 9.539664 4.986083 5.938756 18 C 2.539663 6.326336 8.791316 4.078906 5.341656 19 C 8.191770 11.531977 12.235163 7.952716 9.112532 20 C 3.986147 7.606792 9.483348 4.745813 6.033959 21 C 4.704413 8.679445 10.821095 6.055629 7.003099 22 C 6.078719 9.901804 11.612048 6.936537 7.901524 23 C 6.760750 10.171907 11.197733 6.738410 7.949456 24 C 6.292543 9.279712 9.911144 5.592456 7.110372 25 C 4.975523 7.966987 8.982800 4.463947 6.104039 26 C 5.264984 2.373995 3.622695 2.358612 2.976946 27 C 6.429328 3.622536 2.346878 2.646025 3.597223 28 C 7.599622 4.074954 1.344735 4.030299 4.596838 29 C 7.843146 3.614801 2.351431 4.943917 5.070052 30 C 6.923261 2.342293 3.608099 4.795640 4.648461 31 C 5.599412 1.354713 4.065252 3.684863 3.639262 32 H 8.067307 6.891126 6.626728 4.774057 3.125253 33 H 6.766903 3.347185 4.892533 4.257394 2.133256 34 H 4.128520 4.781988 5.735685 0.974172 3.236059 35 H 2.848600 2.275302 6.230489 3.357360 4.115257 36 H 2.454012 7.228629 10.618510 6.048648 6.864034 37 H 4.432423 8.683287 11.343822 6.556846 7.249563 38 H 6.777507 10.756105 12.651128 7.953405 8.739288 39 H 7.115038 9.725063 9.756095 5.781435 7.442406 40 H 4.914908 7.361426 7.990882 3.628439 5.628254 41 H 6.571790 4.511271 2.587184 2.247396 3.718465 42 H 8.877328 4.500973 2.596279 5.987312 6.031959 43 H 7.362423 2.555052 4.506449 5.765061 5.382068 44 H 4.131513 2.333045 6.145327 3.360446 2.075468 45 H 3.541348 3.867502 6.737421 2.709974 2.045604 46 H 4.208547 4.652425 5.517235 2.615172 5.169209 47 H 3.467404 4.385058 6.609637 3.938031 5.954657 48 H 4.613143 3.475250 4.914437 3.347496 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471060 6.430044 0.000000 9 N 9.126586 11.223732 7.624446 0.000000 10 C 1.320036 1.359443 5.757177 9.913598 0.000000 11 C 2.203451 1.321397 5.648773 11.281559 2.088133 12 C 2.437899 3.601952 3.345332 9.962373 3.474722 13 C 3.300943 4.375588 2.955869 9.968017 4.273119 14 C 4.630120 5.868079 2.474426 10.036911 5.726404 15 C 5.748109 6.878261 3.182453 10.375502 6.760767 16 C 4.755433 6.435863 1.302892 8.885142 6.014319 17 C 6.081159 8.070232 2.305129 7.760294 7.399281 18 C 5.278171 7.382635 1.379640 6.862141 6.584990 19 C 8.204127 10.357389 6.482196 1.159830 9.076327 20 C 5.642517 7.870135 2.463315 5.387536 6.872754 21 C 6.527307 8.778738 3.726325 4.831196 7.719633 22 C 7.234741 9.490130 4.871039 3.508660 8.321048 23 C 7.159084 9.373823 5.079615 2.595309 8.150692 24 C 6.359687 8.525731 4.247545 3.509391 7.348936 25 C 5.550364 7.734892 2.868461 4.832155 6.669566 26 C 3.994956 4.276682 4.420959 11.309304 4.591430 27 C 4.335503 4.331792 5.188047 11.483569 4.666968 28 C 5.397752 4.862279 6.539123 12.798225 5.478742 29 C 6.091564 5.321056 7.209250 13.882919 6.156722 30 C 5.855064 5.272387 6.682160 13.748312 6.099419 31 C 4.875224 4.768946 5.351399 12.526739 5.365558 32 H 2.099247 2.151316 6.390743 9.632629 1.080819 33 H 3.231603 2.148637 6.123356 12.218324 3.147732 34 H 3.263571 5.011542 1.927936 8.129927 4.385360 35 H 5.106353 6.101963 3.316544 10.930947 6.141947 36 H 6.952727 8.968080 3.347873 7.718480 8.259999 37 H 6.892586 9.098712 4.065748 5.634855 8.110334 38 H 8.053159 10.292474 5.827908 3.491085 9.109514 39 H 6.621061 8.673621 4.887690 3.492363 7.487969 40 H 5.162765 7.232181 2.525351 5.645728 6.252413 41 H 4.127785 4.409806 4.938398 10.682802 4.473094 42 H 7.027729 6.028005 8.283979 14.885496 6.964649 43 H 6.654029 5.950378 7.440819 14.657826 6.873082 44 H 3.262283 3.969341 4.037284 10.875536 4.124865 45 H 2.521351 4.195805 2.736933 9.113770 3.755213 46 H 5.644399 6.908388 3.002437 9.651973 6.641781 47 H 6.655783 7.875212 3.486599 10.576272 7.731732 48 H 6.075150 6.861183 4.184991 11.331906 6.939176 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345451 1.553561 0.000000 14 C 4.760683 2.549377 1.563860 0.000000 15 C 5.838834 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967958 2.521246 1.506466 2.487531 17 C 7.220322 4.774727 4.810344 3.917149 4.684106 18 C 6.667094 4.355013 4.256430 3.668952 4.359846 19 C 10.327566 8.891814 8.889466 8.909643 9.277429 20 C 7.370516 5.318434 5.261457 4.931489 5.495307 21 C 8.339231 6.338342 6.492130 6.137620 6.787283 22 C 9.209733 7.409955 7.554236 7.334115 7.902721 23 C 9.212837 7.603427 7.588077 7.528292 7.942806 24 C 8.345494 6.779606 6.570045 6.589327 6.879475 25 C 7.381572 5.594358 5.322426 5.229923 5.568374 26 C 3.218258 2.512376 1.526219 2.538084 3.003631 27 C 3.604301 3.567580 2.533092 3.629270 3.682439 28 C 4.236464 4.702371 3.806423 4.779021 4.685253 29 C 4.540023 5.064188 4.350955 5.133802 5.126505 30 C 4.234095 4.383328 3.849062 4.427637 4.659264 31 C 3.577148 3.107887 2.563009 3.125078 3.625362 32 H 3.131745 4.461319 5.201032 6.635847 7.615258 33 H 1.080481 2.855223 3.537819 4.813280 5.837732 34 H 4.371081 2.654320 1.924552 2.489226 3.077224 35 H 4.873974 2.750369 2.166518 1.092136 2.154567 36 H 8.144406 5.732761 5.869371 4.953831 5.684018 37 H 8.577685 6.487569 6.781249 6.303489 7.067209 38 H 10.037532 8.262306 8.510643 8.263546 8.883170 39 H 8.598779 7.242873 6.914803 7.064626 7.216602 40 H 6.848877 5.128748 4.619404 4.608403 4.789677 41 H 3.909975 3.807475 2.725250 3.871181 3.833238 42 H 5.363547 6.108753 5.433806 6.185485 6.094427 43 H 4.889653 5.066412 4.698340 5.102187 5.372332 44 H 2.734622 1.090390 2.190282 2.808463 4.227283 45 H 3.309235 1.090326 2.180529 2.761522 4.198278 46 H 6.021907 4.220153 2.781450 2.169406 1.092020 47 H 6.795412 4.715573 3.510935 2.171636 1.092362 48 H 5.800451 4.242457 2.824759 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034813 2.503556 3.719630 1.400220 22 C 5.972934 4.411656 3.775477 2.453565 2.420870 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720234 1.399825 26 C 3.866636 6.243163 5.748858 10.259905 6.750087 27 C 4.882332 7.241226 6.555603 10.499982 7.365001 28 C 6.138017 8.535043 7.909635 11.835970 8.746547 29 C 6.585710 8.991337 8.551655 12.881144 9.539874 30 C 5.874078 8.213815 7.955395 12.695041 9.080204 31 C 4.527637 6.847974 6.598200 11.452089 7.747496 32 H 6.810087 8.017862 7.115213 8.890616 7.194215 33 H 5.698035 7.609718 7.193099 11.233193 8.048757 34 H 2.454473 4.196852 3.177050 7.072821 3.773555 35 H 2.120030 4.267154 4.329062 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822899 2.753581 2.729186 4.584796 2.161083 38 H 6.859611 5.077236 4.648684 2.675222 3.403700 39 H 6.179887 5.875673 4.633388 2.675751 3.403951 40 H 3.778461 4.022946 2.686423 4.593757 2.150867 41 H 4.904321 7.144038 6.284344 9.742309 6.906707 42 H 7.650924 10.059157 9.629518 13.899873 10.611804 43 H 6.517581 8.772659 8.654723 13.586563 9.854592 44 H 3.356929 5.096224 4.951642 9.788388 6.059772 45 H 2.578857 3.930247 3.508495 8.030220 4.423005 46 H 2.771844 4.806167 4.202773 8.590973 5.103260 47 H 2.697497 4.501155 4.416764 9.468427 5.611691 48 H 3.440343 5.716543 5.412661 10.250098 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006315 9.043039 8.998962 7.905687 6.703360 27 C 8.679777 9.582247 9.339089 8.133336 7.057956 28 C 10.062978 10.965586 10.699704 9.473839 8.422833 29 C 10.818801 11.821090 11.682112 10.511743 9.379254 30 C 10.293923 11.396719 11.420308 10.344043 9.121982 31 C 8.937351 10.064550 10.148256 9.122582 7.868150 32 H 7.952017 8.385270 8.109571 7.360986 6.873088 33 H 9.046252 10.004215 10.065946 9.180693 8.133513 34 H 5.092803 5.979289 5.819167 4.709991 3.527834 35 H 6.793351 8.061477 8.385840 7.534762 6.162477 36 H 2.942575 4.261896 5.272325 5.281335 4.281178 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156911 1.083982 2.147664 40 H 3.395593 3.872652 3.390812 2.142503 1.083569 41 H 8.240187 9.027735 8.652632 7.394133 6.420580 42 H 11.896823 12.887978 12.721019 11.531018 10.420439 43 H 11.021275 12.176240 12.283213 11.253316 9.998526 44 H 6.997136 8.149468 8.469836 7.717772 6.493592 45 H 5.341398 6.429008 6.724721 6.024224 4.851303 46 H 6.461987 7.449122 7.319542 6.159827 4.928350 47 H 6.817016 7.974530 8.117424 7.144890 5.828562 48 H 7.844305 8.946469 8.938420 7.825019 6.542907 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561933 5.495509 6.274128 7.041961 7.094955 33 H 3.048130 3.539550 3.914406 3.897664 3.446143 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758251 4.039958 4.998501 5.055463 4.099254 36 H 7.296794 8.316404 9.605176 10.031079 9.209064 37 H 8.304770 9.118917 10.487698 11.129112 10.479911 38 H 10.014360 10.598371 11.982574 12.807931 12.337838 39 H 8.132894 8.176146 9.463658 10.594394 10.568296 40 H 5.898901 6.138715 7.481894 8.487253 8.321012 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751985 3.992001 4.927428 4.986584 4.058075 45 H 3.461333 4.469251 5.690133 6.121478 5.430690 46 H 3.332368 3.678455 4.770902 5.476436 5.248623 47 H 4.010328 4.743113 5.667000 5.990325 5.425988 48 H 2.668832 3.205873 3.956872 4.271316 3.876151 31 32 33 34 35 31 C 0.000000 32 H 6.402707 0.000000 33 H 2.984578 4.162574 0.000000 34 H 4.434894 5.021152 4.936239 0.000000 35 H 2.823617 7.125724 4.719648 3.491901 0.000000 36 H 7.845590 8.831619 8.538838 5.237016 5.212245 37 H 9.101224 8.409828 9.218413 5.623272 6.806151 38 H 10.991055 9.131598 10.836226 7.000009 8.928295 39 H 9.423251 7.408977 9.460343 4.996428 8.072325 40 H 7.125156 6.520541 7.560774 2.753158 5.623830 41 H 3.366997 5.156417 4.121465 3.169296 4.522485 42 H 3.386794 7.800819 4.659695 6.930344 6.062786 43 H 2.135572 7.887696 3.963425 6.556608 4.571930 44 H 2.820925 5.160792 2.697737 3.633230 2.563469 45 H 4.113564 4.604311 3.797374 2.539287 3.069940 46 H 4.259113 7.388513 6.178314 2.649083 3.061377 47 H 4.433043 8.585712 6.758483 3.890610 2.512757 48 H 3.077177 7.833864 5.640287 3.743943 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726918 2.457520 0.000000 39 H 6.291721 4.957230 4.303253 0.000000 40 H 4.747343 4.297982 4.956501 2.472230 0.000000 41 H 8.219775 8.790846 10.066171 7.334441 5.456623 42 H 11.095010 12.212186 13.879318 11.572925 9.508746 43 H 9.718836 11.123539 13.085575 11.529987 9.239110 44 H 5.986377 7.000463 8.945732 8.242423 6.075854 45 H 4.835823 5.446916 7.241081 6.598845 4.560828 46 H 5.817038 6.899465 8.476108 6.381096 4.040956 47 H 5.393126 7.007473 8.908419 7.555926 5.157727 48 H 6.714356 8.125949 9.937003 8.086135 5.700470 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474763 5.983506 4.537924 0.000000 45 H 4.538612 7.176633 6.087115 1.772036 0.000000 46 H 3.518033 6.436378 6.083096 4.762112 4.410770 47 H 4.911950 6.909855 6.006481 4.907694 4.852654 48 H 3.563807 5.172614 4.574431 4.424436 4.755952 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729771 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 3126.4901838769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4477282324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000004 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2271 265. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3663 3661. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000001907 0.000001251 2 9 0.000000383 0.000001887 0.000001299 3 9 -0.000001586 -0.000000436 -0.000000580 4 8 -0.000000440 -0.000000313 -0.000000279 5 7 0.000001573 -0.000000576 0.000000081 6 7 0.000001589 -0.000001152 -0.000000295 7 7 0.000002103 -0.000001356 -0.000000245 8 7 -0.000000406 0.000000319 0.000000297 9 7 0.000000012 -0.000003225 -0.000001836 10 6 0.000001992 -0.000001703 -0.000000598 11 6 0.000001704 -0.000000368 0.000000004 12 6 0.000001050 0.000000316 0.000000497 13 6 -0.000000019 0.000000559 0.000000151 14 6 -0.000000673 0.000001281 0.000000465 15 6 -0.000001593 0.000001247 0.000000454 16 6 -0.000000118 0.000001024 0.000000496 17 6 0.000000267 0.000001143 0.000000811 18 6 -0.000000046 0.000000383 0.000000068 19 6 -0.000000341 -0.000002312 -0.000001808 20 6 -0.000000071 -0.000000311 -0.000000210 21 6 0.000000484 -0.000000483 -0.000000106 22 6 0.000000610 -0.000001168 -0.000000566 23 6 -0.000000064 -0.000001813 -0.000001171 24 6 -0.000000586 -0.000001802 -0.000001033 25 6 -0.000000596 -0.000000945 -0.000000740 26 6 -0.000000447 0.000000603 0.000000295 27 6 -0.000000897 0.000000088 -0.000000191 28 6 -0.000000896 0.000000093 -0.000000359 29 6 -0.000000890 0.000000799 0.000000463 30 6 -0.000000239 0.000001405 0.000000690 31 6 0.000000025 0.000001144 0.000000757 32 1 0.000002221 -0.000002382 -0.000000906 33 1 0.000001644 -0.000000008 0.000000433 34 1 -0.000000395 -0.000000355 -0.000000274 35 1 -0.000000201 0.000001761 0.000001071 36 1 0.000000385 0.000001419 0.000000952 37 1 0.000000876 0.000000088 0.000000254 38 1 0.000000844 -0.000001173 -0.000000592 39 1 -0.000001041 -0.000002190 -0.000001615 40 1 -0.000001007 -0.000000947 -0.000000820 41 1 -0.000001022 -0.000000597 -0.000000590 42 1 -0.000000925 0.000000854 0.000000288 43 1 -0.000000023 0.000001929 0.000001192 44 1 0.000001336 0.000000896 0.000000909 45 1 0.000001231 0.000000268 0.000000405 46 1 -0.000002002 0.000000805 -0.000000018 47 1 -0.000001968 0.000001873 0.000000696 48 1 -0.000001874 0.000001521 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003225 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000209 RMS 0.000000044 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 184 185 186 187 188 189 190 191 193 194 DE= 1.73D-11 DEPred=-6.54D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00190 0.00211 0.00343 0.00420 Eigenvalues --- 0.00601 0.00799 0.00871 0.01100 0.01377 Eigenvalues --- 0.01465 0.01553 0.01697 0.01768 0.01787 Eigenvalues --- 0.01870 0.01917 0.01962 0.02044 0.02053 Eigenvalues --- 0.02128 0.02185 0.02202 0.02246 0.02258 Eigenvalues --- 0.02281 0.02443 0.02570 0.02729 0.02904 Eigenvalues --- 0.02982 0.03156 0.03459 0.03692 0.04197 Eigenvalues --- 0.04354 0.04731 0.05031 0.05180 0.05255 Eigenvalues --- 0.05547 0.05628 0.05836 0.06122 0.06918 Eigenvalues --- 0.07746 0.08091 0.08251 0.08562 0.10224 Eigenvalues --- 0.11107 0.11917 0.12732 0.12936 0.13548 Eigenvalues --- 0.13808 0.14855 0.14996 0.15269 0.15360 Eigenvalues --- 0.15517 0.15779 0.15877 0.15942 0.16212 Eigenvalues --- 0.16531 0.16857 0.17768 0.18629 0.19714 Eigenvalues --- 0.20032 0.21042 0.21289 0.21467 0.21648 Eigenvalues --- 0.21891 0.22373 0.22811 0.23315 0.23670 Eigenvalues --- 0.24316 0.24864 0.25467 0.25816 0.26750 Eigenvalues --- 0.27309 0.27789 0.28886 0.29416 0.30552 Eigenvalues --- 0.31678 0.32347 0.32751 0.33527 0.33766 Eigenvalues --- 0.34138 0.34489 0.34540 0.34967 0.35235 Eigenvalues --- 0.35243 0.35394 0.35467 0.35595 0.35645 Eigenvalues --- 0.35883 0.35978 0.36092 0.36425 0.36589 Eigenvalues --- 0.37388 0.37870 0.38658 0.39120 0.40054 Eigenvalues --- 0.40447 0.41675 0.42865 0.43719 0.44054 Eigenvalues --- 0.44852 0.45450 0.46117 0.46809 0.47183 Eigenvalues --- 0.47827 0.48287 0.48927 0.49520 0.50044 Eigenvalues --- 0.50677 0.51396 0.52714 0.53956 0.57441 Eigenvalues --- 0.60847 0.67738 1.26942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 194 193 192 191 190 RFO step: Lambda=-1.11421433D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.41252 0.12783 0.33333 -0.01772 0.14403 Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.520537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927245 6.676618 2 9 0 -2.008215 10.811970 2.835793 3 9 0 2.410645 9.471183 -0.001265 4 8 0 1.072969 8.393581 4.469789 5 7 0 1.117560 11.168660 5.085048 6 7 0 2.150449 10.905449 5.917311 7 7 0 2.702080 12.547901 4.464171 8 7 0 -0.511190 7.358220 6.486007 9 7 0 3.789615 4.282765 11.979349 10 6 0 3.071517 11.757074 5.506377 11 6 0 1.466682 12.143148 4.227412 12 6 0 -0.104996 10.395911 5.144847 13 6 0 -0.064655 9.168952 4.192749 14 6 0 -1.365130 8.318999 4.371657 15 6 0 -1.373257 7.103723 3.433128 16 6 0 -1.499131 7.858968 5.799893 17 6 0 -2.209191 7.235604 8.040157 18 6 0 -0.890802 7.007282 7.765125 19 6 0 2.997902 4.745116 11.268977 20 6 0 0.109868 6.429480 8.681377 21 6 0 -0.108317 6.399038 10.064158 22 6 0 0.832873 5.844363 10.916440 23 6 0 2.017667 5.316995 10.389946 24 6 0 2.251534 5.349779 9.010909 25 6 0 1.300906 5.903276 8.167523 26 6 0 0.061707 9.652644 2.750730 27 6 0 1.187190 9.326275 1.996233 28 6 0 1.312094 9.800853 0.700743 29 6 0 0.351373 10.601332 0.105450 30 6 0 -0.777126 10.933125 0.846804 31 6 0 -0.900389 10.457878 2.141108 32 1 0 4.041861 11.814073 5.978980 33 1 0 0.798880 12.522182 3.467272 34 1 0 0.906307 7.948049 5.319927 35 1 0 -2.219951 8.956333 4.135340 36 1 0 -2.757673 7.021922 8.945374 37 1 0 -1.011564 6.826195 10.485619 38 1 0 0.658281 5.826252 11.985999 39 1 0 3.170413 4.941440 8.606017 40 1 0 1.475857 5.925041 7.098392 41 1 0 1.960859 8.706594 2.429088 42 1 0 0.483681 10.955173 -0.909699 43 1 0 -1.560751 11.556280 0.432861 44 1 0 -0.945941 11.045311 4.899815 45 1 0 -0.211068 10.061054 6.177044 46 1 0 -0.493688 6.482375 3.614214 47 1 0 -2.269522 6.501852 3.599612 48 1 0 -1.364704 7.426092 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903379 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649586 4.244083 4.789668 0.000000 5 N 5.471337 3.867408 5.515802 2.842814 0.000000 6 N 5.991663 5.176774 6.095439 3.092857 1.352333 7 N 7.660149 5.277495 5.430585 4.462332 2.190547 8 N 2.553209 5.243428 7.422023 2.765261 4.374353 9 N 9.348975 12.643179 13.128456 8.981786 10.103802 10 C 7.267316 5.816264 5.999681 4.047442 2.083674 11 C 6.607578 3.972851 5.090401 3.777963 1.344267 12 C 4.096397 3.021106 5.802245 2.419221 1.447536 13 C 4.035580 2.884140 4.879366 1.404329 2.488506 14 C 2.848836 2.997889 5.891218 2.441212 3.846198 15 C 3.717738 3.809341 5.631859 2.953375 5.045465 16 C 1.733372 4.214887 7.179068 2.944603 4.279268 17 C 1.718070 6.317926 9.539663 4.986082 5.938760 18 C 2.539662 6.326340 8.791312 4.078905 5.341666 19 C 8.191770 11.531978 12.235152 7.952712 9.112551 20 C 3.986146 7.606796 9.483343 4.745812 6.033974 21 C 4.704414 8.679449 10.821090 6.055626 7.003114 22 C 6.078720 9.901806 11.612040 6.936532 7.901539 23 C 6.760750 10.171908 11.197722 6.738405 7.949473 24 C 6.292540 9.279712 9.911134 5.592453 7.110391 25 C 4.975520 7.966989 8.982793 4.463946 6.104059 26 C 5.264984 2.373995 3.622695 2.358612 2.976939 27 C 6.429326 3.622536 2.346878 2.646024 3.597222 28 C 7.599621 4.074954 1.344735 4.030298 4.596832 29 C 7.843148 3.614802 2.351431 4.943917 5.070039 30 C 6.923265 2.342293 3.608099 4.795639 4.648443 31 C 5.599415 1.354713 4.065252 3.684863 3.639245 32 H 8.067319 6.891100 6.626714 4.774070 3.125254 33 H 6.766886 3.347144 4.892559 4.257406 2.133255 34 H 4.128517 4.781987 5.735683 0.974172 3.236067 35 H 2.848600 2.275312 6.230490 3.357361 4.115254 36 H 2.454013 7.228633 10.618509 6.048647 6.864035 37 H 4.432425 8.683292 11.343818 6.556843 7.249575 38 H 6.777509 10.756108 12.651119 7.953400 8.739301 39 H 7.115034 9.725060 9.756082 5.781430 7.442426 40 H 4.914903 7.361426 7.990875 3.628439 5.628274 41 H 6.571785 4.511271 2.587184 2.247395 3.718473 42 H 8.877330 4.500974 2.596280 5.987312 6.031946 43 H 7.362429 2.555054 4.506448 5.765061 5.382047 44 H 4.131500 2.333037 6.145335 3.360445 2.075467 45 H 3.541350 3.867502 6.737420 2.709970 2.045604 46 H 4.208550 4.652432 5.517229 2.615173 5.169210 47 H 3.467413 4.385067 6.609629 3.938032 5.954657 48 H 4.613147 3.475258 4.914428 3.347495 5.237768 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471082 6.430063 0.000000 9 N 9.126616 11.223774 7.624445 0.000000 10 C 1.320036 1.359443 5.757202 9.913643 0.000000 11 C 2.203451 1.321396 5.648785 11.281586 2.088134 12 C 2.437902 3.601951 3.345336 9.962377 3.474723 13 C 3.300943 4.375590 2.955871 9.968017 4.273122 14 C 4.630126 5.868080 2.474426 10.036909 5.726410 15 C 5.748113 6.878263 3.182451 10.375497 6.760773 16 C 4.755447 6.435869 1.302892 8.885141 6.014333 17 C 6.081176 8.070239 2.305130 7.760294 7.399298 18 C 5.278194 7.382652 1.379639 6.862141 6.585016 19 C 8.204158 10.357430 6.482195 1.159830 9.076372 20 C 5.642546 7.870162 2.463315 5.387536 6.872790 21 C 6.527335 8.778764 3.726325 4.831195 7.719666 22 C 7.234769 9.490159 4.871038 3.508658 8.321085 23 C 7.159114 9.373859 5.079612 2.595309 8.150733 24 C 6.359720 8.525771 4.247542 3.509394 7.348982 25 C 5.550398 7.734930 2.868458 4.832157 6.669611 26 C 3.994947 4.276677 4.420959 11.309301 4.591424 27 C 4.335495 4.331799 5.188045 11.483563 4.666967 28 C 5.397736 4.862276 6.539121 12.798217 5.478730 29 C 6.091543 5.321034 7.209250 13.882913 6.156698 30 C 5.855042 5.272354 6.682162 13.748308 6.099391 31 C 4.875207 4.768920 5.351402 12.526737 5.365536 32 H 2.099247 2.151317 6.390773 9.632687 1.080819 33 H 3.231603 2.148637 6.123361 12.218345 3.147733 34 H 3.263583 5.011562 1.927937 8.129924 4.385381 35 H 5.106357 6.101957 3.316544 10.930947 6.141948 36 H 6.952741 8.968083 3.347875 7.718482 8.260013 37 H 6.892610 9.098731 4.065749 5.634854 8.110361 38 H 8.053185 10.292501 5.827907 3.491081 9.109547 39 H 6.621093 8.673666 4.887686 3.492367 7.488018 40 H 5.162799 7.232221 2.525347 5.645731 6.252459 41 H 4.127786 4.409832 4.938394 10.682794 4.473108 42 H 7.027707 6.027981 8.283979 14.885489 6.964623 43 H 6.654005 5.950336 7.440823 14.657824 6.873048 44 H 3.262284 3.969335 4.037283 10.875537 4.124863 45 H 2.521354 4.195804 2.736941 9.113772 3.755215 46 H 5.644405 6.908398 3.002433 9.651966 6.641793 47 H 6.655790 7.875214 3.486599 10.576269 7.731740 48 H 6.075146 6.861177 4.184989 11.331899 6.939174 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345451 1.553560 0.000000 14 C 4.760680 2.549377 1.563861 0.000000 15 C 5.838831 3.921348 2.560202 1.535513 0.000000 16 C 5.442696 2.967958 2.521247 1.506466 2.487532 17 C 7.220322 4.774725 4.810345 3.917151 4.684111 18 C 6.667103 4.355015 4.256431 3.668952 4.359846 19 C 10.327592 8.891818 8.889465 8.909641 9.277423 20 C 7.370532 5.318438 5.261458 4.931489 5.495305 21 C 8.339246 6.338345 6.492131 6.137621 6.787283 22 C 9.209751 7.409958 7.554235 7.334114 7.902718 23 C 9.212860 7.603430 7.588076 7.528290 7.942801 24 C 8.345520 6.779611 6.570044 6.589324 6.879467 25 C 7.381596 5.594363 5.322426 5.229920 5.568367 26 C 3.218254 2.512376 1.526218 2.538085 3.003629 27 C 3.604310 3.567582 2.533091 3.629268 3.682431 28 C 4.236465 4.702372 3.806422 4.779020 4.685249 29 C 4.540009 5.064187 4.350954 5.133804 5.126505 30 C 4.234069 4.383325 3.849061 4.427640 4.659267 31 C 3.577125 3.107883 2.563009 3.125082 3.625367 32 H 3.131746 4.461321 5.201035 6.635856 7.615266 33 H 1.080481 2.855220 3.537819 4.813273 5.837726 34 H 4.371094 2.654320 1.924552 2.489225 3.077224 35 H 4.873965 2.750368 2.166519 1.092136 2.154567 36 H 8.144403 5.732757 5.869371 4.953834 5.684026 37 H 8.577695 6.487571 6.781250 6.303491 7.067211 38 H 10.037548 8.262308 8.510642 8.263545 8.883168 39 H 8.598807 7.242876 6.914800 7.064620 7.216591 40 H 6.848903 5.128754 4.619405 4.608397 4.789666 41 H 3.909998 3.807479 2.725249 3.871176 3.833226 42 H 5.363533 6.108752 5.433805 6.185486 6.094427 43 H 4.889619 5.066408 4.698339 5.102192 5.372338 44 H 2.734616 1.090390 2.190281 2.808459 4.227279 45 H 3.309233 1.090325 2.180529 2.761527 4.198281 46 H 6.021911 4.220152 2.781450 2.169405 1.092019 47 H 6.795408 4.715572 3.510936 2.171636 1.092362 48 H 5.800443 4.242453 2.824757 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431369 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735002 6.613745 5.702315 0.000000 20 C 3.596562 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034813 2.503557 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420869 23 C 6.316493 5.202778 4.266843 1.435479 2.792227 24 C 5.538424 4.939308 3.764781 2.453885 2.420967 25 C 4.155792 3.756608 2.486833 3.720235 1.399825 26 C 3.866636 6.243164 5.748857 10.259902 6.750086 27 C 4.882329 7.241224 6.555600 10.499976 7.364998 28 C 6.138015 8.535043 7.909632 11.835963 8.746543 29 C 6.585711 8.991339 8.551655 12.881138 9.539873 30 C 5.874081 8.213818 7.955397 12.695038 9.080204 31 C 4.527641 6.847978 6.598202 11.452088 7.747498 32 H 6.810104 8.017885 7.115246 8.890674 7.194259 33 H 5.698029 7.609709 7.193100 11.233212 8.048766 34 H 2.454472 4.196851 3.177048 7.072818 3.773554 35 H 2.120030 4.267156 4.329061 9.790256 5.699078 36 H 3.489789 1.079773 2.208712 6.611325 2.939978 37 H 4.822901 2.753581 2.729187 4.584796 2.161083 38 H 6.859612 5.077237 4.648685 2.675220 3.403700 39 H 6.179882 5.875672 4.633386 2.675754 3.403950 40 H 3.778455 4.022943 2.686420 4.593759 2.150866 41 H 4.904316 7.144034 6.284339 9.742300 6.906702 42 H 7.650925 10.059159 9.629518 13.899866 10.611803 43 H 6.517587 8.772666 8.654727 13.586562 9.854595 44 H 3.356924 5.096215 4.951638 9.788390 6.059771 45 H 2.578863 3.930249 3.508499 8.030222 4.423009 46 H 2.771843 4.806170 4.202771 8.590964 5.103255 47 H 2.697499 4.501163 4.416766 9.468423 5.611690 48 H 3.440342 5.716547 5.412660 10.250091 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006315 9.043037 8.998958 7.905683 6.703358 27 C 8.679774 9.582242 9.339082 8.133329 7.057951 28 C 10.062974 10.965580 10.699695 9.473831 8.422828 29 C 10.818800 11.821087 11.682106 10.511737 9.379251 30 C 10.293924 11.396718 11.420305 10.344040 9.121981 31 C 8.937353 10.064551 10.148254 9.122580 7.868150 32 H 7.952060 8.385318 8.109624 7.361044 6.873142 33 H 9.046259 10.004226 10.065962 9.180713 8.133530 34 H 5.092801 5.979285 5.819163 4.709989 3.527833 35 H 6.793352 8.061477 8.385838 7.534759 6.162474 36 H 2.942575 4.261897 5.272328 5.281336 4.281178 37 H 1.084411 2.133436 3.385717 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240182 9.027728 8.652622 7.394124 6.420573 42 H 11.896822 12.887975 12.721012 11.531011 10.420436 43 H 11.021278 12.176241 12.283212 11.253314 9.998526 44 H 6.997135 8.149467 8.469836 7.717773 6.493594 45 H 5.341402 6.429010 6.724723 6.024227 4.851308 46 H 6.461983 7.449116 7.319533 6.159816 4.928341 47 H 6.817018 7.974530 8.117421 7.144883 5.828555 48 H 7.844304 8.946465 8.938413 7.825010 6.542899 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785981 2.380801 1.390396 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561924 5.495504 6.274111 7.041932 7.094924 33 H 3.048132 3.539571 3.914423 3.897663 3.446121 34 H 3.196836 3.609064 4.993437 5.876957 5.635021 35 H 2.758253 4.039957 4.998502 5.055467 4.099260 36 H 7.296794 8.316402 9.605176 10.031081 9.209067 37 H 8.304771 9.118914 10.487696 11.129113 10.479914 38 H 10.014358 10.598365 11.982568 12.807928 12.337837 39 H 8.132888 8.176136 9.463647 10.594385 10.568290 40 H 5.898899 6.138710 7.481889 8.487249 8.321010 41 H 2.145982 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751989 3.992007 4.927434 4.986589 4.058077 45 H 3.461333 4.469251 5.690131 6.121477 5.430690 46 H 3.332367 3.678449 4.770898 5.476436 5.248626 47 H 4.010326 4.743105 5.666994 5.990324 5.425991 48 H 2.668827 3.205862 3.956865 4.271315 3.876154 31 32 33 34 35 31 C 0.000000 32 H 6.402684 0.000000 33 H 2.984556 4.162574 0.000000 34 H 4.434894 5.021175 4.936250 0.000000 35 H 2.823623 7.125727 4.719633 3.491901 0.000000 36 H 7.845593 8.831640 8.538825 5.237014 5.212246 37 H 9.101228 8.409865 9.218415 5.623269 6.806153 38 H 10.991055 9.131643 10.836234 7.000004 8.928296 39 H 9.423246 7.409038 9.460366 4.996425 8.072320 40 H 7.125155 6.520595 7.560794 2.753160 5.623825 41 H 3.366996 5.156427 4.121497 3.169293 4.522482 42 H 3.386794 7.800786 4.659694 6.930343 6.062790 43 H 2.135573 7.887658 3.963391 6.556608 4.571938 44 H 2.820925 5.160791 2.697727 3.633228 2.563464 45 H 4.113564 4.604315 3.797368 2.539284 3.069947 46 H 4.259117 7.388527 6.178316 2.649083 3.061376 47 H 4.433047 8.585723 6.758474 3.890611 2.512755 48 H 3.077180 7.833863 5.640278 3.743941 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726920 2.457521 0.000000 39 H 6.291722 4.957230 4.303252 0.000000 40 H 4.747343 4.297981 4.956500 2.472230 0.000000 41 H 8.219771 8.790841 10.066163 7.334430 5.456617 42 H 11.095012 12.212186 13.879314 11.572916 9.508742 43 H 9.718842 11.123544 13.085577 11.529982 9.239109 44 H 5.986366 7.000461 8.945731 8.242423 6.075855 45 H 4.835822 5.446919 7.241083 6.598846 4.560834 46 H 5.817044 6.899464 8.476102 6.381082 4.040944 47 H 5.393137 7.007478 8.908420 7.555916 5.157716 48 H 6.714363 8.125950 9.937001 8.086122 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474771 5.983511 4.537924 0.000000 45 H 4.538612 7.176632 6.087115 1.772036 0.000000 46 H 3.518021 6.436378 6.083103 4.762109 4.410772 47 H 4.911938 6.909854 6.006489 4.907689 4.852660 48 H 3.563792 5.172613 4.574438 4.424431 4.755952 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729770 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 3126.4900878737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4476322101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1824. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3667 3577. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 3667 3577. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000117 0.000001991 0.000001426 2 9 0.000000406 0.000001806 0.000001171 3 9 -0.000001784 -0.000000450 -0.000000401 4 8 -0.000000306 -0.000000081 -0.000000674 5 7 0.000001776 -0.000000829 0.000000536 6 7 0.000001077 -0.000000614 -0.000000218 7 7 0.000002760 -0.000001236 -0.000000019 8 7 0.000000025 0.000000156 0.000000402 9 7 -0.000000001 -0.000003350 -0.000001856 10 6 0.000001885 -0.000002198 -0.000001442 11 6 0.000001602 -0.000000122 0.000000513 12 6 0.000001795 0.000000838 0.000000185 13 6 -0.000000709 -0.000000420 0.000000631 14 6 -0.000000397 0.000001480 0.000000606 15 6 -0.000001810 0.000001022 0.000000780 16 6 -0.000000653 0.000001267 0.000000296 17 6 0.000000115 0.000001393 0.000000144 18 6 -0.000000042 0.000000282 0.000000743 19 6 -0.000000372 -0.000001918 -0.000002131 20 6 -0.000000013 -0.000000423 -0.000000266 21 6 0.000000620 -0.000000341 -0.000000036 22 6 0.000000177 -0.000000896 -0.000000609 23 6 -0.000000051 -0.000002275 -0.000000702 24 6 -0.000000341 -0.000001739 -0.000001379 25 6 -0.000000418 -0.000000846 -0.000000744 26 6 -0.000000639 0.000000976 0.000000443 27 6 -0.000000423 -0.000000003 -0.000000394 28 6 -0.000000532 0.000000012 -0.000000687 29 6 -0.000001472 0.000000851 0.000000663 30 6 0.000000001 0.000001504 0.000000230 31 6 -0.000000201 0.000000999 0.000001017 32 1 0.000001953 -0.000002310 -0.000000878 33 1 0.000001643 0.000000049 0.000000096 34 1 -0.000000478 -0.000000577 0.000000024 35 1 -0.000000195 0.000001882 0.000000987 36 1 0.000000496 0.000001291 0.000000668 37 1 0.000000936 -0.000000001 0.000000313 38 1 0.000000783 -0.000001216 -0.000000483 39 1 -0.000000944 -0.000002297 -0.000001600 40 1 -0.000000900 -0.000000990 -0.000000775 41 1 -0.000000969 -0.000000556 -0.000000543 42 1 -0.000000813 0.000000916 0.000000313 43 1 -0.000000074 0.000001856 0.000001262 44 1 0.000001216 0.000000899 0.000001019 45 1 0.000001068 0.000000027 0.000000548 46 1 -0.000001948 0.000000774 -0.000000097 47 1 -0.000001874 0.000001918 0.000000669 48 1 -0.000001859 0.000001498 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003350 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000707 RMS 0.000000168 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 DE= 2.27D-12 DEPred=-3.52D-12 R=-6.46D-01 Trust test=-6.46D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00373 0.00392 0.00438 0.00620 Eigenvalues --- 0.00759 0.00962 0.01053 0.01305 0.01475 Eigenvalues --- 0.01563 0.01631 0.01764 0.01814 0.01841 Eigenvalues --- 0.01910 0.01994 0.02008 0.02063 0.02109 Eigenvalues --- 0.02176 0.02213 0.02227 0.02251 0.02307 Eigenvalues --- 0.02375 0.02458 0.02527 0.02617 0.02647 Eigenvalues --- 0.03137 0.03268 0.03745 0.04209 0.04366 Eigenvalues --- 0.04636 0.04961 0.05170 0.05285 0.05516 Eigenvalues --- 0.05557 0.05784 0.05954 0.06444 0.06744 Eigenvalues --- 0.07734 0.07928 0.08399 0.09032 0.10048 Eigenvalues --- 0.11219 0.11723 0.12860 0.13267 0.13655 Eigenvalues --- 0.14223 0.14832 0.15005 0.15248 0.15355 Eigenvalues --- 0.15511 0.15834 0.15858 0.16008 0.16079 Eigenvalues --- 0.16608 0.17356 0.18876 0.19233 0.19910 Eigenvalues --- 0.20111 0.20496 0.21293 0.21911 0.22012 Eigenvalues --- 0.22368 0.22760 0.23083 0.23283 0.23607 Eigenvalues --- 0.24148 0.24961 0.26057 0.26573 0.27087 Eigenvalues --- 0.27406 0.27757 0.29115 0.29975 0.30632 Eigenvalues --- 0.31381 0.32468 0.32776 0.32903 0.33790 Eigenvalues --- 0.34218 0.34501 0.34548 0.34678 0.35108 Eigenvalues --- 0.35349 0.35368 0.35484 0.35515 0.35676 Eigenvalues --- 0.35769 0.35863 0.36071 0.36522 0.36702 Eigenvalues --- 0.37408 0.37711 0.38537 0.39495 0.39829 Eigenvalues --- 0.40735 0.41774 0.42372 0.43245 0.43697 Eigenvalues --- 0.44544 0.45047 0.45994 0.46133 0.47129 Eigenvalues --- 0.47625 0.48345 0.48673 0.49726 0.49900 Eigenvalues --- 0.50827 0.51245 0.52418 0.54097 0.58000 Eigenvalues --- 0.61149 0.65513 1.27165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 195 194 193 192 191 RFO step: Lambda=-1.65323405D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07928 0.33109 0.16106 0.43294 -0.00437 Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00300 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02231 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14015 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.641705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927241 6.676612 2 9 0 -2.008227 10.811961 2.835790 3 9 0 2.410639 9.471200 -0.001271 4 8 0 1.072968 8.393582 4.469781 5 7 0 1.117563 11.168653 5.085056 6 7 0 2.150443 10.905433 5.917327 7 7 0 2.702103 12.547875 4.464187 8 7 0 -0.511188 7.358222 6.486004 9 7 0 3.789616 4.282774 11.979351 10 6 0 3.071524 11.757044 5.506395 11 6 0 1.466701 12.143137 4.227421 12 6 0 -0.104997 10.395911 5.144846 13 6 0 -0.064657 9.168952 4.192745 14 6 0 -1.365130 8.318999 4.371653 15 6 0 -1.373258 7.103721 3.433125 16 6 0 -1.499130 7.858968 5.799888 17 6 0 -2.209191 7.235600 8.040150 18 6 0 -0.890800 7.007283 7.765121 19 6 0 2.997902 4.745127 11.268982 20 6 0 0.109871 6.429486 8.681375 21 6 0 -0.108317 6.399044 10.064156 22 6 0 0.832872 5.844371 10.916441 23 6 0 2.017668 5.317004 10.389950 24 6 0 2.251539 5.349790 9.010914 25 6 0 1.300913 5.903286 8.167525 26 6 0 0.061703 9.652648 2.750727 27 6 0 1.187188 9.326287 1.996229 28 6 0 1.312088 9.800865 0.700738 29 6 0 0.351359 10.601336 0.105446 30 6 0 -0.777140 10.933124 0.846800 31 6 0 -0.900398 10.457876 2.141105 32 1 0 4.041864 11.814035 5.979007 33 1 0 0.798910 12.522176 3.467273 34 1 0 0.906308 7.948049 5.319920 35 1 0 -2.219952 8.956333 4.135337 36 1 0 -2.757674 7.021912 8.945364 37 1 0 -1.011566 6.826198 10.485615 38 1 0 0.658276 5.826260 11.986000 39 1 0 3.170420 4.941452 8.606025 40 1 0 1.475867 5.925051 7.098395 41 1 0 1.960861 8.706611 2.429084 42 1 0 0.483667 10.955179 -0.909703 43 1 0 -1.560769 11.556272 0.432859 44 1 0 -0.945939 11.045315 4.899812 45 1 0 -0.211076 10.061051 6.177040 46 1 0 -0.493686 6.482376 3.614208 47 1 0 -2.269520 6.501848 3.599614 48 1 0 -1.364710 7.426088 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903372 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649587 4.244084 4.789670 0.000000 5 N 5.471335 3.867426 5.515805 2.842810 0.000000 6 N 5.991650 5.176789 6.095451 3.092852 1.352332 7 N 7.660147 5.277526 5.430580 4.462316 2.190548 8 N 2.553210 5.243424 7.422027 2.765262 4.374342 9 N 9.348976 12.643179 13.128468 8.981790 10.103787 10 C 7.267306 5.816286 5.999687 4.047427 2.083674 11 C 6.607582 3.972882 5.090393 3.777953 1.344267 12 C 4.096398 3.021112 5.802244 2.419222 1.447535 13 C 4.035579 2.884141 4.879367 1.404329 2.488507 14 C 2.848835 2.997884 5.891220 2.441212 3.846197 15 C 3.717735 3.809336 5.631866 2.953375 5.045467 16 C 1.733372 4.214882 7.179070 2.944603 4.279262 17 C 1.718069 6.317920 9.539664 4.986083 5.938753 18 C 2.539664 6.326336 8.791316 4.078907 5.341655 19 C 8.191771 11.531978 12.235164 7.952718 9.112535 20 C 3.986148 7.606793 9.483349 4.745814 6.033959 21 C 4.704414 8.679445 10.821095 6.055629 7.003098 22 C 6.078719 9.901804 11.612049 6.936537 7.901524 23 C 6.760750 10.171908 11.197734 6.738411 7.949458 24 C 6.292543 9.279713 9.911146 5.592458 7.110375 25 C 4.975522 7.966988 8.982802 4.463949 6.104042 26 C 5.264983 2.373995 3.622695 2.358612 2.976945 27 C 6.429327 3.622536 2.346878 2.646025 3.597223 28 C 7.599621 4.074954 1.344734 4.030299 4.596839 29 C 7.843144 3.614801 2.351431 4.943917 5.070052 30 C 6.923260 2.342293 3.608099 4.795640 4.648460 31 C 5.599410 1.354713 4.065252 3.684863 3.639261 32 H 8.067303 6.891123 6.626726 4.774055 3.125253 33 H 6.766898 3.347181 4.892537 4.257395 2.133256 34 H 4.128519 4.781988 5.735685 0.974172 3.236059 35 H 2.848600 2.275304 6.230489 3.357360 4.115257 36 H 2.454012 7.228627 10.618510 6.048648 6.864030 37 H 4.432423 8.683286 11.343822 6.556846 7.249561 38 H 6.777508 10.756105 12.651128 7.953405 8.739287 39 H 7.115038 9.725064 9.756097 5.781437 7.442411 40 H 4.914908 7.361427 7.990884 3.628441 5.628257 41 H 6.571790 4.511271 2.587184 2.247396 3.718466 42 H 8.877327 4.500973 2.596279 5.987312 6.031959 43 H 7.362422 2.555053 4.506449 5.765061 5.382067 44 H 4.131507 2.333045 6.145329 3.360446 2.075468 45 H 3.541344 3.867502 6.737421 2.709973 2.045604 46 H 4.208551 4.652427 5.517233 2.615171 5.169208 47 H 3.467407 4.385063 6.609638 3.938030 5.954657 48 H 4.613144 3.475254 4.914439 3.347498 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471061 6.430045 0.000000 9 N 9.126590 11.223737 7.624445 0.000000 10 C 1.320036 1.359442 5.757178 9.913603 0.000000 11 C 2.203451 1.321397 5.648775 11.281563 2.088133 12 C 2.437899 3.601952 3.345333 9.962375 3.474721 13 C 3.300943 4.375588 2.955870 9.968019 4.273118 14 C 4.630119 5.868078 2.474426 10.036911 5.726403 15 C 5.748108 6.878261 3.182452 10.375499 6.760766 16 C 4.755432 6.435862 1.302892 8.885142 6.014318 17 C 6.081157 8.070229 2.305129 7.760294 7.399279 18 C 5.278171 7.382634 1.379640 6.862141 6.584990 19 C 8.204131 10.357393 6.482196 1.159830 9.076332 20 C 5.642518 7.870136 2.463315 5.387536 6.872755 21 C 6.527307 8.778738 3.726325 4.831196 7.719633 22 C 7.234742 9.490130 4.871039 3.508661 8.321049 23 C 7.159087 9.373826 5.079614 2.595309 8.150695 24 C 6.359692 8.525735 4.247545 3.509391 7.348941 25 C 5.550367 7.734896 2.868460 4.832155 6.669570 26 C 3.994955 4.276682 4.420960 11.309305 4.591429 27 C 4.335502 4.331792 5.188048 11.483571 4.666966 28 C 5.397751 4.862280 6.539124 12.798226 5.478741 29 C 6.091562 5.321056 7.209250 13.882920 6.156720 30 C 5.855062 5.272385 6.682160 13.748313 6.099417 31 C 4.875223 4.768944 5.351400 12.526740 5.365556 32 H 2.099246 2.151316 6.390744 9.632635 1.080819 33 H 3.231603 2.148637 6.123357 12.218328 3.147733 34 H 3.263570 5.011543 1.927937 8.129928 4.385359 35 H 5.106353 6.101963 3.316544 10.930948 6.141947 36 H 6.952724 8.968076 3.347873 7.718481 8.259996 37 H 6.892584 9.098709 4.065749 5.634856 8.110332 38 H 8.053159 10.292474 5.827908 3.491086 9.109514 39 H 6.621067 8.673628 4.887689 3.492362 7.487976 40 H 5.162769 7.232186 2.525350 5.645728 6.252418 41 H 4.127784 4.409807 4.938399 10.682804 4.473093 42 H 7.027728 6.028005 8.283979 14.885497 6.964647 43 H 6.654027 5.950375 7.440820 14.657827 6.873080 44 H 3.262282 3.969341 4.037284 10.875537 4.124865 45 H 2.521350 4.195805 2.736934 9.113771 3.755213 46 H 5.644397 6.908387 3.002436 9.651971 6.641778 47 H 6.655782 7.875213 3.486596 10.576267 7.731731 48 H 6.075151 6.861184 4.184991 11.331904 6.939176 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345451 1.553561 0.000000 14 C 4.760683 2.549377 1.563860 0.000000 15 C 5.838835 3.921350 2.560203 1.535514 0.000000 16 C 5.442694 2.967957 2.521246 1.506466 2.487531 17 C 7.220319 4.774724 4.810343 3.917150 4.684106 18 C 6.667094 4.355013 4.256430 3.668953 4.359846 19 C 10.327570 8.891815 8.889467 8.909644 9.277427 20 C 7.370516 5.318434 5.261458 4.931490 5.495306 21 C 8.339230 6.338341 6.492131 6.137621 6.787283 22 C 9.209733 7.409955 7.554236 7.334115 7.902720 23 C 9.212840 7.603428 7.588078 7.528293 7.942805 24 C 8.345499 6.779608 6.570047 6.589328 6.879473 25 C 7.381575 5.594359 5.322427 5.229923 5.568372 26 C 3.218258 2.512376 1.526219 2.538084 3.003632 27 C 3.604302 3.567580 2.533092 3.629270 3.682439 28 C 4.236466 4.702372 3.806423 4.779021 4.685254 29 C 4.540023 5.064189 4.350955 5.133802 5.126506 30 C 4.234094 4.383329 3.849062 4.427637 4.659266 31 C 3.577147 3.107887 2.563009 3.125078 3.625365 32 H 3.131745 4.461318 5.201031 6.635846 7.615256 33 H 1.080481 2.855223 3.537819 4.813280 5.837733 34 H 4.371082 2.654320 1.924552 2.489226 3.077224 35 H 4.873974 2.750369 2.166518 1.092136 2.154568 36 H 8.144402 5.732757 5.869370 4.953831 5.684019 37 H 8.577682 6.487567 6.781249 6.303490 7.067209 38 H 10.037532 8.262305 8.510643 8.263546 8.883169 39 H 8.598785 7.242875 6.914804 7.064626 7.216599 40 H 6.848881 5.128750 4.619406 4.608402 4.789674 41 H 3.909978 3.807475 2.725250 3.871181 3.833237 42 H 5.363548 6.108753 5.433806 6.185485 6.094429 43 H 4.889651 5.066412 4.698339 5.102187 5.372334 44 H 2.734622 1.090390 2.190282 2.808464 4.227284 45 H 3.309235 1.090326 2.180529 2.761522 4.198278 46 H 6.021907 4.220152 2.781449 2.169406 1.092019 47 H 6.795413 4.715573 3.510935 2.171637 1.092362 48 H 5.800454 4.242459 2.824761 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034814 2.503556 3.719630 1.400220 22 C 5.972934 4.411656 3.775477 2.453565 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720234 1.399825 26 C 3.866636 6.243162 5.748858 10.259906 6.750087 27 C 4.882332 7.241226 6.555604 10.499984 7.365002 28 C 6.138017 8.535043 7.909635 11.835972 8.746548 29 C 6.585709 8.991336 8.551655 12.881145 9.539875 30 C 5.874078 8.213814 7.955395 12.695043 9.080204 31 C 4.527637 6.847973 6.598200 11.452090 7.747497 32 H 6.810085 8.017859 7.115213 8.890621 7.194216 33 H 5.698034 7.609715 7.193098 11.233196 8.048758 34 H 2.454473 4.196852 3.177050 7.072821 3.773556 35 H 2.120030 4.267154 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822900 2.753582 2.729187 4.584796 2.161083 38 H 6.859612 5.077237 4.648685 2.675222 3.403700 39 H 6.179886 5.875673 4.633388 2.675751 3.403951 40 H 3.778460 4.022946 2.686422 4.593757 2.150866 41 H 4.904321 7.144038 6.284345 9.742310 6.906708 42 H 7.650923 10.059156 9.629518 13.899874 10.611805 43 H 6.517581 8.772659 8.654723 13.586564 9.854593 44 H 3.356928 5.096220 4.951640 9.788389 6.059771 45 H 2.578856 3.930243 3.508493 8.030221 4.423004 46 H 2.771844 4.806170 4.202774 8.590971 5.103260 47 H 2.697496 4.501155 4.416762 9.468422 5.611688 48 H 3.440342 5.716543 5.412661 10.250097 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006315 9.043039 8.998963 7.905688 6.703361 27 C 8.679778 9.582248 9.339090 8.133338 7.057958 28 C 10.062978 10.965587 10.699705 9.473841 8.422835 29 C 10.818801 11.821091 11.682113 10.511745 9.379256 30 C 10.293923 11.396719 11.420309 10.344045 9.121983 31 C 8.937351 10.064551 10.148257 9.122583 7.868151 32 H 7.952017 8.385271 8.109575 7.360991 6.873091 33 H 9.046251 10.004215 10.065949 9.180697 8.133515 34 H 5.092804 5.979289 5.819168 4.709993 3.527835 35 H 6.793351 8.061477 8.385841 7.534762 6.162477 36 H 2.942576 4.261897 5.272326 5.281335 4.281178 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142503 1.083569 41 H 8.240188 9.027736 8.652633 7.394135 6.420582 42 H 11.896823 12.887979 12.721020 11.531019 10.420441 43 H 11.021275 12.176240 12.283214 11.253317 9.998527 44 H 6.997134 8.149466 8.469836 7.717773 6.493593 45 H 5.341397 6.429007 6.724722 6.024225 4.851304 46 H 6.461988 7.449122 7.319541 6.159825 4.928349 47 H 6.817014 7.974527 8.117420 7.144885 5.828557 48 H 7.844305 8.946469 8.938419 7.825018 6.542906 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561931 5.495507 6.274127 7.041959 7.094953 33 H 3.048131 3.539553 3.914410 3.897667 3.446143 34 H 3.196837 3.609066 4.993439 5.876958 5.635022 35 H 2.758251 4.039958 4.998501 5.055462 4.099254 36 H 7.296793 8.316404 9.605176 10.031077 9.209062 37 H 8.304770 9.118917 10.487699 11.129112 10.479911 38 H 10.014360 10.598371 11.982575 12.807931 12.337838 39 H 8.132896 8.176148 9.463660 10.594396 10.568298 40 H 5.898903 6.138717 7.481896 8.487255 8.321014 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751986 3.992003 4.927430 4.986586 4.058077 45 H 3.461333 4.469251 5.690133 6.121478 5.430691 46 H 3.332368 3.678454 4.770901 5.476435 5.248623 47 H 4.010330 4.743114 5.667002 5.990327 5.425992 48 H 2.668835 3.205875 3.956874 4.271319 3.876154 31 32 33 34 35 31 C 0.000000 32 H 6.402704 0.000000 33 H 2.984578 4.162574 0.000000 34 H 4.434894 5.021151 4.936240 0.000000 35 H 2.823617 7.125723 4.719648 3.491902 0.000000 36 H 7.845589 8.831616 8.538833 5.237016 5.212244 37 H 9.101224 8.409826 9.218411 5.623272 6.806152 38 H 10.991055 9.131598 10.836225 7.000009 8.928296 39 H 9.423252 7.408984 9.460349 4.996430 8.072325 40 H 7.125157 6.520545 7.560778 2.753160 5.623830 41 H 3.366997 5.156415 4.121468 3.169296 4.522484 42 H 3.386794 7.800816 4.659697 6.930344 6.062786 43 H 2.135572 7.887693 3.963423 6.556608 4.571931 44 H 2.820926 5.160792 2.697737 3.633230 2.563470 45 H 4.113564 4.604310 3.797373 2.539287 3.069941 46 H 4.259113 7.388510 6.178315 2.649082 3.061377 47 H 4.433046 8.585710 6.758485 3.890609 2.512758 48 H 3.077181 7.833864 5.640290 3.743944 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726919 2.457520 0.000000 39 H 6.291721 4.957230 4.303252 0.000000 40 H 4.747343 4.297982 4.956500 2.472230 0.000000 41 H 8.219775 8.790846 10.066171 7.334443 5.456626 42 H 11.095009 12.212185 13.879318 11.572927 9.508748 43 H 9.718835 11.123539 13.085575 11.529989 9.239112 44 H 5.986372 7.000460 8.945731 8.242424 6.075855 45 H 4.835819 5.446913 7.241080 6.598846 4.560829 46 H 5.817041 6.899467 8.476108 6.381094 4.040954 47 H 5.393126 7.007472 8.908416 7.555920 5.157721 48 H 6.714356 8.125950 9.937003 8.086133 5.700469 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474765 5.983508 4.537925 0.000000 45 H 4.538612 7.176633 6.087116 1.772036 0.000000 46 H 3.518031 6.436377 6.083097 4.762113 4.410770 47 H 4.911949 6.909858 6.006486 4.907695 4.852653 48 H 3.563808 5.172617 4.574434 4.424438 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729771 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 3126.4902070302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4477513857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000002 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1640 136. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 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 0.000000101 0.000001881 0.000001188 2 9 0.000000408 0.000001864 0.000001249 3 9 -0.000001464 -0.000000503 -0.000000700 4 8 -0.000000452 -0.000000303 -0.000000293 5 7 0.000001504 -0.000000312 -0.000000026 6 7 0.000001785 -0.000001366 -0.000000421 7 7 0.000001936 -0.000001226 -0.000000310 8 7 -0.000000369 0.000000330 0.000000117 9 7 -0.000000115 -0.000003077 -0.000001917 10 6 0.000002018 -0.000001596 -0.000000422 11 6 0.000001790 -0.000000553 0.000000108 12 6 0.000000952 0.000000241 0.000000441 13 6 -0.000000018 0.000000476 0.000000212 14 6 -0.000000588 0.000001140 0.000000626 15 6 -0.000001623 0.000001388 0.000000410 16 6 -0.000000227 0.000001060 0.000000664 17 6 0.000000183 0.000001204 0.000000827 18 6 -0.000000022 0.000000427 0.000000147 19 6 -0.000000169 -0.000002544 -0.000001668 20 6 -0.000000075 -0.000000338 -0.000000216 21 6 0.000000445 -0.000000425 -0.000000143 22 6 0.000000507 -0.000001162 -0.000000599 23 6 -0.000000040 -0.000001734 -0.000001109 24 6 -0.000000622 -0.000001725 -0.000001200 25 6 -0.000000546 -0.000001052 -0.000000772 26 6 -0.000000300 0.000000573 0.000000209 27 6 -0.000000921 -0.000000027 -0.000000203 28 6 -0.000001139 0.000000132 -0.000000064 29 6 -0.000000678 0.000000792 0.000000271 30 6 -0.000000320 0.000001398 0.000000856 31 6 -0.000000020 0.000001249 0.000000771 32 1 0.000002246 -0.000002359 -0.000000932 33 1 0.000001713 -0.000000002 0.000000490 34 1 -0.000000419 -0.000000338 -0.000000301 35 1 -0.000000241 0.000001758 0.000001051 36 1 0.000000407 0.000001411 0.000001002 37 1 0.000000875 0.000000083 0.000000264 38 1 0.000000839 -0.000001169 -0.000000540 39 1 -0.000001019 -0.000002221 -0.000001632 40 1 -0.000000981 -0.000000959 -0.000000831 41 1 -0.000001084 -0.000000560 -0.000000625 42 1 -0.000000955 0.000000871 0.000000304 43 1 -0.000000050 0.000001958 0.000001182 44 1 0.000001321 0.000000874 0.000000863 45 1 0.000001229 0.000000242 0.000000453 46 1 -0.000001982 0.000000794 0.000000020 47 1 -0.000001964 0.000001887 0.000000695 48 1 -0.000001854 0.000001519 0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003077 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000515 RMS 0.000000070 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 196 DE= -3.14D-11 DEPred=-2.64D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00006 0.00160 0.00263 0.00423 0.00560 Eigenvalues --- 0.00792 0.00898 0.01180 0.01439 0.01551 Eigenvalues --- 0.01561 0.01782 0.01799 0.01827 0.01890 Eigenvalues --- 0.01953 0.02000 0.02059 0.02074 0.02113 Eigenvalues --- 0.02167 0.02200 0.02216 0.02259 0.02295 Eigenvalues --- 0.02297 0.02493 0.02622 0.02671 0.02995 Eigenvalues --- 0.03130 0.03354 0.03802 0.04128 0.04528 Eigenvalues --- 0.04789 0.04909 0.05026 0.05284 0.05419 Eigenvalues --- 0.05566 0.05797 0.06217 0.06859 0.07034 Eigenvalues --- 0.07510 0.07865 0.08362 0.09075 0.10590 Eigenvalues --- 0.11470 0.12124 0.12823 0.12969 0.13925 Eigenvalues --- 0.14250 0.14743 0.15118 0.15276 0.15486 Eigenvalues --- 0.15508 0.15685 0.15849 0.15940 0.16585 Eigenvalues --- 0.16719 0.16927 0.17411 0.19584 0.19854 Eigenvalues --- 0.20494 0.20820 0.21260 0.21565 0.21895 Eigenvalues --- 0.22391 0.22727 0.23100 0.23358 0.23764 Eigenvalues --- 0.24915 0.25279 0.25841 0.26779 0.27149 Eigenvalues --- 0.27905 0.28491 0.29407 0.29972 0.31350 Eigenvalues --- 0.31747 0.32807 0.32856 0.33304 0.33857 Eigenvalues --- 0.34167 0.34582 0.34736 0.34778 0.35066 Eigenvalues --- 0.35379 0.35415 0.35464 0.35621 0.35721 Eigenvalues --- 0.35771 0.35953 0.36405 0.36704 0.37038 Eigenvalues --- 0.37273 0.37967 0.38757 0.39858 0.40256 Eigenvalues --- 0.41052 0.41718 0.43786 0.43927 0.44293 Eigenvalues --- 0.45292 0.45380 0.46617 0.46938 0.47258 Eigenvalues --- 0.47600 0.48583 0.49568 0.50052 0.50355 Eigenvalues --- 0.50989 0.52536 0.53045 0.55069 0.58606 Eigenvalues --- 0.60554 0.65895 1.26332 Eigenvalue 1 is 6.16D-05 Eigenvector: D65 D63 D67 D54 D56 1 0.27765 0.27042 0.25341 0.19735 0.19029 D66 D64 D55 D68 D17 1 0.18906 0.18183 0.17438 0.16482 -0.16281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 196 195 194 193 192 RFO step: Lambda=-3.26364359D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.28446 -0.00539 -0.12972 0.57737 0.84220 Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 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0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.377989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927243 6.676612 2 9 0 -2.008231 10.811958 2.835788 3 9 0 2.410642 9.471212 -0.001270 4 8 0 1.072968 8.393585 4.469780 5 7 0 1.117560 11.168651 5.085058 6 7 0 2.150437 10.905429 5.917331 7 7 0 2.702108 12.547865 4.464190 8 7 0 -0.511188 7.358221 6.486003 9 7 0 3.789614 4.282768 11.979350 10 6 0 3.071523 11.757033 5.506399 11 6 0 1.466704 12.143133 4.227422 12 6 0 -0.105001 10.395911 5.144845 13 6 0 -0.064659 9.168953 4.192743 14 6 0 -1.365130 8.318997 4.371651 15 6 0 -1.373254 7.103717 3.433125 16 6 0 -1.499129 7.858966 5.799887 17 6 0 -2.209189 7.235603 8.040150 18 6 0 -0.890799 7.007284 7.765121 19 6 0 2.997902 4.745126 11.268981 20 6 0 0.109872 6.429489 8.681376 21 6 0 -0.108314 6.399051 10.064157 22 6 0 0.832874 5.844377 10.916442 23 6 0 2.017668 5.317005 10.389951 24 6 0 2.251538 5.349788 9.010914 25 6 0 1.300912 5.903286 8.167525 26 6 0 0.061701 9.652649 2.750726 27 6 0 1.187189 9.326293 1.996228 28 6 0 1.312088 9.800871 0.700738 29 6 0 0.351358 10.601340 0.105446 30 6 0 -0.777143 10.933124 0.846798 31 6 0 -0.900402 10.457875 2.141103 32 1 0 4.041862 11.814020 5.979013 33 1 0 0.798915 12.522173 3.467273 34 1 0 0.906309 7.948053 5.319920 35 1 0 -2.219953 8.956328 4.135334 36 1 0 -2.757673 7.021917 8.945364 37 1 0 -1.011561 6.826208 10.485616 38 1 0 0.658280 5.826268 11.986001 39 1 0 3.170417 4.941448 8.606025 40 1 0 1.475865 5.925049 7.098395 41 1 0 1.960863 8.706619 2.429084 42 1 0 0.483665 10.955184 -0.909703 43 1 0 -1.560774 11.556271 0.432857 44 1 0 -0.945942 11.045316 4.899811 45 1 0 -0.211082 10.061050 6.177039 46 1 0 -0.493679 6.482376 3.614206 47 1 0 -2.269513 6.501840 3.599616 48 1 0 -1.364711 7.426083 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649585 4.244084 4.789670 0.000000 5 N 5.471328 3.867430 5.515803 2.842806 0.000000 6 N 5.991638 5.176791 6.095451 3.092847 1.352332 7 N 7.660141 5.277533 5.430569 4.462305 2.190548 8 N 2.553209 5.243425 7.422029 2.765264 4.374339 9 N 9.348976 12.643182 13.128472 8.981794 10.103788 10 C 7.267296 5.816290 5.999680 4.047417 2.083673 11 C 6.607578 3.972888 5.090385 3.777946 1.344268 12 C 4.096393 3.021113 5.802243 2.419221 1.447534 13 C 4.035577 2.884141 4.879366 1.404329 2.488506 14 C 2.848836 2.997884 5.891221 2.441212 3.846196 15 C 3.717737 3.809339 5.631871 2.953374 5.045466 16 C 1.733372 4.214882 7.179071 2.944603 4.279259 17 C 1.718069 6.317918 9.539665 4.986083 5.938746 18 C 2.539663 6.326336 8.791318 4.078907 5.341650 19 C 8.191771 11.531980 12.235167 7.952721 9.112534 20 C 3.986147 7.606793 9.483351 4.745816 6.033954 21 C 4.704414 8.679445 10.821096 6.055630 7.003091 22 C 6.078720 9.901804 11.612051 6.936538 7.901518 23 C 6.760750 10.171910 11.197737 6.738414 7.949456 24 C 6.292542 9.279715 9.911150 5.592461 7.110374 25 C 4.975522 7.966989 8.982806 4.463952 6.104040 26 C 5.264981 2.373995 3.622695 2.358612 2.976946 27 C 6.429327 3.622536 2.346878 2.646025 3.597221 28 C 7.599621 4.074955 1.344734 4.030299 4.596839 29 C 7.843143 3.614801 2.351431 4.943917 5.070053 30 C 6.923258 2.342293 3.608099 4.795640 4.648464 31 C 5.599408 1.354713 4.065252 3.684863 3.639264 32 H 8.067291 6.891126 6.626720 4.774043 3.125252 33 H 6.766897 3.347189 4.892527 4.257389 2.133257 34 H 4.128519 4.781988 5.735685 0.974172 3.236053 35 H 2.848599 2.275304 6.230490 3.357360 4.115257 36 H 2.454011 7.228624 10.618511 6.048647 6.864022 37 H 4.432424 8.683284 11.343822 6.556845 7.249552 38 H 6.777509 10.756105 12.651128 7.953406 8.739280 39 H 7.115037 9.725067 9.756103 5.781442 7.442412 40 H 4.914906 7.361428 7.990890 3.628445 5.628257 41 H 6.571790 4.511271 2.587184 2.247396 3.718462 42 H 8.877326 4.500973 2.596279 5.987312 6.031960 43 H 7.362420 2.555053 4.506448 5.765061 5.382071 44 H 4.131504 2.333046 6.145327 3.360446 2.075468 45 H 3.541337 3.867501 6.737421 2.709973 2.045603 46 H 4.208556 4.652427 5.517235 2.615170 5.169204 47 H 3.467409 4.385068 6.609644 3.938029 5.954656 48 H 4.613144 3.475257 4.914447 3.347500 5.237779 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471053 6.430039 0.000000 9 N 9.126588 11.223731 7.624446 0.000000 10 C 1.320036 1.359442 5.757168 9.913597 0.000000 11 C 2.203451 1.321397 5.648772 11.281562 2.088133 12 C 2.437897 3.601951 3.345333 9.962380 3.474720 13 C 3.300940 4.375583 2.955871 9.968022 4.273112 14 C 4.630115 5.868075 2.474427 10.036913 5.726398 15 C 5.748104 6.878257 3.182451 10.375497 6.760759 16 C 4.755424 6.435856 1.302892 8.885143 6.014310 17 C 6.081145 8.070220 2.305128 7.760294 7.399267 18 C 5.278160 7.382626 1.379639 6.862141 6.584978 19 C 8.204126 10.357385 6.482196 1.159830 9.076322 20 C 5.642507 7.870125 2.463315 5.387536 6.872742 21 C 6.527294 8.778725 3.726326 4.831196 7.719618 22 C 7.234731 9.490118 4.871039 3.508661 8.321035 23 C 7.159080 9.373816 5.079614 2.595309 8.150684 24 C 6.359687 8.525727 4.247545 3.509390 7.348931 25 C 5.550360 7.734887 2.868460 4.832155 6.669559 26 C 3.994955 4.276679 4.420961 11.309309 4.591427 27 C 4.335501 4.331783 5.188050 11.483575 4.666960 28 C 5.397752 4.862273 6.539126 12.798230 5.478737 29 C 6.091565 5.321055 7.209252 13.882923 6.156721 30 C 5.855066 5.272390 6.682162 13.748317 6.099421 31 C 4.875225 4.768948 5.351401 12.526743 5.365558 32 H 2.099246 2.151316 6.390731 9.632624 1.080819 33 H 3.231603 2.148638 6.123357 12.218328 3.147733 34 H 3.263561 5.011531 1.927939 8.129931 4.385346 35 H 5.106351 6.101964 3.316545 10.930949 6.141945 36 H 6.952711 8.968067 3.347873 7.718482 8.259984 37 H 6.892568 9.098696 4.065749 5.634857 8.110315 38 H 8.053146 10.292461 5.827908 3.491087 9.109499 39 H 6.621065 8.673621 4.887689 3.492361 7.487968 40 H 5.162765 7.232178 2.525349 5.645727 6.252409 41 H 4.127781 4.409793 4.938401 10.682807 4.473082 42 H 7.027731 6.028005 8.283981 14.885501 6.964649 43 H 6.654032 5.950383 7.440822 14.657831 6.873086 44 H 3.262281 3.969343 4.037286 10.875542 4.124866 45 H 2.521348 4.195804 2.736934 9.113777 3.755211 46 H 5.644389 6.908377 3.002437 9.651970 6.641767 47 H 6.655776 7.875209 3.486593 10.576259 7.731723 48 H 6.075151 6.861185 4.184991 11.331903 6.939174 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345448 1.553561 0.000000 14 C 4.760683 2.549378 1.563860 0.000000 15 C 5.838835 3.921352 2.560203 1.535514 0.000000 16 C 5.442692 2.967956 2.521245 1.506466 2.487531 17 C 7.220314 4.774720 4.810342 3.917150 4.684108 18 C 6.667089 4.355011 4.256431 3.668953 4.359846 19 C 10.327567 8.891818 8.889470 8.909645 9.277425 20 C 7.370511 5.318433 5.261459 4.931491 5.495306 21 C 8.339223 6.338339 6.492131 6.137622 6.787284 22 C 9.209726 7.409954 7.554237 7.334116 7.902720 23 C 9.212836 7.603430 7.588080 7.528294 7.942803 24 C 8.345495 6.779611 6.570050 6.589328 6.879471 25 C 7.381571 5.594361 5.322430 5.229924 5.568371 26 C 3.218257 2.512376 1.526219 2.538084 3.003635 27 C 3.604295 3.567580 2.533092 3.629271 3.682443 28 C 4.236461 4.702372 3.806423 4.779022 4.685258 29 C 4.540023 5.064188 4.350954 5.133802 5.126510 30 C 4.234098 4.383329 3.849062 4.427637 4.659269 31 C 3.577151 3.107888 2.563009 3.125078 3.625367 32 H 3.131745 4.461316 5.201025 6.635839 7.615247 33 H 1.080481 2.855223 3.537818 4.813281 5.837735 34 H 4.371075 2.654319 1.924553 2.489226 3.077224 35 H 4.873976 2.750370 2.166517 1.092136 2.154569 36 H 8.144396 5.732753 5.869369 4.953831 5.684021 37 H 8.577673 6.487563 6.781248 6.303491 7.067211 38 H 10.037524 8.262304 8.510643 8.263547 8.883170 39 H 8.598783 7.242880 6.914808 7.064626 7.216596 40 H 6.848879 5.128753 4.619409 4.608403 4.789671 41 H 3.909967 3.807474 2.725250 3.871181 3.833240 42 H 5.363547 6.108753 5.433805 6.185485 6.094432 43 H 4.889657 5.066413 4.698339 5.102188 5.372338 44 H 2.734624 1.090390 2.190284 2.808467 4.227288 45 H 3.309236 1.090326 2.180529 2.761521 4.198277 46 H 6.021902 4.220152 2.781449 2.169406 1.092019 47 H 6.795414 4.715574 3.510936 2.171637 1.092362 48 H 5.800457 4.242462 2.824763 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613745 5.702315 0.000000 20 C 3.596564 2.537525 1.474691 4.227706 0.000000 21 C 4.716961 3.034815 2.503557 3.719630 1.400220 22 C 5.972935 4.411657 3.775477 2.453565 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538427 4.939308 3.764781 2.453883 2.420967 25 C 4.155795 3.756608 2.486833 3.720234 1.399825 26 C 3.866636 6.243161 5.748858 10.259909 6.750089 27 C 4.882332 7.241226 6.555605 10.499987 7.365004 28 C 6.138017 8.535044 7.909637 11.835975 8.746550 29 C 6.585709 8.991335 8.551656 12.881148 9.539876 30 C 5.874078 8.213813 7.955396 12.695046 9.080205 31 C 4.527637 6.847972 6.598200 11.452093 7.747497 32 H 6.810075 8.017845 7.115198 8.890607 7.194199 33 H 5.698034 7.609712 7.193096 11.233195 8.048755 34 H 2.454473 4.196852 3.177051 7.072824 3.773558 35 H 2.120030 4.267154 4.329062 9.790259 5.699079 36 H 3.489787 1.079772 2.208711 6.611324 2.939978 37 H 4.822901 2.753583 2.729188 4.584797 2.161083 38 H 6.859613 5.077238 4.648685 2.675223 3.403700 39 H 6.179886 5.875672 4.633387 2.675750 3.403951 40 H 3.778459 4.022944 2.686421 4.593757 2.150866 41 H 4.904322 7.144038 6.284346 9.742313 6.906710 42 H 7.650924 10.059156 9.629519 13.899876 10.611806 43 H 6.517582 8.772658 8.654724 13.586567 9.854594 44 H 3.356929 5.096218 4.951640 9.788393 6.059772 45 H 2.578853 3.930238 3.508491 8.030225 4.423003 46 H 2.771846 4.806174 4.202777 8.590970 5.103262 47 H 2.697494 4.501154 4.416759 9.468415 5.611684 48 H 3.440342 5.716544 5.412662 10.250097 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414314 2.789099 2.407621 1.386129 0.000000 26 C 8.006315 9.043040 8.998965 7.905692 6.703364 27 C 8.679778 9.582249 9.339093 8.133342 7.057961 28 C 10.062979 10.965588 10.699708 9.473845 8.422839 29 C 10.818801 11.821091 11.682115 10.511748 9.379259 30 C 10.293923 11.396720 11.420311 10.344048 9.121986 31 C 8.937351 10.064551 10.148259 9.122586 7.868153 32 H 7.951997 8.385252 8.109558 7.360977 6.873076 33 H 9.046246 10.004211 10.065946 9.180696 8.133514 34 H 5.092804 5.979290 5.819170 4.709996 3.527838 35 H 6.793352 8.061478 8.385841 7.534763 6.162478 36 H 2.942577 4.261898 5.272327 5.281335 4.281177 37 H 1.084411 2.133435 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240188 9.027737 8.652636 7.394139 6.420586 42 H 11.896823 12.887979 12.721022 11.531023 10.420444 43 H 11.021275 12.176241 12.283216 11.253320 9.998529 44 H 6.997133 8.149467 8.469838 7.717777 6.493596 45 H 5.341394 6.429006 6.724724 6.024229 4.851306 46 H 6.461991 7.449124 7.319541 6.159824 4.928349 47 H 6.817011 7.974523 8.117414 7.144878 5.828551 48 H 7.844307 8.946469 8.938419 7.825018 6.542906 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378971 2.720555 2.394031 1.384297 32 H 5.561929 5.495500 6.274123 7.041960 7.094957 33 H 3.048129 3.539545 3.914403 3.897664 3.446146 34 H 3.196838 3.609067 4.993439 5.876958 5.635022 35 H 2.758251 4.039958 4.998502 5.055462 4.099254 36 H 7.296791 8.316404 9.605176 10.031076 9.209061 37 H 8.304769 9.118916 10.487698 11.129110 10.479910 38 H 10.014360 10.598372 11.982575 12.807931 12.337838 39 H 8.132900 8.176153 9.463665 10.594400 10.568302 40 H 5.898906 6.138722 7.481901 8.487258 8.321017 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908118 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377355 2.162253 1.083391 44 H 2.751987 3.992002 4.927429 4.986585 4.058077 45 H 3.461333 4.469251 5.690133 6.121478 5.430691 46 H 3.332368 3.678455 4.770902 5.476435 5.248623 47 H 4.010333 4.743119 5.667007 5.990333 5.425997 48 H 2.668840 3.205882 3.956882 4.271325 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402707 0.000000 33 H 2.984582 4.162575 0.000000 34 H 4.434894 5.021136 4.936235 0.000000 35 H 2.823617 7.125720 4.719652 3.491902 0.000000 36 H 7.845587 8.831601 8.538830 5.237016 5.212243 37 H 9.101223 8.409806 9.218404 5.623272 6.806152 38 H 10.991055 9.131578 10.836220 7.000009 8.928297 39 H 9.423256 7.408972 9.460348 4.996433 8.072325 40 H 7.125160 6.520532 7.560778 2.753164 5.623830 41 H 3.366997 5.156403 4.121458 3.169296 4.522485 42 H 3.386794 7.800819 4.659695 6.930344 6.062786 43 H 2.135572 7.887700 3.963430 6.556609 4.571931 44 H 2.820927 5.160792 2.697739 3.633230 2.563474 45 H 4.113564 4.604308 3.797374 2.539286 3.069940 46 H 4.259113 7.388496 6.178312 2.649082 3.061378 47 H 4.433051 8.585700 6.758489 3.890607 2.512760 48 H 3.077185 7.833861 5.640295 3.743947 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291721 4.957230 4.303252 0.000000 40 H 4.747342 4.297981 4.956500 2.472231 0.000000 41 H 8.219775 8.790845 10.066172 7.334448 5.456631 42 H 11.095008 12.212184 13.879318 11.572931 9.508752 43 H 9.718833 11.123538 13.085575 11.529993 9.239115 44 H 5.986369 7.000457 8.945730 8.242429 6.075858 45 H 4.835812 5.446908 7.241078 6.598851 4.560833 46 H 5.817046 6.899471 8.476110 6.381091 4.040952 47 H 5.393126 7.007472 8.908413 7.555912 5.157713 48 H 6.714357 8.125951 9.937004 8.086132 5.700468 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474764 5.983506 4.537926 0.000000 45 H 4.538612 7.176633 6.087116 1.772035 0.000000 46 H 3.518032 6.436378 6.083098 4.762115 4.410769 47 H 4.911953 6.909864 6.006492 4.907700 4.852651 48 H 3.563815 5.172623 4.574438 4.424443 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729771 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 3126.4905528498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4480971977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3663 3567. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000031 0.000001767 0.000001076 2 9 0.000000366 0.000001782 0.000001211 3 9 -0.000001275 -0.000000597 -0.000000871 4 8 -0.000000482 -0.000000376 -0.000000265 5 7 0.000001351 0.000000098 -0.000000126 6 7 0.000002095 -0.000001607 -0.000000539 7 7 0.000001832 -0.000001108 -0.000000495 8 7 -0.000000214 0.000000445 -0.000000145 9 7 -0.000000189 -0.000002857 -0.000002018 10 6 0.000002105 -0.000001438 -0.000000037 11 6 0.000001794 -0.000000872 0.000000186 12 6 0.000000792 0.000000100 0.000000335 13 6 -0.000000036 0.000000478 0.000000328 14 6 -0.000000488 0.000000852 0.000000823 15 6 -0.000001648 0.000001659 0.000000399 16 6 -0.000000328 0.000001161 0.000001019 17 6 -0.000000007 0.000001278 0.000000776 18 6 0.000000024 0.000000486 0.000000207 19 6 -0.000000131 -0.000002811 -0.000001545 20 6 -0.000000061 -0.000000414 -0.000000225 21 6 0.000000358 -0.000000416 -0.000000235 22 6 0.000000457 -0.000001190 -0.000000591 23 6 -0.000000005 -0.000001642 -0.000000943 24 6 -0.000000661 -0.000001589 -0.000001431 25 6 -0.000000415 -0.000001153 -0.000000846 26 6 -0.000000128 0.000000521 0.000000185 27 6 -0.000000871 -0.000000148 -0.000000225 28 6 -0.000001520 0.000000254 0.000000328 29 6 -0.000000388 0.000000746 -0.000000019 30 6 -0.000000378 0.000001373 0.000001015 31 6 -0.000000019 0.000001412 0.000000774 32 1 0.000002288 -0.000002319 -0.000000970 33 1 0.000001829 0.000000001 0.000000517 34 1 -0.000000433 -0.000000303 -0.000000405 35 1 -0.000000311 0.000001738 0.000001002 36 1 0.000000442 0.000001380 0.000001059 37 1 0.000000866 0.000000040 0.000000285 38 1 0.000000812 -0.000001200 -0.000000494 39 1 -0.000000961 -0.000002230 -0.000001652 40 1 -0.000000944 -0.000000959 -0.000000799 41 1 -0.000001172 -0.000000483 -0.000000666 42 1 -0.000001023 0.000000869 0.000000346 43 1 -0.000000108 0.000001968 0.000001168 44 1 0.000001298 0.000000869 0.000000772 45 1 0.000001208 0.000000200 0.000000521 46 1 -0.000001969 0.000000785 0.000000070 47 1 -0.000001954 0.000001918 0.000000705 48 1 -0.000001829 0.000001534 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000653 RMS 0.000000121 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 DE= 9.55D-12 DEPred=-1.38D-11 R=-6.93D-01 Trust test=-6.93D-01 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00013 0.00175 0.00337 0.00389 0.00701 Eigenvalues --- 0.00745 0.00853 0.01162 0.01239 0.01423 Eigenvalues --- 0.01569 0.01683 0.01764 0.01847 0.01866 Eigenvalues --- 0.01919 0.01948 0.02029 0.02050 0.02121 Eigenvalues --- 0.02163 0.02188 0.02212 0.02245 0.02261 Eigenvalues --- 0.02315 0.02459 0.02684 0.02793 0.03007 Eigenvalues --- 0.03186 0.03480 0.03648 0.04054 0.04355 Eigenvalues --- 0.04867 0.05015 0.05076 0.05294 0.05534 Eigenvalues --- 0.05659 0.05869 0.06149 0.06703 0.07201 Eigenvalues --- 0.07622 0.08062 0.08748 0.08949 0.10324 Eigenvalues --- 0.11365 0.12039 0.12306 0.12919 0.13749 Eigenvalues --- 0.14259 0.14822 0.14896 0.15228 0.15425 Eigenvalues --- 0.15482 0.15693 0.15826 0.15934 0.16220 Eigenvalues --- 0.16640 0.17404 0.18580 0.18991 0.19467 Eigenvalues --- 0.19742 0.20441 0.21136 0.21716 0.22031 Eigenvalues --- 0.22210 0.22290 0.23032 0.23355 0.23994 Eigenvalues --- 0.24553 0.24744 0.25051 0.26267 0.27001 Eigenvalues --- 0.27520 0.28359 0.28969 0.30055 0.31240 Eigenvalues --- 0.31751 0.32675 0.32892 0.33261 0.33891 Eigenvalues --- 0.34250 0.34288 0.34621 0.34794 0.34873 Eigenvalues --- 0.35158 0.35382 0.35432 0.35616 0.35654 Eigenvalues --- 0.35758 0.35938 0.36040 0.36230 0.36539 Eigenvalues --- 0.37343 0.37638 0.38270 0.38750 0.39263 Eigenvalues --- 0.40139 0.40733 0.41993 0.43358 0.43896 Eigenvalues --- 0.44549 0.45586 0.46172 0.46839 0.47041 Eigenvalues --- 0.47698 0.48512 0.48829 0.49652 0.50172 Eigenvalues --- 0.50804 0.51463 0.52863 0.53858 0.58772 Eigenvalues --- 0.61295 0.65246 1.27303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 197 196 195 194 193 RFO step: Lambda=-1.04956724D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.19058 -0.05253 0.15539 0.66826 0.03829 Iteration 1 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.672873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927248 6.676615 2 9 0 -2.008225 10.811962 2.835791 3 9 0 2.410637 9.471194 -0.001273 4 8 0 1.072969 8.393581 4.469782 5 7 0 1.117564 11.168652 5.085055 6 7 0 2.150443 10.905434 5.917327 7 7 0 2.702103 12.547877 4.464189 8 7 0 -0.511190 7.358220 6.486003 9 7 0 3.789618 4.282777 11.979350 10 6 0 3.071524 11.757046 5.506397 11 6 0 1.466701 12.143137 4.227421 12 6 0 -0.104996 10.395911 5.144845 13 6 0 -0.064657 9.168951 4.192745 14 6 0 -1.365130 8.318999 4.371653 15 6 0 -1.373259 7.103720 3.433125 16 6 0 -1.499130 7.858968 5.799889 17 6 0 -2.209191 7.235605 8.040152 18 6 0 -0.890801 7.007283 7.765122 19 6 0 2.997904 4.745129 11.268980 20 6 0 0.109870 6.429485 8.681375 21 6 0 -0.108320 6.399037 10.064156 22 6 0 0.832870 5.844365 10.916440 23 6 0 2.017669 5.317005 10.389949 24 6 0 2.251542 5.349796 9.010913 25 6 0 1.300915 5.903291 8.167525 26 6 0 0.061703 9.652646 2.750727 27 6 0 1.187188 9.326284 1.996228 28 6 0 1.312087 9.800862 0.700737 29 6 0 0.351361 10.601336 0.105447 30 6 0 -0.777138 10.933125 0.846801 31 6 0 -0.900397 10.457876 2.141105 32 1 0 4.041863 11.814038 5.979010 33 1 0 0.798910 12.522174 3.467272 34 1 0 0.906308 7.948048 5.319920 35 1 0 -2.219952 8.956332 4.135337 36 1 0 -2.757673 7.021921 8.945367 37 1 0 -1.011571 6.826185 10.485615 38 1 0 0.658272 5.826248 11.985998 39 1 0 3.170424 4.941463 8.606024 40 1 0 1.475870 5.925061 7.098395 41 1 0 1.960860 8.706606 2.429082 42 1 0 0.483668 10.955179 -0.909703 43 1 0 -1.560766 11.556275 0.432860 44 1 0 -0.945938 11.045315 4.899811 45 1 0 -0.211076 10.061051 6.177040 46 1 0 -0.493688 6.482375 3.614207 47 1 0 -2.269521 6.501848 3.599614 48 1 0 -1.364712 7.426088 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649586 4.244083 4.789669 0.000000 5 N 5.471330 3.867424 5.515807 2.842810 0.000000 6 N 5.991645 5.176787 6.095455 3.092853 1.352332 7 N 7.660143 5.277524 5.430587 4.462318 2.190548 8 N 2.553209 5.243424 7.422027 2.765263 4.374344 9 N 9.348976 12.643176 13.128464 8.981788 10.103784 10 C 7.267301 5.816284 5.999693 4.047429 2.083673 11 C 6.607577 3.972879 5.090397 3.777954 1.344267 12 C 4.096394 3.021110 5.802244 2.419222 1.447535 13 C 4.035578 2.884140 4.879366 1.404329 2.488507 14 C 2.848835 2.997884 5.891218 2.441212 3.846197 15 C 3.717738 3.809336 5.631864 2.953376 5.045467 16 C 1.733372 4.214881 7.179069 2.944603 4.279262 17 C 1.718069 6.317918 9.539663 4.986083 5.938750 18 C 2.539663 6.326335 8.791316 4.078907 5.341655 19 C 8.191771 11.531975 12.235161 7.952715 9.112533 20 C 3.986147 7.606792 9.483348 4.745814 6.033960 21 C 4.704414 8.679447 10.821097 6.055631 7.003104 22 C 6.078719 9.901804 11.612049 6.936538 7.901528 23 C 6.760750 10.171906 11.197732 6.738409 7.949457 24 C 6.292543 9.279709 9.911141 5.592454 7.110369 25 C 4.975523 7.966984 8.982798 4.463945 6.104036 26 C 5.264982 2.373994 3.622695 2.358612 2.976945 27 C 6.429326 3.622536 2.346878 2.646025 3.597224 28 C 7.599620 4.074954 1.344734 4.030299 4.596839 29 C 7.843143 3.614801 2.351431 4.943917 5.070050 30 C 6.923259 2.342293 3.608099 4.795640 4.648458 31 C 5.599409 1.354713 4.065252 3.684863 3.639259 32 H 8.067298 6.891120 6.626733 4.774058 3.125253 33 H 6.766893 3.347178 4.892540 4.257395 2.133256 34 H 4.128519 4.781987 5.735684 0.974172 3.236060 35 H 2.848599 2.275304 6.230488 3.357361 4.115256 36 H 2.454012 7.228624 10.618509 6.048648 6.864026 37 H 4.432423 8.683291 11.343826 6.556850 7.249571 38 H 6.777508 10.756107 12.651129 7.953407 8.739294 39 H 7.115038 9.725057 9.756090 5.781430 7.442401 40 H 4.914908 7.361420 7.990878 3.628434 5.628248 41 H 6.571788 4.511271 2.587183 2.247396 3.718469 42 H 8.877326 4.500974 2.596280 5.987313 6.031958 43 H 7.362421 2.555053 4.506449 5.765061 5.382064 44 H 4.131503 2.333042 6.145329 3.360446 2.075468 45 H 3.541339 3.867499 6.737422 2.709974 2.045604 46 H 4.208554 4.652427 5.517231 2.615173 5.169208 47 H 3.467411 4.385063 6.609636 3.938031 5.954657 48 H 4.613145 3.475254 4.914437 3.347499 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471064 6.430048 0.000000 9 N 9.126587 11.223734 7.624445 0.000000 10 C 1.320036 1.359442 5.757181 9.913600 0.000000 11 C 2.203451 1.321397 5.648777 11.281561 2.088133 12 C 2.437899 3.601952 3.345335 9.962374 3.474721 13 C 3.300943 4.375589 2.955871 9.968017 4.273118 14 C 4.630120 5.868079 2.474426 10.036910 5.726404 15 C 5.748109 6.878263 3.182451 10.375499 6.760768 16 C 4.755431 6.435861 1.302892 8.885142 6.014318 17 C 6.081154 8.070226 2.305129 7.760295 7.399276 18 C 5.278171 7.382635 1.379640 6.862141 6.584991 19 C 8.204129 10.357391 6.482195 1.159830 9.076330 20 C 5.642519 7.870137 2.463315 5.387536 6.872757 21 C 6.527312 8.778743 3.726327 4.831195 7.719639 22 C 7.234746 9.490134 4.871039 3.508660 8.321054 23 C 7.159086 9.373825 5.079614 2.595309 8.150694 24 C 6.359686 8.525730 4.247543 3.509391 7.348935 25 C 5.550362 7.734891 2.868458 4.832156 6.669565 26 C 3.994955 4.276683 4.420960 11.309303 4.591430 27 C 4.335504 4.331796 5.188049 11.483568 4.666970 28 C 5.397752 4.862284 6.539124 12.798224 5.478744 29 C 6.091562 5.321056 7.209251 13.882917 6.156721 30 C 5.855061 5.272384 6.682161 13.748310 6.099416 31 C 4.875222 4.768944 5.351401 12.526737 5.365555 32 H 2.099246 2.151316 6.390747 9.632632 1.080819 33 H 3.231604 2.148638 6.123359 12.218325 3.147733 34 H 3.263572 5.011545 1.927939 8.129926 4.385362 35 H 5.106353 6.101964 3.316544 10.930947 6.141947 36 H 6.952720 8.968071 3.347874 7.718483 8.259992 37 H 6.892594 9.098720 4.065752 5.634855 8.110343 38 H 8.053166 10.292481 5.827909 3.491085 9.109521 39 H 6.621057 8.673618 4.887687 3.492363 7.487966 40 H 5.162759 7.232177 2.525346 5.645728 6.252409 41 H 4.127789 4.409814 4.938399 10.682801 4.473100 42 H 7.027727 6.028006 8.283980 14.885494 6.964648 43 H 6.654025 5.950373 7.440821 14.657824 6.873077 44 H 3.262282 3.969340 4.037287 10.875536 4.124864 45 H 2.521350 4.195804 2.736937 9.113771 3.755212 46 H 5.644399 6.908390 3.002436 9.651972 6.641782 47 H 6.655783 7.875214 3.486595 10.576267 7.731732 48 H 6.075152 6.861186 4.184990 11.331904 6.939178 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345451 1.553561 0.000000 14 C 4.760683 2.549378 1.563860 0.000000 15 C 5.838836 3.921351 2.560203 1.535514 0.000000 16 C 5.442694 2.967957 2.521246 1.506466 2.487531 17 C 7.220317 4.774722 4.810343 3.917150 4.684108 18 C 6.667094 4.355013 4.256431 3.668953 4.359846 19 C 10.327568 8.891814 8.889465 8.909642 9.277426 20 C 7.370517 5.318435 5.261458 4.931489 5.495306 21 C 8.339236 6.338346 6.492133 6.137622 6.787283 22 C 9.209737 7.409958 7.554238 7.334115 7.902720 23 C 9.212839 7.603427 7.588077 7.528292 7.942804 24 C 8.345493 6.779604 6.570043 6.589325 6.879473 25 C 7.381570 5.594355 5.322424 5.229921 5.568372 26 C 3.218258 2.512376 1.526219 2.538084 3.003633 27 C 3.604305 3.567581 2.533092 3.629270 3.682438 28 C 4.236468 4.702372 3.806423 4.779020 4.685254 29 C 4.540023 5.064188 4.350954 5.133802 5.126507 30 C 4.234092 4.383327 3.849062 4.427638 4.659267 31 C 3.577146 3.107886 2.563009 3.125079 3.625365 32 H 3.131745 4.461318 5.201032 6.635847 7.615259 33 H 1.080481 2.855222 3.537819 4.813280 5.837733 34 H 4.371084 2.654321 1.924553 2.489226 3.077224 35 H 4.873974 2.750369 2.166518 1.092136 2.154568 36 H 8.144398 5.732755 5.869370 4.953832 5.684022 37 H 8.577692 6.487576 6.781254 6.303493 7.067210 38 H 10.037538 8.262311 8.510646 8.263547 8.883169 39 H 8.598776 7.242868 6.914798 7.064623 7.216598 40 H 6.848872 5.128742 4.619399 4.608399 4.789674 41 H 3.909982 3.807477 2.725250 3.871180 3.833235 42 H 5.363547 6.108752 5.433806 6.185485 6.094429 43 H 4.889648 5.066410 4.698339 5.102188 5.372336 44 H 2.734620 1.090390 2.190283 2.808464 4.227285 45 H 3.309234 1.090326 2.180529 2.761522 4.198278 46 H 6.021909 4.220154 2.781450 2.169406 1.092019 47 H 6.795413 4.715573 3.510936 2.171637 1.092362 48 H 5.800454 4.242458 2.824761 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613746 5.702315 0.000000 20 C 3.596563 2.537526 1.474691 4.227706 0.000000 21 C 4.716961 3.034813 2.503557 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316494 5.202779 4.266844 1.435479 2.792227 24 C 5.538426 4.939310 3.764781 2.453884 2.420967 25 C 4.155793 3.756610 2.486834 3.720234 1.399825 26 C 3.866636 6.243162 5.748858 10.259904 6.750087 27 C 4.882331 7.241226 6.555604 10.499981 7.365002 28 C 6.138016 8.535043 7.909635 11.835969 8.746547 29 C 6.585709 8.991336 8.551655 12.881142 9.539875 30 C 5.874078 8.213813 7.955395 12.695040 9.080204 31 C 4.527637 6.847972 6.598200 11.452088 7.747496 32 H 6.810085 8.017857 7.115214 8.890619 7.194217 33 H 5.698033 7.609712 7.193098 11.233194 8.048758 34 H 2.454473 4.196852 3.177051 7.072819 3.773556 35 H 2.120030 4.267154 4.329062 9.790256 5.699078 36 H 3.489787 1.079773 2.208711 6.611326 2.939979 37 H 4.822902 2.753580 2.729188 4.584795 2.161084 38 H 6.859612 5.077236 4.648685 2.675222 3.403700 39 H 6.179884 5.875675 4.633388 2.675751 3.403951 40 H 3.778457 4.022947 2.686422 4.593757 2.150866 41 H 4.904320 7.144038 6.284345 9.742308 6.906708 42 H 7.650923 10.059156 9.629519 13.899871 10.611805 43 H 6.517582 8.772658 8.654724 13.586562 9.854593 44 H 3.356928 5.096218 4.951641 9.788388 6.059773 45 H 2.578855 3.930241 3.508494 8.030220 4.423006 46 H 2.771846 4.806173 4.202775 8.590971 5.103261 47 H 2.697497 4.501158 4.416762 9.468422 5.611687 48 H 3.440342 5.716545 5.412661 10.250096 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006317 9.043040 8.998961 7.905684 6.703358 27 C 8.679780 9.582249 9.339088 8.133334 7.057954 28 C 10.062980 10.965587 10.699703 9.473837 8.422832 29 C 10.818803 11.821092 11.682111 10.511741 9.379252 30 C 10.293925 11.396720 11.420307 10.344041 9.121980 31 C 8.937353 10.064551 10.148255 9.122579 7.868147 32 H 7.952023 8.385276 8.109574 7.360986 6.873087 33 H 9.046256 10.004219 10.065947 9.180692 8.133510 34 H 5.092806 5.979290 5.819167 4.709989 3.527831 35 H 6.793353 8.061478 8.385840 7.534760 6.162475 36 H 2.942575 4.261897 5.272328 5.281339 4.281181 37 H 1.084410 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157467 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240190 9.027737 8.652631 7.394131 6.420578 42 H 11.896825 12.887980 12.721018 11.531015 10.420437 43 H 11.021277 12.176242 12.283212 11.253314 9.998524 44 H 6.997139 8.149470 8.469836 7.717770 6.493590 45 H 5.341402 6.429011 6.724722 6.024222 4.851300 46 H 6.461988 7.449122 7.319540 6.159826 4.928350 47 H 6.817013 7.974526 8.117419 7.144886 5.828558 48 H 7.844306 8.946468 8.938418 7.825018 6.542906 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561933 5.495511 6.274131 7.041960 7.094952 33 H 3.048131 3.539555 3.914411 3.897665 3.446139 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758251 4.039957 4.998500 5.055463 4.099255 36 H 7.296792 8.316403 9.605175 10.031077 9.209062 37 H 8.304775 9.118921 10.487703 11.129117 10.479916 38 H 10.014362 10.598373 11.982577 12.807934 12.337841 39 H 8.132890 8.176141 9.463653 10.594390 10.568292 40 H 5.898896 6.138711 7.481890 8.487249 8.321008 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162253 1.083391 44 H 2.751986 3.992003 4.927429 4.986585 4.058075 45 H 3.461332 4.469252 5.690133 6.121477 5.430689 46 H 3.332368 3.678453 4.770900 5.476436 5.248624 47 H 4.010330 4.743113 5.667001 5.990328 5.425993 48 H 2.668835 3.205874 3.956873 4.271320 3.876156 31 32 33 34 35 31 C 0.000000 32 H 6.402704 0.000000 33 H 2.984576 4.162574 0.000000 34 H 4.434894 5.021154 4.936241 0.000000 35 H 2.823618 7.125724 4.719647 3.491902 0.000000 36 H 7.845588 8.831611 8.538829 5.237016 5.212244 37 H 9.101229 8.409837 9.218420 5.623276 6.806155 38 H 10.991057 9.131606 10.836231 7.000011 8.928297 39 H 9.423246 7.408973 9.460340 4.996424 8.072322 40 H 7.125151 6.520536 7.560769 2.753153 5.623826 41 H 3.366997 5.156423 4.121472 3.169296 4.522483 42 H 3.386795 7.800818 4.659696 6.930344 6.062786 43 H 2.135573 7.887691 3.963419 6.556609 4.571932 44 H 2.820924 5.160791 2.697735 3.633232 2.563471 45 H 4.113563 4.604310 3.797373 2.539288 3.069941 46 H 4.259114 7.388514 6.178315 2.649083 3.061377 47 H 4.433047 8.585712 6.758485 3.890609 2.512757 48 H 3.077181 7.833867 5.640290 3.743945 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726918 2.457519 0.000000 39 H 6.291725 4.957230 4.303252 0.000000 40 H 4.747346 4.297982 4.956500 2.472230 0.000000 41 H 8.219775 8.790850 10.066173 7.334437 5.456619 42 H 11.095009 12.212190 13.879320 11.572921 9.508743 43 H 9.718834 11.123544 13.085578 11.529983 9.239106 44 H 5.986369 7.000469 8.945737 8.242418 6.075848 45 H 4.835815 5.446923 7.241086 6.598840 4.560822 46 H 5.817045 6.899468 8.476107 6.381094 4.040956 47 H 5.393130 7.007471 8.908414 7.555922 5.157723 48 H 6.714358 8.125951 9.937003 8.086132 5.700468 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474766 5.983506 4.537923 0.000000 45 H 4.538614 7.176632 6.087114 1.772036 0.000000 46 H 3.518029 6.436378 6.083099 4.762114 4.410771 47 H 4.911947 6.909859 6.006488 4.907696 4.852654 48 H 3.563806 5.172617 4.574436 4.424438 4.755952 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729771 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 3126.4903043496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4478487032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000007 -0.000003 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3647 3506. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2408 74. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 0.000001817 0.000001129 2 9 0.000000460 0.000001852 0.000001091 3 9 -0.000001469 -0.000000384 -0.000000673 4 8 -0.000000600 -0.000000177 -0.000000287 5 7 0.000001356 -0.000000197 -0.000000005 6 7 0.000001674 -0.000001226 -0.000000245 7 7 0.000001864 -0.000001343 -0.000000484 8 7 -0.000000161 0.000000347 0.000000268 9 7 -0.000000224 -0.000003144 -0.000002048 10 6 0.000002049 -0.000001691 -0.000000528 11 6 0.000001971 -0.000000512 0.000000146 12 6 0.000001055 0.000000302 0.000000379 13 6 -0.000000209 0.000000260 0.000000262 14 6 -0.000000502 0.000001296 0.000000654 15 6 -0.000001692 0.000001412 0.000000432 16 6 -0.000000540 0.000001114 0.000000512 17 6 0.000000362 0.000001197 0.000000664 18 6 -0.000000054 0.000000389 0.000000408 19 6 -0.000000106 -0.000002408 -0.000001623 20 6 -0.000000058 -0.000000256 -0.000000171 21 6 0.000000474 -0.000000410 -0.000000304 22 6 0.000000574 -0.000001207 -0.000000612 23 6 -0.000000070 -0.000001823 -0.000000886 24 6 -0.000000669 -0.000001685 -0.000001256 25 6 -0.000000586 -0.000001148 -0.000000752 26 6 -0.000000403 0.000000494 0.000000227 27 6 -0.000000748 -0.000000068 -0.000000224 28 6 -0.000001104 0.000000155 -0.000000193 29 6 -0.000000763 0.000000732 0.000000266 30 6 -0.000000296 0.000001282 0.000000892 31 6 -0.000000126 0.000001418 0.000000783 32 1 0.000002315 -0.000002364 -0.000000922 33 1 0.000001787 -0.000000008 0.000000555 34 1 -0.000000434 -0.000000325 -0.000000319 35 1 -0.000000172 0.000001755 0.000001060 36 1 0.000000440 0.000001401 0.000000925 37 1 0.000000843 0.000000150 0.000000270 38 1 0.000000878 -0.000001121 -0.000000498 39 1 -0.000000964 -0.000002289 -0.000001669 40 1 -0.000000957 -0.000000971 -0.000000837 41 1 -0.000001026 -0.000000539 -0.000000559 42 1 -0.000000948 0.000000875 0.000000348 43 1 -0.000000094 0.000001937 0.000001175 44 1 0.000001363 0.000000769 0.000000856 45 1 0.000001211 0.000000169 0.000000568 46 1 -0.000001911 0.000000776 0.000000044 47 1 -0.000001931 0.000001897 0.000000703 48 1 -0.000001853 0.000001501 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000302 RMS 0.000000074 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 DE= -1.26D-10 DEPred=-1.67D-11 R= 7.50D+00 Trust test= 7.50D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00219 0.00320 0.00353 0.00532 Eigenvalues --- 0.00577 0.00645 0.01051 0.01208 0.01265 Eigenvalues --- 0.01488 0.01595 0.01628 0.01705 0.01848 Eigenvalues --- 0.01864 0.01936 0.01989 0.02060 0.02093 Eigenvalues --- 0.02162 0.02186 0.02215 0.02221 0.02243 Eigenvalues --- 0.02300 0.02492 0.02608 0.02665 0.02814 Eigenvalues --- 0.03103 0.03365 0.03491 0.04081 0.04284 Eigenvalues --- 0.04381 0.04893 0.05068 0.05232 0.05357 Eigenvalues --- 0.05487 0.05700 0.06065 0.06313 0.06996 Eigenvalues --- 0.07423 0.08033 0.08553 0.08670 0.09877 Eigenvalues --- 0.11334 0.11508 0.12447 0.13068 0.13438 Eigenvalues --- 0.13843 0.14483 0.14766 0.14931 0.15148 Eigenvalues --- 0.15514 0.15634 0.15779 0.15921 0.16126 Eigenvalues --- 0.16663 0.16903 0.17900 0.18422 0.19604 Eigenvalues --- 0.20241 0.20693 0.21217 0.21338 0.21532 Eigenvalues --- 0.22202 0.22517 0.22558 0.23287 0.23482 Eigenvalues --- 0.23776 0.24383 0.24844 0.26223 0.26418 Eigenvalues --- 0.27194 0.27522 0.28302 0.29679 0.30046 Eigenvalues --- 0.31493 0.32215 0.32860 0.32952 0.33513 Eigenvalues --- 0.34138 0.34521 0.34638 0.34664 0.34817 Eigenvalues --- 0.34905 0.35209 0.35389 0.35481 0.35605 Eigenvalues --- 0.35691 0.35941 0.36158 0.36321 0.36811 Eigenvalues --- 0.37383 0.37734 0.38295 0.38667 0.39490 Eigenvalues --- 0.40664 0.41174 0.41873 0.42632 0.43953 Eigenvalues --- 0.44064 0.44623 0.46262 0.46372 0.47065 Eigenvalues --- 0.47982 0.48398 0.48598 0.49637 0.49915 Eigenvalues --- 0.50015 0.50995 0.52410 0.53246 0.58072 Eigenvalues --- 0.61112 0.65412 1.26547 Eigenvalue 1 is 2.93D-06 Eigenvector: D29 D59 D70 D56 D21 1 0.20819 0.20144 -0.19887 0.18327 0.18155 A85 D74 D23 D57 D102 1 0.17285 -0.16708 -0.16645 0.14327 -0.13829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 198 197 196 195 194 RFO step: Lambda=-4.15237398D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.13660 0.25547 -0.26395 0.06744 0.80444 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.998688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927237 6.676612 2 9 0 -2.008225 10.811963 2.835791 3 9 0 2.410638 9.471198 -0.001271 4 8 0 1.072967 8.393581 4.469781 5 7 0 1.117565 11.168652 5.085056 6 7 0 2.150445 10.905433 5.917328 7 7 0 2.702105 12.547874 4.464188 8 7 0 -0.511189 7.358222 6.486004 9 7 0 3.789618 4.282780 11.979351 10 6 0 3.071525 11.757044 5.506397 11 6 0 1.466703 12.143136 4.227421 12 6 0 -0.104995 10.395911 5.144846 13 6 0 -0.064658 9.168952 4.192745 14 6 0 -1.365131 8.319000 4.371654 15 6 0 -1.373260 7.103722 3.433125 16 6 0 -1.499131 7.858967 5.799889 17 6 0 -2.209192 7.235596 8.040149 18 6 0 -0.890801 7.007281 7.765121 19 6 0 2.997904 4.745132 11.268981 20 6 0 0.109870 6.429485 8.681375 21 6 0 -0.108318 6.399043 10.064155 22 6 0 0.832872 5.844372 10.916441 23 6 0 2.017669 5.317007 10.389950 24 6 0 2.251540 5.349792 9.010914 25 6 0 1.300913 5.903286 8.167524 26 6 0 0.061703 9.652647 2.750727 27 6 0 1.187188 9.326286 1.996229 28 6 0 1.312087 9.800864 0.700738 29 6 0 0.351360 10.601336 0.105447 30 6 0 -0.777139 10.933124 0.846800 31 6 0 -0.900398 10.457877 2.141105 32 1 0 4.041866 11.814036 5.979009 33 1 0 0.798912 12.522174 3.467273 34 1 0 0.906307 7.948048 5.319920 35 1 0 -2.219953 8.956334 4.135337 36 1 0 -2.757675 7.021907 8.945363 37 1 0 -1.011567 6.826196 10.485614 38 1 0 0.658276 5.826260 11.985999 39 1 0 3.170421 4.941455 8.606025 40 1 0 1.475867 5.925052 7.098395 41 1 0 1.960861 8.706609 2.429084 42 1 0 0.483667 10.955178 -0.909703 43 1 0 -1.560768 11.556274 0.432860 44 1 0 -0.945937 11.045314 4.899813 45 1 0 -0.211075 10.061051 6.177041 46 1 0 -0.493688 6.482378 3.614207 47 1 0 -2.269522 6.501850 3.599613 48 1 0 -1.364712 7.426091 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903375 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649587 4.244084 4.789670 0.000000 5 N 5.471338 3.867427 5.515806 2.842810 0.000000 6 N 5.991654 5.176790 6.095454 3.092855 1.352332 7 N 7.660151 5.277526 5.430582 4.462317 2.190548 8 N 2.553210 5.243424 7.422027 2.765262 4.374342 9 N 9.348976 12.643177 13.128465 8.981788 10.103782 10 C 7.267310 5.816286 5.999690 4.047430 2.083674 11 C 6.607585 3.972881 5.090393 3.777953 1.344267 12 C 4.096402 3.021113 5.802244 2.419222 1.447535 13 C 4.035581 2.884141 4.879367 1.404329 2.488507 14 C 2.848836 2.997884 5.891220 2.441212 3.846198 15 C 3.717733 3.809336 5.631865 2.953374 5.045467 16 C 1.733372 4.214883 7.179070 2.944603 4.279263 17 C 1.718070 6.317922 9.539664 4.986083 5.938755 18 C 2.539664 6.326337 8.791316 4.078906 5.341656 19 C 8.191771 11.531977 12.235162 7.952715 9.112531 20 C 3.986148 7.606793 9.483349 4.745814 6.033959 21 C 4.704414 8.679445 10.821095 6.055629 7.003098 22 C 6.078720 9.901803 11.612048 6.936536 7.901522 23 C 6.760751 10.171907 11.197733 6.738410 7.949455 24 C 6.292543 9.279712 9.911144 5.592456 7.110372 25 C 4.975523 7.966988 8.982801 4.463948 6.104040 26 C 5.264984 2.373995 3.622695 2.358612 2.976946 27 C 6.429328 3.622536 2.346878 2.646025 3.597223 28 C 7.599622 4.074954 1.344734 4.030299 4.596839 29 C 7.843145 3.614801 2.351431 4.943917 5.070052 30 C 6.923261 2.342293 3.608099 4.795640 4.648461 31 C 5.599412 1.354713 4.065252 3.684863 3.639261 32 H 8.067307 6.891123 6.626729 4.774058 3.125253 33 H 6.766901 3.347180 4.892537 4.257394 2.133256 34 H 4.128520 4.781988 5.735685 0.974172 3.236059 35 H 2.848601 2.275304 6.230489 3.357360 4.115257 36 H 2.454012 7.228629 10.618510 6.048648 6.864033 37 H 4.432424 8.683287 11.343822 6.556845 7.249562 38 H 6.777508 10.756105 12.651127 7.953404 8.739286 39 H 7.115038 9.725063 9.756095 5.781435 7.442407 40 H 4.914908 7.361426 7.990883 3.628439 5.628255 41 H 6.571790 4.511271 2.587184 2.247396 3.718466 42 H 8.877328 4.500973 2.596279 5.987312 6.031960 43 H 7.362423 2.555052 4.506449 5.765061 5.382068 44 H 4.131510 2.333045 6.145329 3.360445 2.075468 45 H 3.541348 3.867502 6.737422 2.709973 2.045604 46 H 4.208549 4.652426 5.517231 2.615170 5.169207 47 H 3.467404 4.385063 6.609637 3.938029 5.954657 48 H 4.613142 3.475253 4.914438 3.347498 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471062 6.430046 0.000000 9 N 9.126585 11.223732 7.624445 0.000000 10 C 1.320036 1.359442 5.757179 9.913598 0.000000 11 C 2.203451 1.321397 5.648774 11.281558 2.088133 12 C 2.437899 3.601952 3.345332 9.962372 3.474721 13 C 3.300944 4.375588 2.955870 9.968017 4.273119 14 C 4.630121 5.868079 2.474426 10.036911 5.726405 15 C 5.748110 6.878261 3.182452 10.375501 6.760767 16 C 4.755434 6.435863 1.302892 8.885142 6.014320 17 C 6.081160 8.070232 2.305129 7.760294 7.399282 18 C 5.278173 7.382636 1.379639 6.862141 6.584992 19 C 8.204126 10.357389 6.482195 1.159830 9.076327 20 C 5.642518 7.870136 2.463315 5.387536 6.872756 21 C 6.527307 8.778738 3.726325 4.831196 7.719634 22 C 7.234741 9.490129 4.871039 3.508660 8.321048 23 C 7.159084 9.373823 5.079614 2.595309 8.150693 24 C 6.359689 8.525733 4.247545 3.509391 7.348939 25 C 5.550366 7.734895 2.868461 4.832155 6.669569 26 C 3.994957 4.276682 4.420959 11.309303 4.591431 27 C 4.335504 4.331793 5.188048 11.483568 4.666969 28 C 5.397753 4.862281 6.539123 12.798224 5.478743 29 C 6.091564 5.321056 7.209250 13.882917 6.156722 30 C 5.855063 5.272385 6.682160 13.748311 6.099418 31 C 4.875224 4.768944 5.351400 12.526738 5.365557 32 H 2.099246 2.151316 6.390745 9.632630 1.080819 33 H 3.231603 2.148637 6.123356 12.218323 3.147732 34 H 3.263572 5.011544 1.927937 8.129926 4.385362 35 H 5.106354 6.101963 3.316544 10.930947 6.141948 36 H 6.952727 8.968079 3.347873 7.718482 8.260000 37 H 6.892585 9.098711 4.065749 5.634856 8.110334 38 H 8.053157 10.292472 5.827908 3.491086 9.109513 39 H 6.621063 8.673624 4.887689 3.492362 7.487972 40 H 5.162768 7.232184 2.525350 5.645728 6.252417 41 H 4.127787 4.409808 4.938399 10.682801 4.473096 42 H 7.027730 6.028006 8.283979 14.885495 6.964649 43 H 6.654028 5.950375 7.440820 14.657825 6.873080 44 H 3.262282 3.969341 4.037283 10.875533 4.124865 45 H 2.521351 4.195805 2.736934 9.113768 3.755213 46 H 5.644398 6.908387 3.002437 9.651973 6.641780 47 H 6.655784 7.875213 3.486597 10.576269 7.731732 48 H 6.075152 6.861184 4.184991 11.331905 6.939178 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345450 1.553561 0.000000 14 C 4.760683 2.549377 1.563860 0.000000 15 C 5.838834 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967958 2.521246 1.506466 2.487531 17 C 7.220322 4.774726 4.810344 3.917150 4.684105 18 C 6.667095 4.355013 4.256430 3.668953 4.359845 19 C 10.327565 8.891812 8.889465 8.909643 9.277428 20 C 7.370516 5.318433 5.261457 4.931490 5.495307 21 C 8.339230 6.338341 6.492130 6.137621 6.787283 22 C 9.209732 7.409953 7.554236 7.334115 7.902721 23 C 9.212837 7.603426 7.588077 7.528293 7.942806 24 C 8.345495 6.779605 6.570046 6.589328 6.879475 25 C 7.381573 5.594357 5.322426 5.229923 5.568373 26 C 3.218258 2.512376 1.526219 2.538084 3.003631 27 C 3.604302 3.567580 2.533093 3.629270 3.682438 28 C 4.236466 4.702372 3.806423 4.779021 4.685253 29 C 4.540023 5.064189 4.350955 5.133802 5.126505 30 C 4.234094 4.383329 3.849062 4.427637 4.659265 31 C 3.577147 3.107887 2.563009 3.125078 3.625364 32 H 3.131745 4.461318 5.201032 6.635848 7.615258 33 H 1.080481 2.855222 3.537818 4.813279 5.837732 34 H 4.371082 2.654320 1.924552 2.489226 3.077224 35 H 4.873973 2.750369 2.166518 1.092136 2.154568 36 H 8.144405 5.732760 5.869371 4.953831 5.684018 37 H 8.577684 6.487568 6.781249 6.303490 7.067209 38 H 10.037530 8.262304 8.510642 8.263546 8.883170 39 H 8.598780 7.242872 6.914803 7.064626 7.216601 40 H 6.848879 5.128748 4.619405 4.608403 4.789675 41 H 3.909977 3.807475 2.725250 3.871181 3.833237 42 H 5.363548 6.108754 5.433806 6.185484 6.094427 43 H 4.889651 5.066412 4.698339 5.102187 5.372333 44 H 2.734622 1.090390 2.190282 2.808463 4.227283 45 H 3.309235 1.090326 2.180529 2.761523 4.198278 46 H 6.021906 4.220152 2.781448 2.169406 1.092019 47 H 6.795412 4.715573 3.510935 2.171637 1.092362 48 H 5.800453 4.242458 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034814 2.503557 3.719629 1.400220 22 C 5.972934 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453883 2.420967 25 C 4.155795 3.756609 2.486834 3.720233 1.399825 26 C 3.866636 6.243163 5.748858 10.259904 6.750087 27 C 4.882332 7.241226 6.555604 10.499981 7.365002 28 C 6.138017 8.535043 7.909635 11.835970 8.746547 29 C 6.585710 8.991337 8.551655 12.881143 9.539874 30 C 5.874078 8.213815 7.955396 12.695041 9.080204 31 C 4.527638 6.847974 6.598201 11.452089 7.747497 32 H 6.810088 8.017863 7.115215 8.890617 7.194217 33 H 5.698034 7.609717 7.193098 11.233192 8.048757 34 H 2.454473 4.196852 3.177050 7.072820 3.773555 35 H 2.120030 4.267155 4.329062 9.790257 5.699079 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822899 2.753582 2.729187 4.584796 2.161083 38 H 6.859612 5.077237 4.648685 2.675222 3.403700 39 H 6.179886 5.875673 4.633388 2.675751 3.403951 40 H 3.778460 4.022945 2.686422 4.593757 2.150866 41 H 4.904321 7.144038 6.284344 9.742308 6.906707 42 H 7.650923 10.059157 9.629518 13.899871 10.611805 43 H 6.517582 8.772660 8.654724 13.586563 9.854593 44 H 3.356928 5.096222 4.951641 9.788386 6.059771 45 H 2.578857 3.930246 3.508495 8.030218 4.423004 46 H 2.771844 4.806168 4.202774 8.590973 5.103261 47 H 2.697495 4.501153 4.416761 9.468423 5.611688 48 H 3.440342 5.716542 5.412661 10.250098 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006315 9.043038 8.998962 7.905687 6.703360 27 C 8.679777 9.582247 9.339089 8.133336 7.057957 28 C 10.062978 10.965586 10.699703 9.473839 8.422834 29 C 10.818801 11.821090 11.682112 10.511743 9.379255 30 C 10.293923 11.396719 11.420308 10.344044 9.121983 31 C 8.937351 10.064550 10.148256 9.122582 7.868150 32 H 7.952018 8.385271 8.109572 7.360989 6.873091 33 H 9.046251 10.004214 10.065945 9.180694 8.133513 34 H 5.092803 5.979288 5.819167 4.709991 3.527834 35 H 6.793351 8.061477 8.385840 7.534762 6.162477 36 H 2.942576 4.261897 5.272327 5.281335 4.281178 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240187 9.027735 8.652631 7.394133 6.420581 42 H 11.896823 12.887978 12.721018 11.531018 10.420440 43 H 11.021275 12.176240 12.283213 11.253316 9.998526 44 H 6.997134 8.149465 8.469833 7.717771 6.493591 45 H 5.341397 6.429006 6.724720 6.024223 4.851302 46 H 6.461988 7.449123 7.319542 6.159827 4.928351 47 H 6.817014 7.974528 8.117421 7.144887 5.828558 48 H 7.844306 8.946469 8.938420 7.825020 6.542907 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561933 5.495509 6.274129 7.041960 7.094954 33 H 3.048130 3.539552 3.914409 3.897666 3.446142 34 H 3.196837 3.609067 4.993439 5.876959 5.635022 35 H 2.758251 4.039958 4.998501 5.055462 4.099254 36 H 7.296793 8.316404 9.605176 10.031078 9.209064 37 H 8.304770 9.118917 10.487699 11.129112 10.479911 38 H 10.014359 10.598370 11.982574 12.807931 12.337837 39 H 8.132894 8.176146 9.463658 10.594394 10.568296 40 H 5.898902 6.138716 7.481895 8.487254 8.321013 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751986 3.992002 4.927430 4.986586 4.058077 45 H 3.461333 4.469252 5.690133 6.121479 5.430691 46 H 3.332366 3.678453 4.770899 5.476433 5.248622 47 H 4.010329 4.743114 5.667001 5.990326 5.425991 48 H 2.668834 3.205874 3.956873 4.271317 3.876153 31 32 33 34 35 31 C 0.000000 32 H 6.402705 0.000000 33 H 2.984577 4.162574 0.000000 34 H 4.434894 5.021154 4.936240 0.000000 35 H 2.823617 7.125724 4.719647 3.491902 0.000000 36 H 7.845590 8.831620 8.538836 5.237016 5.212245 37 H 9.101225 8.409829 9.218411 5.623272 6.806151 38 H 10.991054 9.131598 10.836223 7.000008 8.928295 39 H 9.423251 7.408980 9.460344 4.996428 8.072325 40 H 7.125156 6.520545 7.560776 2.753159 5.623830 41 H 3.366997 5.156418 4.121467 3.169296 4.522484 42 H 3.386794 7.800818 4.659697 6.930344 6.062786 43 H 2.135572 7.887694 3.963423 6.556609 4.571931 44 H 2.820926 5.160792 2.697736 3.633230 2.563470 45 H 4.113565 4.604311 3.797373 2.539287 3.069942 46 H 4.259112 7.388512 6.178312 2.649082 3.061377 47 H 4.433046 8.585712 6.758484 3.890608 2.512758 48 H 3.077179 7.833866 5.640288 3.743944 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726919 2.457520 0.000000 39 H 6.291721 4.957230 4.303252 0.000000 40 H 4.747343 4.297981 4.956500 2.472230 0.000000 41 H 8.219775 8.790846 10.066170 7.334441 5.456624 42 H 11.095010 12.212185 13.879317 11.572925 9.508747 43 H 9.718836 11.123539 13.085574 11.529987 9.239111 44 H 5.986374 7.000460 8.945729 8.242421 6.075853 45 H 4.835822 5.446914 7.241079 6.598843 4.560828 46 H 5.817040 6.899467 8.476109 6.381096 4.040956 47 H 5.393124 7.007471 8.908417 7.555922 5.157723 48 H 6.714355 8.125950 9.937004 8.086135 5.700470 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474764 5.983508 4.537925 0.000000 45 H 4.538612 7.176634 6.087116 1.772036 0.000000 46 H 3.518030 6.436376 6.083096 4.762111 4.410770 47 H 4.911949 6.909856 6.006485 4.907695 4.852654 48 H 3.563808 5.172615 4.574433 4.424437 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729771 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 3126.4901215920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4476659495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000010 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 3668 3518. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3668 3518. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000240 0.000001919 0.000001265 2 9 0.000000396 0.000001806 0.000001256 3 9 -0.000001515 -0.000000474 -0.000000637 4 8 -0.000000378 -0.000000325 -0.000000260 5 7 0.000001491 -0.000000250 -0.000000065 6 7 0.000001639 -0.000001279 -0.000000402 7 7 0.000001972 -0.000001261 -0.000000238 8 7 -0.000000310 0.000000254 0.000000035 9 7 -0.000000046 -0.000003086 -0.000001875 10 6 0.000002126 -0.000001755 -0.000000540 11 6 0.000001749 -0.000000556 0.000000153 12 6 0.000000950 0.000000300 0.000000454 13 6 0.000000031 0.000000433 0.000000258 14 6 -0.000000618 0.000001106 0.000000634 15 6 -0.000001636 0.000001386 0.000000402 16 6 -0.000000265 0.000001110 0.000000546 17 6 0.000000096 0.000001253 0.000000852 18 6 -0.000000058 0.000000417 0.000000291 19 6 -0.000000346 -0.000002517 -0.000001797 20 6 -0.000000029 -0.000000410 -0.000000338 21 6 0.000000482 -0.000000415 -0.000000068 22 6 0.000000479 -0.000001203 -0.000000646 23 6 0.000000024 -0.000001759 -0.000001091 24 6 -0.000000574 -0.000001663 -0.000001087 25 6 -0.000000618 -0.000000965 -0.000000774 26 6 -0.000000353 0.000000652 0.000000291 27 6 -0.000000895 -0.000000020 -0.000000220 28 6 -0.000001031 0.000000082 -0.000000127 29 6 -0.000000740 0.000000823 0.000000299 30 6 -0.000000312 0.000001380 0.000000767 31 6 -0.000000011 0.000001235 0.000000839 32 1 0.000002233 -0.000002328 -0.000000885 33 1 0.000001686 -0.000000010 0.000000400 34 1 -0.000000423 -0.000000303 -0.000000358 35 1 -0.000000255 0.000001760 0.000001076 36 1 0.000000405 0.000001411 0.000000985 37 1 0.000000858 0.000000041 0.000000284 38 1 0.000000806 -0.000001200 -0.000000550 39 1 -0.000000997 -0.000002202 -0.000001636 40 1 -0.000000945 -0.000000927 -0.000000840 41 1 -0.000001061 -0.000000556 -0.000000613 42 1 -0.000000947 0.000000885 0.000000308 43 1 -0.000000056 0.000001944 0.000001175 44 1 0.000001340 0.000000941 0.000000880 45 1 0.000001227 0.000000188 0.000000420 46 1 -0.000001986 0.000000780 0.000000003 47 1 -0.000001965 0.000001868 0.000000686 48 1 -0.000001862 0.000001489 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000203 RMS 0.000000050 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 184 185 186 187 188 189 190 191 193 195 196 197 198 199 DE= -4.05D-11 DEPred=-7.00D-12 R= 5.78D+00 Trust test= 5.78D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00104 0.00225 0.00262 0.00461 Eigenvalues --- 0.00624 0.00809 0.01116 0.01247 0.01481 Eigenvalues --- 0.01537 0.01650 0.01705 0.01809 0.01847 Eigenvalues --- 0.01933 0.02011 0.02037 0.02084 0.02127 Eigenvalues --- 0.02177 0.02185 0.02207 0.02253 0.02296 Eigenvalues --- 0.02337 0.02502 0.02617 0.02731 0.02789 Eigenvalues --- 0.03349 0.03528 0.03625 0.04202 0.04265 Eigenvalues --- 0.04614 0.04891 0.05013 0.05342 0.05580 Eigenvalues --- 0.05615 0.05883 0.06516 0.06731 0.06988 Eigenvalues --- 0.07664 0.07951 0.08457 0.08868 0.09336 Eigenvalues --- 0.11240 0.12089 0.13048 0.13570 0.13654 Eigenvalues --- 0.13877 0.14720 0.15011 0.15142 0.15421 Eigenvalues --- 0.15486 0.15646 0.15823 0.15923 0.16329 Eigenvalues --- 0.16762 0.17163 0.17526 0.19262 0.19568 Eigenvalues --- 0.20125 0.20598 0.21018 0.21276 0.21587 Eigenvalues --- 0.22006 0.22255 0.22584 0.23069 0.23577 Eigenvalues --- 0.24302 0.24908 0.25242 0.26054 0.26394 Eigenvalues --- 0.27562 0.28100 0.28748 0.29605 0.30100 Eigenvalues --- 0.31275 0.31987 0.32544 0.32977 0.33147 Eigenvalues --- 0.33790 0.34408 0.34624 0.34752 0.34958 Eigenvalues --- 0.35141 0.35363 0.35426 0.35581 0.35614 Eigenvalues --- 0.35666 0.35851 0.36205 0.36543 0.36642 Eigenvalues --- 0.37124 0.38109 0.38685 0.38774 0.40203 Eigenvalues --- 0.41517 0.41747 0.42448 0.43553 0.43928 Eigenvalues --- 0.44604 0.45317 0.46217 0.46724 0.46887 Eigenvalues --- 0.47145 0.48302 0.49477 0.49918 0.50087 Eigenvalues --- 0.50873 0.51749 0.52715 0.54224 0.58443 Eigenvalues --- 0.60847 0.66848 1.27233 Eigenvalue 1 is 4.15D-06 Eigenvector: D17 D18 D19 D76 D57 1 0.22151 0.21825 0.21142 -0.20585 0.16804 A85 D59 D63 D65 D14 1 -0.16612 0.16369 -0.16076 -0.15623 0.15113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 199 198 197 196 195 RFO step: Lambda=-2.23984284D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31213 0.28327 0.37380 -0.28267 0.31347 Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91366 A22 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0.00000 0.00000 0.00000 -1.06631 D52 -2.13121 0.00000 0.00000 0.00000 0.00000 -2.13121 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00678 0.00000 0.00000 0.00000 0.00000 1.00678 D55 3.10332 0.00000 0.00000 0.00000 0.00000 3.10333 D56 -1.08921 0.00000 0.00000 0.00000 0.00001 -1.08921 D57 -1.13180 0.00000 0.00000 0.00001 0.00001 -1.13180 D58 0.96474 0.00000 0.00000 0.00001 0.00001 0.96475 D59 3.05539 0.00000 0.00000 0.00001 0.00001 3.05540 D60 3.08473 0.00000 0.00000 0.00000 0.00000 3.08473 D61 -1.10190 0.00000 0.00000 0.00000 0.00000 -1.10190 D62 0.98874 0.00000 0.00000 0.00000 0.00000 0.98875 D63 2.36961 0.00000 -0.00001 -0.00001 -0.00001 2.36960 D64 -0.78746 0.00000 0.00000 -0.00001 -0.00001 -0.78747 D65 -1.76472 0.00000 -0.00001 -0.00001 -0.00001 -1.76473 D66 1.36139 0.00000 0.00000 -0.00001 -0.00001 1.36138 D67 0.30958 0.00000 -0.00001 0.00000 -0.00001 0.30957 D68 -2.84749 0.00000 0.00000 0.00000 -0.00001 -2.84750 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D71 3.10436 0.00000 0.00000 -0.00001 -0.00001 3.10435 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83205 0.00000 0.00000 0.00001 0.00001 2.83206 D74 -0.30738 0.00000 0.00000 0.00000 0.00001 -0.30737 D75 -0.32078 0.00000 0.00000 0.00000 0.00000 -0.32078 D76 2.82297 0.00000 0.00000 0.00000 0.00000 2.82297 D77 3.13245 0.00000 0.00000 -0.00001 -0.00001 3.13245 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02776 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 0.00001 0.00001 3.11168 D81 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13609 D82 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13919 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01596 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 -0.00001 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00001 0.00001 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 -0.00001 -0.00001 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 -0.00001 -0.00001 0.02704 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 -0.00001 0.00000 3.13830 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00001 0.00001 -3.14032 D120 0.00018 0.00000 0.00000 0.00001 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.029925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.927254 6.676618 2 9 0 -2.008227 10.811963 2.835789 3 9 0 2.410634 9.471201 -0.001278 4 8 0 1.072973 8.393586 4.469780 5 7 0 1.117561 11.168655 5.085051 6 7 0 2.150445 10.905434 5.917318 7 7 0 2.702091 12.547889 4.464189 8 7 0 -0.511183 7.358221 6.486000 9 7 0 3.789594 4.282749 11.979364 10 6 0 3.071520 11.757051 5.506390 11 6 0 1.466690 12.143147 4.227424 12 6 0 -0.104997 10.395910 5.144844 13 6 0 -0.064657 9.168951 4.192743 14 6 0 -1.365128 8.318995 4.371653 15 6 0 -1.373248 7.103716 3.433127 16 6 0 -1.499125 7.858969 5.799888 17 6 0 -2.209180 7.235616 8.040154 18 6 0 -0.890791 7.007292 7.765122 19 6 0 2.997889 4.745108 11.268989 20 6 0 0.109879 6.429490 8.681376 21 6 0 -0.108314 6.399051 10.064156 22 6 0 0.832867 5.844368 10.916444 23 6 0 2.017662 5.316996 10.389956 24 6 0 2.251538 5.349780 9.010919 25 6 0 1.300917 5.903280 8.167527 26 6 0 0.061701 9.652648 2.750725 27 6 0 1.187186 9.326287 1.996223 28 6 0 1.312083 9.800865 0.700732 29 6 0 0.351353 10.601337 0.105442 30 6 0 -0.777143 10.933123 0.846798 31 6 0 -0.900399 10.457877 2.141105 32 1 0 4.041863 11.814044 5.978996 33 1 0 0.798896 12.522189 3.467282 34 1 0 0.906312 7.948050 5.319918 35 1 0 -2.219950 8.956327 4.135333 36 1 0 -2.757658 7.021930 8.945372 37 1 0 -1.011563 6.826206 10.485612 38 1 0 0.658267 5.826253 11.986002 39 1 0 3.170417 4.941432 8.606035 40 1 0 1.475875 5.925045 7.098398 41 1 0 1.960862 8.706613 2.429077 42 1 0 0.483660 10.955182 -0.909706 43 1 0 -1.560775 11.556272 0.432861 44 1 0 -0.945941 11.045312 4.899812 45 1 0 -0.211075 10.061051 6.177041 46 1 0 -0.493675 6.482373 3.614217 47 1 0 -2.269509 6.501840 3.599610 48 1 0 -1.364694 7.426078 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903368 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649585 4.244086 4.789671 0.000000 5 N 5.471323 3.867423 5.515807 2.842807 0.000000 6 N 5.991638 5.176785 6.095450 3.092845 1.352332 7 N 7.660133 5.277520 5.430594 4.462319 2.190546 8 N 2.553210 5.243425 7.422026 2.765262 4.374342 9 N 9.348972 12.643192 13.128494 8.981807 10.103812 10 C 7.267293 5.816282 5.999691 4.047425 2.083673 11 C 6.607567 3.972876 5.090407 3.777956 1.344266 12 C 4.096386 3.021112 5.802246 2.419220 1.447536 13 C 4.035573 2.884143 4.879368 1.404329 2.488507 14 C 2.848834 2.997889 5.891220 2.441214 3.846198 15 C 3.717743 3.809344 5.631864 2.953373 5.045464 16 C 1.733372 4.214883 7.179069 2.944604 4.279259 17 C 1.718068 6.317915 9.539662 4.986080 5.938740 18 C 2.539663 6.326334 8.791315 4.078904 5.341647 19 C 8.191767 11.531989 12.235185 7.952731 9.112556 20 C 3.986147 7.606794 9.483351 4.745815 6.033958 21 C 4.704408 8.679444 10.821098 6.055629 7.003098 22 C 6.078714 9.901807 11.612059 6.936544 7.901533 23 C 6.760747 10.171915 11.197749 6.738421 7.949472 24 C 6.292543 9.279723 9.911161 5.592470 7.110390 25 C 4.975525 7.966996 8.982812 4.463957 6.104052 26 C 5.264978 2.373994 3.622696 2.358614 2.976944 27 C 6.429325 3.622536 2.346878 2.646027 3.597225 28 C 7.599619 4.074953 1.344735 4.030301 4.596840 29 C 7.843141 3.614800 2.351432 4.943920 5.070052 30 C 6.923256 2.342292 3.608099 4.795641 4.648458 31 C 5.599406 1.354713 4.065252 3.684864 3.639256 32 H 8.067293 6.891118 6.626726 4.774052 3.125253 33 H 6.766884 3.347177 4.892560 4.257403 2.133256 34 H 4.128517 4.781990 5.735686 0.974173 3.236060 35 H 2.848600 2.275307 6.230486 3.357361 4.115257 36 H 2.454013 7.228623 10.618508 6.048644 6.864017 37 H 4.432415 8.683282 11.343822 6.556844 7.249558 38 H 6.777502 10.756109 12.651139 7.953413 8.739298 39 H 7.115042 9.725082 9.756122 5.781457 7.442435 40 H 4.914914 7.361437 7.990894 3.628451 5.628267 41 H 6.571789 4.511272 2.587183 2.247398 3.718467 42 H 8.877324 4.500972 2.596280 5.987314 6.031957 43 H 7.362416 2.555049 4.506449 5.765061 5.382063 44 H 4.131492 2.333043 6.145332 3.360445 2.075469 45 H 3.541331 3.867503 6.737426 2.709973 2.045605 46 H 4.208554 4.652436 5.517237 2.615169 5.169204 47 H 3.467424 4.385071 6.609632 3.938030 5.954657 48 H 4.613154 3.475268 4.914430 3.347493 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471060 6.430047 0.000000 9 N 9.126619 11.223773 7.624451 0.000000 10 C 1.320035 1.359444 5.757178 9.913638 0.000000 11 C 2.203451 1.321396 5.648775 11.281592 2.088134 12 C 2.437899 3.601951 3.345331 9.962391 3.474721 13 C 3.300940 4.375591 2.955868 9.968033 4.273118 14 C 4.630118 5.868081 2.474424 10.036918 5.726404 15 C 5.748102 6.878263 3.182446 10.375498 6.760763 16 C 4.755428 6.435859 1.302892 8.885146 6.014314 17 C 6.081145 8.070214 2.305129 7.760289 7.399265 18 C 5.278163 7.382627 1.379640 6.862140 6.584982 19 C 8.204155 10.357423 6.482201 1.159830 9.076360 20 C 5.642517 7.870136 2.463317 5.387535 6.872754 21 C 6.527307 8.778737 3.726327 4.831194 7.719633 22 C 7.234753 9.490142 4.871043 3.508659 8.321062 23 C 7.159103 9.373845 5.079618 2.595309 8.150714 24 C 6.359707 8.525757 4.247550 3.509393 7.348960 25 C 5.550376 7.734910 2.868465 4.832156 6.669581 26 C 3.994951 4.276685 4.420958 11.309323 4.591428 27 C 4.335500 4.331803 5.188048 11.483593 4.666970 28 C 5.397749 4.862291 6.539123 12.798250 5.478744 29 C 6.091560 5.321062 7.209250 13.882942 6.156722 30 C 5.855058 5.272386 6.682159 13.748330 6.099415 31 C 4.875217 4.768941 5.351399 12.526755 5.365551 32 H 2.099247 2.151316 6.390746 9.632676 1.080819 33 H 3.231603 2.148635 6.123360 12.218355 3.147733 34 H 3.263568 5.011548 1.927936 8.129943 4.385361 35 H 5.106353 6.101963 3.316544 10.930955 6.141946 36 H 6.952711 8.968059 3.347873 7.718467 8.259981 37 H 6.892583 9.098705 4.065749 5.634854 8.110330 38 H 8.053173 10.292487 5.827912 3.491083 9.109529 39 H 6.621092 8.673662 4.887698 3.492362 7.488006 40 H 5.162777 7.232201 2.525356 5.645730 6.252428 41 H 4.127781 4.409819 4.938399 10.682828 4.473096 42 H 7.027724 6.028009 8.283979 14.885519 6.964647 43 H 6.654022 5.950372 7.440818 14.657842 6.873076 44 H 3.262283 3.969338 4.037282 10.875551 4.124865 45 H 2.521351 4.195803 2.736935 9.113785 3.755212 46 H 5.644388 6.908390 3.002425 9.651965 6.641774 47 H 6.655780 7.875215 3.486595 10.576264 7.731730 48 H 6.075143 6.861186 4.184986 11.331902 6.939171 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345455 1.553561 0.000000 14 C 4.760686 2.549378 1.563860 0.000000 15 C 5.838837 3.921349 2.560200 1.535513 0.000000 16 C 5.442691 2.967953 2.521243 1.506465 2.487532 17 C 7.220304 4.774711 4.810336 3.917147 4.684110 18 C 6.667086 4.355004 4.256425 3.668950 4.359845 19 C 10.327594 8.891828 8.889478 8.909648 9.277424 20 C 7.370515 5.318431 5.261456 4.931489 5.495304 21 C 8.339228 6.338337 6.492129 6.137619 6.787279 22 C 9.209741 7.409959 7.554240 7.334116 7.902717 23 C 9.212855 7.603436 7.588086 7.528296 7.942802 24 C 8.345517 6.779618 6.570056 6.589333 6.879472 25 C 7.381587 5.594366 5.322434 5.229927 5.568371 26 C 3.218263 2.512376 1.526220 2.538085 3.003632 27 C 3.604314 3.567583 2.533094 3.629271 3.682436 28 C 4.236477 4.702374 3.806424 4.779022 4.685253 29 C 4.540032 5.064191 4.350957 5.133804 5.126508 30 C 4.234096 4.383329 3.849063 4.427639 4.659270 31 C 3.577146 3.107886 2.563009 3.125081 3.625370 32 H 3.131746 4.461319 5.201031 6.635847 7.615252 33 H 1.080481 2.855224 3.537828 4.813286 5.837742 34 H 4.371088 2.654321 1.924552 2.489226 3.077219 35 H 4.873973 2.750370 2.166516 1.092135 2.154568 36 H 8.144386 5.732745 5.869364 4.953830 5.684024 37 H 8.577676 6.487561 6.781245 6.303485 7.067204 38 H 10.037541 8.262310 8.510648 8.263547 8.883166 39 H 8.598815 7.242893 6.914821 7.064637 7.216602 40 H 6.848895 5.128758 4.619414 4.608409 4.789674 41 H 3.909989 3.807478 2.725252 3.871182 3.833234 42 H 5.363554 6.108755 5.433807 6.185487 6.094432 43 H 4.889650 5.066411 4.698339 5.102188 5.372338 44 H 2.734619 1.090390 2.190283 2.808464 4.227284 45 H 3.309233 1.090327 2.180531 2.761525 4.198279 46 H 6.021911 4.220149 2.781447 2.169405 1.092020 47 H 6.795416 4.715574 3.510934 2.171637 1.092362 48 H 5.800457 4.242459 2.824758 2.173956 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226560 1.365989 0.000000 19 C 7.735006 6.613741 5.702314 0.000000 20 C 3.596564 2.537525 1.474691 4.227705 0.000000 21 C 4.716958 3.034808 2.503554 3.719629 1.400220 22 C 5.972935 4.411651 3.775476 2.453565 2.420870 23 C 6.316497 5.202774 4.266843 1.435479 2.792226 24 C 5.538432 4.939308 3.764782 2.453884 2.420967 25 C 4.155799 3.756611 2.486836 3.720234 1.399825 26 C 3.866634 6.243157 5.748855 10.259921 6.750088 27 C 4.882331 7.241223 6.555602 10.500002 7.365004 28 C 6.138016 8.535040 7.909633 11.835990 8.746549 29 C 6.585709 8.991333 8.551653 12.881162 9.539876 30 C 5.874077 8.213809 7.955392 12.695056 9.080205 31 C 4.527636 6.847967 6.598197 11.452102 7.747496 32 H 6.810084 8.017849 7.115207 8.890656 7.194218 33 H 5.698032 7.609700 7.193091 11.233218 8.048757 34 H 2.454473 4.196849 3.177047 7.072834 3.773556 35 H 2.120030 4.267153 4.329061 9.790263 5.699079 36 H 3.489786 1.079773 2.208710 6.611311 2.939974 37 H 4.822896 2.753573 2.729184 4.584796 2.161084 38 H 6.859612 5.077230 4.648684 2.675222 3.403701 39 H 6.179895 5.875675 4.633391 2.675749 3.403952 40 H 3.778467 4.022951 2.686426 4.593757 2.150867 41 H 4.904322 7.144037 6.284344 9.742329 6.906711 42 H 7.650923 10.059153 9.629517 13.899891 10.611807 43 H 6.517579 8.772652 8.654719 13.586576 9.854591 44 H 3.356922 5.096205 4.951631 9.788400 6.059768 45 H 2.578853 3.930229 3.508484 8.030233 4.423001 46 H 2.771841 4.806168 4.202767 8.590963 5.103251 47 H 2.697502 4.501167 4.416768 9.468419 5.611690 48 H 3.440344 5.716548 5.412660 10.250093 6.538715 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407646 1.399661 0.000000 24 C 2.789118 2.426577 1.399112 0.000000 25 C 2.414316 2.789102 2.407621 1.386129 0.000000 26 C 8.006315 9.043045 8.998973 7.905700 6.703369 27 C 8.679779 9.582257 9.339103 8.133352 7.057967 28 C 10.062980 10.965595 10.699718 9.473855 8.422844 29 C 10.818802 11.821098 11.682125 10.511759 9.379265 30 C 10.293922 11.396724 11.420318 10.344056 9.121991 31 C 8.937349 10.064554 10.148264 9.122593 7.868158 32 H 7.952021 8.385289 8.109598 7.361014 6.873105 33 H 9.046248 10.004222 10.065963 9.180716 8.133528 34 H 5.092805 5.979296 5.819177 4.710003 3.527843 35 H 6.793350 8.061479 8.385844 7.534768 6.162482 36 H 2.942564 4.261883 5.272314 5.281329 4.281175 37 H 1.084411 2.133435 3.385715 3.873291 3.401893 38 H 2.146913 1.083867 2.157466 3.408322 3.872943 39 H 3.873092 3.408434 2.156911 1.083982 2.147666 40 H 3.395594 3.872654 3.390813 2.142503 1.083569 41 H 8.240191 9.027747 8.652648 7.394150 6.420592 42 H 11.896823 12.887986 12.721032 11.531033 10.420450 43 H 11.021271 12.176243 12.283221 11.253327 9.998533 44 H 6.997129 8.149469 8.469842 7.717782 6.493599 45 H 5.341392 6.429011 6.724729 6.024235 4.851311 46 H 6.461978 7.449113 7.319532 6.159818 4.928341 47 H 6.817014 7.974526 8.117418 7.144884 5.828557 48 H 7.844301 8.946465 8.938416 7.825015 6.542903 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405804 1.385323 0.000000 29 C 2.825142 2.428872 1.384965 0.000000 30 C 2.442992 2.785981 2.380800 1.390394 0.000000 31 C 1.394872 2.378970 2.720554 2.394031 1.384298 32 H 5.561929 5.495507 6.274126 7.041957 7.094949 33 H 3.048143 3.539573 3.914430 3.897683 3.446152 34 H 3.196838 3.609068 4.993440 5.876961 5.635023 35 H 2.758248 4.039955 4.998497 5.055460 4.099253 36 H 7.296788 8.316401 9.605173 10.031075 9.209059 37 H 8.304767 9.118916 10.487697 11.129109 10.479907 38 H 10.014366 10.598381 11.982584 12.807940 12.337843 39 H 8.132916 8.176171 9.463683 10.594419 10.568318 40 H 5.898913 6.138727 7.481907 8.487266 8.321023 41 H 2.145985 1.081634 2.146038 3.402907 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410089 3.868879 3.377354 2.162253 1.083391 44 H 2.751986 3.992005 4.927432 4.986588 4.058078 45 H 3.461335 4.469256 5.690137 6.121482 5.430693 46 H 3.332372 3.678456 4.770905 5.476443 5.248631 47 H 4.010329 4.743109 5.666997 5.990325 5.425993 48 H 2.668834 3.205866 3.956868 4.271319 3.876160 31 32 33 34 35 31 C 0.000000 32 H 6.402699 0.000000 33 H 2.984582 4.162573 0.000000 34 H 4.434895 5.021153 4.936249 0.000000 35 H 2.823617 7.125724 4.719650 3.491902 0.000000 36 H 7.845584 8.831604 8.538817 5.237012 5.212245 37 H 9.101219 8.409829 9.218403 5.623271 6.806149 38 H 10.991059 9.131619 10.836232 7.000016 8.928298 39 H 9.423270 7.409017 9.460379 4.996447 8.072336 40 H 7.125166 6.520556 7.560794 2.753169 5.623837 41 H 3.366997 5.156415 4.121487 3.169298 4.522482 42 H 3.386795 7.800812 4.659711 6.930346 6.062784 43 H 2.135572 7.887688 3.963427 6.556608 4.571928 44 H 2.820925 5.160793 2.697734 3.633231 2.563471 45 H 4.113565 4.604312 3.797372 2.539289 3.069945 46 H 4.259121 7.388504 6.178325 2.649073 3.061377 47 H 4.433050 8.585709 6.758493 3.890607 2.512760 48 H 3.077189 7.833858 5.640302 3.743937 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336556 0.000000 38 H 4.726904 2.457521 0.000000 39 H 6.291716 4.957231 4.303253 0.000000 40 H 4.747344 4.297983 4.956503 2.472233 0.000000 41 H 8.219774 8.790847 10.066183 7.334468 5.456637 42 H 11.095007 12.212183 13.879326 11.572950 9.508759 43 H 9.718829 11.123532 13.085577 11.530007 9.239120 44 H 5.986358 7.000452 8.945734 8.242441 6.075862 45 H 4.835804 5.446907 7.241084 6.598863 4.560838 46 H 5.817040 6.899457 8.476099 6.381091 4.040948 47 H 5.393140 7.007472 8.908415 7.555922 5.157723 48 H 6.714363 8.125946 9.937000 8.086134 5.700466 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474767 5.983509 4.537924 0.000000 45 H 4.538616 7.176636 6.087116 1.772036 0.000000 46 H 3.518032 6.436387 6.083106 4.762111 4.410767 47 H 4.911945 6.909857 6.006487 4.907697 4.852657 48 H 3.563798 5.172619 4.574443 4.424442 4.755955 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319500 0.0729769 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 3126.4900007158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475450825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000020 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3665 3575. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000217 0.000002045 0.000000830 2 9 0.000000317 0.000001854 0.000001553 3 9 -0.000001947 -0.000000321 -0.000000503 4 8 -0.000000945 -0.000000790 -0.000000298 5 7 0.000000085 -0.000001551 0.000001436 6 7 0.000001431 -0.000001493 -0.000000402 7 7 0.000002975 -0.000001769 0.000000231 8 7 -0.000000186 0.000000632 0.000001143 9 7 0.000000177 -0.000003324 -0.000001956 10 6 0.000002244 -0.000000369 -0.000001627 11 6 0.000002611 0.000000122 -0.000000253 12 6 0.000000775 0.000000522 0.000000526 13 6 0.000000429 0.000001358 0.000000244 14 6 0.000000392 0.000001486 -0.000000105 15 6 -0.000001096 0.000000660 0.000000322 16 6 -0.000000712 0.000000748 0.000000451 17 6 0.000001213 0.000000613 0.000001468 18 6 -0.000000412 -0.000000162 -0.000000182 19 6 -0.000000618 -0.000001909 -0.000001605 20 6 -0.000000516 -0.000000335 -0.000000274 21 6 0.000000249 -0.000001008 0.000000158 22 6 0.000000876 -0.000000839 -0.000000932 23 6 0.000000375 -0.000002508 -0.000001791 24 6 -0.000000832 -0.000001968 -0.000000106 25 6 -0.000000479 -0.000000367 -0.000000773 26 6 0.000000993 -0.000000259 0.000000479 27 6 -0.000001339 0.000000264 0.000000606 28 6 -0.000000642 0.000000056 -0.000000431 29 6 -0.000000001 0.000000574 0.000000486 30 6 -0.000000834 0.000001609 0.000001477 31 6 -0.000000700 0.000001371 -0.000000218 32 1 0.000002030 -0.000002451 -0.000000778 33 1 0.000001262 -0.000000033 0.000000130 34 1 -0.000000308 -0.000000127 -0.000000664 35 1 -0.000000626 0.000001887 0.000001007 36 1 0.000000251 0.000001679 0.000000704 37 1 0.000001151 0.000000225 0.000000124 38 1 0.000000767 -0.000001070 -0.000000585 39 1 -0.000001125 -0.000001946 -0.000001763 40 1 -0.000001160 -0.000001032 -0.000000762 41 1 -0.000001354 -0.000000569 -0.000000748 42 1 -0.000001030 0.000000789 0.000000037 43 1 -0.000000027 0.000002003 0.000001067 44 1 0.000001577 0.000000838 0.000000900 45 1 0.000001402 0.000000242 -0.000000172 46 1 -0.000002371 0.000001036 -0.000000141 47 1 -0.000002241 0.000001832 0.000000906 48 1 -0.000001863 0.000001755 0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001195 RMS 0.000000276 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= 2.46D-10 DEPred=-1.03D-11 R=-2.38D+01 Trust test=-2.38D+01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00002 0.00275 0.00393 0.00401 0.00513 Eigenvalues --- 0.00736 0.00806 0.00934 0.01049 0.01229 Eigenvalues --- 0.01566 0.01637 0.01722 0.01797 0.01889 Eigenvalues --- 0.01934 0.02004 0.02066 0.02125 0.02155 Eigenvalues --- 0.02189 0.02210 0.02232 0.02240 0.02364 Eigenvalues --- 0.02396 0.02462 0.02613 0.02730 0.02890 Eigenvalues --- 0.03013 0.03154 0.03762 0.04248 0.04425 Eigenvalues --- 0.04669 0.04883 0.05212 0.05291 0.05557 Eigenvalues --- 0.05656 0.05762 0.06121 0.06154 0.07020 Eigenvalues --- 0.07782 0.08378 0.08458 0.09115 0.10720 Eigenvalues --- 0.10888 0.11431 0.11879 0.13330 0.13769 Eigenvalues --- 0.14310 0.14795 0.15087 0.15238 0.15317 Eigenvalues --- 0.15450 0.15791 0.15884 0.15959 0.16247 Eigenvalues --- 0.16524 0.17558 0.19164 0.19605 0.19764 Eigenvalues --- 0.19906 0.20804 0.21131 0.21631 0.21906 Eigenvalues --- 0.21956 0.22668 0.22989 0.23075 0.23635 Eigenvalues --- 0.23914 0.24784 0.26188 0.26834 0.27312 Eigenvalues --- 0.27568 0.27810 0.27997 0.29294 0.30088 Eigenvalues --- 0.31513 0.31942 0.32761 0.33489 0.33710 Eigenvalues --- 0.34067 0.34235 0.34400 0.34747 0.34980 Eigenvalues --- 0.35141 0.35360 0.35452 0.35607 0.35641 Eigenvalues --- 0.35706 0.36023 0.36305 0.36390 0.36481 Eigenvalues --- 0.37390 0.37807 0.38478 0.39339 0.40043 Eigenvalues --- 0.40686 0.41291 0.41745 0.43014 0.44004 Eigenvalues --- 0.44494 0.45381 0.45915 0.46219 0.46622 Eigenvalues --- 0.47374 0.48189 0.49137 0.49357 0.49731 Eigenvalues --- 0.50420 0.51449 0.52974 0.54295 0.58143 Eigenvalues --- 0.60943 0.65512 1.26660 Eigenvalue 1 is 2.30D-05 Eigenvector: D62 D60 D56 D54 D61 1 -0.24764 -0.24156 -0.24029 -0.23421 -0.22016 D55 D59 D107 D105 D57 1 -0.21281 -0.19073 0.19014 0.18718 -0.18465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 200 199 198 197 196 RFO step: Lambda=-4.02711118D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05785 0.15949 0.63206 0.23772 -0.08712 Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 -0.00001 2.63377 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00000 0.00000 0.00001 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24717 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09835 A60 2.08798 0.00000 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0.00000 0.00000 0.00000 0.00001 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00001 0.00000 0.00001 0.00049 D91 0.00616 0.00000 0.00000 0.00001 0.00000 0.00617 D92 -3.13145 0.00000 0.00000 0.00000 0.00001 -3.13144 D93 3.14148 0.00000 0.00001 -0.00001 0.00000 3.14148 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00300 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 -0.00001 0.00000 -0.00001 3.14061 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00001 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00001 0.00001 -3.10954 D102 0.02704 0.00000 0.00001 0.00000 0.00001 0.02705 D103 0.00171 0.00000 0.00000 0.00001 0.00001 0.00172 D104 3.13830 0.00000 0.00001 0.00000 0.00001 3.13831 D105 -0.02230 0.00000 0.00000 -0.00001 -0.00001 -0.02231 D106 3.10857 0.00000 0.00000 -0.00001 -0.00001 3.10856 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 -0.00001 0.00000 -0.00038 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00001 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 -0.00001 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00001 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00001 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.463501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992870 7.927254 6.676620 2 9 0 -2.008230 10.811943 2.835785 3 9 0 2.410656 9.471205 -0.001253 4 8 0 1.072970 8.393584 4.469786 5 7 0 1.117551 11.168665 5.085046 6 7 0 2.150439 10.905444 5.917309 7 7 0 2.702086 12.547889 4.464170 8 7 0 -0.511189 7.358220 6.486008 9 7 0 3.789611 4.282755 11.979350 10 6 0 3.071517 11.757056 5.506373 11 6 0 1.466684 12.143150 4.227410 12 6 0 -0.105004 10.395914 5.144842 13 6 0 -0.064656 9.168951 4.192747 14 6 0 -1.365128 8.318997 4.371657 15 6 0 -1.373259 7.103718 3.433129 16 6 0 -1.499128 7.858969 5.799894 17 6 0 -2.209188 7.235610 8.040159 18 6 0 -0.890800 7.007284 7.765127 19 6 0 2.997899 4.745108 11.268978 20 6 0 0.109870 6.429481 8.681376 21 6 0 -0.108313 6.399044 10.064157 22 6 0 0.832875 5.844367 10.916441 23 6 0 2.017668 5.316993 10.389947 24 6 0 2.251535 5.349779 9.010909 25 6 0 1.300908 5.903277 8.167523 26 6 0 0.061706 9.652644 2.750730 27 6 0 1.187193 9.326284 1.996236 28 6 0 1.312101 9.800868 0.700749 29 6 0 0.351376 10.601342 0.105454 30 6 0 -0.777130 10.933122 0.846803 31 6 0 -0.900394 10.457871 2.141106 32 1 0 4.041859 11.814051 5.978981 33 1 0 0.798890 12.522186 3.467263 34 1 0 0.906309 7.948052 5.319924 35 1 0 -2.219952 8.956330 4.135342 36 1 0 -2.757670 7.021932 8.945376 37 1 0 -1.011556 6.826204 10.485621 38 1 0 0.658283 5.826257 11.986000 39 1 0 3.170413 4.941436 8.606018 40 1 0 1.475861 5.925040 7.098393 41 1 0 1.960863 8.706607 2.429093 42 1 0 0.483687 10.955189 -0.909693 43 1 0 -1.560760 11.556270 0.432859 44 1 0 -0.945949 11.045313 4.899807 45 1 0 -0.211078 10.061053 6.177037 46 1 0 -0.493693 6.482367 3.614218 47 1 0 -2.269526 6.501850 3.599612 48 1 0 -1.364702 7.426083 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903363 0.000000 3 F 8.727880 5.419679 0.000000 4 O 4.649585 4.244081 4.789662 0.000000 5 N 5.471327 3.867420 5.515789 2.842816 0.000000 6 N 5.991644 5.176782 6.095419 3.092847 1.352333 7 N 7.660139 5.277521 5.430554 4.462320 2.190547 8 N 2.553209 5.243421 7.422024 2.765265 4.374354 9 N 9.348976 12.643182 13.128457 8.981793 10.103815 10 C 7.267300 5.816280 5.999650 4.047424 2.083675 11 C 6.607574 3.972878 5.090380 3.777963 1.344267 12 C 4.096389 3.021108 5.802235 2.419225 1.447536 13 C 4.035576 2.884138 4.879361 1.404329 2.488507 14 C 2.848835 2.997877 5.891221 2.441212 3.846196 15 C 3.717739 3.809323 5.631874 2.953380 5.045469 16 C 1.733372 4.214876 7.179069 2.944604 4.279264 17 C 1.718070 6.317915 9.539662 4.986084 5.938755 18 C 2.539663 6.326333 8.791313 4.078908 5.341666 19 C 8.191771 11.531980 12.235153 7.952719 9.112563 20 C 3.986147 7.606790 9.483341 4.745814 6.033977 21 C 4.704413 8.679444 10.821085 6.055626 7.003112 22 C 6.078719 9.901802 11.612036 6.936534 7.901541 23 C 6.760750 10.171907 11.197721 6.738410 7.949481 24 C 6.292541 9.279709 9.911133 5.592456 7.110398 25 C 4.975520 7.966984 8.982792 4.463949 6.104064 26 C 5.264981 2.373994 3.622692 2.358610 2.976937 27 C 6.429324 3.622534 2.346877 2.646021 3.597216 28 C 7.599621 4.074954 1.344734 4.030294 4.596822 29 C 7.843147 3.614803 2.351431 4.943914 5.070030 30 C 6.923259 2.342294 3.608100 4.795637 4.648440 31 C 5.599408 1.354713 4.065251 3.684861 3.639246 32 H 8.067298 6.891116 6.626685 4.774052 3.125255 33 H 6.766891 3.347181 4.892533 4.257408 2.133257 34 H 4.128517 4.781983 5.735677 0.974171 3.236069 35 H 2.848596 2.275296 6.230493 3.357361 4.115251 36 H 2.454013 7.228620 10.618508 6.048648 6.864028 37 H 4.432426 8.683286 11.343813 6.556844 7.249571 38 H 6.777508 10.756105 12.651115 7.953402 8.739303 39 H 7.115036 9.725060 9.756083 5.781436 7.442437 40 H 4.914907 7.361423 7.990877 3.628444 5.628282 41 H 6.571784 4.511268 2.587182 2.247390 3.718466 42 H 8.877330 4.500975 2.596282 5.987309 6.031936 43 H 7.362421 2.555054 4.506451 5.765058 5.382047 44 H 4.131494 2.333043 6.145325 3.360450 2.075467 45 H 3.541335 3.867500 6.737409 2.709970 2.045606 46 H 4.208550 4.652420 5.517249 2.615183 5.169220 47 H 3.467418 4.385044 6.609645 3.938038 5.954659 48 H 4.613151 3.475243 4.914443 3.347496 5.237771 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471071 6.430056 0.000000 9 N 9.126622 11.223773 7.624445 0.000000 10 C 1.320037 1.359443 5.757188 9.913640 0.000000 11 C 2.203451 1.321396 5.648787 11.281594 2.088134 12 C 2.437899 3.601953 3.345340 9.962391 3.474723 13 C 3.300935 4.375586 2.955873 9.968023 4.273111 14 C 4.630115 5.868076 2.474426 10.036911 5.726399 15 C 5.748106 6.878262 3.182453 10.375498 6.760764 16 C 4.755432 6.435863 1.302892 8.885142 6.014319 17 C 6.081161 8.070230 2.305129 7.760294 7.399283 18 C 5.278183 7.382645 1.379639 6.862141 6.585002 19 C 8.204163 10.357428 6.482195 1.159830 9.076367 20 C 5.642537 7.870154 2.463313 5.387537 6.872776 21 C 6.527323 8.778753 3.726323 4.831195 7.719651 22 C 7.234762 9.490150 4.871036 3.508660 8.321072 23 C 7.159113 9.373853 5.079612 2.595310 8.150724 24 C 6.359717 8.525763 4.247541 3.509396 7.348969 25 C 5.550391 7.734920 2.868457 4.832159 6.669595 26 C 3.994939 4.276672 4.420961 11.309306 4.591413 27 C 4.335482 4.331782 5.188047 11.483568 4.666946 28 C 5.397722 4.862255 6.539123 12.798221 5.478708 29 C 6.091532 5.321023 7.209252 13.882917 6.156684 30 C 5.855037 5.272358 6.682161 13.748313 6.099388 31 C 4.875204 4.768927 5.351401 12.526742 5.365537 32 H 2.099247 2.151317 6.390755 9.632678 1.080819 33 H 3.231604 2.148636 6.123371 12.218357 3.147734 34 H 3.263571 5.011550 1.927940 8.129931 4.385362 35 H 5.106346 6.101957 3.316543 10.930947 6.141940 36 H 6.952725 8.968073 3.347874 7.718482 8.259997 37 H 6.892596 9.098719 4.065748 5.634852 8.110345 38 H 8.053178 10.292492 5.827906 3.491082 9.109536 39 H 6.621094 8.673659 4.887687 3.492368 7.488007 40 H 5.162794 7.232212 2.525349 5.645731 6.252444 41 H 4.127769 4.409807 4.938395 10.682799 4.473080 42 H 7.027695 6.027967 8.283982 14.885494 6.964607 43 H 6.654004 5.950347 7.440822 14.657828 6.873052 44 H 3.262284 3.969342 4.037289 10.875553 4.124868 45 H 2.521352 4.195806 2.736939 9.113785 3.755216 46 H 5.644402 6.908400 3.002433 9.651965 6.641786 47 H 6.655784 7.875213 3.486604 10.576273 7.731731 48 H 6.075140 6.861177 4.184990 11.331898 6.939165 11 12 13 14 15 11 C 0.000000 12 C 2.522839 0.000000 13 C 3.345454 1.553561 0.000000 14 C 4.760684 2.549375 1.563860 0.000000 15 C 5.838838 3.921350 2.560205 1.535514 0.000000 16 C 5.442697 2.967956 2.521246 1.506466 2.487533 17 C 7.220321 4.774722 4.810343 3.917150 4.684110 18 C 6.667105 4.355018 4.256432 3.668953 4.359847 19 C 10.327600 8.891831 8.889470 8.909642 9.277424 20 C 7.370534 5.318443 5.261459 4.931487 5.495304 21 C 8.339244 6.338348 6.492130 6.137619 6.787281 22 C 9.209751 7.409963 7.554236 7.334112 7.902717 23 C 9.212864 7.603440 7.588079 7.528290 7.942800 24 C 8.345523 6.779619 6.570046 6.589323 6.879467 25 C 7.381598 5.594370 5.322428 5.229919 5.568367 26 C 3.218255 2.512372 1.526217 2.538085 3.003635 27 C 3.604301 3.567576 2.533089 3.629269 3.682442 28 C 4.236451 4.702364 3.806419 4.779023 4.685262 29 C 4.540000 5.064179 4.350952 5.133807 5.126515 30 C 4.234072 4.383318 3.849059 4.427639 4.659270 31 C 3.577134 3.107879 2.563007 3.125079 3.625365 32 H 3.131746 4.461320 5.201024 6.635842 7.615255 33 H 1.080481 2.855228 3.537827 4.813284 5.837739 34 H 4.371093 2.654325 1.924551 2.489225 3.077227 35 H 4.873970 2.750363 2.166518 1.092136 2.154568 36 H 8.144399 5.732753 5.869369 4.953832 5.684025 37 H 8.577691 6.487572 6.781249 6.303491 7.067211 38 H 10.037548 8.262313 8.510643 8.263544 8.883168 39 H 8.598813 7.242888 6.914804 7.064621 7.216592 40 H 6.848907 5.128764 4.619408 4.608399 4.789669 41 H 3.909985 3.807474 2.725246 3.871177 3.833238 42 H 5.363521 6.108743 5.433803 6.185490 6.094439 43 H 4.889628 5.066402 4.698337 5.102189 5.372336 44 H 2.734623 1.090390 2.190284 2.808461 4.227282 45 H 3.309238 1.090326 2.180525 2.761519 4.198276 46 H 6.021922 4.220159 2.781457 2.169406 1.092020 47 H 6.795415 4.715573 3.510939 2.171638 1.092362 48 H 5.800451 4.242455 2.824759 2.173956 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613746 5.702315 0.000000 20 C 3.596561 2.537526 1.474690 4.227707 0.000000 21 C 4.716958 3.034813 2.503554 3.719630 1.400219 22 C 5.972932 4.411656 3.775475 2.453565 2.420869 23 C 6.316493 5.202779 4.266843 1.435480 2.792228 24 C 5.538424 4.939309 3.764780 2.453887 2.420967 25 C 4.155792 3.756609 2.486833 3.720236 1.399824 26 C 3.866636 6.243162 5.748858 10.259907 6.750086 27 C 4.882330 7.241224 6.555602 10.499980 7.364997 28 C 6.138017 8.535043 7.909634 11.835966 8.746543 29 C 6.585713 8.991339 8.551657 12.881142 9.539873 30 C 5.874079 8.213815 7.955396 12.695042 9.080203 31 C 4.527637 6.847973 6.598201 11.452092 7.747496 32 H 6.810087 8.017865 7.115226 8.890662 7.194238 33 H 5.698038 7.609717 7.193109 11.233225 8.048774 34 H 2.454473 4.196853 3.177052 7.072824 3.773557 35 H 2.120028 4.267152 4.329061 9.790257 5.699076 36 H 3.489787 1.079772 2.208712 6.611326 2.939980 37 H 4.822900 2.753583 2.729187 4.584795 2.161084 38 H 6.859611 5.077237 4.648683 2.675221 3.403700 39 H 6.179883 5.875674 4.633387 2.675754 3.403951 40 H 3.778458 4.022947 2.686423 4.593758 2.150866 41 H 4.904317 7.144033 6.284340 9.742304 6.906701 42 H 7.650927 10.059160 9.629521 13.899870 10.611804 43 H 6.517583 8.772660 8.654725 13.586566 9.854593 44 H 3.356925 5.096216 4.951644 9.788404 6.059779 45 H 2.578853 3.930241 3.508498 8.030235 4.423012 46 H 2.771843 4.806168 4.202770 8.590962 5.103252 47 H 2.697504 4.501167 4.416771 9.468426 5.611693 48 H 3.440345 5.716548 5.412662 10.250089 6.538714 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399662 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414314 2.789099 2.407622 1.386129 0.000000 26 C 8.006313 9.043036 8.998960 7.905684 6.703359 27 C 8.679771 9.582241 9.339083 8.133330 7.057952 28 C 10.062972 10.965578 10.699697 9.473832 8.422829 29 C 10.818798 11.821086 11.682108 10.511738 9.379252 30 C 10.293921 11.396716 11.420306 10.344040 9.121980 31 C 8.937350 10.064549 10.148255 9.122580 7.868148 32 H 7.952037 8.385297 8.109607 7.361023 6.873120 33 H 9.046264 10.004232 10.065971 9.180720 8.133537 34 H 5.092802 5.979287 5.819168 4.709992 3.527836 35 H 6.793349 8.061474 8.385838 7.534757 6.162473 36 H 2.942576 4.261897 5.272329 5.281338 4.281180 37 H 1.084410 2.133433 3.385716 3.873290 3.401891 38 H 2.146913 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156911 1.083982 2.147665 40 H 3.395592 3.872651 3.390811 2.142502 1.083568 41 H 8.240179 9.027726 8.652624 7.394125 6.420574 42 H 11.896820 12.887974 12.721014 11.531013 10.420437 43 H 11.021274 12.176239 12.283212 11.253314 9.998524 44 H 6.997140 8.149474 8.469847 7.717783 6.493602 45 H 5.341403 6.429015 6.724732 6.024235 4.851313 46 H 6.461979 7.449113 7.319531 6.159814 4.928339 47 H 6.817020 7.974532 8.117424 7.144887 5.828559 48 H 7.844302 8.946463 8.938411 7.825007 6.542897 26 27 28 29 30 26 C 0.000000 27 C 1.393733 0.000000 28 C 2.405801 1.385323 0.000000 29 C 2.825140 2.428871 1.384964 0.000000 30 C 2.442992 2.785981 2.380802 1.390397 0.000000 31 C 1.394872 2.378969 2.720554 2.394032 1.384297 32 H 5.561915 5.495486 6.274091 7.041920 7.094924 33 H 3.048135 3.539560 3.914404 3.897649 3.446124 34 H 3.196834 3.609061 4.993433 5.876954 5.635018 35 H 2.758254 4.039959 4.998506 5.055470 4.099259 36 H 7.296791 8.316401 9.605175 10.031079 9.209062 37 H 8.304769 9.118911 10.487694 11.129110 10.479911 38 H 10.014358 10.598364 11.982567 12.807927 12.337836 39 H 8.132892 8.176140 9.463650 10.594389 10.568293 40 H 5.898902 6.138713 7.481892 8.487253 8.321012 41 H 2.145981 1.081633 2.146036 3.402905 3.867508 42 H 3.908118 3.404802 2.147615 1.083161 2.162274 43 H 3.410090 3.868880 3.377356 2.162255 1.083392 44 H 2.751987 3.992002 4.927426 4.986580 4.058070 45 H 3.461327 4.469244 5.690123 6.121468 5.430682 46 H 3.332378 3.678466 4.770917 5.476451 5.248633 47 H 4.010330 4.743116 5.667008 5.990334 5.425991 48 H 2.668834 3.205873 3.956879 4.271328 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402685 0.000000 33 H 2.984569 4.162575 0.000000 34 H 4.434891 5.021153 4.936253 0.000000 35 H 2.823621 7.125717 4.719646 3.491900 0.000000 36 H 7.845587 8.831619 8.538831 5.237016 5.212242 37 H 9.101225 8.409841 9.218420 5.623270 6.806152 38 H 10.991054 9.131623 10.836241 7.000007 8.928294 39 H 9.423249 7.409020 9.460374 4.996430 8.072320 40 H 7.125156 6.520574 7.560802 2.753165 5.623827 41 H 3.366995 5.156400 4.121483 3.169289 4.522483 42 H 3.386795 7.800773 4.659676 6.930340 6.062794 43 H 2.135572 7.887665 3.963401 6.556605 4.571936 44 H 2.820921 5.160795 2.697740 3.633234 2.563462 45 H 4.113558 4.604313 3.797378 2.539286 3.069936 46 H 4.259120 7.388518 6.178332 2.649089 3.061377 47 H 4.433042 8.585713 6.758486 3.890618 2.512755 48 H 3.077181 7.833853 5.640291 3.743941 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726920 2.457518 0.000000 39 H 6.291724 4.957230 4.303253 0.000000 40 H 4.747347 4.297982 4.956500 2.472229 0.000000 41 H 8.219770 8.790838 10.066161 7.334434 5.456620 42 H 11.095012 12.212184 13.879313 11.572920 9.508746 43 H 9.718835 11.123541 13.085575 11.529985 9.239110 44 H 5.986364 7.000464 8.945738 8.242436 6.075866 45 H 4.835813 5.446917 7.241087 6.598857 4.560840 46 H 5.817041 6.899462 8.476100 6.381082 4.040945 47 H 5.393140 7.007483 8.908423 7.555921 5.157723 48 H 6.714364 8.125951 9.936999 8.086120 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950490 2.518633 0.000000 44 H 4.474766 5.983501 4.537917 0.000000 45 H 4.538605 7.176623 6.087108 1.772038 0.000000 46 H 3.518041 6.436395 6.083105 4.762117 4.410772 47 H 4.911950 6.909866 6.006482 4.907690 4.852655 48 H 3.563802 5.172627 4.574438 4.424435 4.755949 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774568 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729770 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 3126.4908463492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4483906720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000021 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3665 3558. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3665 3558. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000157 0.000001729 0.000001562 2 9 0.000000624 0.000002453 0.000001081 3 9 -0.000001217 -0.000000490 -0.000000990 4 8 -0.000000716 0.000000375 -0.000000342 5 7 0.000002413 -0.000001470 0.000001101 6 7 0.000001607 -0.000000995 -0.000000679 7 7 0.000003015 -0.000001009 -0.000000556 8 7 -0.000000047 0.000000055 -0.000000048 9 7 0.000000036 -0.000003621 -0.000001723 10 6 0.000000706 -0.000001351 -0.000000158 11 6 0.000001221 -0.000000612 -0.000000228 12 6 0.000002227 0.000000287 0.000000461 13 6 -0.000000933 0.000000088 0.000000041 14 6 -0.000001283 0.000001358 0.000000335 15 6 -0.000001331 0.000001104 0.000000998 16 6 -0.000000246 0.000000964 0.000000305 17 6 0.000000462 0.000001524 0.000000387 18 6 -0.000000598 0.000000758 -0.000000224 19 6 -0.000000701 -0.000001243 -0.000002587 20 6 -0.000000296 0.000000215 0.000000253 21 6 0.000000429 -0.000000471 0.000000499 22 6 0.000001564 -0.000001704 -0.000000324 23 6 -0.000000611 -0.000001927 -0.000000661 24 6 -0.000000087 -0.000002335 -0.000000639 25 6 0.000000423 -0.000001419 -0.000000757 26 6 -0.000001260 0.000000431 0.000000564 27 6 0.000000109 0.000000338 -0.000000596 28 6 -0.000001401 0.000000232 -0.000000709 29 6 -0.000001998 0.000000952 0.000001095 30 6 0.000000516 0.000001583 -0.000000164 31 6 -0.000000608 0.000000846 0.000000564 32 1 0.000002195 -0.000002589 -0.000001130 33 1 0.000001616 0.000000085 0.000000725 34 1 -0.000000417 -0.000000776 0.000000355 35 1 0.000000154 0.000001613 0.000000949 36 1 0.000000349 0.000001191 0.000000934 37 1 0.000000629 0.000000094 0.000000051 38 1 0.000000756 -0.000001201 -0.000000939 39 1 -0.000001406 -0.000002032 -0.000001593 40 1 -0.000001150 -0.000000821 -0.000001145 41 1 -0.000000635 -0.000000768 -0.000000452 42 1 -0.000000850 0.000000772 0.000000413 43 1 0.000000199 0.000001771 0.000001245 44 1 0.000001238 0.000000484 0.000000909 45 1 0.000001169 0.000000795 0.000000639 46 1 -0.000001904 0.000000833 -0.000000008 47 1 -0.000001878 0.000002134 0.000000822 48 1 -0.000001929 0.000001771 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003621 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001497 RMS 0.000000312 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 DE= -1.54D-10 DEPred=-6.46D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00035 0.00354 0.00366 0.00504 0.00643 Eigenvalues --- 0.00737 0.00932 0.00988 0.01130 0.01511 Eigenvalues --- 0.01592 0.01664 0.01777 0.01852 0.01910 Eigenvalues --- 0.01991 0.02050 0.02091 0.02139 0.02174 Eigenvalues --- 0.02192 0.02217 0.02229 0.02281 0.02297 Eigenvalues --- 0.02413 0.02450 0.02598 0.02638 0.02845 Eigenvalues --- 0.03071 0.03697 0.03764 0.03951 0.04496 Eigenvalues --- 0.04787 0.04924 0.05222 0.05278 0.05528 Eigenvalues --- 0.05644 0.05693 0.06127 0.06400 0.07164 Eigenvalues --- 0.07843 0.08109 0.08367 0.09079 0.10489 Eigenvalues --- 0.11255 0.11642 0.11828 0.13642 0.13962 Eigenvalues --- 0.14338 0.14828 0.15131 0.15289 0.15396 Eigenvalues --- 0.15657 0.15749 0.15866 0.15884 0.16311 Eigenvalues --- 0.16440 0.17666 0.18521 0.19187 0.19754 Eigenvalues --- 0.20131 0.20486 0.21163 0.21786 0.21909 Eigenvalues --- 0.22139 0.22342 0.22894 0.23265 0.23626 Eigenvalues --- 0.24003 0.24769 0.26099 0.26686 0.26849 Eigenvalues --- 0.27507 0.27856 0.28393 0.29913 0.30307 Eigenvalues --- 0.31408 0.31816 0.32634 0.33076 0.33602 Eigenvalues --- 0.34126 0.34419 0.34651 0.34878 0.34973 Eigenvalues --- 0.35332 0.35494 0.35540 0.35621 0.35715 Eigenvalues --- 0.35735 0.35962 0.36233 0.36385 0.36801 Eigenvalues --- 0.37582 0.37933 0.38790 0.39111 0.40559 Eigenvalues --- 0.40802 0.41255 0.42064 0.42928 0.43658 Eigenvalues --- 0.44179 0.45445 0.45857 0.46630 0.47056 Eigenvalues --- 0.47970 0.48873 0.49064 0.49875 0.50156 Eigenvalues --- 0.50287 0.50693 0.53045 0.53634 0.58862 Eigenvalues --- 0.60609 0.64404 1.27109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 201 200 199 198 197 RFO step: Lambda=-5.03053579D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07225 0.10361 0.35950 0.39422 0.07042 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 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 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0.00000 1.86093 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.462939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992872 7.927251 6.676617 2 9 0 -2.008224 10.811960 2.835790 3 9 0 2.410644 9.471199 -0.001268 4 8 0 1.072969 8.393581 4.469784 5 7 0 1.117560 11.168656 5.085052 6 7 0 2.150445 10.905439 5.917319 7 7 0 2.702093 12.547886 4.464181 8 7 0 -0.511189 7.358220 6.486004 9 7 0 3.789613 4.282768 11.979350 10 6 0 3.071521 11.757055 5.506386 11 6 0 1.466692 12.143143 4.227418 12 6 0 -0.104997 10.395910 5.144846 13 6 0 -0.064656 9.168951 4.192746 14 6 0 -1.365129 8.318998 4.371654 15 6 0 -1.373256 7.103719 3.433127 16 6 0 -1.499130 7.858969 5.799890 17 6 0 -2.209189 7.235609 8.040155 18 6 0 -0.890800 7.007284 7.765123 19 6 0 2.997901 4.745121 11.268979 20 6 0 0.109870 6.429484 8.681375 21 6 0 -0.108317 6.399042 10.064157 22 6 0 0.832872 5.844367 10.916441 23 6 0 2.017666 5.316999 10.389948 24 6 0 2.251537 5.349784 9.010912 25 6 0 1.300910 5.903281 8.167523 26 6 0 0.061705 9.652645 2.750728 27 6 0 1.187191 9.326284 1.996231 28 6 0 1.312092 9.800863 0.700741 29 6 0 0.351365 10.601336 0.105449 30 6 0 -0.777135 10.933123 0.846802 31 6 0 -0.900395 10.457874 2.141106 32 1 0 4.041862 11.814051 5.978996 33 1 0 0.798897 12.522179 3.467272 34 1 0 0.906307 7.948046 5.319922 35 1 0 -2.219952 8.956330 4.135337 36 1 0 -2.757671 7.021925 8.945370 37 1 0 -1.011564 6.826198 10.485616 38 1 0 0.658276 5.826255 11.985999 39 1 0 3.170416 4.941445 8.606022 40 1 0 1.475864 5.925047 7.098394 41 1 0 1.960863 8.706607 2.429086 42 1 0 0.483673 10.955180 -0.909700 43 1 0 -1.560764 11.556274 0.432861 44 1 0 -0.945941 11.045311 4.899813 45 1 0 -0.211073 10.061051 6.177041 46 1 0 -0.493682 6.482378 3.614207 47 1 0 -2.269516 6.501843 3.599619 48 1 0 -1.364714 7.426086 2.389538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649585 4.244083 4.789670 0.000000 5 N 5.471329 3.867420 5.515802 2.842813 0.000000 6 N 5.991648 5.176783 6.095442 3.092854 1.352332 7 N 7.660142 5.277517 5.430578 4.462323 2.190548 8 N 2.553210 5.243424 7.422027 2.765262 4.374348 9 N 9.348975 12.643178 13.128464 8.981788 10.103795 10 C 7.267304 5.816279 5.999679 4.047432 2.083674 11 C 6.607574 3.972873 5.090394 3.777959 1.344267 12 C 4.096392 3.021110 5.802242 2.419222 1.447535 13 C 4.035577 2.884140 4.879367 1.404329 2.488507 14 C 2.848836 2.997884 5.891220 2.441212 3.846198 15 C 3.717740 3.809336 5.631867 2.953375 5.045467 16 C 1.733372 4.214881 7.179070 2.944603 4.279263 17 C 1.718069 6.317918 9.539664 4.986081 5.938750 18 C 2.539663 6.326335 8.791316 4.078905 5.341658 19 C 8.191770 11.531976 12.235160 7.952714 9.112543 20 C 3.986147 7.606792 9.483348 4.745813 6.033965 21 C 4.704413 8.679445 10.821094 6.055627 7.003104 22 C 6.078719 9.901803 11.612047 6.936535 7.901531 23 C 6.760750 10.171907 11.197731 6.738409 7.949466 24 C 6.292542 9.279712 9.911143 5.592455 7.110383 25 C 4.975522 7.966986 8.982800 4.463947 6.104050 26 C 5.264981 2.373995 3.622695 2.358612 2.976943 27 C 6.429327 3.622536 2.346878 2.646025 3.597222 28 C 7.599621 4.074954 1.344735 4.030300 4.596835 29 C 7.843144 3.614801 2.351431 4.943918 5.070045 30 C 6.923259 2.342293 3.608099 4.795640 4.648453 31 C 5.599409 1.354713 4.065252 3.684863 3.639255 32 H 8.067302 6.891115 6.626717 4.774061 3.125253 33 H 6.766888 3.347170 4.892543 4.257402 2.133256 34 H 4.128517 4.781987 5.735685 0.974172 3.236066 35 H 2.848599 2.275304 6.230490 3.357361 4.115256 36 H 2.454012 7.228624 10.618510 6.048646 6.864026 37 H 4.432423 8.683287 11.343821 6.556844 7.249566 38 H 6.777507 10.756105 12.651125 7.953403 8.739294 39 H 7.115038 9.725062 9.756093 5.781435 7.442420 40 H 4.914908 7.361425 7.990882 3.628439 5.628265 41 H 6.571789 4.511271 2.587184 2.247396 3.718468 42 H 8.877327 4.500973 2.596279 5.987313 6.031952 43 H 7.362421 2.555053 4.506449 5.765061 5.382058 44 H 4.131496 2.333043 6.145330 3.360446 2.075467 45 H 3.541340 3.867502 6.737419 2.709971 2.045604 46 H 4.208559 4.652424 5.517229 2.615169 5.169207 47 H 3.467413 4.385067 6.609641 3.938028 5.954657 48 H 4.613146 3.475253 4.914444 3.347502 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471070 6.430054 0.000000 9 N 9.126602 11.223754 7.624444 0.000000 10 C 1.320036 1.359442 5.757188 9.913621 0.000000 11 C 2.203451 1.321397 5.648780 11.281574 2.088133 12 C 2.437899 3.601952 3.345335 9.962376 3.474721 13 C 3.300942 4.375589 2.955870 9.968017 4.273118 14 C 4.630121 5.868079 2.474426 10.036910 5.726406 15 C 5.748109 6.878263 3.182450 10.375496 6.760768 16 C 4.755436 6.435864 1.302892 8.885141 6.014322 17 C 6.081159 8.070227 2.305129 7.760293 7.399281 18 C 5.278178 7.382640 1.379640 6.862140 6.584999 19 C 8.204143 10.357409 6.482194 1.159830 9.076349 20 C 5.642529 7.870146 2.463315 5.387535 6.872769 21 C 6.527318 8.778748 3.726326 4.831194 7.719646 22 C 7.234754 9.490143 4.871039 3.508659 8.321065 23 C 7.159100 9.373841 5.079613 2.595309 8.150712 24 C 6.359704 8.525752 4.247544 3.509391 7.348959 25 C 5.550380 7.734910 2.868459 4.832155 6.669586 26 C 3.994950 4.276680 4.420959 11.309303 4.591425 27 C 4.335496 4.331793 5.188047 11.483568 4.666963 28 C 5.397742 4.862275 6.539123 12.798223 5.478732 29 C 6.091552 5.321045 7.209250 13.882917 6.156708 30 C 5.855052 5.272373 6.682160 13.748311 6.099405 31 C 4.875216 4.768936 5.351400 12.526738 5.365548 32 H 2.099246 2.151316 6.390756 9.632658 1.080819 33 H 3.231604 2.148637 6.123361 12.218337 3.147733 34 H 3.263578 5.011554 1.927936 8.129926 4.385370 35 H 5.106355 6.101962 3.316544 10.930947 6.141948 36 H 6.952725 8.968073 3.347874 7.718481 8.259997 37 H 6.892594 9.098717 4.065750 5.634854 8.110343 38 H 8.053171 10.292486 5.827908 3.491084 9.109529 39 H 6.621080 8.673646 4.887688 3.492363 7.487995 40 H 5.162781 7.232200 2.525348 5.645728 6.252434 41 H 4.127781 4.409814 4.938398 10.682800 4.473094 42 H 7.027716 6.027992 8.283979 14.885494 6.964634 43 H 6.654017 5.950360 7.440820 14.657825 6.873066 44 H 3.262283 3.969340 4.037283 10.875537 4.124865 45 H 2.521351 4.195804 2.736937 9.113771 3.755213 46 H 5.644396 6.908388 3.002436 9.651969 6.641780 47 H 6.655783 7.875214 3.486590 10.576258 7.731732 48 H 6.075152 6.861187 4.184990 11.331903 6.939179 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345452 1.553561 0.000000 14 C 4.760683 2.549378 1.563860 0.000000 15 C 5.838835 3.921350 2.560203 1.535514 0.000000 16 C 5.442694 2.967956 2.521245 1.506466 2.487532 17 C 7.220315 4.774720 4.810341 3.917150 4.684109 18 C 6.667097 4.355012 4.256429 3.668952 4.359845 19 C 10.327580 8.891816 8.889465 8.909641 9.277422 20 C 7.370523 5.318435 5.261457 4.931489 5.495304 21 C 8.339236 6.338343 6.492130 6.137621 6.787282 22 C 9.209741 7.409956 7.554236 7.334114 7.902718 23 C 9.212850 7.603430 7.588077 7.528291 7.942801 24 C 8.345509 6.779610 6.570046 6.589326 6.879469 25 C 7.381585 5.594361 5.322426 5.229921 5.568368 26 C 3.218258 2.512375 1.526219 2.538084 3.003632 27 C 3.604305 3.567580 2.533092 3.629270 3.682439 28 C 4.236464 4.702371 3.806423 4.779021 4.685255 29 C 4.540016 5.064186 4.350954 5.133803 5.126508 30 C 4.234084 4.383326 3.849062 4.427638 4.659268 31 C 3.577140 3.107885 2.563009 3.125079 3.625365 32 H 3.131745 4.461318 5.201032 6.635849 7.615259 33 H 1.080481 2.855222 3.537821 4.813279 5.837733 34 H 4.371091 2.654322 1.924552 2.489225 3.077221 35 H 4.873971 2.750370 2.166519 1.092136 2.154567 36 H 8.144396 5.732752 5.869368 4.953832 5.684023 37 H 8.577687 6.487569 6.781249 6.303490 7.067209 38 H 10.037539 8.262307 8.510642 8.263546 8.883167 39 H 8.598797 7.242877 6.914803 7.064624 7.216594 40 H 6.848891 5.128751 4.619405 4.608400 4.789669 41 H 3.909985 3.807476 2.725250 3.871180 3.833236 42 H 5.363540 6.108751 5.433806 6.185486 6.094431 43 H 4.889639 5.066409 4.698339 5.102188 5.372337 44 H 2.734620 1.090390 2.190282 2.808462 4.227283 45 H 3.309234 1.090326 2.180528 2.761524 4.198279 46 H 6.021907 4.220151 2.781447 2.169406 1.092019 47 H 6.795413 4.715573 3.510935 2.171636 1.092362 48 H 5.800455 4.242459 2.824763 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735002 6.613744 5.702314 0.000000 20 C 3.596563 2.537526 1.474691 4.227705 0.000000 21 C 4.716960 3.034813 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316494 5.202778 4.266843 1.435478 2.792227 24 C 5.538426 4.939309 3.764781 2.453883 2.420967 25 C 4.155794 3.756610 2.486834 3.720233 1.399825 26 C 3.866635 6.243161 5.748857 10.259904 6.750086 27 C 4.882331 7.241225 6.555603 10.499980 7.365001 28 C 6.138016 8.535042 7.909635 11.835968 8.746546 29 C 6.585710 8.991336 8.551655 12.881142 9.539874 30 C 5.874078 8.213813 7.955395 12.695040 9.080204 31 C 4.527637 6.847971 6.598199 11.452088 7.747496 32 H 6.810091 8.017864 7.115224 8.890643 7.194232 33 H 5.698032 7.609708 7.193099 11.233204 8.048762 34 H 2.454471 4.196850 3.177048 7.072819 3.773555 35 H 2.120030 4.267154 4.329062 9.790256 5.699078 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822900 2.753580 2.729187 4.584795 2.161084 38 H 6.859612 5.077236 4.648684 2.675222 3.403700 39 H 6.179885 5.875674 4.633388 2.675751 3.403951 40 H 3.778459 4.022947 2.686422 4.593757 2.150867 41 H 4.904320 7.144037 6.284344 9.742306 6.906706 42 H 7.650924 10.059156 9.629518 13.899870 10.611804 43 H 6.517582 8.772658 8.654723 13.586562 9.854592 44 H 3.356924 5.096212 4.951637 9.788389 6.059770 45 H 2.578856 3.930240 3.508494 8.030221 4.423005 46 H 2.771848 4.806177 4.202777 8.590969 5.103261 47 H 2.697495 4.501156 4.416758 9.468412 5.611681 48 H 3.440342 5.716545 5.412661 10.250095 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006314 9.043038 8.998961 7.905686 6.703359 27 C 8.679776 9.582246 9.339087 8.133335 7.057955 28 C 10.062977 10.965584 10.699702 9.473838 8.422833 29 C 10.818800 11.821089 11.682111 10.511742 9.379254 30 C 10.293922 11.396719 11.420307 10.344043 9.121982 31 C 8.937351 10.064550 10.148255 9.122581 7.868149 32 H 7.952033 8.385290 8.109596 7.361013 6.873111 33 H 9.046255 10.004221 10.065956 9.180706 8.133523 34 H 5.092802 5.979288 5.819166 4.709991 3.527834 35 H 6.793352 8.061478 8.385840 7.534761 6.162476 36 H 2.942575 4.261896 5.272326 5.281336 4.281179 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142503 1.083569 41 H 8.240186 9.027733 8.652630 7.394132 6.420579 42 H 11.896822 12.887977 12.721017 11.531017 10.420439 43 H 11.021275 12.176240 12.283212 11.253315 9.998525 44 H 6.997133 8.149466 8.469836 7.717773 6.493593 45 H 5.341398 6.429009 6.724723 6.024226 4.851305 46 H 6.461989 7.449122 7.319539 6.159823 4.928347 47 H 6.817008 7.974520 8.117411 7.144875 5.828548 48 H 7.844305 8.946468 8.938417 7.825017 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561927 5.495503 6.274117 7.041946 7.094940 33 H 3.048133 3.539560 3.914413 3.897663 3.446134 34 H 3.196837 3.609066 4.993439 5.876958 5.635022 35 H 2.758251 4.039958 4.998501 5.055463 4.099255 36 H 7.296791 8.316402 9.605175 10.031077 9.209061 37 H 8.304770 9.118916 10.487698 11.129112 10.479911 38 H 10.014359 10.598369 11.982573 12.807930 12.337837 39 H 8.132893 8.176144 9.463656 10.594393 10.568296 40 H 5.898900 6.138714 7.481894 8.487253 8.321012 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751988 3.992004 4.927431 4.986587 4.058077 45 H 3.461332 4.469250 5.690131 6.121476 5.430689 46 H 3.332363 3.678449 4.770896 5.476432 5.248620 47 H 4.010331 4.743115 5.667005 5.990333 5.425997 48 H 2.668837 3.205879 3.956879 4.271323 3.876157 31 32 33 34 35 31 C 0.000000 32 H 6.402696 0.000000 33 H 2.984571 4.162574 0.000000 34 H 4.434894 5.021163 4.936248 0.000000 35 H 2.823618 7.125725 4.719644 3.491901 0.000000 36 H 7.845587 8.831619 8.538825 5.237013 5.212244 37 H 9.101224 8.409840 9.218412 5.623271 6.806153 38 H 10.991054 9.131617 10.836230 7.000007 8.928296 39 H 9.423250 7.409008 9.460359 4.996428 8.072323 40 H 7.125155 6.520564 7.560786 2.753159 5.623828 41 H 3.366997 5.156416 4.121479 3.169296 4.522484 42 H 3.386794 7.800801 4.659693 6.930344 6.062787 43 H 2.135572 7.887679 3.963411 6.556608 4.571932 44 H 2.820926 5.160792 2.697734 3.633231 2.563469 45 H 4.113563 4.604311 3.797372 2.539287 3.069944 46 H 4.259110 7.388513 6.178313 2.649078 3.061377 47 H 4.433050 8.585713 6.758485 3.890603 2.512759 48 H 3.077182 7.833868 5.640291 3.743945 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726917 2.457519 0.000000 39 H 6.291723 4.957230 4.303252 0.000000 40 H 4.747345 4.297982 4.956501 2.472230 0.000000 41 H 8.219774 8.790844 10.066169 7.334440 5.456623 42 H 11.095009 12.212185 13.879316 11.572924 9.508746 43 H 9.718834 11.123540 13.085575 11.529986 9.239110 44 H 5.986362 7.000459 8.945730 8.242425 6.075854 45 H 4.835814 5.446915 7.241081 6.598847 4.560830 46 H 5.817049 6.899470 8.476108 6.381090 4.040951 47 H 5.393129 7.007468 8.908409 7.555910 5.157711 48 H 6.714359 8.125950 9.937002 8.086131 5.700467 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474767 5.983508 4.537924 0.000000 45 H 4.538611 7.176631 6.087114 1.772036 0.000000 46 H 3.518025 6.436375 6.083095 4.762110 4.410769 47 H 4.911948 6.909864 6.006493 4.907694 4.852654 48 H 3.563812 5.172621 4.574437 4.424437 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 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 3126.4903400144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4478843582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000009 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3666 3665. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000131 0.000001921 0.000001025 2 9 0.000000373 0.000001785 0.000001184 3 9 -0.000001604 -0.000000453 -0.000000575 4 8 -0.000000579 -0.000000129 -0.000000448 5 7 0.000001863 -0.000000358 -0.000000023 6 7 0.000001634 -0.000001060 -0.000000237 7 7 0.000001902 -0.000001324 -0.000000334 8 7 -0.000000660 0.000000228 0.000000447 9 7 -0.000000195 -0.000003078 -0.000002044 10 6 0.000001861 -0.000001827 -0.000000511 11 6 0.000001857 -0.000000356 -0.000000015 12 6 0.000000827 0.000000296 0.000000547 13 6 -0.000000113 0.000000264 0.000000025 14 6 -0.000000549 0.000001394 0.000000767 15 6 -0.000001665 0.000001361 0.000000425 16 6 -0.000000307 0.000001035 0.000000588 17 6 0.000000355 0.000001106 0.000000757 18 6 0.000000073 0.000000460 0.000000044 19 6 0.000000102 -0.000002671 -0.000001356 20 6 -0.000000041 -0.000000267 -0.000000130 21 6 0.000000400 -0.000000443 -0.000000200 22 6 0.000000298 -0.000001007 -0.000000597 23 6 0.000000029 -0.000001822 -0.000001228 24 6 -0.000000594 -0.000001766 -0.000001287 25 6 -0.000000637 -0.000000952 -0.000000753 26 6 -0.000000467 0.000000652 0.000000287 27 6 -0.000000856 0.000000003 -0.000000274 28 6 -0.000000870 0.000000120 -0.000000277 29 6 -0.000000764 0.000000796 0.000000356 30 6 -0.000000368 0.000001338 0.000000873 31 6 0.000000005 0.000001346 0.000000720 32 1 0.000002271 -0.000002426 -0.000001004 33 1 0.000001735 -0.000000008 0.000000558 34 1 -0.000000377 -0.000000393 -0.000000165 35 1 -0.000000164 0.000001814 0.000001051 36 1 0.000000420 0.000001419 0.000000941 37 1 0.000000946 0.000000070 0.000000226 38 1 0.000000874 -0.000001168 -0.000000464 39 1 -0.000001006 -0.000002223 -0.000001600 40 1 -0.000001003 -0.000000988 -0.000000784 41 1 -0.000001003 -0.000000563 -0.000000591 42 1 -0.000000920 0.000000886 0.000000309 43 1 -0.000000048 0.000001902 0.000001177 44 1 0.000001393 0.000000800 0.000000873 45 1 0.000001180 0.000000208 0.000000537 46 1 -0.000001935 0.000000714 0.000000029 47 1 -0.000001971 0.000001885 0.000000641 48 1 -0.000001835 0.000001477 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003078 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000227 RMS 0.000000070 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 DE= 4.27D-11 DEPred=-7.46D-11 R=-5.73D-01 Trust test=-5.73D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00075 0.00324 0.00501 0.00532 Eigenvalues --- 0.00676 0.00868 0.01235 0.01381 0.01474 Eigenvalues --- 0.01595 0.01632 0.01669 0.01763 0.01837 Eigenvalues --- 0.01929 0.01991 0.02035 0.02067 0.02151 Eigenvalues --- 0.02177 0.02233 0.02253 0.02284 0.02309 Eigenvalues --- 0.02354 0.02476 0.02576 0.02727 0.03023 Eigenvalues --- 0.03082 0.03219 0.03514 0.04162 0.04313 Eigenvalues --- 0.04684 0.04797 0.04849 0.05179 0.05393 Eigenvalues --- 0.05589 0.06077 0.06292 0.06654 0.06902 Eigenvalues --- 0.07800 0.08258 0.08739 0.08940 0.10580 Eigenvalues --- 0.11460 0.11707 0.13100 0.13520 0.13919 Eigenvalues --- 0.14432 0.14595 0.14801 0.15158 0.15380 Eigenvalues --- 0.15520 0.15666 0.15824 0.15916 0.16042 Eigenvalues --- 0.16374 0.17175 0.17849 0.18396 0.19322 Eigenvalues --- 0.19512 0.20445 0.20734 0.21611 0.21814 Eigenvalues --- 0.22003 0.22403 0.22795 0.23291 0.23426 Eigenvalues --- 0.23852 0.24427 0.25432 0.25704 0.25923 Eigenvalues --- 0.26587 0.27246 0.28712 0.29388 0.29971 Eigenvalues --- 0.31061 0.31712 0.32251 0.33225 0.33450 Eigenvalues --- 0.33706 0.34342 0.34603 0.34740 0.34995 Eigenvalues --- 0.35235 0.35299 0.35477 0.35591 0.35635 Eigenvalues --- 0.35745 0.36018 0.36076 0.36444 0.36475 Eigenvalues --- 0.37466 0.38035 0.38613 0.38845 0.39762 Eigenvalues --- 0.40802 0.41469 0.41605 0.43369 0.43683 Eigenvalues --- 0.44156 0.45252 0.45807 0.46250 0.47132 Eigenvalues --- 0.47326 0.47908 0.49063 0.49325 0.49439 Eigenvalues --- 0.50629 0.51067 0.51602 0.53162 0.58514 Eigenvalues --- 0.60380 0.65675 1.26837 Eigenvalue 1 is 3.55D-07 Eigenvector: D75 D76 D18 D19 D13 1 0.27076 0.24898 -0.21832 -0.19380 0.19128 D73 D6 D74 D35 D64 1 0.19010 0.18763 0.16832 0.15777 -0.15521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 202 201 200 199 198 RFO step: Lambda=-2.57771459D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.40387 0.03346 0.10450 -0.74628 1.20445 Iteration 1 RMS(Cart)= 0.00006019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 -0.00001 -0.00001 3.27559 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R6 1.84092 0.00000 0.00000 0.00001 0.00001 1.84093 R7 2.55554 0.00000 0.00000 0.00000 -0.00001 2.55553 R8 2.54030 0.00000 0.00000 0.00001 0.00001 2.54031 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00001 0.00001 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00001 0.00001 2.46212 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 -0.00002 -0.00002 2.95524 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00001 0.00001 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06383 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 -0.00001 -0.00001 2.71265 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 -0.00001 -0.00001 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63377 R44 2.63593 0.00000 0.00000 0.00001 0.00001 2.63594 R45 2.61788 0.00000 0.00000 0.00001 0.00001 2.61789 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 -0.00001 -0.00001 2.61719 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 -0.00001 -0.00001 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 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0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.815090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992839 7.927379 6.676671 2 9 0 -2.008264 10.811889 2.835724 3 9 0 2.410733 9.471287 -0.001210 4 8 0 1.072972 8.393599 4.469786 5 7 0 1.117529 11.168687 5.085051 6 7 0 2.150443 10.905479 5.917281 7 7 0 2.702039 12.547937 4.464118 8 7 0 -0.511193 7.358201 6.486000 9 7 0 3.789565 4.282644 11.979341 10 6 0 3.071493 11.757110 5.506316 11 6 0 1.466636 12.143170 4.227394 12 6 0 -0.105003 10.395906 5.144850 13 6 0 -0.064660 9.168949 4.192743 14 6 0 -1.365121 8.319001 4.371660 15 6 0 -1.373260 7.103701 3.433164 16 6 0 -1.499129 7.858999 5.799907 17 6 0 -2.209150 7.235722 8.040200 18 6 0 -0.890786 7.007302 7.765135 19 6 0 2.997878 4.745038 11.268967 20 6 0 0.109878 6.429475 8.681376 21 6 0 -0.108319 6.398997 10.064153 22 6 0 0.832863 5.844306 10.916435 23 6 0 2.017663 5.316947 10.389943 24 6 0 2.251541 5.349767 9.010907 25 6 0 1.300918 5.903281 8.167524 26 6 0 0.061707 9.652637 2.750722 27 6 0 1.187223 9.326314 1.996255 28 6 0 1.312141 9.800896 0.700763 29 6 0 0.351401 10.601322 0.105442 30 6 0 -0.777130 10.933080 0.846767 31 6 0 -0.900404 10.457843 2.141071 32 1 0 4.041845 11.814110 5.978902 33 1 0 0.798810 12.522208 3.467278 34 1 0 0.906292 7.948017 5.319904 35 1 0 -2.219938 8.956333 4.135333 36 1 0 -2.757629 7.022106 8.945432 37 1 0 -1.011568 6.826150 10.485614 38 1 0 0.658254 5.826175 11.985991 39 1 0 3.170420 4.941436 8.606005 40 1 0 1.475879 5.925056 7.098396 41 1 0 1.960902 8.706663 2.429133 42 1 0 0.483715 10.955155 -0.909709 43 1 0 -1.560775 11.556192 0.432796 44 1 0 -0.945983 11.045275 4.899871 45 1 0 -0.211026 10.061021 6.177042 46 1 0 -0.493710 6.482341 3.614292 47 1 0 -2.269544 6.501863 3.599649 48 1 0 -1.364672 7.426046 2.389570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903332 0.000000 3 F 8.727906 5.419681 0.000000 4 O 4.649572 4.244090 4.789658 0.000000 5 N 5.471240 3.867474 5.515759 2.842825 0.000000 6 N 5.991586 5.176832 6.095342 3.092851 1.352330 7 N 7.660065 5.277545 5.430450 4.462333 2.190561 8 N 2.553212 5.243443 7.422040 2.765275 4.374380 9 N 9.348979 12.643243 13.128473 8.981828 10.103890 10 C 7.267235 5.816307 5.999536 4.047430 2.083670 11 C 6.607479 3.972906 5.090322 3.777964 1.344272 12 C 4.096303 3.021176 5.802222 2.419208 1.447533 13 C 4.035545 2.884155 4.879368 1.404325 2.488522 14 C 2.848844 2.997869 5.891250 2.441207 3.846191 15 C 3.717771 3.809307 5.631962 2.953383 5.045480 16 C 1.733367 4.214873 7.179099 2.944609 4.279247 17 C 1.718071 6.317903 9.539672 4.986066 5.938679 18 C 2.539670 6.326352 8.791324 4.078908 5.341658 19 C 8.191774 11.532030 12.235157 7.952743 9.112618 20 C 3.986153 7.606821 9.483346 4.745821 6.033991 21 C 4.704406 8.679492 10.821096 6.055643 7.003149 22 C 6.078716 9.901857 11.612047 6.936557 7.901589 23 C 6.760760 10.171956 11.197728 6.738433 7.949527 24 C 6.292557 9.279741 9.911132 5.592469 7.110426 25 C 4.975537 7.967007 8.982793 4.463956 6.104078 26 C 5.264964 2.373999 3.622698 2.358604 2.976955 27 C 6.429327 3.622537 2.346883 2.646010 3.597202 28 C 7.599631 4.074954 1.344736 4.030288 4.596815 29 C 7.843148 3.614802 2.351426 4.943906 5.070046 30 C 6.923250 2.342291 3.608099 4.795635 4.648473 31 C 5.599393 1.354712 4.065254 3.684865 3.639281 32 H 8.067239 6.891141 6.626544 4.774048 3.125246 33 H 6.766777 3.347195 4.892528 4.257417 2.133258 34 H 4.128495 4.782002 5.735674 0.974179 3.236123 35 H 2.848600 2.275275 6.230513 3.357348 4.115235 36 H 2.454001 7.228592 10.618515 6.048628 6.863930 37 H 4.432402 8.683336 11.343825 6.556858 7.249604 38 H 6.777494 10.756163 12.651127 7.953426 8.739356 39 H 7.115051 9.725077 9.756066 5.781438 7.442455 40 H 4.914936 7.361437 7.990877 3.628447 5.628289 41 H 6.571790 4.511271 2.587193 2.247375 3.718433 42 H 8.877332 4.500973 2.596273 5.987301 6.031954 43 H 7.362410 2.555054 4.506447 5.765060 5.382096 44 H 4.131334 2.333155 6.145370 3.360437 2.075477 45 H 3.541263 3.867593 6.737374 2.709921 2.045587 46 H 4.208557 4.652422 5.517377 2.615200 5.169242 47 H 3.467465 4.384994 6.609740 3.938047 5.954657 48 H 4.613188 3.475226 4.914522 3.347472 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261329 0.000000 8 N 4.471121 6.430103 0.000000 9 N 9.126732 11.223919 7.624458 0.000000 10 C 1.320039 1.359441 5.757241 9.913795 0.000000 11 C 2.203449 1.321399 5.648809 11.281691 2.088121 12 C 2.437898 3.601960 3.345344 9.962424 3.474718 13 C 3.300947 4.375595 2.955880 9.968056 4.273115 14 C 4.630118 5.868069 2.474422 10.036921 5.726393 15 C 5.748115 6.878272 3.182411 10.375464 6.760769 16 C 4.755437 6.435859 1.302897 8.885156 6.014320 17 C 6.081114 8.070177 2.305124 7.760289 7.399237 18 C 5.278202 7.382665 1.379640 6.862141 6.585029 19 C 8.204250 10.357544 6.482204 1.159831 9.076493 20 C 5.642582 7.870206 2.463318 5.387537 6.872835 21 C 6.527398 8.778836 3.726332 4.831190 7.719745 22 C 7.234848 9.490252 4.871049 3.508653 8.321185 23 C 7.159192 9.373953 5.079626 2.595304 8.150833 24 C 6.359770 8.525837 4.247548 3.509397 7.349050 25 C 5.550429 7.734973 2.868459 4.832161 6.669654 26 C 3.994937 4.276662 4.420967 11.309339 4.591396 27 C 4.335435 4.331728 5.188054 11.483588 4.666881 28 C 5.397676 4.862190 6.539134 12.798244 5.478634 29 C 6.091513 5.320983 7.209260 13.882944 6.156638 30 C 5.855046 5.272344 6.682173 13.748353 6.099371 31 C 4.875223 4.768923 5.351418 12.526789 5.365532 32 H 2.099241 2.151314 6.390809 9.632856 1.080819 33 H 3.231600 2.148635 6.123378 12.218439 3.147720 34 H 3.263640 5.011621 1.927933 8.129965 4.385435 35 H 5.106342 6.101932 3.316546 10.930963 6.141921 36 H 6.952658 8.967996 3.347871 7.718484 8.259931 37 H 6.892670 9.098799 4.065755 5.634849 8.110436 38 H 8.053272 10.292605 5.827916 3.491080 9.109660 39 H 6.621133 8.673723 4.887683 3.492383 7.488076 40 H 5.162817 7.232250 2.525349 5.645731 6.252484 41 H 4.127698 4.409743 4.938398 10.682810 4.472997 42 H 7.027677 6.027930 8.283987 14.885519 6.964561 43 H 6.654032 5.950353 7.440836 14.657877 6.873055 44 H 3.262287 3.969375 4.037247 10.875545 4.124876 45 H 2.521332 4.195808 2.736932 9.113783 3.755199 46 H 5.644418 6.908435 3.002356 9.651899 6.641809 47 H 6.655789 7.875212 3.486565 10.576246 7.731732 48 H 6.075132 6.861170 4.184946 11.331851 6.939149 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345454 1.553563 0.000000 14 C 4.760664 2.549363 1.563847 0.000000 15 C 5.838841 3.921346 2.560203 1.535512 0.000000 16 C 5.442672 2.967925 2.521238 1.506469 2.487527 17 C 7.220245 4.774646 4.810314 3.917150 4.684114 18 C 6.667098 4.354995 4.256429 3.668954 4.359822 19 C 10.327672 8.891849 8.889492 8.909647 9.277389 20 C 7.370553 5.318436 5.261464 4.931489 5.495271 21 C 8.339290 6.338361 6.492148 6.137625 6.787245 22 C 9.209812 7.409983 7.554259 7.334121 7.902683 23 C 9.212924 7.603455 7.588101 7.528299 7.942772 24 C 8.345562 6.779617 6.570057 6.589325 6.879439 25 C 7.381619 5.594358 5.322431 5.229919 5.568339 26 C 3.218251 2.512387 1.526220 2.538082 3.003653 27 C 3.604266 3.567566 2.533089 3.629282 3.682497 28 C 4.236418 4.702365 3.806424 4.779040 4.685323 29 C 4.539993 5.064201 4.350957 5.133814 5.126552 30 C 4.234082 4.383358 3.849069 4.427642 4.659288 31 C 3.577142 3.107923 2.563021 3.125081 3.625378 32 H 3.131734 4.461311 5.201022 6.635834 7.615254 33 H 1.080481 2.855221 3.537828 4.813257 5.837745 34 H 4.371141 2.654340 1.924556 2.489199 3.077176 35 H 4.873934 2.750353 2.166500 1.092133 2.154566 36 H 8.144298 5.732658 5.869333 4.953828 5.684033 37 H 8.577734 6.487586 6.781265 6.303494 7.067171 38 H 10.037616 8.262337 8.510667 8.263550 8.883128 39 H 8.598843 7.242875 6.914802 7.064613 7.216557 40 H 6.848918 5.128745 4.619407 4.608399 4.789647 41 H 3.909939 3.807443 2.725240 3.871191 3.833301 42 H 5.363520 6.108768 5.433808 6.185496 6.094473 43 H 4.889656 5.066458 4.698350 5.102190 5.372341 44 H 2.734653 1.090386 2.190287 2.808425 4.227268 45 H 3.309233 1.090325 2.180518 2.761517 4.198261 46 H 6.021947 4.220153 2.781466 2.169398 1.092018 47 H 6.795400 4.715554 3.510929 2.171630 1.092361 48 H 5.800446 4.242453 2.824744 2.173949 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431361 0.000000 18 C 2.226565 1.365986 0.000000 19 C 7.735014 6.613742 5.702314 0.000000 20 C 3.596568 2.537525 1.474690 4.227706 0.000000 21 C 4.716964 3.034795 2.503551 3.719626 1.400218 22 C 5.972942 4.411645 3.775476 2.453561 2.420872 23 C 6.316509 5.202782 4.266848 1.435474 2.792233 24 C 5.538438 4.939318 3.764783 2.453885 2.420967 25 C 4.155804 3.756619 2.486835 3.720235 1.399821 26 C 3.866636 6.243144 5.748859 10.259928 6.750092 27 C 4.882343 7.241215 6.555602 10.499988 7.364998 28 C 6.138035 8.535042 7.909640 11.835977 8.746547 29 C 6.585721 8.991333 8.551661 12.881156 9.539878 30 C 5.874083 8.213806 7.955405 12.695070 9.080217 31 C 4.527642 6.847963 6.598214 11.452128 7.747516 32 H 6.810091 8.017825 7.115257 8.890807 7.194305 33 H 5.697999 7.609623 7.193087 11.233282 8.048779 34 H 2.454460 4.196826 3.177041 7.072846 3.773557 35 H 2.120027 4.267154 4.329068 9.790268 5.699084 36 H 3.489776 1.079772 2.208715 6.611332 2.939989 37 H 4.822897 2.753543 2.729177 4.584793 2.161081 38 H 6.859614 5.077213 4.648678 2.675223 3.403699 39 H 6.179891 5.875683 4.633385 2.675763 3.403947 40 H 3.778476 4.022968 2.686429 4.593755 2.150865 41 H 4.904331 7.144023 6.284336 9.742303 6.906693 42 H 7.650935 10.059154 9.629524 13.899882 10.611807 43 H 6.517586 8.772654 8.654738 13.586602 9.854612 44 H 3.356842 5.096072 4.951566 9.788381 6.059722 45 H 2.578826 3.930162 3.508463 8.030220 4.422985 46 H 2.771817 4.806140 4.202708 8.590893 5.103180 47 H 2.697498 4.501188 4.416754 9.468400 5.611670 48 H 3.440339 5.716554 5.412635 10.250041 6.538675 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407649 1.399662 0.000000 24 C 2.789113 2.426572 1.399113 0.000000 25 C 2.414309 2.789098 2.407625 1.386130 0.000000 26 C 8.006331 9.043060 8.998981 7.905693 6.703361 27 C 8.679780 9.582253 9.339093 8.133330 7.057949 28 C 10.062986 10.965595 10.699709 9.473833 8.422828 29 C 10.818816 11.821107 11.682123 10.511740 9.379250 30 C 10.293950 11.396750 11.420334 10.344053 9.121987 31 C 8.937385 10.064589 10.148291 9.122601 7.868163 32 H 7.952144 8.385426 8.109731 7.361113 6.873184 33 H 9.046289 10.004273 10.066016 9.180750 8.133549 34 H 5.092818 5.979310 5.819190 4.710000 3.527834 35 H 6.793365 8.061492 8.385854 7.534764 6.162477 36 H 2.942557 4.261889 5.272342 5.281362 4.281205 37 H 1.084411 2.133436 3.385718 3.873287 3.401885 38 H 2.146910 1.083866 2.157469 3.408321 3.872939 39 H 3.873088 3.408436 2.156917 1.083983 2.147661 40 H 3.395588 3.872649 3.390812 2.142500 1.083567 41 H 8.240177 9.027727 8.652624 7.394118 6.420565 42 H 11.896837 12.887994 12.721027 11.531011 10.420432 43 H 11.021312 12.176282 12.283248 11.253331 9.998535 44 H 6.997098 8.149443 8.469819 7.717745 6.493552 45 H 5.341404 6.429015 6.724718 6.024196 4.851267 46 H 6.461902 7.449039 7.319466 6.159755 4.928277 47 H 6.816985 7.974501 8.117405 7.144876 5.828549 48 H 7.844264 8.946424 8.938370 7.824963 6.542854 26 27 28 29 30 26 C 0.000000 27 C 1.393733 0.000000 28 C 2.405805 1.385327 0.000000 29 C 2.825143 2.428871 1.384958 0.000000 30 C 2.442996 2.785983 2.380801 1.390399 0.000000 31 C 1.394880 2.378973 2.720555 2.394031 1.384294 32 H 5.561889 5.495405 6.273999 7.041858 7.094896 33 H 3.048149 3.539564 3.914416 3.897681 3.446156 34 H 3.196834 3.609054 4.993429 5.876950 5.635022 35 H 2.758241 4.039961 4.998514 5.055472 4.099255 36 H 7.296765 8.316387 9.605169 10.031066 9.209043 37 H 8.304788 9.118921 10.487709 11.129132 10.479943 38 H 10.014383 10.598378 11.982585 12.807952 12.337873 39 H 8.132887 8.176126 9.463636 10.594374 10.568289 40 H 5.898899 6.138707 7.481888 8.487245 8.321011 41 H 2.145979 1.081633 2.146043 3.402905 3.867510 42 H 3.908120 3.404802 2.147609 1.083161 2.162274 43 H 3.410096 3.868882 3.377353 2.162256 1.083393 44 H 2.752040 3.992040 4.927485 4.986667 4.058171 45 H 3.461334 4.469215 5.690108 6.121485 5.430727 46 H 3.332419 3.678555 4.771012 5.476518 5.248676 47 H 4.010335 4.743167 5.667065 5.990359 5.425988 48 H 2.668838 3.205914 3.956932 4.271361 3.876175 31 32 33 34 35 31 C 0.000000 32 H 6.402673 0.000000 33 H 2.984586 4.162563 0.000000 34 H 4.434902 5.021220 4.936294 0.000000 35 H 2.823612 7.125697 4.719597 3.491880 0.000000 36 H 7.845566 8.831560 8.538709 5.236992 5.212236 37 H 9.101261 8.409946 9.218437 5.623285 6.806167 38 H 10.991097 9.131768 10.836286 7.000032 8.928310 39 H 9.423255 7.409097 9.460400 4.996425 8.072315 40 H 7.125163 6.520614 7.560810 2.753150 5.623829 41 H 3.366999 5.156298 4.121479 3.169275 4.522486 42 H 3.386793 7.800709 4.659717 6.930334 6.062795 43 H 2.135572 7.887659 3.963447 6.556613 4.571930 44 H 2.821016 5.160799 2.697769 3.633229 2.563427 45 H 4.113608 4.604291 3.797372 2.539266 3.069958 46 H 4.259155 7.388532 6.178367 2.649023 3.061370 47 H 4.433032 8.585712 6.758467 3.890575 2.512736 48 H 3.077189 7.833827 5.640299 3.743874 2.474055 36 37 38 39 40 36 H 0.000000 37 H 2.336512 0.000000 38 H 4.726892 2.457517 0.000000 39 H 6.291753 4.957227 4.303260 0.000000 40 H 4.747383 4.297977 4.956498 2.472218 0.000000 41 H 8.219758 8.790836 10.066163 7.334413 5.456611 42 H 11.094999 12.212205 13.879337 11.572901 9.508735 43 H 9.718816 11.123582 13.085622 11.529985 9.239112 44 H 5.986194 7.000417 8.945707 8.242394 6.075818 45 H 4.835719 5.446930 7.241095 6.598802 4.560784 46 H 5.817021 6.899380 8.476020 6.381021 4.040894 47 H 5.393169 7.007437 8.908383 7.555908 5.157726 48 H 6.714375 8.125915 9.936957 8.086063 5.700416 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950494 2.518631 0.000000 44 H 4.474777 5.983593 4.538036 0.000000 45 H 4.538544 7.176642 6.087178 1.772028 0.000000 46 H 3.518143 6.436460 6.083134 4.762104 4.410732 47 H 4.912019 6.909888 6.006460 4.907645 4.852635 48 H 3.563845 5.172658 4.574443 4.424447 4.755938 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774570 1.771214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319510 0.0729766 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4901321331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4476763997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000040 0.000027 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3673 3561. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3673 3672. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000001387 0.000002066 0.000002459 2 9 0.000001058 0.000002678 0.000002199 3 9 -0.000002526 -0.000001424 0.000000022 4 8 0.000000355 -0.000007422 0.000006034 5 7 0.000003521 0.000003340 -0.000010177 6 7 0.000004114 0.000002837 -0.000000552 7 7 -0.000003974 -0.000006321 0.000001571 8 7 -0.000003491 0.000001105 -0.000001557 9 7 -0.000000686 -0.000002062 -0.000003044 10 6 0.000006821 -0.000005364 0.000004398 11 6 -0.000001894 0.000000779 0.000001285 12 6 0.000001315 -0.000002283 0.000003846 13 6 0.000003819 0.000005156 -0.000000584 14 6 -0.000005945 -0.000000676 0.000004208 15 6 -0.000000336 0.000003007 0.000001289 16 6 0.000005804 -0.000001229 -0.000000022 17 6 -0.000003828 0.000000565 0.000000559 18 6 0.000000587 0.000003705 -0.000001346 19 6 0.000002687 -0.000004936 0.000001438 20 6 -0.000002116 -0.000000664 0.000000136 21 6 0.000001382 0.000000800 0.000002398 22 6 -0.000000867 -0.000000555 -0.000001820 23 6 -0.000002649 0.000000254 -0.000004624 24 6 -0.000000980 -0.000002381 -0.000001749 25 6 0.000002315 -0.000002654 -0.000000660 26 6 -0.000003408 0.000005097 -0.000001338 27 6 -0.000000852 0.000000707 -0.000002583 28 6 0.000002278 -0.000002034 0.000002603 29 6 -0.000005056 0.000003636 0.000000278 30 6 0.000000763 0.000001086 -0.000001791 31 6 0.000001739 -0.000003444 0.000004037 32 1 0.000002827 -0.000001935 -0.000001007 33 1 0.000001410 -0.000000564 -0.000000458 34 1 0.000001008 0.000003097 -0.000005388 35 1 -0.000001505 0.000002034 0.000000376 36 1 0.000000786 0.000000426 0.000001901 37 1 0.000001332 -0.000000619 0.000000548 38 1 0.000001127 -0.000001561 -0.000000302 39 1 -0.000001383 -0.000002145 -0.000000534 40 1 -0.000000887 -0.000000248 -0.000001597 41 1 -0.000000401 -0.000000401 -0.000000831 42 1 -0.000000588 0.000001264 0.000000213 43 1 0.000000564 0.000001764 0.000001642 44 1 0.000000458 0.000003839 -0.000001242 45 1 -0.000000150 -0.000000209 0.000000840 46 1 -0.000001723 -0.000000292 -0.000000785 47 1 -0.000002184 0.000001122 0.000000266 48 1 -0.000002029 0.000001056 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010177 RMS 0.000002668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006245 RMS 0.000001415 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 DE= 1.28D-09 DEPred=-3.82D-11 R=-3.36D+01 Trust test=-3.36D+01 RLast= 3.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00130 0.00255 0.00344 0.00510 Eigenvalues --- 0.00667 0.00754 0.00900 0.01096 0.01182 Eigenvalues --- 0.01423 0.01601 0.01646 0.01712 0.01821 Eigenvalues --- 0.01891 0.01966 0.01995 0.02067 0.02152 Eigenvalues --- 0.02157 0.02206 0.02230 0.02247 0.02308 Eigenvalues --- 0.02346 0.02373 0.02479 0.02573 0.02743 Eigenvalues --- 0.02920 0.03223 0.03652 0.04085 0.04505 Eigenvalues --- 0.04558 0.04731 0.04815 0.05114 0.05220 Eigenvalues --- 0.05536 0.05620 0.06124 0.06240 0.06733 Eigenvalues --- 0.07127 0.07720 0.07901 0.08627 0.10382 Eigenvalues --- 0.10651 0.11342 0.12337 0.13147 0.13340 Eigenvalues --- 0.14253 0.14454 0.14830 0.15124 0.15243 Eigenvalues --- 0.15491 0.15571 0.15757 0.15897 0.16037 Eigenvalues --- 0.16537 0.17568 0.17709 0.17990 0.18700 Eigenvalues --- 0.19752 0.19861 0.20490 0.21094 0.21636 Eigenvalues --- 0.21845 0.22457 0.22491 0.23123 0.23543 Eigenvalues --- 0.23698 0.24235 0.25066 0.25240 0.26016 Eigenvalues --- 0.26551 0.27578 0.28117 0.29085 0.29515 Eigenvalues --- 0.30649 0.31477 0.31640 0.32953 0.33161 Eigenvalues --- 0.33363 0.34063 0.34473 0.34649 0.34904 Eigenvalues --- 0.35071 0.35356 0.35452 0.35499 0.35594 Eigenvalues --- 0.35685 0.35796 0.36102 0.36161 0.36288 Eigenvalues --- 0.37055 0.37448 0.38276 0.39080 0.39221 Eigenvalues --- 0.40563 0.40795 0.41703 0.42242 0.43639 Eigenvalues --- 0.43763 0.44455 0.45788 0.46297 0.46343 Eigenvalues --- 0.47809 0.48293 0.48993 0.49144 0.49561 Eigenvalues --- 0.49684 0.51117 0.51354 0.52719 0.58426 Eigenvalues --- 0.60413 0.64452 1.26488 Eigenvalue 1 is 2.14D-06 Eigenvector: D18 D19 D17 D63 D65 1 -0.28352 -0.26727 -0.26695 0.21391 0.19521 D67 D52 D50 D13 D48 1 0.19302 0.19280 0.18870 0.18647 0.17272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 203 202 201 200 199 RFO step: Lambda=-8.87423400D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01585 0.50406 0.07709 0.19664 0.20635 Iteration 1 RMS(Cart)= 0.00005586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00001 0.00000 0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00001 0.00000 0.00001 2.65380 R6 1.84093 -0.00001 -0.00001 0.00000 -0.00001 1.84092 R7 2.55553 0.00000 0.00001 0.00000 0.00000 2.55554 R8 2.54031 -0.00001 -0.00001 0.00000 -0.00001 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 -0.00001 0.00000 -0.00001 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46212 0.00000 -0.00001 0.00000 -0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06053 0.00000 0.00001 0.00000 0.00001 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95524 0.00000 0.00002 0.00000 0.00002 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 -0.00001 0.00000 -0.00001 2.84681 R25 2.06383 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71265 0.00000 0.00001 0.00000 0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00001 0.00000 0.00001 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63594 -0.00001 -0.00001 0.00000 -0.00001 2.63593 R45 2.61789 0.00000 -0.00001 0.00000 -0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61719 0.00000 0.00001 0.00000 0.00001 2.61720 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00001 0.00000 0.00001 2.61594 R51 2.04732 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78828 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78568 0.00001 0.00001 0.00000 0.00001 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00905 -0.00001 -0.00001 0.00000 -0.00001 2.00903 A10 2.12272 0.00000 0.00001 0.00000 0.00001 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92896 0.00000 -0.00001 0.00000 -0.00001 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95452 0.00000 -0.00002 0.00000 -0.00002 1.95451 A16 1.90093 0.00000 -0.00002 0.00000 -0.00002 1.90091 A17 1.86002 0.00000 0.00002 0.00000 0.00002 1.86004 A18 1.93123 0.00000 -0.00001 0.00000 -0.00001 1.93122 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91787 A20 1.89717 0.00000 0.00001 0.00000 0.00001 1.89718 A21 1.91365 0.00000 0.00001 0.00000 0.00001 1.91367 A22 1.92945 0.00000 -0.00001 0.00000 -0.00001 1.92944 A23 1.86952 0.00000 0.00001 0.00000 0.00001 1.86952 A24 1.91509 0.00000 0.00001 0.00000 0.00001 1.91509 A25 1.90805 0.00000 -0.00001 0.00000 -0.00001 1.90804 A26 1.92751 0.00000 -0.00001 0.00000 -0.00001 1.92750 A27 1.94404 0.00000 -0.00001 0.00000 -0.00001 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92665 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91486 0.00000 0.00001 0.00000 0.00001 1.91487 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00001 0.00000 0.00000 1.88991 A33 1.92271 0.00000 0.00001 0.00000 0.00001 1.92272 A34 1.92544 0.00000 0.00001 0.00000 0.00000 1.92544 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 -0.00001 0.00000 -0.00001 1.89873 A37 1.89659 0.00000 -0.00001 0.00000 -0.00001 1.89658 A38 1.89089 0.00000 -0.00001 0.00000 -0.00001 1.89089 A39 1.98475 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14619 0.00000 -0.00001 0.00000 -0.00001 2.14617 A41 2.15216 0.00000 0.00002 0.00000 0.00002 2.15218 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92596 A43 2.10981 0.00000 0.00002 0.00000 0.00002 2.10983 A44 2.24719 0.00000 -0.00001 0.00000 -0.00001 2.24718 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07935 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09585 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09298 0.00000 -0.00001 0.00000 -0.00001 2.09297 A59 2.09835 0.00000 0.00001 0.00000 0.00001 2.09836 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 -0.00001 0.00000 -0.00001 2.09559 A62 2.09960 0.00000 0.00001 0.00000 0.00001 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08521 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09165 0.00000 0.00001 0.00000 0.00001 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 -0.00001 0.00000 -0.00001 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11870 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00001 0.00000 0.00001 3.14140 A85 3.14201 0.00000 -0.00002 0.00000 -0.00002 3.14200 D1 0.00023 0.00000 -0.00001 0.00000 -0.00001 0.00022 D2 3.12769 0.00000 -0.00001 0.00000 -0.00001 3.12769 D3 0.00807 0.00000 0.00002 0.00000 0.00002 0.00809 D4 -3.11300 0.00000 0.00002 0.00000 0.00002 -3.11299 D5 1.26208 0.00000 -0.00006 0.00000 -0.00006 1.26202 D6 -0.85153 0.00000 -0.00007 0.00000 -0.00007 -0.85160 D7 -2.95244 0.00000 -0.00006 0.00000 -0.00006 -2.95250 D8 0.00517 0.00000 -0.00002 0.00000 -0.00002 0.00515 D9 3.08649 0.00000 0.00003 0.00000 0.00003 3.08652 D10 -0.00622 0.00000 0.00002 0.00000 0.00002 -0.00620 D11 -3.14043 0.00000 -0.00001 0.00000 -0.00002 -3.14044 D12 -3.08112 0.00000 -0.00004 0.00000 -0.00004 -3.08116 D13 0.06786 0.00000 -0.00007 0.00000 -0.00007 0.06778 D14 -1.58404 0.00000 -0.00002 0.00001 -0.00002 -1.58405 D15 2.55744 0.00000 0.00001 0.00001 0.00002 2.55746 D16 0.51364 0.00000 0.00000 0.00001 0.00001 0.51365 D17 1.48421 0.00000 0.00004 0.00001 0.00005 1.48425 D18 -0.65750 0.00000 0.00007 0.00001 0.00008 -0.65742 D19 -2.70130 0.00000 0.00006 0.00001 0.00007 -2.70123 D20 -0.00264 0.00000 0.00001 0.00000 0.00001 -0.00263 D21 3.13200 0.00000 0.00001 0.00000 0.00000 3.13200 D22 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D23 -3.13542 0.00000 0.00001 0.00000 0.00001 -3.13541 D24 0.00423 0.00000 -0.00001 0.00000 -0.00001 0.00422 D25 3.13810 0.00000 0.00002 0.00000 0.00003 3.13812 D26 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D27 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D28 0.01511 0.00000 0.00001 0.00000 0.00001 0.01513 D29 -3.13635 0.00000 -0.00002 0.00000 -0.00002 -3.13637 D30 0.95121 0.00000 -0.00002 0.00001 -0.00001 0.95120 D31 3.07347 0.00000 -0.00002 0.00001 -0.00001 3.07345 D32 -1.09343 0.00000 -0.00003 0.00001 -0.00002 -1.09345 D33 3.07562 0.00000 -0.00006 0.00001 -0.00005 3.07556 D34 -1.08531 0.00000 -0.00006 0.00001 -0.00005 -1.08537 D35 1.03098 0.00000 -0.00007 0.00001 -0.00006 1.03092 D36 -1.11240 0.00000 -0.00005 0.00001 -0.00004 -1.11244 D37 1.00986 0.00000 -0.00005 0.00001 -0.00004 1.00982 D38 3.12615 0.00000 -0.00006 0.00001 -0.00005 3.12610 D39 -1.04169 0.00000 -0.00001 0.00000 -0.00001 -1.04170 D40 1.09009 0.00000 -0.00001 0.00000 -0.00001 1.09008 D41 -3.13000 0.00000 0.00000 0.00000 0.00000 -3.13000 D42 3.12874 0.00000 -0.00002 0.00000 -0.00002 3.12871 D43 -1.02267 0.00000 -0.00003 0.00000 -0.00003 -1.02269 D44 1.04042 0.00000 -0.00002 0.00000 -0.00002 1.04041 D45 1.02419 0.00000 -0.00001 0.00000 -0.00001 1.02418 D46 -3.12722 0.00000 -0.00001 0.00000 -0.00001 -3.12723 D47 -1.06413 0.00000 0.00000 0.00000 0.00000 -1.06413 D48 -0.02911 0.00000 0.00003 -0.00001 0.00003 -0.02908 D49 -3.13863 0.00000 0.00001 0.00000 0.00001 -3.13862 D50 2.04318 0.00000 0.00005 -0.00001 0.00004 2.04322 D51 -1.06634 0.00000 0.00003 0.00000 0.00002 -1.06632 D52 -2.13126 0.00000 0.00004 0.00000 0.00004 -2.13122 D53 1.04241 0.00000 0.00002 0.00000 0.00002 1.04243 D54 1.00681 0.00000 -0.00004 0.00000 -0.00004 1.00677 D55 3.10336 0.00000 -0.00004 0.00000 -0.00004 3.10332 D56 -1.08917 0.00000 -0.00004 0.00000 -0.00004 -1.08922 D57 -1.13177 0.00000 -0.00003 0.00000 -0.00003 -1.13181 D58 0.96478 0.00000 -0.00003 0.00000 -0.00003 0.96474 D59 3.05543 0.00000 -0.00003 0.00000 -0.00004 3.05539 D60 3.08477 0.00000 -0.00004 0.00000 -0.00004 3.08473 D61 -1.10187 0.00000 -0.00004 0.00000 -0.00004 -1.10191 D62 0.98878 0.00000 -0.00004 0.00000 -0.00005 0.98874 D63 2.36953 0.00000 0.00007 -0.00001 0.00006 2.36959 D64 -0.78754 0.00000 0.00007 -0.00001 0.00006 -0.78748 D65 -1.76478 0.00000 0.00006 -0.00001 0.00005 -1.76474 D66 1.36133 0.00000 0.00005 -0.00001 0.00005 1.36138 D67 0.30952 0.00000 0.00006 -0.00001 0.00005 0.30957 D68 -2.84755 0.00000 0.00006 -0.00001 0.00005 -2.84750 D69 -0.01464 0.00000 -0.00002 0.00000 -0.00002 -0.01466 D70 3.13767 0.00000 0.00001 0.00000 0.00001 3.13768 D71 3.10437 0.00000 -0.00002 0.00000 -0.00002 3.10435 D72 -0.02650 0.00000 0.00001 0.00000 0.00001 -0.02649 D73 2.83212 0.00000 -0.00007 0.00000 -0.00007 2.83206 D74 -0.30731 0.00000 -0.00006 0.00000 -0.00006 -0.30737 D75 -0.32068 0.00000 -0.00010 0.00000 -0.00010 -0.32078 D76 2.82308 0.00000 -0.00010 0.00000 -0.00009 2.82298 D77 3.13246 0.00000 -0.00001 0.00000 0.00000 3.13246 D78 -0.02777 0.00000 0.00001 0.00000 0.00001 -0.02776 D79 -0.01128 0.00000 -0.00001 0.00000 -0.00001 -0.01129 D80 3.11167 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13610 0.00000 0.00001 0.00000 0.00001 -3.13610 D82 -0.00094 0.00000 0.00002 0.00000 0.00001 -0.00093 D83 0.00761 0.00000 0.00001 0.00000 0.00001 0.00762 D84 -3.14041 0.00000 0.00002 0.00000 0.00002 -3.14040 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13918 0.00000 0.00001 0.00000 0.00001 3.13918 D87 -3.11593 0.00000 -0.00001 0.00000 -0.00001 -3.11594 D88 0.01598 0.00000 -0.00001 0.00000 -0.00001 0.01597 D89 3.13810 0.00000 -0.00001 -0.00001 -0.00002 3.13808 D90 0.00049 0.00000 -0.00001 0.00000 0.00000 0.00048 D91 0.00617 0.00000 -0.00001 -0.00001 -0.00002 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14147 0.00000 0.00001 0.00001 0.00002 3.14150 D94 0.00300 0.00000 0.00001 0.00001 0.00001 0.00301 D95 -0.00410 0.00000 0.00001 0.00000 0.00001 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13515 0.00000 -0.00002 0.00000 -0.00002 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00332 0.00000 -0.00001 0.00000 -0.00001 0.00331 D101 -3.10954 0.00000 -0.00001 0.00000 -0.00001 -3.10955 D102 0.02706 0.00000 -0.00002 0.00000 -0.00001 0.02705 D103 0.00170 0.00000 0.00001 0.00000 0.00001 0.00171 D104 3.13830 0.00000 0.00000 0.00000 0.00001 3.13831 D105 -0.02233 0.00000 0.00002 0.00000 0.00002 -0.02230 D106 3.10857 0.00000 0.00000 -0.00001 -0.00001 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00193 D109 3.13923 0.00000 0.00002 0.00000 0.00002 3.13925 D110 -0.00038 0.00000 0.00001 0.00000 0.00001 -0.00037 D111 0.00266 0.00000 0.00002 0.00000 0.00002 0.00268 D112 -3.13695 0.00000 0.00001 0.00000 0.00001 -3.13693 D113 -3.14044 0.00000 -0.00002 0.00000 -0.00002 -3.14047 D114 0.00056 0.00000 -0.00003 0.00000 -0.00003 0.00053 D115 -0.00084 0.00000 -0.00002 0.00000 -0.00002 -0.00086 D116 3.14016 0.00000 -0.00002 0.00000 -0.00002 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14033 0.00000 0.00001 0.00000 0.00001 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13181 0.00000 -0.00001 0.00000 -0.00001 3.13180 D122 0.00073 0.00000 0.00001 0.00000 0.00002 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.277211D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992870 7.927264 6.676621 2 9 0 -2.008224 10.811952 2.835788 3 9 0 2.410657 9.471208 -0.001257 4 8 0 1.072968 8.393574 4.469786 5 7 0 1.117558 11.168657 5.085048 6 7 0 2.150449 10.905439 5.917305 7 7 0 2.702078 12.547899 4.464173 8 7 0 -0.511192 7.358212 6.486002 9 7 0 3.789616 4.282770 11.979348 10 6 0 3.071517 11.757063 5.506370 11 6 0 1.466677 12.143151 4.227418 12 6 0 -0.104997 10.395906 5.144847 13 6 0 -0.064657 9.168946 4.192747 14 6 0 -1.365131 8.318993 4.371654 15 6 0 -1.373258 7.103715 3.433126 16 6 0 -1.499131 7.858967 5.799890 17 6 0 -2.209188 7.235620 8.040158 18 6 0 -0.890801 7.007284 7.765124 19 6 0 2.997902 4.745120 11.268976 20 6 0 0.109868 6.429481 8.681375 21 6 0 -0.108313 6.399047 10.064158 22 6 0 0.832875 5.844372 10.916441 23 6 0 2.017665 5.316994 10.389947 24 6 0 2.251531 5.349770 9.010910 25 6 0 1.300905 5.903270 8.167522 26 6 0 0.061707 9.652642 2.750730 27 6 0 1.187196 9.326285 1.996236 28 6 0 1.312101 9.800869 0.700748 29 6 0 0.351375 10.601342 0.105455 30 6 0 -0.777128 10.933125 0.846805 31 6 0 -0.900393 10.457870 2.141107 32 1 0 4.041861 11.814061 5.978973 33 1 0 0.798874 12.522188 3.467279 34 1 0 0.906305 7.948039 5.319924 35 1 0 -2.219953 8.956325 4.135335 36 1 0 -2.757669 7.021943 8.945376 37 1 0 -1.011556 6.826210 10.485619 38 1 0 0.658284 5.826267 11.986001 39 1 0 3.170406 4.941424 8.606018 40 1 0 1.475855 5.925029 7.098391 41 1 0 1.960868 8.706609 2.429092 42 1 0 0.483687 10.955191 -0.909692 43 1 0 -1.560756 11.556275 0.432863 44 1 0 -0.945944 11.045304 4.899818 45 1 0 -0.211068 10.061045 6.177042 46 1 0 -0.493686 6.482370 3.614206 47 1 0 -2.269520 6.501841 3.599616 48 1 0 -1.364713 7.426082 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903361 0.000000 3 F 8.727882 5.419680 0.000000 4 O 4.649581 4.244083 4.789669 0.000000 5 N 5.471320 3.867418 5.515790 2.842819 0.000000 6 N 5.991646 5.176780 6.095417 3.092854 1.352331 7 N 7.660133 5.277509 5.430563 4.462336 2.190548 8 N 2.553210 5.243422 7.422026 2.765260 4.374355 9 N 9.348976 12.643174 13.128454 8.981782 10.103796 10 C 7.267299 5.816272 5.999652 4.047438 2.083673 11 C 6.607561 3.972866 5.090389 3.777972 1.344267 12 C 4.096381 3.021113 5.802238 2.419223 1.447535 13 C 4.035571 2.884140 4.879366 1.404329 2.488509 14 C 2.848835 2.997881 5.891224 2.441213 3.846200 15 C 3.717746 3.809333 5.631876 2.953375 5.045470 16 C 1.733372 4.214878 7.179071 2.944601 4.279265 17 C 1.718069 6.317911 9.539663 4.986077 5.938745 18 C 2.539664 6.326332 8.791314 4.078902 5.341660 19 C 8.191771 11.531973 12.235151 7.952708 9.112545 20 C 3.986148 7.606790 9.483345 4.745810 6.033970 21 C 4.704415 8.679442 10.821088 6.055622 7.003104 22 C 6.078720 9.901800 11.612040 6.936529 7.901532 23 C 6.760751 10.171905 11.197726 6.738405 7.949472 24 C 6.292544 9.279712 9.911141 5.592455 7.110395 25 C 4.975524 7.966987 8.982799 4.463947 6.104061 26 C 5.264978 2.373994 3.622695 2.358612 2.976939 27 C 6.429325 3.622536 2.346878 2.646025 3.597213 28 C 7.599621 4.074953 1.344735 4.030299 4.596823 29 C 7.843143 3.614801 2.351432 4.943918 5.070032 30 C 6.923256 2.342293 3.608099 4.795640 4.648443 31 C 5.599404 1.354713 4.065252 3.684863 3.639249 32 H 8.067301 6.891108 6.626684 4.774065 3.125252 33 H 6.766870 3.347162 4.892551 4.257417 2.133257 34 H 4.128514 4.781988 5.735685 0.974172 3.236074 35 H 2.848597 2.275302 6.230493 3.357362 4.115258 36 H 2.454011 7.228616 10.618508 6.048641 6.864018 37 H 4.432425 8.683282 11.343814 6.556838 7.249561 38 H 6.777509 10.756101 12.651117 7.953396 8.739291 39 H 7.115039 9.725064 9.756093 5.781436 7.442435 40 H 4.914910 7.361427 7.990885 3.628443 5.628282 41 H 6.571789 4.511271 2.587183 2.247397 3.718462 42 H 8.877327 4.500973 2.596280 5.987313 6.031938 43 H 7.362417 2.555053 4.506449 5.765061 5.382048 44 H 4.131478 2.333047 6.145330 3.360447 2.075467 45 H 3.541331 3.867506 6.737412 2.709969 2.045605 46 H 4.208566 4.652423 5.517240 2.615172 5.169214 47 H 3.467424 4.385061 6.609650 3.938029 5.954659 48 H 4.613152 3.475249 4.914453 3.347502 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471081 6.430066 0.000000 9 N 9.126608 11.223767 7.624444 0.000000 10 C 1.320036 1.359443 5.757201 9.913635 0.000000 11 C 2.203451 1.321397 5.648788 11.281580 2.088133 12 C 2.437899 3.601952 3.345336 9.962371 3.474721 13 C 3.300940 4.375594 2.955870 9.968013 4.273119 14 C 4.630124 5.868083 2.474425 10.036908 5.726408 15 C 5.748110 6.878268 3.182448 10.375495 6.760770 16 C 4.755441 6.435867 1.302893 8.885141 6.014327 17 C 6.081161 8.070224 2.305129 7.760295 7.399282 18 C 5.278186 7.382647 1.379640 6.862140 6.585008 19 C 8.204151 10.357423 6.482193 1.159830 9.076364 20 C 5.642540 7.870158 2.463315 5.387535 6.872783 21 C 6.527324 8.778753 3.726326 4.831194 7.719655 22 C 7.234761 9.490151 4.871039 3.508659 8.321076 23 C 7.159112 9.373858 5.079614 2.595308 8.150731 24 C 6.359722 8.525777 4.247544 3.509390 7.348984 25 C 5.550397 7.734933 2.868460 4.832155 6.669609 26 C 3.994940 4.276676 4.420958 11.309297 4.591416 27 C 4.335478 4.331786 5.188047 11.483560 4.666946 28 C 5.397719 4.862260 6.539123 12.798215 5.478708 29 C 6.091531 5.321025 7.209250 13.882910 6.156683 30 C 5.855037 5.272354 6.682160 13.748305 6.099385 31 C 4.875206 4.768926 5.351399 12.526733 5.365536 32 H 2.099246 2.151316 6.390771 9.632677 1.080819 33 H 3.231603 2.148637 6.123366 12.218341 3.147732 34 H 3.263584 5.011569 1.927935 8.129921 4.385381 35 H 5.106357 6.101961 3.316545 10.930946 6.141948 36 H 6.952725 8.968066 3.347873 7.718484 8.259996 37 H 6.892596 9.098716 4.065751 5.634853 8.110346 38 H 8.053174 10.292489 5.827908 3.491084 9.109536 39 H 6.621100 8.673678 4.887689 3.492363 7.488025 40 H 5.162803 7.232230 2.525350 5.645728 6.252463 41 H 4.127764 4.409814 4.938398 10.682793 4.473081 42 H 7.027693 6.027968 8.283980 14.885486 6.964605 43 H 6.654002 5.950339 7.440820 14.657819 6.873046 44 H 3.262284 3.969338 4.037280 10.875529 4.124864 45 H 2.521355 4.195806 2.736939 9.113764 3.755216 46 H 5.644401 6.908401 3.002435 9.651969 6.641788 47 H 6.655786 7.875218 3.486590 10.576262 7.731736 48 H 6.075149 6.861189 4.184988 11.331901 6.939177 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345457 1.553561 0.000000 14 C 4.760685 2.549379 1.563860 0.000000 15 C 5.838840 3.921352 2.560203 1.535514 0.000000 16 C 5.442694 2.967955 2.521243 1.506466 2.487533 17 C 7.220307 4.774710 4.810336 3.917149 4.684113 18 C 6.667098 4.355008 4.256426 3.668952 4.359847 19 C 10.327587 8.891812 8.889461 8.909640 9.277422 20 C 7.370529 5.318433 5.261455 4.931489 5.495305 21 C 8.339236 6.338336 6.492126 6.137621 6.787284 22 C 9.209743 7.409951 7.554232 7.334114 7.902720 23 C 9.212860 7.603428 7.588075 7.528291 7.942801 24 C 8.345527 6.779613 6.570047 6.589327 6.879468 25 C 7.381600 5.594364 5.322427 5.229922 5.568368 26 C 3.218258 2.512375 1.526218 2.538085 3.003634 27 C 3.604305 3.567577 2.533092 3.629273 3.682445 28 C 4.236458 4.702366 3.806422 4.779024 4.685262 29 C 4.540005 5.064183 4.350954 5.133805 5.126515 30 C 4.234072 4.383324 3.849062 4.427639 4.659272 31 C 3.577134 3.107885 2.563008 3.125078 3.625365 32 H 3.131744 4.461318 5.201031 6.635852 7.615262 33 H 1.080481 2.855222 3.537828 4.813279 5.837738 34 H 4.371104 2.654324 1.924554 2.489226 3.077222 35 H 4.873969 2.750372 2.166519 1.092136 2.154567 36 H 8.144384 5.732741 5.869362 4.953830 5.684028 37 H 8.577680 6.487559 6.781244 6.303491 7.067213 38 H 10.037536 8.262299 8.510637 8.263545 8.883169 39 H 8.598820 7.242882 6.914805 7.064624 7.216592 40 H 6.848914 5.128759 4.619409 4.608402 4.789667 41 H 3.909990 3.807473 2.725250 3.871184 3.833243 42 H 5.363526 6.108747 5.433805 6.185489 6.094438 43 H 4.889624 5.066408 4.698339 5.102189 5.372339 44 H 2.734617 1.090390 2.190282 2.808459 4.227281 45 H 3.309234 1.090325 2.180528 2.761527 4.198281 46 H 6.021918 4.220155 2.781450 2.169408 1.092019 47 H 6.795416 4.715574 3.510936 2.171636 1.092362 48 H 5.800458 4.242460 2.824763 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735002 6.613746 5.702314 0.000000 20 C 3.596564 2.537527 1.474691 4.227705 0.000000 21 C 4.716961 3.034815 2.503557 3.719628 1.400220 22 C 5.972935 4.411658 3.775478 2.453564 2.420870 23 C 6.316495 5.202780 4.266844 1.435478 2.792227 24 C 5.538428 4.939311 3.764782 2.453882 2.420968 25 C 4.155795 3.756611 2.486835 3.720232 1.399826 26 C 3.866634 6.243156 5.748854 10.259899 6.750084 27 C 4.882332 7.241222 6.555601 10.499973 7.364999 28 C 6.138017 8.535040 7.909633 11.835961 8.746544 29 C 6.585711 8.991333 8.551653 12.881135 9.539872 30 C 5.874078 8.213810 7.955393 12.695035 9.080202 31 C 4.527635 6.847967 6.598197 11.452083 7.747494 32 H 6.810098 8.017869 7.115236 8.890664 7.194251 33 H 5.698029 7.609695 7.193096 11.233209 8.048765 34 H 2.454471 4.196845 3.177045 7.072814 3.773551 35 H 2.120029 4.267152 4.329061 9.790256 5.699079 36 H 3.489786 1.079772 2.208711 6.611326 2.939979 37 H 4.822901 2.753583 2.729188 4.584794 2.161084 38 H 6.859612 5.077238 4.648685 2.675223 3.403700 39 H 6.179886 5.875675 4.633389 2.675750 3.403951 40 H 3.778461 4.022948 2.686423 4.593755 2.150867 41 H 4.904322 7.144035 6.284342 9.742299 6.906704 42 H 7.650925 10.059155 9.629517 13.899863 10.611803 43 H 6.517581 8.772654 8.654721 13.586557 9.854591 44 H 3.356917 5.096196 4.951628 9.788382 6.059764 45 H 2.578856 3.930230 3.508489 8.030214 4.423002 46 H 2.771850 4.806182 4.202779 8.590968 5.103262 47 H 2.697497 4.501165 4.416763 9.468415 5.611685 48 H 3.440343 5.716549 5.412662 10.250093 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414316 2.789100 2.407621 1.386129 0.000000 26 C 8.006310 9.043034 8.998958 7.905686 6.703360 27 C 8.679771 9.582240 9.339084 8.133334 7.057956 28 C 10.062972 10.965579 10.699698 9.473837 8.422833 29 C 10.818796 11.821084 11.682107 10.511742 9.379254 30 C 10.293919 11.396714 11.420305 10.344043 9.121982 31 C 8.937347 10.064546 10.148253 9.122582 7.868150 32 H 7.952047 8.385307 8.109620 7.361044 6.873139 33 H 9.046251 10.004220 10.065963 9.180721 8.133536 34 H 5.092797 5.979283 5.819163 4.709990 3.527833 35 H 6.793353 8.061478 8.385840 7.534762 6.162477 36 H 2.942577 4.261899 5.272329 5.281338 4.281181 37 H 1.084410 2.133435 3.385715 3.873291 3.401892 38 H 2.146911 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240181 9.027728 8.652626 7.394131 6.420580 42 H 11.896818 12.887972 12.721014 11.531017 10.420440 43 H 11.021272 12.176236 12.283210 11.253316 9.998526 44 H 6.997123 8.149457 8.469831 7.717773 6.493592 45 H 5.341391 6.429001 6.724719 6.024227 4.851306 46 H 6.461991 7.449124 7.319539 6.159822 4.928346 47 H 6.817014 7.974525 8.117414 7.144877 5.828549 48 H 7.844306 8.946468 8.938417 7.825015 6.542903 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561916 5.495483 6.274089 7.041916 7.094918 33 H 3.048140 3.539570 3.914419 3.897661 3.446127 34 H 3.196838 3.609067 4.993439 5.876959 5.635022 35 H 2.758253 4.039961 4.998504 5.055466 4.099257 36 H 7.296786 8.316399 9.605173 10.031074 9.209057 37 H 8.304765 9.118910 10.487692 11.129106 10.479907 38 H 10.014353 10.598362 11.982565 12.807923 12.337832 39 H 8.132895 8.176145 9.463657 10.594394 10.568297 40 H 5.898904 6.138718 7.481898 8.487256 8.321015 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083391 44 H 2.751989 3.992005 4.927431 4.986587 4.058078 45 H 3.461331 4.469245 5.690126 6.121473 5.430688 46 H 3.332368 3.678458 4.770906 5.476440 5.248626 47 H 4.010332 4.743121 5.667012 5.990338 5.426000 48 H 2.668839 3.205885 3.956887 4.271331 3.876161 31 32 33 34 35 31 C 0.000000 32 H 6.402683 0.000000 33 H 2.984569 4.162573 0.000000 34 H 4.434894 5.021173 4.936261 0.000000 35 H 2.823618 7.125726 4.719639 3.491903 0.000000 36 H 7.845581 8.831622 8.538808 5.237009 5.212242 37 H 9.101220 8.409848 9.218402 5.623265 6.806154 38 H 10.991049 9.131629 10.836224 7.000001 8.928296 39 H 9.423251 7.409044 9.460380 4.996429 8.072324 40 H 7.125158 6.520597 7.560806 2.753163 5.623830 41 H 3.366997 5.156399 4.121493 3.169296 4.522487 42 H 3.386794 7.800767 4.659688 6.930345 6.062790 43 H 2.135573 7.887656 3.963398 6.556609 4.571933 44 H 2.820929 5.160791 2.697730 3.633231 2.563467 45 H 4.113564 4.604314 3.797371 2.539285 3.069950 46 H 4.259112 7.388521 6.178326 2.649082 3.061377 47 H 4.433048 8.585717 6.758486 3.890605 2.512756 48 H 3.077182 7.833865 5.640295 3.743945 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726920 2.457519 0.000000 39 H 6.291724 4.957230 4.303253 0.000000 40 H 4.747346 4.297983 4.956501 2.472230 0.000000 41 H 8.219772 8.790839 10.066161 7.334441 5.456628 42 H 11.095007 12.212180 13.879309 11.572925 9.508750 43 H 9.718829 11.123536 13.085569 11.529988 9.239113 44 H 5.986344 7.000445 8.945719 8.242427 6.075858 45 H 4.835803 5.446905 7.241072 6.598850 4.560836 46 H 5.817055 6.899474 8.476110 6.381087 4.040949 47 H 5.393138 7.007477 8.908416 7.555909 5.157710 48 H 6.714363 8.125953 9.937003 8.086128 5.700464 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474767 5.983508 4.537926 0.000000 45 H 4.538605 7.176627 6.087115 1.772035 0.000000 46 H 3.518035 6.436384 6.083099 4.762111 4.410773 47 H 4.911956 6.909871 6.006494 4.907691 4.852657 48 H 3.563819 5.172630 4.574440 4.424437 4.755956 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4906151794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4481595074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000045 -0.000025 0.000018 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3667 3577. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2909 1527. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000205 0.000001781 0.000001137 2 9 0.000000330 0.000001864 0.000001226 3 9 -0.000001697 -0.000000379 -0.000000602 4 8 -0.000000794 -0.000000009 -0.000000422 5 7 0.000000790 -0.000000713 -0.000000295 6 7 0.000002064 -0.000000894 -0.000000178 7 7 0.000001514 -0.000001813 0.000000003 8 7 -0.000000840 0.000000350 0.000000323 9 7 -0.000000283 -0.000002970 -0.000002260 10 6 0.000002338 -0.000001535 -0.000000340 11 6 0.000002032 -0.000000218 -0.000000370 12 6 0.000000955 0.000000091 0.000000248 13 6 0.000000292 0.000000246 0.000000155 14 6 -0.000000321 0.000001445 0.000000742 15 6 -0.000001707 0.000001338 0.000000345 16 6 -0.000000044 0.000000850 0.000000625 17 6 0.000000473 0.000001081 0.000000964 18 6 -0.000000012 0.000000303 0.000000162 19 6 0.000000176 -0.000003029 -0.000000842 20 6 0.000000120 -0.000000206 -0.000000143 21 6 0.000000582 -0.000000511 -0.000000521 22 6 0.000000275 -0.000001124 -0.000000733 23 6 0.000000213 -0.000001485 -0.000001286 24 6 -0.000000948 -0.000001497 -0.000001454 25 6 -0.000001006 -0.000001082 -0.000000593 26 6 -0.000000410 0.000000569 0.000000242 27 6 -0.000000902 -0.000000075 -0.000000132 28 6 -0.000000960 0.000000246 -0.000000633 29 6 -0.000000441 0.000000663 0.000000326 30 6 -0.000000461 0.000001200 0.000000962 31 6 0.000000035 0.000001536 0.000000707 32 1 0.000002390 -0.000002468 -0.000000934 33 1 0.000001673 -0.000000036 0.000000651 34 1 -0.000000480 -0.000000250 -0.000000444 35 1 -0.000000098 0.000001864 0.000001051 36 1 0.000000380 0.000001421 0.000001074 37 1 0.000000727 0.000000116 0.000000242 38 1 0.000000921 -0.000001200 -0.000000472 39 1 -0.000000941 -0.000002221 -0.000001584 40 1 -0.000000985 -0.000000904 -0.000000842 41 1 -0.000000994 -0.000000551 -0.000000522 42 1 -0.000000918 0.000000820 0.000000322 43 1 -0.000000103 0.000001950 0.000001177 44 1 0.000001321 0.000000922 0.000000844 45 1 0.000001271 0.000000277 0.000000684 46 1 -0.000001924 0.000000890 0.000000140 47 1 -0.000001975 0.000001850 0.000000681 48 1 -0.000001832 0.000001499 0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003029 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000629 RMS 0.000000141 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 DE= -1.29D-09 DEPred=-1.28D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00001 0.00136 0.00219 0.00472 0.00611 Eigenvalues --- 0.00644 0.00926 0.01010 0.01254 0.01477 Eigenvalues --- 0.01635 0.01663 0.01772 0.01825 0.01835 Eigenvalues --- 0.01927 0.01946 0.02067 0.02090 0.02164 Eigenvalues --- 0.02180 0.02200 0.02218 0.02265 0.02301 Eigenvalues --- 0.02410 0.02496 0.02642 0.02729 0.03046 Eigenvalues --- 0.03235 0.03512 0.03692 0.04072 0.04760 Eigenvalues --- 0.04785 0.04927 0.05154 0.05371 0.05491 Eigenvalues --- 0.05539 0.05651 0.06075 0.06325 0.07185 Eigenvalues --- 0.07497 0.08254 0.08331 0.08918 0.10895 Eigenvalues --- 0.11341 0.11474 0.12978 0.13517 0.13863 Eigenvalues --- 0.13995 0.14272 0.14612 0.15080 0.15190 Eigenvalues --- 0.15540 0.15650 0.15795 0.15956 0.16091 Eigenvalues --- 0.16865 0.16990 0.17592 0.18656 0.19090 Eigenvalues --- 0.20266 0.20599 0.20840 0.20872 0.21661 Eigenvalues --- 0.21918 0.22595 0.22770 0.23256 0.23820 Eigenvalues --- 0.23931 0.24370 0.24953 0.25274 0.26710 Eigenvalues --- 0.27258 0.27647 0.28922 0.29439 0.30160 Eigenvalues --- 0.30926 0.31532 0.31845 0.32699 0.33439 Eigenvalues --- 0.33812 0.33966 0.34398 0.34619 0.34749 Eigenvalues --- 0.35214 0.35296 0.35399 0.35548 0.35614 Eigenvalues --- 0.35754 0.35896 0.36045 0.36176 0.36437 Eigenvalues --- 0.36669 0.37303 0.38169 0.38623 0.39856 Eigenvalues --- 0.40164 0.41577 0.42517 0.42856 0.43905 Eigenvalues --- 0.44594 0.44941 0.46190 0.46606 0.46876 Eigenvalues --- 0.47550 0.48458 0.49162 0.49415 0.50083 Eigenvalues --- 0.50213 0.51983 0.52433 0.54153 0.60718 Eigenvalues --- 0.61742 0.65370 1.26992 Eigenvalue 1 is 1.21D-05 Eigenvector: D68 D66 D64 D41 D44 1 0.21865 0.20731 0.20171 -0.19666 -0.19382 D39 D42 D47 D40 D43 1 -0.17800 -0.17516 -0.17484 -0.17035 -0.16751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 204 203 202 201 200 RFO step: Lambda=-8.41857515D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.33316 0.01347 0.60655 -0.00443 0.05125 Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00001 0.00001 3.27561 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 -0.00001 -0.00001 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00001 0.00001 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 -0.00001 1.86003 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89717 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91366 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92943 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92665 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91487 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98475 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15217 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00001 0.00000 2.09186 A58 2.09297 0.00000 0.00000 -0.00001 0.00000 2.09296 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 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0.01597 0.00000 0.00000 0.00001 0.00001 0.01598 D89 3.13808 0.00000 0.00000 0.00001 0.00002 3.13810 D90 0.00048 0.00000 0.00000 0.00001 0.00001 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13145 D93 3.14150 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 -0.00001 -0.00001 0.00300 D95 -0.00410 0.00000 0.00000 0.00001 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D98 -3.13516 0.00000 0.00000 -0.00001 -0.00001 -3.13517 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13845 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 -0.00001 -0.00001 -3.10956 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00001 0.00001 3.13832 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13925 0.00000 0.00000 0.00001 0.00001 3.13925 D110 -0.00037 0.00000 0.00000 0.00001 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 -0.00001 -0.00001 -3.14047 D114 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 D115 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D116 3.14014 0.00000 0.00000 0.00001 0.00001 3.14015 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D119 -3.14032 0.00000 0.00000 -0.00002 -0.00001 -3.14034 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 0.00001 0.00001 3.13180 D122 0.00075 0.00000 0.00000 0.00001 0.00001 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.233474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992872 7.927263 6.676607 2 9 0 -2.008231 10.811946 2.835825 3 9 0 2.410615 9.471247 -0.001297 4 8 0 1.072983 8.393564 4.469766 5 7 0 1.117579 11.168641 5.085051 6 7 0 2.150491 10.905414 5.917282 7 7 0 2.702086 12.547887 4.464155 8 7 0 -0.511194 7.358193 6.485996 9 7 0 3.789606 4.282796 11.979360 10 6 0 3.071550 11.757041 5.506335 11 6 0 1.466679 12.143144 4.227422 12 6 0 -0.104968 10.395887 5.144863 13 6 0 -0.064642 9.168941 4.192747 14 6 0 -1.365112 8.318982 4.371647 15 6 0 -1.373222 7.103696 3.433129 16 6 0 -1.499123 7.858962 5.799884 17 6 0 -2.209200 7.235603 8.040142 18 6 0 -0.890813 7.007263 7.765114 19 6 0 2.997880 4.745145 11.269002 20 6 0 0.109853 6.429473 8.681377 21 6 0 -0.108337 6.399050 10.064156 22 6 0 0.832853 5.844394 10.916451 23 6 0 2.017646 5.317016 10.389969 24 6 0 2.251518 5.349779 9.010932 25 6 0 1.300897 5.903270 8.167535 26 6 0 0.061709 9.652656 2.750733 27 6 0 1.187190 9.326310 1.996218 28 6 0 1.312073 9.800904 0.700731 29 6 0 0.351338 10.601382 0.105460 30 6 0 -0.777155 10.933153 0.846828 31 6 0 -0.900402 10.457883 2.141127 32 1 0 4.041903 11.814035 5.978920 33 1 0 0.798864 12.522179 3.467293 34 1 0 0.906325 7.948011 5.319894 35 1 0 -2.219937 8.956307 4.135311 36 1 0 -2.757684 7.021930 8.945361 37 1 0 -1.011587 6.826211 10.485608 38 1 0 0.658253 5.826296 11.986009 39 1 0 3.170399 4.941435 8.606051 40 1 0 1.475855 5.925028 7.098406 41 1 0 1.960866 8.706627 2.429056 42 1 0 0.483633 10.955230 -0.909689 43 1 0 -1.560795 11.556297 0.432902 44 1 0 -0.945926 11.045285 4.899857 45 1 0 -0.211017 10.061021 6.177058 46 1 0 -0.493661 6.482349 3.614243 47 1 0 -2.269493 6.501829 3.599594 48 1 0 -1.364638 7.426055 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903317 0.000000 3 F 8.727884 5.419681 0.000000 4 O 4.649598 4.244080 4.789683 0.000000 5 N 5.471324 3.867420 5.515798 2.842819 0.000000 6 N 5.991672 5.176783 6.095414 3.092850 1.352333 7 N 7.660134 5.277503 5.430555 4.462333 2.190547 8 N 2.553213 5.243403 7.422057 2.765284 4.374365 9 N 9.348975 12.643139 13.128510 8.981785 10.103766 10 C 7.267320 5.816270 5.999642 4.047435 2.083674 11 C 6.607553 3.972862 5.090394 3.777973 1.344267 12 C 4.096380 3.021120 5.802248 2.419219 1.447532 13 C 4.035573 2.884136 4.879374 1.404329 2.488505 14 C 2.848840 2.997869 5.891219 2.441208 3.846201 15 C 3.717752 3.809348 5.631874 2.953353 5.045465 16 C 1.733376 4.214849 7.179082 2.944613 4.279263 17 C 1.718069 6.317875 9.539682 4.986100 5.938756 18 C 2.539665 6.326304 8.791346 4.078926 5.341670 19 C 8.191769 11.531942 12.235217 7.952723 9.112523 20 C 3.986148 7.606762 9.483392 4.745834 6.033970 21 C 4.704409 8.679402 10.821130 6.055643 7.003097 22 C 6.078716 9.901760 11.612089 6.936547 7.901512 23 C 6.760749 10.171874 11.197788 6.738422 7.949452 24 C 6.292545 9.279691 9.911209 5.592474 7.110381 25 C 4.975527 7.966967 8.982858 4.463967 6.104052 26 C 5.264972 2.373993 3.622698 2.358614 2.976930 27 C 6.429330 3.622536 2.346879 2.646034 3.597210 28 C 7.599617 4.074955 1.344734 4.030310 4.596825 29 C 7.843126 3.614802 2.351431 4.943925 5.070033 30 C 6.923229 2.342296 3.608097 4.795644 4.648441 31 C 5.599379 1.354714 4.065252 3.684864 3.639247 32 H 8.067330 6.891106 6.626669 4.774061 3.125253 33 H 6.766846 3.347152 4.892550 4.257412 2.133257 34 H 4.128539 4.781983 5.735696 0.974172 3.236084 35 H 2.848604 2.275276 6.230465 3.357359 4.115270 36 H 2.454014 7.228577 10.618528 6.048664 6.864027 37 H 4.432414 8.683234 11.343846 6.556858 7.249556 38 H 6.777501 10.756054 12.651163 7.953413 8.739270 39 H 7.115042 9.725051 9.756172 5.781453 7.442420 40 H 4.914914 7.361414 7.990946 3.628460 5.628272 41 H 6.571805 4.511271 2.587186 2.247408 3.718463 42 H 8.877306 4.500977 2.596276 5.987320 6.031944 43 H 7.362377 2.555054 4.506447 5.765062 5.382050 44 H 4.131451 2.333060 6.145346 3.360446 2.075468 45 H 3.541353 3.867519 6.737422 2.709966 2.045598 46 H 4.208551 4.652447 5.517287 2.615155 5.169207 47 H 3.467442 4.385055 6.609635 3.938021 5.954660 48 H 4.613169 3.475290 4.914410 3.347450 5.237762 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471105 6.430081 0.000000 9 N 9.126585 11.223759 7.624435 0.000000 10 C 1.320036 1.359442 5.757227 9.913627 0.000000 11 C 2.203452 1.321397 5.648796 11.281561 2.088134 12 C 2.437898 3.601948 3.345331 9.962326 3.474719 13 C 3.300936 4.375583 2.955877 9.967998 4.273111 14 C 4.630128 5.868075 2.474422 10.036893 5.726408 15 C 5.748098 6.878254 3.182429 10.375468 6.760755 16 C 4.755453 6.435865 1.302890 8.885131 6.014337 17 C 6.081197 8.070241 2.305130 7.760296 7.399318 18 C 5.278218 7.382667 1.379639 6.862137 6.585043 19 C 8.204138 10.357424 6.482189 1.159830 9.076367 20 C 5.642559 7.870174 2.463315 5.387532 6.872811 21 C 6.527342 8.778764 3.726323 4.831201 7.719682 22 C 7.234762 9.490152 4.871035 3.508669 8.321088 23 C 7.159104 9.373859 5.079610 2.595308 8.150737 24 C 6.359714 8.525782 4.247541 3.509378 7.348991 25 C 5.550396 7.734940 2.868458 4.832144 6.669620 26 C 3.994928 4.276654 4.420969 11.309296 4.591397 27 C 4.335466 4.331765 5.188072 11.483585 4.666925 28 C 5.397712 4.862244 6.539146 12.798249 5.478692 29 C 6.091524 5.321007 7.209263 13.882929 6.156667 30 C 5.855031 5.272337 6.682162 13.748303 6.099371 31 C 4.875201 4.768910 5.351396 12.526720 5.365524 32 H 2.099245 2.151316 6.390802 9.632679 1.080819 33 H 3.231605 2.148639 6.123363 12.218317 3.147734 34 H 3.263596 5.011578 1.927962 8.129920 4.385393 35 H 5.106377 6.101959 3.316548 10.930939 6.141959 36 H 6.952761 8.968083 3.347875 7.718486 8.260033 37 H 6.892622 9.098728 4.065747 5.634866 8.110379 38 H 8.053177 10.292489 5.827903 3.491105 9.109551 39 H 6.621083 8.673681 4.887686 3.492340 7.488024 40 H 5.162793 7.232233 2.525346 5.645714 6.252464 41 H 4.127754 4.409798 4.938433 10.682831 4.473064 42 H 7.027691 6.027959 8.283991 14.885511 6.964595 43 H 6.654001 5.950328 7.440813 14.657808 6.873038 44 H 3.262287 3.969338 4.037261 10.875472 4.124867 45 H 2.521350 4.195798 2.736938 9.113703 3.755210 46 H 5.644381 6.908394 3.002394 9.651922 6.641771 47 H 6.655787 7.875207 3.486587 10.576260 7.731731 48 H 6.075118 6.861155 4.184967 11.331859 6.939138 11 12 13 14 15 11 C 0.000000 12 C 2.522832 0.000000 13 C 3.345450 1.553560 0.000000 14 C 4.760679 2.549384 1.563860 0.000000 15 C 5.838834 3.921354 2.560202 1.535513 0.000000 16 C 5.442687 2.967947 2.521244 1.506466 2.487531 17 C 7.220311 4.774707 4.810341 3.917149 4.684104 18 C 6.667106 4.355001 4.256432 3.668949 4.359829 19 C 10.327575 8.891773 8.889454 8.909631 9.277403 20 C 7.370531 5.318413 5.261457 4.931485 5.495288 21 C 8.339230 6.338309 6.492122 6.137613 6.787266 22 C 9.209728 7.409914 7.554224 7.334105 7.902703 23 C 9.212848 7.603391 7.588070 7.528283 7.942784 24 C 8.345523 6.779581 6.570046 6.589321 6.879451 25 C 7.381599 5.594337 5.322429 5.229918 5.568351 26 C 3.218242 2.512375 1.526220 2.538083 3.003646 27 C 3.604295 3.567581 2.533098 3.629272 3.682449 28 C 4.236454 4.702374 3.806429 4.779021 4.685268 29 C 4.539998 5.064190 4.350958 5.133800 5.126529 30 C 4.234063 4.383331 3.849063 4.427632 4.659290 31 C 3.577123 3.107891 2.563008 3.125071 3.625382 32 H 3.131746 4.461316 5.201024 6.635853 7.615243 33 H 1.080482 2.855218 3.537815 4.813265 5.837729 34 H 4.371114 2.654326 1.924554 2.489221 3.077188 35 H 4.873967 2.750396 2.166519 1.092136 2.154565 36 H 8.144386 5.732736 5.869367 4.953833 5.684023 37 H 8.577673 6.487534 6.781238 6.303481 7.067195 38 H 10.037519 8.262260 8.510628 8.263534 8.883152 39 H 8.598818 7.242851 6.914807 7.064621 7.216577 40 H 6.848912 5.128734 4.619411 4.608397 4.789650 41 H 3.909987 3.807477 2.725257 3.871184 3.833235 42 H 5.363528 6.108757 5.433810 6.185481 6.094448 43 H 4.889619 5.066415 4.698338 5.102177 5.372356 44 H 2.734616 1.090392 2.190282 2.808461 4.227292 45 H 3.309227 1.090325 2.180533 2.761548 4.198290 46 H 6.021920 4.220149 2.781456 2.169402 1.092017 47 H 6.795409 4.715581 3.510938 2.171639 1.092363 48 H 5.800440 4.242462 2.824749 2.173954 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226558 1.365989 0.000000 19 C 7.734995 6.613743 5.702310 0.000000 20 C 3.596560 2.537525 1.474690 4.227702 0.000000 21 C 4.716953 3.034811 2.503555 3.719629 1.400218 22 C 5.972927 4.411655 3.775475 2.453565 2.420868 23 C 6.316489 5.202777 4.266841 1.435477 2.792225 24 C 5.538424 4.939309 3.764779 2.453878 2.420966 25 C 4.155793 3.756611 2.486833 3.720229 1.399825 26 C 3.866634 6.243158 5.748862 10.259906 6.750094 27 C 4.882342 7.241239 6.555626 10.500009 7.365030 28 C 6.138023 8.535051 7.909655 11.836004 8.746576 29 C 6.585707 8.991330 8.551662 12.881163 9.539889 30 C 5.874066 8.213793 7.955388 12.695040 9.080202 31 C 4.527622 6.847950 6.598188 11.452077 7.747488 32 H 6.810112 8.017916 7.115282 8.890678 7.194290 33 H 5.698010 7.609684 7.193091 11.233191 8.048756 34 H 2.454486 4.196877 3.177075 7.072823 3.773578 35 H 2.120033 4.267159 4.329066 9.790252 5.699081 36 H 3.489788 1.079773 2.208711 6.611322 2.939976 37 H 4.822891 2.753576 2.729186 4.584797 2.161083 38 H 6.859602 5.077233 4.648682 2.675227 3.403697 39 H 6.179884 5.875674 4.633385 2.675743 3.403950 40 H 3.778459 4.022947 2.686419 4.593752 2.150866 41 H 4.904340 7.144065 6.284380 9.742350 6.906751 42 H 7.650919 10.059148 9.629525 13.899896 10.611821 43 H 6.517560 8.772625 8.654705 13.586552 9.854580 44 H 3.356893 5.096168 4.951601 9.788328 6.059726 45 H 2.578864 3.930242 3.508486 8.030158 4.422975 46 H 2.771830 4.806147 4.202736 8.590930 5.103221 47 H 2.697509 4.501170 4.416761 9.468420 5.611688 48 H 3.440344 5.716546 5.412645 10.250061 6.538696 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407645 1.399659 0.000000 24 C 2.789116 2.426573 1.399111 0.000000 25 C 2.414314 2.789099 2.407620 1.386128 0.000000 26 C 8.006312 9.043034 8.998966 7.905701 6.703374 27 C 8.679796 9.582267 9.339119 8.133376 7.057994 28 C 10.062997 10.965608 10.699739 9.473886 8.422876 29 C 10.818804 11.821096 11.682133 10.511777 9.379284 30 C 10.293908 11.396705 11.420308 10.344057 9.121994 31 C 8.937331 10.064530 10.148246 9.122584 7.868152 32 H 7.952089 8.385334 8.109638 7.361059 6.873158 33 H 9.046233 10.004195 10.065945 9.180711 8.133527 34 H 5.092822 5.979302 5.819177 4.710001 3.527848 35 H 6.793351 8.061475 8.385838 7.534761 6.162478 36 H 2.942571 4.261895 5.272324 5.281334 4.281179 37 H 1.084412 2.133436 3.385715 3.873290 3.401892 38 H 2.146911 1.083866 2.157466 3.408320 3.872939 39 H 3.873089 3.408431 2.156911 1.083981 2.147663 40 H 3.395591 3.872651 3.390811 2.142503 1.083568 41 H 8.240223 9.027772 8.652677 7.394187 6.420632 42 H 11.896827 12.887986 12.721043 11.531055 10.420471 43 H 11.021248 12.176214 12.283202 11.253320 9.998528 44 H 6.997074 8.149400 8.469778 7.717731 6.493555 45 H 5.341358 6.428954 6.724666 6.024178 4.851265 46 H 6.461949 7.449085 7.319502 6.159787 4.928310 47 H 6.817017 7.974533 8.117421 7.144882 5.828554 48 H 7.844285 8.946445 8.938389 7.824984 6.542875 26 27 28 29 30 26 C 0.000000 27 C 1.393737 0.000000 28 C 2.405805 1.385324 0.000000 29 C 2.825143 2.428873 1.384964 0.000000 30 C 2.442994 2.785981 2.380799 1.390393 0.000000 31 C 1.394872 2.378970 2.720554 2.394031 1.384298 32 H 5.561896 5.495460 6.274069 7.041897 7.094902 33 H 3.048117 3.539553 3.914408 3.897648 3.446110 34 H 3.196839 3.609074 4.993447 5.876965 5.635024 35 H 2.758236 4.039942 4.998478 5.055435 4.099227 36 H 7.296787 8.316416 9.605183 10.031068 9.209038 37 H 8.304760 9.118928 10.487708 11.129104 10.479886 38 H 10.014350 10.598386 11.982591 12.807930 12.337817 39 H 8.132915 8.176193 9.463715 10.594439 10.568320 40 H 5.898922 6.138759 7.481944 8.487291 8.321033 41 H 2.145984 1.081634 2.146039 3.402907 3.867508 42 H 3.908121 3.404801 2.147612 1.083161 2.162273 43 H 3.410090 3.868879 3.377353 2.162252 1.083391 44 H 2.751995 3.992014 4.927445 4.986600 4.058091 45 H 3.461336 4.469251 5.690134 6.121481 5.430698 46 H 3.332406 3.678502 4.770958 5.476497 5.248677 47 H 4.010334 4.743117 5.667003 5.990331 5.425995 48 H 2.668835 3.205853 3.956862 4.271332 3.876186 31 32 33 34 35 31 C 0.000000 32 H 6.402670 0.000000 33 H 2.984550 4.162576 0.000000 34 H 4.434894 5.021186 4.936263 0.000000 35 H 2.823592 7.125738 4.719624 3.491907 0.000000 36 H 7.845563 8.831672 8.538794 5.237041 5.212251 37 H 9.101196 8.409898 9.218380 5.623293 6.806151 38 H 10.991028 9.131661 10.836196 7.000021 8.928292 39 H 9.423261 7.409047 9.460375 4.996434 8.072325 40 H 7.125165 6.520603 7.560800 2.753167 5.623829 41 H 3.366996 5.156378 4.121484 3.169307 4.522473 42 H 3.386796 7.800754 4.659686 6.930350 6.062756 43 H 2.135572 7.887647 3.963389 6.556608 4.571898 44 H 2.820940 5.160794 2.697730 3.633232 2.563487 45 H 4.113574 4.604308 3.797366 2.539290 3.069997 46 H 4.259152 7.388499 6.178330 2.649032 3.061373 47 H 4.433046 8.585712 6.758471 3.890591 2.512749 48 H 3.077206 7.833819 5.640281 3.743889 2.474052 36 37 38 39 40 36 H 0.000000 37 H 2.336562 0.000000 38 H 4.726913 2.457519 0.000000 39 H 6.291721 4.957229 4.303251 0.000000 40 H 4.747345 4.297980 4.956499 2.472231 0.000000 41 H 8.219802 8.790875 10.066204 7.334501 5.456680 42 H 11.094998 12.212177 13.879318 11.572975 9.508787 43 H 9.718796 11.123500 13.085541 11.530003 9.239122 44 H 5.986314 7.000393 8.945657 8.242390 6.075827 45 H 4.835812 5.446880 7.241024 6.598798 4.560795 46 H 5.817023 6.899431 8.476070 6.381057 4.040914 47 H 5.393149 7.007478 8.908423 7.555916 5.157714 48 H 6.714367 8.125936 9.936981 8.086096 5.700433 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950490 2.518634 0.000000 44 H 4.474777 5.983525 4.537939 0.000000 45 H 4.538611 7.176638 6.087125 1.772035 0.000000 46 H 3.518066 6.436438 6.083146 4.762114 4.410759 47 H 4.911948 6.909856 6.006483 4.907699 4.852679 48 H 3.563763 5.172627 4.574472 4.424461 4.755965 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774567 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319506 0.0729770 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4908557728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4484000748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000021 0.000005 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 3666 3516. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3666 3516. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001955 0.000001467 0.000000317 2 9 0.000000957 0.000002405 0.000000495 3 9 -0.000001500 -0.000000354 -0.000000396 4 8 0.000000390 -0.000000717 -0.000000363 5 7 0.000003341 0.000000242 -0.000000674 6 7 0.000000911 -0.000000506 -0.000000414 7 7 0.000001856 -0.000000485 -0.000001141 8 7 0.000000651 0.000000820 0.000000886 9 7 -0.000000575 -0.000003104 -0.000001390 10 6 0.000001294 -0.000002007 0.000000267 11 6 0.000002874 -0.000001451 -0.000000218 12 6 -0.000002212 0.000001394 0.000000491 13 6 0.000000318 -0.000000756 -0.000000700 14 6 -0.000001957 0.000002629 0.000001009 15 6 -0.000002291 0.000002077 -0.000000501 16 6 -0.000003217 0.000000444 -0.000000975 17 6 0.000000973 0.000001396 0.000001399 18 6 -0.000001072 0.000001100 0.000001252 19 6 0.000001198 -0.000002792 -0.000001544 20 6 0.000000329 -0.000000295 -0.000001596 21 6 -0.000000210 0.000000534 0.000001164 22 6 -0.000001170 -0.000001783 -0.000000168 23 6 0.000000384 -0.000002358 -0.000001530 24 6 0.000000319 -0.000001031 -0.000001417 25 6 -0.000001333 -0.000001459 -0.000001100 26 6 0.000000505 -0.000000427 -0.000000511 27 6 -0.000001870 0.000000304 -0.000000220 28 6 -0.000000777 -0.000000371 0.000001260 29 6 -0.000000093 -0.000000214 -0.000000465 30 6 -0.000001947 0.000001040 0.000002004 31 6 -0.000000243 0.000002125 0.000000809 32 1 0.000002542 -0.000002343 -0.000001121 33 1 0.000001807 0.000000449 0.000001151 34 1 -0.000000670 0.000000273 -0.000000308 35 1 0.000000419 0.000001420 0.000001928 36 1 0.000000593 0.000001478 0.000000351 37 1 0.000001440 -0.000000334 0.000000031 38 1 0.000001087 -0.000001011 -0.000000194 39 1 -0.000000989 -0.000002347 -0.000001657 40 1 -0.000000941 -0.000001202 -0.000000915 41 1 -0.000000749 -0.000000498 -0.000000384 42 1 -0.000001045 0.000001384 0.000000492 43 1 -0.000000090 0.000002275 0.000001095 44 1 0.000002675 0.000000061 0.000001121 45 1 0.000000707 -0.000000845 0.000000426 46 1 -0.000000807 -0.000000307 0.000000007 47 1 -0.000001675 0.000002365 0.000000821 48 1 -0.000002091 0.000001314 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003341 RMS 0.000001328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002211 RMS 0.000000516 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 DE= 3.81D-10 DEPred=-1.23D-11 R=-3.09D+01 Trust test=-3.09D+01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00023 0.00285 0.00321 0.00390 0.00594 Eigenvalues --- 0.00786 0.00807 0.00897 0.01169 0.01559 Eigenvalues --- 0.01572 0.01635 0.01702 0.01803 0.01843 Eigenvalues --- 0.01915 0.01944 0.02091 0.02110 0.02156 Eigenvalues --- 0.02172 0.02216 0.02225 0.02252 0.02328 Eigenvalues --- 0.02411 0.02434 0.02590 0.02733 0.02775 Eigenvalues --- 0.03062 0.03206 0.03745 0.03839 0.04086 Eigenvalues --- 0.04797 0.04869 0.04988 0.05356 0.05527 Eigenvalues --- 0.05633 0.05680 0.06089 0.06327 0.07029 Eigenvalues --- 0.07379 0.07896 0.08228 0.09077 0.10569 Eigenvalues --- 0.10964 0.11588 0.11852 0.13039 0.13574 Eigenvalues --- 0.13883 0.14585 0.14814 0.14883 0.15155 Eigenvalues --- 0.15433 0.15642 0.15793 0.15977 0.16068 Eigenvalues --- 0.16488 0.17401 0.17740 0.19088 0.19326 Eigenvalues --- 0.19673 0.20280 0.20758 0.20966 0.21514 Eigenvalues --- 0.21966 0.22248 0.22902 0.23244 0.23562 Eigenvalues --- 0.23923 0.24833 0.25120 0.25252 0.26836 Eigenvalues --- 0.27246 0.27375 0.28272 0.29165 0.30167 Eigenvalues --- 0.30589 0.31502 0.32150 0.32816 0.33244 Eigenvalues --- 0.33549 0.33731 0.34165 0.34608 0.34854 Eigenvalues --- 0.34932 0.35263 0.35415 0.35488 0.35591 Eigenvalues --- 0.35681 0.35778 0.36170 0.36324 0.36479 Eigenvalues --- 0.36662 0.37140 0.37797 0.38263 0.39592 Eigenvalues --- 0.40214 0.41535 0.42115 0.42672 0.43800 Eigenvalues --- 0.44021 0.45082 0.45780 0.46013 0.46687 Eigenvalues --- 0.47555 0.48053 0.48896 0.49140 0.49734 Eigenvalues --- 0.50186 0.51057 0.51403 0.52765 0.58360 Eigenvalues --- 0.60420 0.64317 1.26814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 205 204 203 202 201 RFO step: Lambda=-1.48963949D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00972 -0.09075 0.01665 0.77199 0.29238 Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27561 0.00000 -0.00001 0.00000 -0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00001 0.00000 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 -0.00001 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06361 0.00000 0.00000 0.00000 0.00001 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 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0.00000 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.944954D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927236 6.676607 2 9 0 -2.008227 10.811968 2.835797 3 9 0 2.410624 9.471189 -0.001281 4 8 0 1.072976 8.393586 4.469772 5 7 0 1.117558 11.168655 5.085057 6 7 0 2.150443 10.905438 5.917326 7 7 0 2.702088 12.547890 4.464194 8 7 0 -0.511181 7.358214 6.485999 9 7 0 3.789591 4.282753 11.979373 10 6 0 3.071517 11.757057 5.506398 11 6 0 1.466689 12.143148 4.227429 12 6 0 -0.104998 10.395905 5.144850 13 6 0 -0.064654 9.168952 4.192741 14 6 0 -1.365123 8.318994 4.371647 15 6 0 -1.373246 7.103718 3.433116 16 6 0 -1.499121 7.858960 5.799883 17 6 0 -2.209180 7.235606 8.040149 18 6 0 -0.890791 7.007283 7.765117 19 6 0 2.997890 4.745118 11.268998 20 6 0 0.109877 6.429487 8.681374 21 6 0 -0.108305 6.399067 10.064156 22 6 0 0.832878 5.844389 10.916444 23 6 0 2.017664 5.316998 10.389956 24 6 0 2.251531 5.349764 9.010920 25 6 0 1.300908 5.903263 8.167526 26 6 0 0.061702 9.652653 2.750725 27 6 0 1.187182 9.326287 1.996223 28 6 0 1.312078 9.800862 0.700733 29 6 0 0.351352 10.601339 0.105445 30 6 0 -0.777143 10.933132 0.846803 31 6 0 -0.900400 10.457885 2.141109 32 1 0 4.041860 11.814050 5.979004 33 1 0 0.798894 12.522187 3.467286 34 1 0 0.906320 7.948052 5.319913 35 1 0 -2.219945 8.956328 4.135330 36 1 0 -2.757661 7.021926 8.945366 37 1 0 -1.011545 6.826241 10.485613 38 1 0 0.658288 5.826294 11.986004 39 1 0 3.170403 4.941406 8.606033 40 1 0 1.475858 5.925014 7.098396 41 1 0 1.960854 8.706609 2.429076 42 1 0 0.483656 10.955179 -0.909706 43 1 0 -1.560773 11.556282 0.432864 44 1 0 -0.945948 11.045304 4.899824 45 1 0 -0.211067 10.061037 6.177044 46 1 0 -0.493683 6.482364 3.614214 47 1 0 -2.269517 6.501852 3.599584 48 1 0 -1.364674 7.426088 2.389529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903367 0.000000 3 F 8.727868 5.419681 0.000000 4 O 4.649588 4.244084 4.789661 0.000000 5 N 5.471326 3.867419 5.515818 2.842810 0.000000 6 N 5.991646 5.176783 6.095463 3.092854 1.352333 7 N 7.660138 5.277516 5.430609 4.462318 2.190547 8 N 2.553209 5.243428 7.422022 2.765270 4.374345 9 N 9.348974 12.643193 13.128500 8.981818 10.103811 10 C 7.267301 5.816279 5.999709 4.047431 2.083675 11 C 6.607573 3.972873 5.090419 3.777956 1.344268 12 C 4.096387 3.021111 5.802251 2.419222 1.447536 13 C 4.035576 2.884142 4.879362 1.404329 2.488507 14 C 2.848835 2.997889 5.891207 2.441213 3.846197 15 C 3.717739 3.809345 5.631845 2.953374 5.045466 16 C 1.733373 4.214884 7.179059 2.944605 4.279260 17 C 1.718070 6.317913 9.539655 4.986086 5.938739 18 C 2.539663 6.326332 8.791309 4.078910 5.341648 19 C 8.191769 11.531987 12.235188 7.952740 9.112551 20 C 3.986146 7.606791 9.483348 4.745823 6.033957 21 C 4.704411 8.679433 10.821088 6.055630 7.003080 22 C 6.078716 9.901796 11.612049 6.936543 7.901514 23 C 6.760749 10.171913 11.197747 6.738428 7.949467 24 C 6.292541 9.279727 9.911166 5.592483 7.110400 25 C 4.975521 7.967000 8.982816 4.463972 6.104063 26 C 5.264978 2.373995 3.622692 2.358611 2.976945 27 C 6.429319 3.622537 2.346876 2.646020 3.597231 28 C 7.599611 4.074955 1.344734 4.030292 4.596847 29 C 7.843136 3.614803 2.351431 4.943912 5.070055 30 C 6.923254 2.342295 3.608099 4.795637 4.648458 31 C 5.599405 1.354713 4.065252 3.684863 3.639256 32 H 8.067300 6.891115 6.626744 4.774058 3.125255 33 H 6.766887 3.347171 4.892568 4.257399 2.133256 34 H 4.128523 4.781990 5.735677 0.974174 3.236057 35 H 2.848600 2.275304 6.230473 3.357358 4.115252 36 H 2.454012 7.228616 10.618500 6.048650 6.864012 37 H 4.432420 8.683263 11.343806 6.556838 7.249526 38 H 6.777506 10.756092 12.651124 7.953407 8.739268 39 H 7.115037 9.725087 9.756130 5.781471 7.442451 40 H 4.914906 7.361448 7.990905 3.628474 5.628293 41 H 6.571780 4.511271 2.587182 2.247388 3.718476 42 H 8.877318 4.500976 2.596279 5.987307 6.031964 43 H 7.362417 2.555055 4.506448 5.765059 5.382064 44 H 4.131486 2.333043 6.145343 3.360446 2.075472 45 H 3.541338 3.867507 6.737424 2.709969 2.045604 46 H 4.208542 4.652445 5.517235 2.615181 5.169217 47 H 3.467423 4.385059 6.609607 3.938038 5.954659 48 H 4.613155 3.475269 4.914395 3.347477 5.237762 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 4.471066 6.430049 0.000000 9 N 9.126620 11.223773 7.624451 0.000000 10 C 1.320036 1.359442 5.757184 9.913640 0.000000 11 C 2.203451 1.321395 5.648779 11.281592 2.088134 12 C 2.437900 3.601953 3.345330 9.962388 3.474723 13 C 3.300943 4.375588 2.955874 9.968038 4.273120 14 C 4.630121 5.868078 2.474429 10.036923 5.726406 15 C 5.748109 6.878262 3.182455 10.375512 6.760768 16 C 4.755433 6.435860 1.302892 8.885147 6.014319 17 C 6.081147 8.070215 2.305127 7.760289 7.399268 18 C 5.278167 7.382628 1.379637 6.862142 6.584987 19 C 8.204152 10.357417 6.482200 1.159830 9.076357 20 C 5.642519 7.870135 2.463314 5.387538 6.872757 21 C 6.527290 8.778719 3.726322 4.831194 7.719616 22 C 7.234734 9.490121 4.871037 3.508658 8.321042 23 C 7.159100 9.373841 5.079616 2.595310 8.150712 24 C 6.359722 8.525769 4.247549 3.509396 7.348976 25 C 5.550394 7.734924 2.868464 4.832160 6.669600 26 C 3.994955 4.276683 4.420964 11.309329 4.591431 27 C 4.335509 4.331807 5.188048 11.483600 4.666980 28 C 5.397757 4.862297 6.539122 12.798255 5.478754 29 C 6.091565 5.321064 7.209251 13.882946 6.156726 30 C 5.855060 5.272382 6.682163 13.748335 6.099415 31 C 4.875219 4.768938 5.351404 12.526760 5.365552 32 H 2.099247 2.151315 6.390751 9.632679 1.080819 33 H 3.231603 2.148636 6.123361 12.218354 3.147733 34 H 3.263569 5.011542 1.927946 8.129949 4.385360 35 H 5.106351 6.101957 3.316548 10.930958 6.141945 36 H 6.952710 8.968056 3.347872 7.718470 8.259981 37 H 6.892551 9.098671 4.065743 5.634852 8.110297 38 H 8.053141 10.292453 5.827906 3.491077 9.109496 39 H 6.621114 8.673682 4.887695 3.492369 7.488032 40 H 5.162811 7.232230 2.525355 5.645735 6.252465 41 H 4.127794 4.409828 4.938396 10.682835 4.473111 42 H 7.027731 6.028015 8.283979 14.885524 6.964655 43 H 6.654024 5.950369 7.440824 14.657847 6.873076 44 H 3.262285 3.969346 4.037277 10.875543 4.124870 45 H 2.521347 4.195803 2.736928 9.113773 3.755211 46 H 5.644406 6.908403 3.002428 9.651975 6.641793 47 H 6.655790 7.875213 3.486617 10.576297 7.731738 48 H 6.075135 6.861169 4.184988 11.331907 6.939161 11 12 13 14 15 11 C 0.000000 12 C 2.522840 0.000000 13 C 3.345453 1.553561 0.000000 14 C 4.760685 2.549376 1.563860 0.000000 15 C 5.838838 3.921350 2.560203 1.535514 0.000000 16 C 5.442693 2.967952 2.521246 1.506467 2.487533 17 C 7.220305 4.774707 4.810339 3.917150 4.684115 18 C 6.667087 4.355000 4.256428 3.668953 4.359850 19 C 10.327590 8.891822 8.889482 8.909653 9.277438 20 C 7.370515 5.318426 5.261460 4.931491 5.495312 21 C 8.339212 6.338319 6.492124 6.137619 6.787289 22 C 9.209723 7.409940 7.554234 7.334115 7.902727 23 C 9.212852 7.603429 7.588088 7.528298 7.942812 24 C 8.345527 6.779621 6.570065 6.589337 6.879480 25 C 7.381600 5.594371 5.322443 5.229931 5.568378 26 C 3.218262 2.512379 1.526219 2.538083 3.003632 27 C 3.604319 3.567586 2.533090 3.629262 3.682427 28 C 4.236484 4.702378 3.806419 4.779012 4.685240 29 C 4.540034 5.064194 4.350952 5.133797 5.126498 30 C 4.234094 4.383332 3.849061 4.427636 4.659267 31 C 3.577144 3.107888 2.563009 3.125080 3.625369 32 H 3.131745 4.461320 5.201032 6.635848 7.615257 33 H 1.080481 2.855226 3.537822 4.813281 5.837737 34 H 4.371083 2.654317 1.924553 2.489229 3.077226 35 H 4.873969 2.750366 2.166514 1.092136 2.154570 36 H 8.144383 5.732737 5.869365 4.953832 5.684030 37 H 8.577645 6.487532 6.781233 6.303483 7.067215 38 H 10.037512 8.262284 8.510637 8.263545 8.883177 39 H 8.598832 7.242901 6.914831 7.064639 7.216607 40 H 6.848922 5.128774 4.619431 4.608413 4.789678 41 H 3.909997 3.807480 2.725245 3.871170 3.833221 42 H 5.363560 6.108760 5.433803 6.185479 6.094419 43 H 4.889648 5.066415 4.698339 5.102188 5.372337 44 H 2.734629 1.090390 2.190283 2.808460 4.227283 45 H 3.309237 1.090326 2.180530 2.761525 4.198278 46 H 6.021924 4.220158 2.781460 2.169406 1.092020 47 H 6.795414 4.715574 3.510937 2.171638 1.092362 48 H 5.800444 4.242451 2.824748 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226559 1.365988 0.000000 19 C 7.735007 6.613741 5.702316 0.000000 20 C 3.596562 2.537522 1.474690 4.227708 0.000000 21 C 4.716957 3.034811 2.503555 3.719629 1.400219 22 C 5.972932 4.411652 3.775476 2.453562 2.420869 23 C 6.316496 5.202775 4.266844 1.435480 2.792228 24 C 5.538430 4.939305 3.764781 2.453888 2.420968 25 C 4.155798 3.756605 2.486833 3.720238 1.399824 26 C 3.866635 6.243158 5.748857 10.259925 6.750090 27 C 4.882326 7.241220 6.555600 10.500006 7.365004 28 C 6.138009 8.535035 7.909630 11.835993 8.746548 29 C 6.585705 8.991329 8.551651 12.881164 9.539875 30 C 5.874077 8.213808 7.955392 12.695059 9.080205 31 C 4.527638 6.847967 6.598198 11.452105 7.747498 32 H 6.810087 8.017852 7.115212 8.890652 7.194221 33 H 5.698032 7.609699 7.193091 11.233214 8.048755 34 H 2.454476 4.196856 3.177054 7.072839 3.773563 35 H 2.120033 4.267155 4.329062 9.790266 5.699080 36 H 3.489787 1.079773 2.208711 6.611314 2.939974 37 H 4.822894 2.753580 2.729186 4.584793 2.161082 38 H 6.859609 5.077234 4.648684 2.675214 3.403700 39 H 6.179891 5.875669 4.633388 2.675756 3.403951 40 H 3.778464 4.022941 2.686420 4.593763 2.150865 41 H 4.904312 7.144031 6.284340 9.742334 6.906710 42 H 7.650919 10.059149 9.629514 13.899894 10.611806 43 H 6.517582 8.772653 8.654721 13.586579 9.854593 44 H 3.356917 5.096194 4.951621 9.788389 6.059757 45 H 2.578852 3.930226 3.508477 8.030217 4.422989 46 H 2.771835 4.806163 4.202765 8.590973 5.103253 47 H 2.697511 4.501184 4.416788 9.468453 5.611715 48 H 3.440344 5.716553 5.412662 10.250099 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399660 0.000000 24 C 2.789116 2.426572 1.399110 0.000000 25 C 2.414313 2.789098 2.407621 1.386130 0.000000 26 C 8.006309 9.043039 8.998975 7.905709 6.703379 27 C 8.679772 9.582249 9.339104 8.133360 7.057975 28 C 10.062971 10.965586 10.699717 9.473862 8.422851 29 C 10.818793 11.821088 11.682124 10.511765 9.379271 30 C 10.293914 11.396716 11.420319 10.344064 9.121999 31 C 8.937342 10.064547 10.148266 9.122602 7.868167 32 H 7.952004 8.385268 8.109596 7.361031 6.873125 33 H 9.046231 10.004204 10.065958 9.180724 8.133538 34 H 5.092804 5.979293 5.819181 4.710013 3.527855 35 H 6.793348 8.061476 8.385846 7.534771 6.162485 36 H 2.942572 4.261890 5.272319 5.281328 4.281171 37 H 1.084410 2.133435 3.385716 3.873289 3.401889 38 H 2.146913 1.083867 2.157464 3.408317 3.872938 39 H 3.873089 3.408430 2.156909 1.083981 2.147665 40 H 3.395590 3.872650 3.390812 2.142505 1.083569 41 H 8.240183 9.027738 8.652647 7.394158 6.420599 42 H 11.896815 12.887977 12.721031 11.531039 10.420456 43 H 11.021266 12.176236 12.283222 11.253335 9.998542 44 H 6.997105 8.149444 8.469831 7.717781 6.493599 45 H 5.341369 6.428985 6.724714 6.024228 4.851306 46 H 6.461981 7.449117 7.319537 6.159822 4.928344 47 H 6.817044 7.974557 8.117448 7.144910 5.828580 48 H 7.844306 8.946468 8.938418 7.825016 6.542903 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405800 1.385321 0.000000 29 C 2.825139 2.428870 1.384964 0.000000 30 C 2.442991 2.785981 2.380801 1.390395 0.000000 31 C 1.394873 2.378972 2.720555 2.394032 1.384297 32 H 5.561931 5.495516 6.274136 7.041961 7.094948 33 H 3.048137 3.539573 3.914433 3.897682 3.446146 34 H 3.196838 3.609063 4.993433 5.876955 5.635021 35 H 2.758245 4.039946 4.998488 5.055453 4.099249 36 H 7.296788 8.316397 9.605167 10.031070 9.209055 37 H 8.304755 9.118902 10.487682 11.129094 10.479892 38 H 10.014355 10.598368 11.982570 12.807925 12.337830 39 H 8.132927 8.176181 9.463692 10.594427 10.568328 40 H 5.898930 6.138743 7.481919 8.487278 8.321038 41 H 2.145982 1.081633 2.146036 3.402905 3.867508 42 H 3.908116 3.404800 2.147613 1.083161 2.162273 43 H 3.410089 3.868879 3.377354 2.162253 1.083391 44 H 2.751992 3.992013 4.927442 4.986598 4.058085 45 H 3.461336 4.469253 5.690136 6.121483 5.430696 46 H 3.332387 3.678465 4.770910 5.476450 5.248643 47 H 4.010323 4.743097 5.666977 5.990305 5.425976 48 H 2.668820 3.205840 3.956840 4.271299 3.876151 31 32 33 34 35 31 C 0.000000 32 H 6.402699 0.000000 33 H 2.984576 4.162573 0.000000 34 H 4.434895 5.021151 4.936242 0.000000 35 H 2.823613 7.125721 4.719642 3.491904 0.000000 36 H 7.845581 8.831604 8.538812 5.237019 5.212245 37 H 9.101205 8.409795 9.218373 5.623265 6.806144 38 H 10.991046 9.131584 10.836204 7.000010 8.928293 39 H 9.423281 7.409046 9.460393 4.996457 8.072338 40 H 7.125182 6.520594 7.560816 2.753190 5.623841 41 H 3.366997 5.156430 4.121489 3.169289 4.522471 42 H 3.386795 7.800820 4.659715 6.930340 6.062776 43 H 2.135572 7.887687 3.963422 6.556609 4.571927 44 H 2.820930 5.160797 2.697744 3.633227 2.563462 45 H 4.113568 4.604308 3.797377 2.539278 3.069946 46 H 4.259134 7.388522 6.178334 2.649086 3.061380 47 H 4.433038 8.585719 6.758483 3.890625 2.512755 48 H 3.077182 7.833846 5.640285 3.743930 2.474055 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726915 2.457521 0.000000 39 H 6.291713 4.957228 4.303248 0.000000 40 H 4.747336 4.297979 4.956499 2.472233 0.000000 41 H 8.219767 8.790832 10.066169 7.334478 5.456651 42 H 11.095001 12.212167 13.879311 11.572959 9.508771 43 H 9.718828 11.123519 13.085566 11.530017 9.239135 44 H 5.986341 7.000416 8.945702 8.242445 6.075873 45 H 4.835798 5.446874 7.241052 6.598860 4.560843 46 H 5.817036 6.899460 8.476103 6.381092 4.040947 47 H 5.393158 7.007504 8.908449 7.555942 5.157738 48 H 6.714370 8.125952 9.937004 8.086130 5.700463 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950490 2.518632 0.000000 44 H 4.474773 5.983521 4.537934 0.000000 45 H 4.538610 7.176639 6.087123 1.772039 0.000000 46 H 3.518035 6.436390 6.083117 4.762117 4.410768 47 H 4.911933 6.909832 6.006471 4.907689 4.852661 48 H 3.563767 5.172596 4.574438 4.424436 4.755947 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319499 0.0729769 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 3126.4898563758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474007483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000025 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3662 3512. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 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 0.000000531 0.000002306 0.000001648 2 9 0.000000878 0.000001972 0.000000947 3 9 -0.000001100 -0.000000432 -0.000000951 4 8 -0.000000784 -0.000001155 0.000001568 5 7 0.000001646 -0.000000024 0.000000819 6 7 0.000001164 -0.000001799 -0.000000105 7 7 0.000003260 -0.000000001 -0.000000212 8 7 0.000000878 0.000001067 -0.000001905 9 7 0.000000092 -0.000002692 -0.000001797 10 6 0.000001481 -0.000002138 -0.000001437 11 6 0.000000589 -0.000001534 -0.000000043 12 6 0.000001844 0.000000451 -0.000000022 13 6 -0.000000143 0.000000342 0.000000793 14 6 -0.000000337 0.000001098 0.000000721 15 6 -0.000001261 0.000001087 0.000000785 16 6 -0.000001436 0.000001107 0.000000016 17 6 -0.000000424 0.000001103 0.000000337 18 6 -0.000000870 0.000000156 0.000002042 19 6 -0.000000544 -0.000003147 -0.000002849 20 6 0.000000300 -0.000000447 -0.000000327 21 6 0.000000185 -0.000000614 0.000000556 22 6 0.000000402 -0.000000733 -0.000000218 23 6 -0.000000293 -0.000001470 0.000000185 24 6 -0.000000456 -0.000001841 -0.000002143 25 6 0.000000306 -0.000001290 -0.000000862 26 6 -0.000001345 0.000000829 0.000001399 27 6 -0.000000437 -0.000000169 0.000000482 28 6 -0.000000800 0.000000407 -0.000001301 29 6 -0.000001402 0.000001101 0.000000327 30 6 -0.000000557 0.000001342 0.000000926 31 6 0.000000239 0.000000805 0.000000409 32 1 0.000002338 -0.000002323 -0.000000591 33 1 0.000001580 0.000000116 0.000000221 34 1 -0.000000166 0.000000268 -0.000001735 35 1 -0.000000287 0.000001152 0.000001325 36 1 0.000000401 0.000001259 0.000000924 37 1 0.000000679 0.000000080 0.000000397 38 1 0.000000513 -0.000001084 -0.000000512 39 1 -0.000000749 -0.000002158 -0.000001984 40 1 -0.000000833 -0.000001090 -0.000000704 41 1 -0.000000945 -0.000000758 -0.000000626 42 1 -0.000000927 0.000000911 0.000000308 43 1 -0.000000016 0.000002048 0.000001090 44 1 0.000001927 0.000000776 0.000001149 45 1 0.000001006 0.000000456 -0.000000065 46 1 -0.000002307 0.000001072 -0.000000146 47 1 -0.000001859 0.000002091 0.000000892 48 1 -0.000001962 0.000001495 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000001200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001804 RMS 0.000000357 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= -3.57D-10 DEPred=-2.94D-10 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00203 0.00356 0.00398 0.00512 0.00680 Eigenvalues --- 0.00745 0.00909 0.01135 0.01409 0.01523 Eigenvalues --- 0.01584 0.01714 0.01760 0.01845 0.01913 Eigenvalues --- 0.01968 0.02077 0.02104 0.02144 0.02154 Eigenvalues --- 0.02200 0.02213 0.02256 0.02276 0.02377 Eigenvalues --- 0.02442 0.02486 0.02661 0.02782 0.02886 Eigenvalues --- 0.03079 0.03592 0.03868 0.04202 0.04707 Eigenvalues --- 0.04825 0.04917 0.05099 0.05374 0.05534 Eigenvalues --- 0.05681 0.05824 0.06024 0.06644 0.07254 Eigenvalues --- 0.07696 0.07996 0.08434 0.08796 0.10956 Eigenvalues --- 0.11581 0.11697 0.12055 0.13575 0.13764 Eigenvalues --- 0.14264 0.14771 0.15073 0.15118 0.15367 Eigenvalues --- 0.15511 0.15720 0.15785 0.15978 0.16293 Eigenvalues --- 0.16742 0.17348 0.18503 0.19070 0.19377 Eigenvalues --- 0.19943 0.20686 0.21022 0.21415 0.21721 Eigenvalues --- 0.21812 0.22744 0.23043 0.23364 0.23932 Eigenvalues --- 0.24158 0.24927 0.25175 0.26376 0.26918 Eigenvalues --- 0.27608 0.28116 0.28574 0.29750 0.30175 Eigenvalues --- 0.31513 0.31983 0.32590 0.33088 0.33433 Eigenvalues --- 0.34011 0.34443 0.34595 0.34751 0.34977 Eigenvalues --- 0.35238 0.35311 0.35497 0.35565 0.35604 Eigenvalues --- 0.35756 0.35905 0.36233 0.36369 0.36505 Eigenvalues --- 0.37183 0.37520 0.38574 0.39260 0.39962 Eigenvalues --- 0.40722 0.41580 0.42702 0.43184 0.43786 Eigenvalues --- 0.44347 0.45257 0.46020 0.46187 0.47952 Eigenvalues --- 0.48142 0.48581 0.48900 0.49662 0.49830 Eigenvalues --- 0.51061 0.51281 0.52205 0.52966 0.59230 Eigenvalues --- 0.60407 0.65031 1.26881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 206 205 204 203 202 RFO step: Lambda=-6.72975879D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12758 0.02201 0.38019 0.01128 0.45894 Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49707 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00001 2.60714 R15 2.19176 0.00000 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3.10856 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 -0.00001 0.00000 -0.00001 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.174937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992868 7.927262 6.676620 2 9 0 -2.008228 10.811952 2.835786 3 9 0 2.410652 9.471211 -0.001262 4 8 0 1.072970 8.393581 4.469784 5 7 0 1.117556 11.168657 5.085050 6 7 0 2.150445 10.905438 5.917311 7 7 0 2.702082 12.547894 4.464177 8 7 0 -0.511190 7.358215 6.486003 9 7 0 3.789610 4.282756 11.979348 10 6 0 3.071517 11.757058 5.506377 11 6 0 1.466681 12.143149 4.227419 12 6 0 -0.104999 10.395908 5.144846 13 6 0 -0.064656 9.168948 4.192745 14 6 0 -1.365128 8.318993 4.371653 15 6 0 -1.373252 7.103712 3.433129 16 6 0 -1.499129 7.858967 5.799890 17 6 0 -2.209186 7.235620 8.040158 18 6 0 -0.890800 7.007287 7.765125 19 6 0 2.997898 4.745112 11.268978 20 6 0 0.109870 6.429484 8.681377 21 6 0 -0.108312 6.399051 10.064159 22 6 0 0.832876 5.844373 10.916442 23 6 0 2.017665 5.316994 10.389948 24 6 0 2.251531 5.349772 9.010911 25 6 0 1.300905 5.903272 8.167523 26 6 0 0.061705 9.652644 2.750728 27 6 0 1.187194 9.326289 1.996232 28 6 0 1.312097 9.800871 0.700743 29 6 0 0.351370 10.601342 0.105451 30 6 0 -0.777134 10.933124 0.846801 31 6 0 -0.900396 10.457872 2.141104 32 1 0 4.041861 11.814052 5.978980 33 1 0 0.798880 12.522188 3.467280 34 1 0 0.906310 7.948045 5.319921 35 1 0 -2.219951 8.956324 4.135333 36 1 0 -2.757668 7.021944 8.945376 37 1 0 -1.011555 6.826214 10.485620 38 1 0 0.658284 5.826267 11.986002 39 1 0 3.170406 4.941425 8.606019 40 1 0 1.475854 5.925031 7.098393 41 1 0 1.960868 8.706614 2.429088 42 1 0 0.483679 10.955188 -0.909697 43 1 0 -1.560763 11.556272 0.432859 44 1 0 -0.945945 11.045307 4.899814 45 1 0 -0.211073 10.061047 6.177041 46 1 0 -0.493681 6.482368 3.614217 47 1 0 -2.269514 6.501840 3.599615 48 1 0 -1.364700 7.426076 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727882 5.419680 0.000000 4 O 4.649583 4.244084 4.789669 0.000000 5 N 5.471318 3.867422 5.515795 2.842814 0.000000 6 N 5.991641 5.176784 6.095426 3.092849 1.352332 7 N 7.660130 5.277515 5.430567 4.462326 2.190548 8 N 2.553209 5.243425 7.422030 2.765264 4.374351 9 N 9.348976 12.643182 13.128466 8.981791 10.103803 10 C 7.267295 5.816278 5.999661 4.047431 2.083674 11 C 6.607561 3.972873 5.090391 3.777964 1.344267 12 C 4.096381 3.021114 5.802240 2.419222 1.447535 13 C 4.035572 2.884141 4.879366 1.404329 2.488507 14 C 2.848835 2.997884 5.891223 2.441212 3.846198 15 C 3.717745 3.809338 5.631875 2.953374 5.045468 16 C 1.733372 4.214880 7.179072 2.944603 4.279262 17 C 1.718070 6.317913 9.539665 4.986081 5.938742 18 C 2.539663 6.326334 8.791318 4.078906 5.341656 19 C 8.191771 11.531980 12.235162 7.952718 9.112550 20 C 3.986148 7.606792 9.483350 4.745815 6.033966 21 C 4.704414 8.679444 10.821093 6.055627 7.003100 22 C 6.078720 9.901803 11.612046 6.936535 7.901530 23 C 6.760751 10.171909 11.197733 6.738411 7.949472 24 C 6.292542 9.279715 9.911147 5.592460 7.110394 25 C 4.975522 7.966990 8.982805 4.463953 6.104059 26 C 5.264978 2.373995 3.622695 2.358612 2.976941 27 C 6.429326 3.622536 2.346878 2.646025 3.597216 28 C 7.599621 4.074954 1.344734 4.030299 4.596828 29 C 7.843143 3.614801 2.351431 4.943917 5.070039 30 C 6.923256 2.342293 3.608099 4.795640 4.648449 31 C 5.599404 1.354713 4.065252 3.684864 3.639253 32 H 8.067296 6.891114 6.626692 4.774056 3.125253 33 H 6.766872 3.347170 4.892551 4.257410 2.133256 34 H 4.128517 4.781989 5.735684 0.974172 3.236067 35 H 2.848598 2.275303 6.230491 3.357360 4.115256 36 H 2.454012 7.228617 10.618511 6.048645 6.864015 37 H 4.432424 8.683283 11.343818 6.556841 7.249557 38 H 6.777509 10.756104 12.651123 7.953402 8.739290 39 H 7.115037 9.725067 9.756100 5.781441 7.442435 40 H 4.914906 7.361429 7.990891 3.628449 5.628280 41 H 6.571789 4.511271 2.587183 2.247396 3.718462 42 H 8.877327 4.500974 2.596279 5.987312 6.031945 43 H 7.362417 2.555053 4.506449 5.765061 5.382056 44 H 4.131481 2.333048 6.145329 3.360446 2.075467 45 H 3.541328 3.867506 6.737416 2.709970 2.045604 46 H 4.208559 4.652430 5.517247 2.615172 5.169211 47 H 3.467424 4.385062 6.609648 3.938030 5.954658 48 H 4.613153 3.475258 4.914447 3.347494 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471075 6.430059 0.000000 9 N 9.126614 11.223770 7.624445 0.000000 10 C 1.320036 1.359443 5.757194 9.913637 0.000000 11 C 2.203451 1.321396 5.648785 11.281586 2.088133 12 C 2.437899 3.601952 3.345336 9.962381 3.474721 13 C 3.300939 4.375590 2.955872 9.968020 4.273117 14 C 4.630120 5.868079 2.474426 10.036910 5.726404 15 C 5.748106 6.878264 3.182446 10.375490 6.760766 16 C 4.755435 6.435863 1.302892 8.885142 6.014322 17 C 6.081154 8.070220 2.305129 7.760295 7.399276 18 C 5.278179 7.382640 1.379640 6.862141 6.585000 19 C 8.204154 10.357424 6.482195 1.159830 9.076364 20 C 5.642533 7.870150 2.463315 5.387536 6.872774 21 C 6.527317 8.778746 3.726326 4.831195 7.719646 22 C 7.234756 9.490145 4.871039 3.508660 8.321068 23 C 7.159108 9.373852 5.079614 2.595309 8.150724 24 C 6.359718 8.525769 4.247544 3.509392 7.348976 25 C 5.550392 7.734925 2.868459 4.832156 6.669601 26 C 3.994944 4.276677 4.420961 11.309306 4.591419 27 C 4.335484 4.331787 5.188050 11.483571 4.666951 28 C 5.397728 4.862265 6.539127 12.798226 5.478717 29 C 6.091540 5.321034 7.209253 13.882920 6.156694 30 C 5.855045 5.272365 6.682163 13.748314 6.099396 31 C 4.875211 4.768931 5.351402 12.526742 5.365542 32 H 2.099246 2.151316 6.390761 9.632677 1.080819 33 H 3.231603 2.148637 6.123364 12.218347 3.147733 34 H 3.263575 5.011557 1.927940 8.129928 4.385370 35 H 5.106354 6.101960 3.316545 10.930948 6.141946 36 H 6.952718 8.968062 3.347873 7.718483 8.259989 37 H 6.892588 9.098708 4.065750 5.634855 8.110336 38 H 8.053170 10.292484 5.827908 3.491085 9.109529 39 H 6.621097 8.673670 4.887687 3.492364 7.488018 40 H 5.162798 7.232222 2.525348 5.645729 6.252455 41 H 4.127768 4.409809 4.938401 10.682803 4.473081 42 H 7.027704 6.027980 8.283982 14.885497 6.964618 43 H 6.654011 5.950352 7.440823 14.657829 6.873058 44 H 3.262284 3.969338 4.037283 10.875540 4.124865 45 H 2.521354 4.195805 2.736938 9.113774 3.755215 46 H 5.644395 6.908396 3.002428 9.651958 6.641781 47 H 6.655782 7.875215 3.486591 10.576259 7.731732 48 H 6.075145 6.861184 4.184986 11.331894 6.939172 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345455 1.553561 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838839 3.921351 2.560203 1.535514 0.000000 16 C 5.442693 2.967954 2.521245 1.506466 2.487531 17 C 7.220306 4.774710 4.810338 3.917150 4.684112 18 C 6.667095 4.355008 4.256429 3.668952 4.359845 19 C 10.327591 8.891820 8.889468 8.909642 9.277418 20 C 7.370525 5.318434 5.261457 4.931489 5.495302 21 C 8.339232 6.338337 6.492129 6.137621 6.787281 22 C 9.209741 7.409953 7.554235 7.334114 7.902716 23 C 9.212858 7.603431 7.588079 7.528291 7.942797 24 C 8.345523 6.779615 6.570049 6.589325 6.879463 25 C 7.381597 5.594365 5.322430 5.229921 5.568363 26 C 3.218258 2.512376 1.526219 2.538085 3.003636 27 C 3.604304 3.567578 2.533092 3.629272 3.682445 28 C 4.236461 4.702369 3.806423 4.779025 4.685264 29 C 4.540012 5.064185 4.350955 5.133806 5.126517 30 C 4.234081 4.383327 3.849063 4.427640 4.659275 31 C 3.577139 3.107887 2.563009 3.125080 3.625370 32 H 3.131745 4.461318 5.201028 6.635847 7.615255 33 H 1.080481 2.855222 3.537826 4.813280 5.837740 34 H 4.371095 2.654322 1.924553 2.489225 3.077220 35 H 4.873970 2.750370 2.166518 1.092135 2.154568 36 H 8.144383 5.732741 5.869364 4.953831 5.684027 37 H 8.577676 6.487559 6.781245 6.303490 7.067210 38 H 10.037535 8.262302 8.510641 8.263545 8.883166 39 H 8.598817 7.242885 6.914808 7.064623 7.216586 40 H 6.848910 5.128760 4.619411 4.608399 4.789661 41 H 3.909986 3.807474 2.725250 3.871183 3.833242 42 H 5.363535 6.108750 5.433806 6.185489 6.094440 43 H 4.889635 5.066410 4.698340 5.102190 5.372343 44 H 2.734618 1.090390 2.190283 2.808461 4.227283 45 H 3.309234 1.090326 2.180529 2.761525 4.198279 46 H 6.021916 4.220153 2.781451 2.169406 1.092019 47 H 6.795415 4.715573 3.510936 2.171636 1.092362 48 H 5.800456 4.242459 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613746 5.702315 0.000000 20 C 3.596563 2.537526 1.474691 4.227706 0.000000 21 C 4.716961 3.034815 2.503557 3.719630 1.400220 22 C 5.972934 4.411657 3.775477 2.453565 2.420870 23 C 6.316495 5.202779 4.266844 1.435479 2.792227 24 C 5.538426 4.939310 3.764781 2.453884 2.420967 25 C 4.155794 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243159 5.748857 10.259907 6.750087 27 C 4.882333 7.241225 6.555604 10.499983 7.365003 28 C 6.138019 8.535043 7.909637 11.835971 8.746549 29 C 6.585712 8.991335 8.551656 12.881144 9.539876 30 C 5.874079 8.213811 7.955395 12.695043 9.080205 31 C 4.527637 6.847969 6.598199 11.452092 7.747497 32 H 6.810091 8.017861 7.115226 8.890661 7.194239 33 H 5.698029 7.609696 7.193095 11.233213 8.048762 34 H 2.454473 4.196850 3.177050 7.072821 3.773556 35 H 2.120030 4.267153 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611326 2.939979 37 H 4.822901 2.753582 2.729187 4.584796 2.161083 38 H 6.859612 5.077238 4.648685 2.675222 3.403700 39 H 6.179884 5.875674 4.633387 2.675752 3.403951 40 H 3.778458 4.022945 2.686421 4.593757 2.150866 41 H 4.904323 7.144038 6.284346 9.742309 6.906709 42 H 7.650926 10.059156 9.629520 13.899873 10.611806 43 H 6.517582 8.772656 8.654724 13.586566 9.854594 44 H 3.356919 5.096200 4.951631 9.788391 6.059767 45 H 2.578854 3.930229 3.508488 8.030223 4.423003 46 H 2.771844 4.806174 4.202771 8.590958 5.103252 47 H 2.697498 4.501166 4.416764 9.468414 5.611685 48 H 3.440343 5.716549 5.412660 10.250086 6.538714 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006313 9.043038 8.998963 7.905690 6.703364 27 C 8.679775 9.582246 9.339090 8.133340 7.057961 28 C 10.062976 10.965584 10.699704 9.473843 8.422839 29 C 10.818800 11.821089 11.682113 10.511747 9.379259 30 C 10.293922 11.396718 11.420310 10.344047 9.121986 31 C 8.937350 10.064550 10.148258 9.122586 7.868153 32 H 7.952035 8.385296 8.109610 7.361033 6.873128 33 H 9.046249 10.004218 10.065962 9.180718 8.133534 34 H 5.092802 5.979288 5.819168 4.709995 3.527838 35 H 6.793353 8.061478 8.385841 7.534761 6.162476 36 H 2.942577 4.261898 5.272328 5.281337 4.281179 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240185 9.027733 8.652632 7.394137 6.420585 42 H 11.896821 12.887977 12.721019 11.531021 10.420444 43 H 11.021274 12.176240 12.283215 11.253320 9.998529 44 H 6.997126 8.149462 8.469836 7.717777 6.493595 45 H 5.341392 6.429004 6.724723 6.024231 4.851309 46 H 6.461982 7.449113 7.319528 6.159811 4.928336 47 H 6.817015 7.974525 8.117413 7.144874 5.828547 48 H 7.844303 8.946463 8.938410 7.825007 6.542896 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561919 5.495486 6.274097 7.041927 7.094928 33 H 3.048140 3.539568 3.914420 3.897667 3.446136 34 H 3.196837 3.609066 4.993439 5.876959 5.635022 35 H 2.758251 4.039958 4.998503 5.055465 4.099256 36 H 7.296788 8.316402 9.605175 10.031076 9.209059 37 H 8.304766 9.118913 10.487695 11.129109 10.479908 38 H 10.014357 10.598368 11.982571 12.807928 12.337836 39 H 8.132899 8.176151 9.463663 10.594399 10.568301 40 H 5.898907 6.138723 7.481903 8.487260 8.321018 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410091 3.868880 3.377354 2.162253 1.083392 44 H 2.751988 3.992004 4.927431 4.986587 4.058078 45 H 3.461332 4.469249 5.690130 6.121476 5.430690 46 H 3.332374 3.678464 4.770914 5.476449 5.248634 47 H 4.010332 4.743120 5.667011 5.990337 5.425999 48 H 2.668838 3.205879 3.956883 4.271331 3.876165 31 32 33 34 35 31 C 0.000000 32 H 6.402689 0.000000 33 H 2.984574 4.162574 0.000000 34 H 4.434895 5.021160 4.936254 0.000000 35 H 2.823618 7.125723 4.719642 3.491902 0.000000 36 H 7.845583 8.831614 8.538809 5.237014 5.212243 37 H 9.101221 8.409836 9.218399 5.623269 6.806154 38 H 10.991053 9.131619 10.836224 7.000006 8.928297 39 H 9.423255 7.409033 9.460378 4.996433 8.072323 40 H 7.125161 6.520586 7.560804 2.753167 5.623828 41 H 3.366997 5.156398 4.121488 3.169295 4.522485 42 H 3.386794 7.800781 4.659696 6.930344 6.062788 43 H 2.135573 7.887669 3.963410 6.556609 4.571933 44 H 2.820928 5.160793 2.697730 3.633231 2.563468 45 H 4.113565 4.604314 3.797370 2.539286 3.069947 46 H 4.259120 7.388511 6.178327 2.649077 3.061377 47 H 4.433050 8.585711 6.758487 3.890607 2.512757 48 H 3.077187 7.833857 5.640298 3.743938 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291723 4.957230 4.303253 0.000000 40 H 4.747344 4.297981 4.956500 2.472230 0.000000 41 H 8.219775 8.790842 10.066167 7.334447 5.456633 42 H 11.095008 12.212182 13.879314 11.572930 9.508754 43 H 9.718830 11.123537 13.085574 11.529992 9.239116 44 H 5.986348 7.000448 8.945724 8.242431 6.075861 45 H 4.835801 5.446904 7.241075 6.598854 4.560838 46 H 5.817047 6.899464 8.476100 6.381076 4.040938 47 H 5.393140 7.007477 8.908416 7.555906 5.157707 48 H 6.714364 8.125950 9.936999 8.086118 5.700455 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474766 5.983508 4.537927 0.000000 45 H 4.538608 7.176630 6.087116 1.772036 0.000000 46 H 3.518040 6.436393 6.083108 4.762112 4.410769 47 H 4.911954 6.909869 6.006493 4.907692 4.852655 48 H 3.563810 5.172630 4.574446 4.424439 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729770 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 3126.4904061306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4479504706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000009 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3672 3561. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000121 0.000001693 0.000001262 2 9 0.000000537 0.000001868 0.000001187 3 9 -0.000001395 -0.000000536 -0.000000791 4 8 -0.000000411 -0.000000388 -0.000000337 5 7 0.000001375 -0.000000354 -0.000000029 6 7 0.000001880 -0.000001177 -0.000000194 7 7 0.000002084 -0.000001343 -0.000000236 8 7 -0.000000288 0.000000460 0.000000418 9 7 -0.000000165 -0.000003242 -0.000001919 10 6 0.000001972 -0.000001713 -0.000000523 11 6 0.000001748 -0.000000504 0.000000009 12 6 0.000001018 0.000000198 0.000000321 13 6 -0.000000137 0.000000623 0.000000279 14 6 -0.000000501 0.000001198 0.000000524 15 6 -0.000001610 0.000001426 0.000000498 16 6 -0.000000179 0.000000980 0.000000712 17 6 0.000000214 0.000001264 0.000000727 18 6 0.000000085 0.000000401 -0.000000024 19 6 -0.000000251 -0.000002230 -0.000001775 20 6 -0.000000206 -0.000000312 -0.000000198 21 6 0.000000493 -0.000000419 -0.000000275 22 6 0.000000654 -0.000001190 -0.000000634 23 6 -0.000000080 -0.000001819 -0.000001049 24 6 -0.000000699 -0.000001709 -0.000001138 25 6 -0.000000468 -0.000001048 -0.000000702 26 6 -0.000000357 0.000000696 0.000000168 27 6 -0.000000792 -0.000000009 -0.000000262 28 6 -0.000001248 0.000000066 0.000000108 29 6 -0.000000854 0.000000777 0.000000252 30 6 -0.000000209 0.000001361 0.000000781 31 6 -0.000000073 0.000001210 0.000000971 32 1 0.000002197 -0.000002343 -0.000000910 33 1 0.000001701 0.000000013 0.000000396 34 1 -0.000000477 -0.000000321 -0.000000320 35 1 -0.000000261 0.000001788 0.000001008 36 1 0.000000409 0.000001364 0.000000964 37 1 0.000000890 0.000000109 0.000000300 38 1 0.000000866 -0.000001137 -0.000000525 39 1 -0.000001017 -0.000002293 -0.000001627 40 1 -0.000000970 -0.000000989 -0.000000836 41 1 -0.000001092 -0.000000559 -0.000000609 42 1 -0.000000955 0.000000856 0.000000293 43 1 -0.000000076 0.000001960 0.000001209 44 1 0.000001328 0.000000872 0.000000885 45 1 0.000001227 0.000000227 0.000000460 46 1 -0.000001976 0.000000784 0.000000011 47 1 -0.000001980 0.000001886 0.000000703 48 1 -0.000001833 0.000001555 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003242 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000440 RMS 0.000000084 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 DE= 4.73D-11 DEPred=-9.17D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00123 0.00196 0.00388 0.00434 0.00714 Eigenvalues --- 0.00795 0.00874 0.01074 0.01366 0.01451 Eigenvalues --- 0.01637 0.01728 0.01766 0.01830 0.01866 Eigenvalues --- 0.01907 0.02043 0.02106 0.02127 0.02161 Eigenvalues --- 0.02164 0.02190 0.02230 0.02259 0.02277 Eigenvalues --- 0.02287 0.02595 0.02697 0.02780 0.03016 Eigenvalues --- 0.03204 0.03428 0.03826 0.04061 0.04475 Eigenvalues --- 0.04569 0.04959 0.05177 0.05288 0.05478 Eigenvalues --- 0.05505 0.05711 0.06394 0.06825 0.07071 Eigenvalues --- 0.07728 0.08268 0.08380 0.08790 0.10737 Eigenvalues --- 0.11248 0.11989 0.12921 0.13292 0.13772 Eigenvalues --- 0.14029 0.14732 0.14965 0.14995 0.15374 Eigenvalues --- 0.15564 0.15761 0.15911 0.16244 0.16383 Eigenvalues --- 0.16586 0.17043 0.17917 0.18874 0.19096 Eigenvalues --- 0.20443 0.20583 0.21023 0.21423 0.21855 Eigenvalues --- 0.22140 0.22643 0.22960 0.23181 0.23704 Eigenvalues --- 0.23986 0.24389 0.24979 0.26200 0.26528 Eigenvalues --- 0.27262 0.27499 0.28585 0.30229 0.30507 Eigenvalues --- 0.31227 0.31477 0.33091 0.33333 0.33599 Eigenvalues --- 0.33816 0.34074 0.34434 0.34656 0.34798 Eigenvalues --- 0.35110 0.35265 0.35505 0.35544 0.35601 Eigenvalues --- 0.35689 0.35909 0.36160 0.36491 0.36781 Eigenvalues --- 0.36961 0.37302 0.38667 0.39476 0.40032 Eigenvalues --- 0.40900 0.41519 0.41909 0.43500 0.44119 Eigenvalues --- 0.44689 0.45498 0.46014 0.46161 0.47066 Eigenvalues --- 0.48318 0.48577 0.48782 0.49346 0.49754 Eigenvalues --- 0.50896 0.51476 0.52354 0.55461 0.59573 Eigenvalues --- 0.61572 0.63606 1.27189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 207 206 205 204 203 RFO step: Lambda=-4.90949264D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.63162 0.19158 0.00710 0.19060 -0.02090 Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 -0.00001 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.131484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.927258 6.676615 2 9 0 -2.008223 10.811962 2.835794 3 9 0 2.410635 9.471195 -0.001277 4 8 0 1.072980 8.393591 4.469783 5 7 0 1.117554 11.168666 5.085050 6 7 0 2.150446 10.905451 5.917309 7 7 0 2.702073 12.547910 4.464177 8 7 0 -0.511183 7.358218 6.486005 9 7 0 3.789592 4.282727 11.979353 10 6 0 3.071514 11.757074 5.506375 11 6 0 1.466674 12.143159 4.227418 12 6 0 -0.104997 10.395911 5.144846 13 6 0 -0.064649 9.168953 4.192746 14 6 0 -1.365118 8.318993 4.371653 15 6 0 -1.373233 7.103709 3.433132 16 6 0 -1.499121 7.858968 5.799889 17 6 0 -2.209183 7.235620 8.040157 18 6 0 -0.890796 7.007291 7.765127 19 6 0 2.997885 4.745090 11.268981 20 6 0 0.109871 6.429487 8.681380 21 6 0 -0.108309 6.399061 10.064162 22 6 0 0.832874 5.844375 10.916446 23 6 0 2.017657 5.316982 10.389951 24 6 0 2.251522 5.349755 9.010913 25 6 0 1.300900 5.903262 8.167526 26 6 0 0.061708 9.652649 2.750728 27 6 0 1.187191 9.326286 1.996226 28 6 0 1.312087 9.800863 0.700735 29 6 0 0.351358 10.601336 0.105446 30 6 0 -0.777139 10.933124 0.846802 31 6 0 -0.900395 10.457877 2.141107 32 1 0 4.041858 11.814072 5.978977 33 1 0 0.798869 12.522198 3.467283 34 1 0 0.906321 7.948055 5.319921 35 1 0 -2.219943 8.956319 4.135328 36 1 0 -2.757667 7.021942 8.945373 37 1 0 -1.011546 6.826237 10.485623 38 1 0 0.658285 5.826275 11.986006 39 1 0 3.170392 4.941398 8.606022 40 1 0 1.475848 5.925018 7.098395 41 1 0 1.960864 8.706609 2.429080 42 1 0 0.483664 10.955178 -0.909704 43 1 0 -1.560769 11.556274 0.432863 44 1 0 -0.945946 11.045307 4.899815 45 1 0 -0.211071 10.061050 6.177041 46 1 0 -0.493660 6.482369 3.614223 47 1 0 -2.269494 6.501833 3.599617 48 1 0 -1.364680 7.426072 2.389542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903360 0.000000 3 F 8.727874 5.419680 0.000000 4 O 4.649586 4.244084 4.789669 0.000000 5 N 5.471319 3.867411 5.515813 2.842812 0.000000 6 N 5.991644 5.176775 6.095445 3.092847 1.352332 7 N 7.660130 5.277502 5.430598 4.462325 2.190547 8 N 2.553209 5.243426 7.422030 2.765270 4.374353 9 N 9.348975 12.643189 13.128489 8.981805 10.103828 10 C 7.267298 5.816266 5.999686 4.047428 2.083674 11 C 6.607561 3.972859 5.090415 3.777962 1.344268 12 C 4.096381 3.021106 5.802249 2.419221 1.447534 13 C 4.035573 2.884141 4.879366 1.404328 2.488506 14 C 2.848836 2.997889 5.891213 2.441212 3.846197 15 C 3.717744 3.809352 5.631857 2.953371 5.045466 16 C 1.733372 4.214880 7.179066 2.944606 4.279262 17 C 1.718070 6.317911 9.539663 4.986086 5.938744 18 C 2.539662 6.326332 8.791319 4.078913 5.341658 19 C 8.191770 11.531986 12.235181 7.952730 9.112572 20 C 3.986146 7.606792 9.483356 4.745822 6.033973 21 C 4.704414 8.679439 10.821097 6.055631 7.003101 22 C 6.078719 9.901801 11.612055 6.936541 7.901537 23 C 6.760749 10.171912 11.197748 6.738422 7.949488 24 C 6.292539 9.279721 9.911164 5.592473 7.110415 25 C 4.975518 7.966994 8.982817 4.463965 6.104076 26 C 5.264976 2.373995 3.622694 2.358612 2.976941 27 C 6.429321 3.622537 2.346877 2.646025 3.597227 28 C 7.599614 4.074955 1.344734 4.030300 4.596841 29 C 7.843135 3.614801 2.351431 4.943917 5.070047 30 C 6.923250 2.342293 3.608099 4.795640 4.648451 31 C 5.599401 1.354713 4.065252 3.684864 3.639250 32 H 8.067299 6.891103 6.626719 4.774054 3.125253 33 H 6.766869 3.347155 4.892577 4.257410 2.133256 34 H 4.128522 4.781988 5.735683 0.974172 3.236065 35 H 2.848598 2.275308 6.230478 3.357360 4.115257 36 H 2.454012 7.228615 10.618509 6.048651 6.864018 37 H 4.432426 8.683274 11.343817 6.556841 7.249547 38 H 6.777510 10.756100 12.651131 7.953407 8.739293 39 H 7.115033 9.725076 9.756121 5.781457 7.442462 40 H 4.914900 7.361436 7.990904 3.628465 5.628301 41 H 6.571785 4.511272 2.587184 2.247396 3.718477 42 H 8.877318 4.500974 2.596279 5.987312 6.031954 43 H 7.362411 2.555053 4.506449 5.765061 5.382054 44 H 4.131480 2.333037 6.145337 3.360445 2.075466 45 H 3.541328 3.867499 6.737424 2.709969 2.045605 46 H 4.208559 4.652443 5.517232 2.615170 5.169209 47 H 3.467422 4.385076 6.609626 3.938028 5.954656 48 H 4.613152 3.475275 4.914422 3.347489 5.237772 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471078 6.430062 0.000000 9 N 9.126645 11.223806 7.624446 0.000000 10 C 1.320036 1.359443 5.757197 9.913675 0.000000 11 C 2.203451 1.321396 5.648787 11.281615 2.088133 12 C 2.437899 3.601951 3.345336 9.962396 3.474721 13 C 3.300938 4.375588 2.955875 9.968031 4.273114 14 C 4.630119 5.868078 2.474425 10.036911 5.726403 15 C 5.748103 6.878262 3.182443 10.375481 6.760763 16 C 4.755437 6.435863 1.302892 8.885142 6.014323 17 C 6.081159 8.070222 2.305130 7.760293 7.399280 18 C 5.278184 7.382644 1.379640 6.862141 6.585005 19 C 8.204181 10.357455 6.482195 1.159830 9.076397 20 C 5.642542 7.870160 2.463315 5.387536 6.872785 21 C 6.527320 8.778748 3.726325 4.831196 7.719650 22 C 7.234766 9.490155 4.871038 3.508660 8.321081 23 C 7.159130 9.373876 5.079613 2.595310 8.150750 24 C 6.359745 8.525799 4.247543 3.509393 7.349008 25 C 5.550414 7.734948 2.868458 4.832157 6.669626 26 C 3.994944 4.276677 4.420963 11.309319 4.591418 27 C 4.335494 4.331802 5.188052 11.483588 4.666963 28 C 5.397741 4.862286 6.539127 12.798245 5.478733 29 C 6.091548 5.321047 7.209253 13.882937 6.156704 30 C 5.855046 5.272367 6.682163 13.748327 6.099397 31 C 4.875208 4.768927 5.351403 12.526753 5.365538 32 H 2.099246 2.151316 6.390765 9.632720 1.080819 33 H 3.231604 2.148638 6.123366 12.218373 3.147733 34 H 3.263573 5.011556 1.927947 8.129939 4.385368 35 H 5.106356 6.101959 3.316545 10.930951 6.141947 36 H 6.952725 8.968065 3.347874 7.718479 8.259996 37 H 6.892581 9.098699 4.065748 5.634856 8.110329 38 H 8.053176 10.292490 5.827907 3.491084 9.109537 39 H 6.621132 8.673709 4.887687 3.492365 7.488059 40 H 5.162825 7.232250 2.525347 5.645731 6.252484 41 H 4.127783 4.409830 4.938403 10.682823 4.473100 42 H 7.027713 6.027995 8.283982 14.885515 6.964630 43 H 6.654009 5.950349 7.440823 14.657840 6.873055 44 H 3.262284 3.969336 4.037282 10.875554 4.124864 45 H 2.521356 4.195805 2.736937 9.113789 3.755217 46 H 5.644391 6.908394 3.002425 9.651946 6.641778 47 H 6.655780 7.875213 3.486587 10.576243 7.731729 48 H 6.075140 6.861182 4.184982 11.331885 6.939167 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345453 1.553560 0.000000 14 C 4.760682 2.549377 1.563860 0.000000 15 C 5.838838 3.921350 2.560203 1.535514 0.000000 16 C 5.442692 2.967953 2.521246 1.506466 2.487530 17 C 7.220307 4.774711 4.810340 3.917150 4.684111 18 C 6.667097 4.355008 4.256431 3.668952 4.359842 19 C 10.327616 8.891833 8.889477 8.909642 9.277408 20 C 7.370532 5.318436 5.261461 4.931488 5.495297 21 C 8.339233 6.338335 6.492129 6.137619 6.787277 22 C 9.209749 7.409956 7.554238 7.334113 7.902710 23 C 9.212877 7.603441 7.588086 7.528291 7.942787 24 C 8.345547 6.779628 6.570058 6.589324 6.879451 25 C 7.381615 5.594376 5.322438 5.229920 5.568353 26 C 3.218258 2.512376 1.526219 2.538084 3.003636 27 C 3.604317 3.567584 2.533092 3.629266 3.682434 28 C 4.236478 4.702376 3.806423 4.779017 4.685251 29 C 4.540022 5.064189 4.350954 5.133800 5.126510 30 C 4.234082 4.383327 3.849062 4.427637 4.659276 31 C 3.577134 3.107884 2.563009 3.125080 3.625375 32 H 3.131745 4.461318 5.201026 6.635846 7.615251 33 H 1.080481 2.855221 3.537825 4.813279 5.837741 34 H 4.371094 2.654321 1.924552 2.489225 3.077216 35 H 4.873970 2.750373 2.166518 1.092136 2.154568 36 H 8.144386 5.732742 5.869367 4.953832 5.684026 37 H 8.577666 6.487550 6.781241 6.303488 7.067209 38 H 10.037539 8.262302 8.510642 8.263545 8.883161 39 H 8.598848 7.242902 6.914819 7.064622 7.216572 40 H 6.848933 5.128774 4.619421 4.608398 4.789648 41 H 3.910003 3.807481 2.725249 3.871174 3.833225 42 H 5.363547 6.108754 5.433805 6.185482 6.094432 43 H 4.889632 5.066409 4.698340 5.102189 5.372348 44 H 2.734617 1.090390 2.190282 2.808461 4.227284 45 H 3.309235 1.090326 2.180528 2.761523 4.198276 46 H 6.021915 4.220152 2.781452 2.169407 1.092019 47 H 6.795413 4.715572 3.510936 2.171636 1.092362 48 H 5.800454 4.242458 2.824758 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226560 1.365987 0.000000 19 C 7.735003 6.613744 5.702315 0.000000 20 C 3.596562 2.537524 1.474690 4.227706 0.000000 21 C 4.716960 3.034815 2.503556 3.719631 1.400219 22 C 5.972934 4.411656 3.775476 2.453566 2.420869 23 C 6.316494 5.202777 4.266843 1.435479 2.792227 24 C 5.538425 4.939306 3.764780 2.453884 2.420967 25 C 4.155792 3.756606 2.486832 3.720235 1.399825 26 C 3.866635 6.243159 5.748859 10.259918 6.750091 27 C 4.882330 7.241225 6.555607 10.499998 7.365008 28 C 6.138014 8.535041 7.909638 11.835987 8.746554 29 C 6.585707 8.991332 8.551655 12.881158 9.539879 30 C 5.874076 8.213808 7.955394 12.695054 9.080207 31 C 4.527636 6.847967 6.598199 11.452101 7.747499 32 H 6.810093 8.017867 7.115233 8.890699 7.194251 33 H 5.698028 7.609695 7.193096 11.233236 8.048767 34 H 2.454477 4.196858 3.177058 7.072832 3.773565 35 H 2.120030 4.267154 4.329062 9.790260 5.699079 36 H 3.489788 1.079773 2.208711 6.611323 2.939977 37 H 4.822900 2.753585 2.729187 4.584797 2.161083 38 H 6.859612 5.077238 4.648684 2.675223 3.403700 39 H 6.179883 5.875669 4.633386 2.675752 3.403950 40 H 3.778455 4.022940 2.686419 4.593758 2.150866 41 H 4.904319 7.144039 6.284349 9.742326 6.906716 42 H 7.650921 10.059152 9.629519 13.899888 10.611809 43 H 6.517580 8.772652 8.654722 13.586575 9.854594 44 H 3.356918 5.096198 4.951629 9.788403 6.059768 45 H 2.578852 3.930229 3.508487 8.030236 4.423004 46 H 2.771843 4.806173 4.202768 8.590946 5.103247 47 H 2.697496 4.501164 4.416760 9.468399 5.611678 48 H 3.440341 5.716547 5.412657 10.250077 6.538709 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414314 2.789099 2.407621 1.386129 0.000000 26 C 8.006314 9.043041 8.998972 7.905701 6.703373 27 C 8.679779 9.582252 9.339102 8.133353 7.057972 28 C 10.062979 10.965591 10.699717 9.473857 8.422849 29 C 10.818800 11.821093 11.682123 10.511759 9.379268 30 C 10.293920 11.396720 11.420317 10.344057 9.121993 31 C 8.937348 10.064551 10.148264 9.122594 7.868160 32 H 7.952041 8.385311 8.109640 7.361068 6.873155 33 H 9.046247 10.004224 10.065979 9.180739 8.133550 34 H 5.092807 5.979294 5.819177 4.710006 3.527850 35 H 6.793353 8.061479 8.385842 7.534762 6.162476 36 H 2.942578 4.261898 5.272325 5.281332 4.281175 37 H 1.084411 2.133436 3.385717 3.873290 3.401891 38 H 2.146912 1.083867 2.157467 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240190 9.027742 8.652646 7.394152 6.420598 42 H 11.896822 12.887982 12.721030 11.531034 10.420453 43 H 11.021271 12.176240 12.283221 11.253328 9.998536 44 H 6.997123 8.149463 8.469844 7.717788 6.493603 45 H 5.341389 6.429007 6.724733 6.024242 4.851318 46 H 6.461977 7.449106 7.319518 6.159797 4.928324 47 H 6.817010 7.974517 8.117400 7.144858 5.828533 48 H 7.844299 8.946457 8.938402 7.824996 6.542887 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825140 2.428871 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378971 2.720555 2.394031 1.384297 32 H 5.561918 5.495499 6.274114 7.041937 7.094930 33 H 3.048141 3.539583 3.914440 3.897681 3.446139 34 H 3.196837 3.609066 4.993438 5.876957 5.635022 35 H 2.758247 4.039950 4.998492 5.055455 4.099250 36 H 7.296789 8.316402 9.605173 10.031072 9.209055 37 H 8.304762 9.118911 10.487693 11.129104 10.479902 38 H 10.014360 10.598373 11.982577 12.807931 12.337836 39 H 8.132913 8.176169 9.463681 10.594415 10.568315 40 H 5.898919 6.138736 7.481915 8.487271 8.321028 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908118 3.404801 2.147613 1.083161 2.162273 43 H 3.410091 3.868880 3.377355 2.162253 1.083391 44 H 2.751988 3.992008 4.927436 4.986590 4.058078 45 H 3.461332 4.469253 5.690135 6.121478 5.430690 46 H 3.332377 3.678456 4.770905 5.476446 5.248638 47 H 4.010331 4.743107 5.666995 5.990327 5.425998 48 H 2.668836 3.205863 3.956865 4.271321 3.876166 31 32 33 34 35 31 C 0.000000 32 H 6.402685 0.000000 33 H 2.984571 4.162575 0.000000 34 H 4.434894 5.021159 4.936253 0.000000 35 H 2.823615 7.125724 4.719640 3.491903 0.000000 36 H 7.845581 8.831622 8.538808 5.237022 5.212244 37 H 9.101214 8.409830 9.218388 5.623270 6.806152 38 H 10.991053 9.131629 10.836225 7.000011 8.928298 39 H 9.423268 7.409079 9.460406 4.996445 8.072324 40 H 7.125170 6.520618 7.560824 2.753182 5.623827 41 H 3.366997 5.156416 4.121506 3.169294 4.522476 42 H 3.386794 7.800793 4.659712 6.930343 6.062778 43 H 2.135572 7.887666 3.963408 6.556609 4.571929 44 H 2.820925 5.160792 2.697727 3.633229 2.563471 45 H 4.113563 4.604315 3.797370 2.539285 3.069949 46 H 4.259127 7.388507 6.178329 2.649072 3.061378 47 H 4.433053 8.585708 6.758487 3.890604 2.512756 48 H 3.077194 7.833852 5.640299 3.743933 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726922 2.457521 0.000000 39 H 6.291717 4.957230 4.303252 0.000000 40 H 4.747338 4.297980 4.956500 2.472231 0.000000 41 H 8.219776 8.790842 10.066174 7.334466 5.456647 42 H 11.095004 12.212177 13.879318 11.572947 9.508764 43 H 9.718826 11.123528 13.085572 11.530005 9.239124 44 H 5.986347 7.000437 8.945723 8.242446 6.075871 45 H 4.835803 5.446894 7.241075 6.598869 4.560850 46 H 5.817046 6.899463 8.476095 6.381060 4.040923 47 H 5.393137 7.007477 8.908410 7.555886 5.157688 48 H 6.714362 8.125948 9.936994 8.086106 5.700444 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474772 5.983512 4.537924 0.000000 45 H 4.538615 7.176634 6.087114 1.772036 0.000000 46 H 3.518024 6.436389 6.083115 4.762112 4.410765 47 H 4.911937 6.909858 6.006496 4.907693 4.852653 48 H 3.563787 5.172619 4.574453 4.424441 4.755951 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319499 0.0729768 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 3126.4898717485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474161073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000013 0.000003 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3613 3363. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3658 3551. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000146 0.000002082 0.000001257 2 9 0.000000589 0.000001740 0.000001083 3 9 -0.000001056 -0.000000493 -0.000000917 4 8 -0.000000276 -0.000000471 -0.000000352 5 7 0.000002156 -0.000000211 0.000000064 6 7 0.000001372 -0.000001279 -0.000000477 7 7 0.000002697 -0.000001307 -0.000000715 8 7 -0.000000064 0.000000399 0.000000462 9 7 -0.000000065 -0.000003179 -0.000002085 10 6 0.000001800 -0.000001562 -0.000000370 11 6 0.000001053 -0.000000594 0.000000746 12 6 0.000000946 0.000000450 0.000000478 13 6 -0.000000588 0.000000353 0.000000182 14 6 -0.000000535 0.000000891 0.000000542 15 6 -0.000001801 0.000001638 0.000000455 16 6 -0.000000568 0.000001143 0.000000839 17 6 -0.000000176 0.000001386 0.000000458 18 6 0.000000303 0.000000218 -0.000000166 19 6 -0.000000515 -0.000002065 -0.000001652 20 6 0.000000081 -0.000000340 -0.000000247 21 6 0.000000403 -0.000000602 0.000000017 22 6 0.000000835 -0.000001132 -0.000000537 23 6 -0.000000130 -0.000001817 -0.000001039 24 6 -0.000000551 -0.000001725 -0.000001060 25 6 -0.000000307 -0.000001124 -0.000000924 26 6 -0.000000774 0.000000561 0.000000034 27 6 -0.000000643 -0.000000071 -0.000000218 28 6 -0.000001555 0.000000278 0.000000223 29 6 -0.000000795 0.000000813 0.000000052 30 6 -0.000000058 0.000001358 0.000000842 31 6 -0.000000012 0.000001128 0.000001136 32 1 0.000002270 -0.000002308 -0.000000967 33 1 0.000001885 -0.000000028 0.000000371 34 1 -0.000000466 -0.000000440 -0.000000112 35 1 -0.000000197 0.000001822 0.000001047 36 1 0.000000481 0.000001409 0.000000948 37 1 0.000000792 0.000000000 0.000000345 38 1 0.000000760 -0.000001257 -0.000000534 39 1 -0.000000916 -0.000002275 -0.000001698 40 1 -0.000000908 -0.000000964 -0.000000747 41 1 -0.000001076 -0.000000497 -0.000000628 42 1 -0.000000978 0.000000887 0.000000364 43 1 -0.000000116 0.000001911 0.000001142 44 1 0.000001202 0.000000848 0.000000907 45 1 0.000001333 0.000000320 0.000000472 46 1 -0.000001947 0.000000793 0.000000046 47 1 -0.000001885 0.000001876 0.000000655 48 1 -0.000001857 0.000001437 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000518 RMS 0.000000148 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 DE= -1.50D-11 DEPred=-1.13D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00209 0.00379 0.00435 0.00569 0.00768 Eigenvalues --- 0.00854 0.01151 0.01312 0.01394 0.01530 Eigenvalues --- 0.01682 0.01729 0.01778 0.01807 0.01845 Eigenvalues --- 0.01960 0.01992 0.02102 0.02143 0.02160 Eigenvalues --- 0.02183 0.02216 0.02232 0.02278 0.02404 Eigenvalues --- 0.02458 0.02636 0.02670 0.03004 0.03080 Eigenvalues --- 0.03361 0.03675 0.03817 0.04119 0.04632 Eigenvalues --- 0.04896 0.05128 0.05234 0.05422 0.05532 Eigenvalues --- 0.05583 0.05825 0.06546 0.06951 0.07330 Eigenvalues --- 0.08065 0.08325 0.08557 0.08793 0.11089 Eigenvalues --- 0.11170 0.11424 0.12995 0.13625 0.13993 Eigenvalues --- 0.14452 0.14710 0.14996 0.15141 0.15288 Eigenvalues --- 0.15542 0.15711 0.15789 0.16026 0.16166 Eigenvalues --- 0.17023 0.17505 0.18411 0.19218 0.19624 Eigenvalues --- 0.20227 0.20349 0.21119 0.21473 0.21615 Eigenvalues --- 0.22020 0.22545 0.23130 0.23518 0.23941 Eigenvalues --- 0.24570 0.24996 0.25406 0.25937 0.26856 Eigenvalues --- 0.27527 0.28033 0.28483 0.29793 0.30322 Eigenvalues --- 0.31294 0.31535 0.32651 0.33371 0.33696 Eigenvalues --- 0.34137 0.34305 0.34618 0.34704 0.35078 Eigenvalues --- 0.35155 0.35260 0.35524 0.35549 0.35603 Eigenvalues --- 0.35670 0.35807 0.36037 0.36295 0.36489 Eigenvalues --- 0.37264 0.37460 0.37801 0.39073 0.39494 Eigenvalues --- 0.40566 0.40971 0.41934 0.42885 0.44175 Eigenvalues --- 0.44408 0.45246 0.46218 0.46372 0.46674 Eigenvalues --- 0.47611 0.48516 0.49010 0.49395 0.50147 Eigenvalues --- 0.50734 0.51450 0.52391 0.52794 0.59152 Eigenvalues --- 0.60921 0.63882 1.27523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 208 207 206 205 204 RFO step: Lambda=-1.41966931D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20064 0.30917 0.11411 0.01605 0.36002 Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 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0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.205250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992869 7.927254 6.676616 2 9 0 -2.008223 10.811961 2.835791 3 9 0 2.410643 9.471200 -0.001270 4 8 0 1.072970 8.393581 4.469783 5 7 0 1.117558 11.168656 5.085053 6 7 0 2.150444 10.905438 5.917319 7 7 0 2.702087 12.547892 4.464187 8 7 0 -0.511189 7.358215 6.486001 9 7 0 3.789609 4.282761 11.979351 10 6 0 3.071517 11.757057 5.506389 11 6 0 1.466686 12.143148 4.227424 12 6 0 -0.104998 10.395908 5.144846 13 6 0 -0.064656 9.168949 4.192745 14 6 0 -1.365128 8.318995 4.371652 15 6 0 -1.373252 7.103716 3.433125 16 6 0 -1.499129 7.858966 5.799888 17 6 0 -2.209187 7.235612 8.040154 18 6 0 -0.890799 7.007283 7.765121 19 6 0 2.997899 4.745119 11.268981 20 6 0 0.109871 6.429483 8.681375 21 6 0 -0.108311 6.399053 10.064157 22 6 0 0.832877 5.844379 10.916442 23 6 0 2.017666 5.316999 10.389950 24 6 0 2.251532 5.349773 9.010912 25 6 0 1.300907 5.903270 8.167523 26 6 0 0.061705 9.652646 2.750728 27 6 0 1.187191 9.326285 1.996229 28 6 0 1.312091 9.800865 0.700739 29 6 0 0.351364 10.601338 0.105448 30 6 0 -0.777135 10.933125 0.846802 31 6 0 -0.900395 10.457876 2.141106 32 1 0 4.041859 11.814052 5.978997 33 1 0 0.798889 12.522187 3.467282 34 1 0 0.906308 7.948044 5.319919 35 1 0 -2.219950 8.956327 4.135333 36 1 0 -2.757668 7.021933 8.945371 37 1 0 -1.011555 6.826217 10.485616 38 1 0 0.658285 5.826276 11.986001 39 1 0 3.170408 4.941424 8.606022 40 1 0 1.475857 5.925027 7.098392 41 1 0 1.960863 8.706608 2.429083 42 1 0 0.483672 10.955182 -0.909701 43 1 0 -1.560765 11.556275 0.432861 44 1 0 -0.945943 11.045308 4.899815 45 1 0 -0.211073 10.061047 6.177041 46 1 0 -0.493681 6.482371 3.614211 47 1 0 -2.269515 6.501843 3.599610 48 1 0 -1.364701 7.426083 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903366 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649584 4.244084 4.789670 0.000000 5 N 5.471323 3.867418 5.515805 2.842813 0.000000 6 N 5.991643 5.176782 6.095444 3.092853 1.352332 7 N 7.660135 5.277514 5.430588 4.462326 2.190548 8 N 2.553210 5.243426 7.422027 2.765263 4.374350 9 N 9.348976 12.643180 13.128470 8.981792 10.103798 10 C 7.267297 5.816276 5.999684 4.047433 2.083674 11 C 6.607567 3.972870 5.090403 3.777963 1.344267 12 C 4.096385 3.021110 5.802245 2.419222 1.447535 13 C 4.035574 2.884141 4.879367 1.404329 2.488508 14 C 2.848836 2.997886 5.891219 2.441212 3.846198 15 C 3.717743 3.809341 5.631865 2.953374 5.045468 16 C 1.733372 4.214882 7.179070 2.944603 4.279263 17 C 1.718069 6.317915 9.539663 4.986080 5.938744 18 C 2.539664 6.326335 8.791316 4.078905 5.341656 19 C 8.191770 11.531979 12.235165 7.952718 9.112545 20 C 3.986148 7.606792 9.483349 4.745814 6.033964 21 C 4.704413 8.679441 10.821092 6.055625 7.003095 22 C 6.078719 9.901800 11.612046 6.936533 7.901523 23 C 6.760750 10.171908 11.197735 6.738411 7.949466 24 C 6.292543 9.279717 9.911150 5.592462 7.110391 25 C 4.975523 7.966992 8.982807 4.463954 6.104058 26 C 5.264979 2.373995 3.622695 2.358612 2.976943 27 C 6.429325 3.622536 2.346878 2.646025 3.597223 28 C 7.599619 4.074954 1.344735 4.030300 4.596837 29 C 7.843142 3.614801 2.351431 4.943918 5.070047 30 C 6.923256 2.342293 3.608099 4.795640 4.648453 31 C 5.599406 1.354713 4.065252 3.684864 3.639254 32 H 8.067297 6.891113 6.626720 4.774060 3.125253 33 H 6.766880 3.347168 4.892557 4.257407 2.133256 34 H 4.128516 4.781988 5.735685 0.974172 3.236067 35 H 2.848599 2.275306 6.230487 3.357360 4.115256 36 H 2.454012 7.228620 10.618509 6.048645 6.864018 37 H 4.432422 8.683279 11.343816 6.556838 7.249550 38 H 6.777507 10.756100 12.651123 7.953400 8.739281 39 H 7.115038 9.725070 9.756105 5.781445 7.442434 40 H 4.914908 7.361434 7.990893 3.628452 5.628282 41 H 6.571788 4.511271 2.587184 2.247397 3.718470 42 H 8.877325 4.500973 2.596280 5.987313 6.031954 43 H 7.362418 2.555053 4.506449 5.765061 5.382059 44 H 4.131488 2.333043 6.145333 3.360446 2.075468 45 H 3.541333 3.867503 6.737421 2.709971 2.045604 46 H 4.208557 4.652432 5.517236 2.615171 5.169210 47 H 3.467421 4.385067 6.609636 3.938030 5.954658 48 H 4.613152 3.475261 4.914435 3.347495 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471072 6.430057 0.000000 9 N 9.126606 11.223760 7.624446 0.000000 10 C 1.320036 1.359443 5.757190 9.913627 0.000000 11 C 2.203451 1.321397 5.648783 11.281579 2.088133 12 C 2.437899 3.601952 3.345335 9.962378 3.474722 13 C 3.300942 4.375592 2.955871 9.968020 4.273119 14 C 4.630121 5.868081 2.474426 10.036911 5.726406 15 C 5.748108 6.878265 3.182448 10.375496 6.760768 16 C 4.755435 6.435864 1.302892 8.885143 6.014322 17 C 6.081153 8.070221 2.305129 7.760293 7.399275 18 C 5.278176 7.382638 1.379640 6.862141 6.584996 19 C 8.204145 10.357413 6.482196 1.159830 9.076352 20 C 5.642527 7.870145 2.463316 5.387535 6.872767 21 C 6.527307 8.778737 3.726325 4.831195 7.719635 22 C 7.234745 9.490133 4.871039 3.508660 8.321054 23 C 7.159099 9.373842 5.079615 2.595309 8.150713 24 C 6.359713 8.525763 4.247545 3.509391 7.348969 25 C 5.550389 7.734921 2.868461 4.832155 6.669597 26 C 3.994950 4.276682 4.420960 11.309307 4.591426 27 C 4.335497 4.331799 5.188048 11.483573 4.666965 28 C 5.397743 4.862283 6.539124 12.798229 5.478736 29 C 6.091553 5.321050 7.209251 13.882922 6.156711 30 C 5.855052 5.272375 6.682161 13.748315 6.099406 31 C 4.875215 4.768936 5.351401 12.526741 5.365547 32 H 2.099246 2.151316 6.390758 9.632664 1.080819 33 H 3.231603 2.148637 6.123363 12.218341 3.147733 34 H 3.263578 5.011557 1.927938 8.129930 4.385371 35 H 5.106354 6.101962 3.316544 10.930949 6.141947 36 H 6.952717 8.968063 3.347873 7.718480 8.259988 37 H 6.892577 9.098698 4.065748 5.634855 8.110325 38 H 8.053156 10.292470 5.827908 3.491085 9.109513 39 H 6.621096 8.673666 4.887690 3.492363 7.488014 40 H 5.162800 7.232221 2.525352 5.645728 6.252455 41 H 4.127782 4.409822 4.938399 10.682806 4.473098 42 H 7.027717 6.027999 8.283980 14.885499 6.964637 43 H 6.654017 5.950361 7.440821 14.657829 6.873066 44 H 3.262283 3.969339 4.037283 10.875538 4.124864 45 H 2.521351 4.195803 2.736938 9.113772 3.755213 46 H 5.644398 6.908396 3.002430 9.651965 6.641784 47 H 6.655784 7.875216 3.486594 10.576264 7.731734 48 H 6.075147 6.861186 4.184987 11.331899 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345455 1.553561 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838839 3.921350 2.560203 1.535514 0.000000 16 C 5.442694 2.967955 2.521245 1.506466 2.487532 17 C 7.220309 4.774713 4.810339 3.917149 4.684111 18 C 6.667094 4.355009 4.256429 3.668952 4.359846 19 C 10.327583 8.891817 8.889467 8.909643 9.277423 20 C 7.370522 5.318433 5.261457 4.931489 5.495305 21 C 8.339226 6.338334 6.492126 6.137619 6.787283 22 C 9.209732 7.409949 7.554233 7.334114 7.902719 23 C 9.212850 7.603429 7.588078 7.528292 7.942801 24 C 8.345519 6.779615 6.570051 6.589328 6.879469 25 C 7.381595 5.594367 5.322432 5.229924 5.568368 26 C 3.218261 2.512376 1.526219 2.538085 3.003633 27 C 3.604312 3.567581 2.533092 3.629270 3.682438 28 C 4.236472 4.702372 3.806423 4.779021 4.685255 29 C 4.540022 5.064188 4.350955 5.133803 5.126509 30 C 4.234087 4.383327 3.849062 4.427638 4.659270 31 C 3.577141 3.107885 2.563009 3.125080 3.625368 32 H 3.131745 4.461319 5.201031 6.635849 7.615258 33 H 1.080481 2.855223 3.537825 4.813281 5.837738 34 H 4.371094 2.654322 1.924552 2.489224 3.077219 35 H 4.873971 2.750370 2.166518 1.092136 2.154568 36 H 8.144387 5.732744 5.869365 4.953831 5.684027 37 H 8.577669 6.487554 6.781242 6.303488 7.067210 38 H 10.037525 8.262296 8.510637 8.263544 8.883169 39 H 8.598814 7.242887 6.914811 7.064627 7.216593 40 H 6.848911 5.128764 4.619415 4.608404 4.789668 41 H 3.909993 3.807477 2.725250 3.871179 3.833234 42 H 5.363546 6.108753 5.433806 6.185486 6.094431 43 H 4.889641 5.066410 4.698340 5.102189 5.372339 44 H 2.734619 1.090390 2.190283 2.808462 4.227283 45 H 3.309234 1.090326 2.180529 2.761525 4.198279 46 H 6.021915 4.220152 2.781450 2.169406 1.092019 47 H 6.795415 4.715573 3.510936 2.171637 1.092362 48 H 5.800456 4.242458 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537526 1.474691 4.227705 0.000000 21 C 4.716960 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538428 4.939309 3.764782 2.453884 2.420967 25 C 4.155796 3.756609 2.486835 3.720234 1.399825 26 C 3.866635 6.243159 5.748857 10.259907 6.750087 27 C 4.882331 7.241224 6.555603 10.499985 7.365002 28 C 6.138016 8.535041 7.909635 11.835973 8.746547 29 C 6.585710 8.991334 8.551654 12.881146 9.539875 30 C 5.874078 8.213811 7.955394 12.695043 9.080204 31 C 4.527637 6.847969 6.598199 11.452091 7.747496 32 H 6.810091 8.017858 7.115222 8.890647 7.194230 33 H 5.698032 7.609701 7.193096 11.233207 8.048761 34 H 2.454472 4.196849 3.177049 7.072823 3.773556 35 H 2.120030 4.267154 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822898 2.753581 2.729186 4.584796 2.161083 38 H 6.859611 5.077237 4.648684 2.675222 3.403700 39 H 6.179887 5.875673 4.633388 2.675751 3.403951 40 H 3.778462 4.022946 2.686422 4.593757 2.150867 41 H 4.904321 7.144036 6.284344 9.742311 6.906708 42 H 7.650924 10.059154 9.629518 13.899875 10.611805 43 H 6.517582 8.772655 8.654722 13.586565 9.854593 44 H 3.356922 5.096204 4.951633 9.788388 6.059767 45 H 2.578856 3.930233 3.508490 8.030221 4.423002 46 H 2.771844 4.806173 4.202772 8.590965 5.103256 47 H 2.697498 4.501165 4.416765 9.468420 5.611688 48 H 3.440343 5.716548 5.412661 10.250092 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006311 9.043036 8.998963 7.905692 6.703366 27 C 8.679774 9.582244 9.339090 8.133342 7.057962 28 C 10.062974 10.965583 10.699705 9.473845 8.422840 29 C 10.818797 11.821087 11.682113 10.511749 9.379260 30 C 10.293919 11.396716 11.420309 10.344049 9.121988 31 C 8.937347 10.064547 10.148257 9.122587 7.868155 32 H 7.952022 8.385280 8.109596 7.361025 6.873122 33 H 9.046244 10.004212 10.065956 9.180715 8.133532 34 H 5.092800 5.979287 5.819169 4.709997 3.527840 35 H 6.793351 8.061477 8.385841 7.534763 6.162479 36 H 2.942575 4.261897 5.272326 5.281335 4.281178 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142503 1.083569 41 H 8.240184 9.027733 8.652633 7.394139 6.420587 42 H 11.896819 12.887975 12.721020 11.531024 10.420445 43 H 11.021271 12.176237 12.283214 11.253321 9.998531 44 H 6.997123 8.149458 8.469834 7.717777 6.493597 45 H 5.341388 6.429000 6.724721 6.024231 4.851310 46 H 6.461985 7.449118 7.319535 6.159818 4.928342 47 H 6.817018 7.974530 8.117419 7.144881 5.828553 48 H 7.844304 8.946467 8.938415 7.825013 6.542901 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561927 5.495503 6.274118 7.041946 7.094940 33 H 3.048139 3.539571 3.914425 3.897674 3.446141 34 H 3.196837 3.609066 4.993439 5.876958 5.635022 35 H 2.758250 4.039956 4.998499 5.055462 4.099254 36 H 7.296789 8.316401 9.605174 10.031075 9.209059 37 H 8.304763 9.118910 10.487692 11.129105 10.479904 38 H 10.014355 10.598366 11.982569 12.807926 12.337832 39 H 8.132903 8.176155 9.463667 10.594404 10.568305 40 H 5.898912 6.138726 7.481905 8.487264 8.321022 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751988 3.992006 4.927433 4.986589 4.058078 45 H 3.461333 4.469251 5.690133 6.121478 5.430691 46 H 3.332371 3.678456 4.770905 5.476441 5.248629 47 H 4.010330 4.743113 5.667001 5.990328 5.425994 48 H 2.668834 3.205871 3.956872 4.271321 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402695 0.000000 33 H 2.984575 4.162574 0.000000 34 H 4.434894 5.021163 4.936252 0.000000 35 H 2.823618 7.125724 4.719644 3.491901 0.000000 36 H 7.845584 8.831610 8.538814 5.237013 5.212244 37 H 9.101217 8.409822 9.218394 5.623266 6.806150 38 H 10.991049 9.131601 10.836216 7.000005 8.928295 39 H 9.423259 7.409028 9.460376 4.996437 8.072327 40 H 7.125165 6.520585 7.560805 2.753171 5.623832 41 H 3.366997 5.156418 4.121490 3.169296 4.522482 42 H 3.386795 7.800802 4.659704 6.930344 6.062785 43 H 2.135572 7.887678 3.963415 6.556608 4.571931 44 H 2.820927 5.160792 2.697733 3.633231 2.563468 45 H 4.113564 4.604311 3.797371 2.539287 3.069946 46 H 4.259119 7.388515 6.178325 2.649077 3.061377 47 H 4.433049 8.585714 6.758487 3.890606 2.512757 48 H 3.077185 7.833862 5.640295 3.743938 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726918 2.457520 0.000000 39 H 6.291721 4.957230 4.303252 0.000000 40 H 4.747343 4.297982 4.956501 2.472230 0.000000 41 H 8.219773 8.790839 10.066166 7.334451 5.456635 42 H 11.095007 12.212179 13.879312 11.572935 9.508757 43 H 9.718830 11.123532 13.085569 11.529996 9.239120 44 H 5.986353 7.000443 8.945718 8.242433 6.075865 45 H 4.835805 5.446900 7.241070 6.598856 4.560843 46 H 5.817047 6.899466 8.476105 6.381084 4.040944 47 H 5.393139 7.007479 8.908421 7.555913 5.157713 48 H 6.714363 8.125950 9.937002 8.086126 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474769 5.983511 4.537926 0.000000 45 H 4.538612 7.176633 6.087116 1.772036 0.000000 46 H 3.518031 6.436384 6.083104 4.762112 4.410769 47 H 4.911946 6.909859 6.006489 4.907693 4.852656 48 H 3.563801 5.172619 4.574440 4.424438 4.755953 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729770 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 3126.4901459368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4476902959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000015 -0.000004 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3674 3562. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3650 3578. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 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 0.000000033 0.000001804 0.000001234 2 9 0.000000329 0.000001845 0.000001306 3 9 -0.000001650 -0.000000424 -0.000000551 4 8 -0.000000427 -0.000000269 -0.000000357 5 7 0.000001426 -0.000000558 0.000000331 6 7 0.000001628 -0.000001258 -0.000000481 7 7 0.000001988 -0.000001271 -0.000000263 8 7 -0.000000265 0.000000329 0.000000266 9 7 -0.000000056 -0.000003150 -0.000001880 10 6 0.000002031 -0.000001643 -0.000000662 11 6 0.000001980 -0.000000468 0.000000116 12 6 0.000001114 0.000000370 0.000000454 13 6 -0.000000162 0.000000514 0.000000220 14 6 -0.000000561 0.000001251 0.000000510 15 6 -0.000001657 0.000001401 0.000000480 16 6 -0.000000226 0.000001086 0.000000498 17 6 0.000000304 0.000001189 0.000000905 18 6 -0.000000102 0.000000469 0.000000248 19 6 -0.000000193 -0.000002442 -0.000001712 20 6 -0.000000094 -0.000000329 -0.000000282 21 6 0.000000486 -0.000000350 -0.000000197 22 6 0.000000392 -0.000001142 -0.000000609 23 6 -0.000000022 -0.000001943 -0.000001161 24 6 -0.000000582 -0.000001744 -0.000001084 25 6 -0.000000694 -0.000000901 -0.000000777 26 6 -0.000000220 0.000000584 0.000000321 27 6 -0.000000804 0.000000036 -0.000000268 28 6 -0.000000930 0.000000017 -0.000000245 29 6 -0.000000861 0.000000779 0.000000387 30 6 -0.000000209 0.000001393 0.000000702 31 6 -0.000000117 0.000001232 0.000000703 32 1 0.000002186 -0.000002346 -0.000000928 33 1 0.000001677 0.000000026 0.000000386 34 1 -0.000000370 -0.000000372 -0.000000237 35 1 -0.000000267 0.000001762 0.000001028 36 1 0.000000402 0.000001384 0.000000886 37 1 0.000000948 0.000000105 0.000000265 38 1 0.000000854 -0.000001168 -0.000000522 39 1 -0.000001026 -0.000002260 -0.000001629 40 1 -0.000000994 -0.000000955 -0.000000838 41 1 -0.000001069 -0.000000537 -0.000000584 42 1 -0.000000935 0.000000858 0.000000316 43 1 -0.000000049 0.000001926 0.000001205 44 1 0.000001319 0.000000856 0.000000838 45 1 0.000001193 0.000000158 0.000000446 46 1 -0.000001927 0.000000756 -0.000000011 47 1 -0.000001969 0.000001889 0.000000719 48 1 -0.000001855 0.000001509 0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000227 RMS 0.000000064 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 DE= -1.13D-10 DEPred=-2.21D-11 R= 5.11D+00 Trust test= 5.11D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00023 0.00077 0.00161 0.00351 Eigenvalues --- 0.00535 0.00754 0.00858 0.01130 0.01210 Eigenvalues --- 0.01443 0.01490 0.01676 0.01772 0.01846 Eigenvalues --- 0.01872 0.01929 0.01950 0.02077 0.02098 Eigenvalues --- 0.02152 0.02189 0.02216 0.02237 0.02273 Eigenvalues --- 0.02311 0.02465 0.02587 0.02640 0.02953 Eigenvalues --- 0.03124 0.03469 0.03848 0.04106 0.04659 Eigenvalues --- 0.04730 0.04817 0.05046 0.05249 0.05373 Eigenvalues --- 0.05586 0.05706 0.05874 0.06362 0.06807 Eigenvalues --- 0.07056 0.07726 0.08238 0.08921 0.10067 Eigenvalues --- 0.10118 0.11360 0.12184 0.12970 0.13577 Eigenvalues --- 0.13981 0.14383 0.14707 0.14910 0.15039 Eigenvalues --- 0.15405 0.15559 0.15771 0.15831 0.15927 Eigenvalues --- 0.16079 0.17053 0.17153 0.17963 0.19241 Eigenvalues --- 0.19485 0.20057 0.20933 0.21299 0.21497 Eigenvalues --- 0.22122 0.22441 0.22794 0.23169 0.23419 Eigenvalues --- 0.23594 0.24197 0.24441 0.25283 0.26384 Eigenvalues --- 0.27136 0.27671 0.28114 0.29613 0.30568 Eigenvalues --- 0.30670 0.31710 0.32396 0.32956 0.33173 Eigenvalues --- 0.33735 0.34045 0.34367 0.34855 0.35025 Eigenvalues --- 0.35241 0.35457 0.35493 0.35514 0.35658 Eigenvalues --- 0.35778 0.35846 0.36182 0.36333 0.36815 Eigenvalues --- 0.37036 0.37721 0.38782 0.39281 0.40277 Eigenvalues --- 0.41067 0.41669 0.42309 0.42865 0.43481 Eigenvalues --- 0.44130 0.45508 0.46278 0.46508 0.47060 Eigenvalues --- 0.47985 0.48367 0.49314 0.49468 0.50067 Eigenvalues --- 0.51404 0.52472 0.53994 0.55855 0.60478 Eigenvalues --- 0.63935 0.68359 1.27186 Eigenvalue 1 is 5.50D-12 Eigenvector: D63 D65 D67 D19 D17 1 0.32795 0.31828 0.30945 -0.24142 -0.20454 D18 D64 D9 D73 D66 1 -0.19501 0.17435 -0.16875 0.16518 0.16468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 209 208 207 206 205 RFO step: Lambda=-2.51547298D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.69724 0.32139 0.01493 -0.07542 0.04187 Iteration 1 RMS(Cart)= 0.00007449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27559 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73545 0.00000 0.00000 0.00001 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84680 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 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 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00001 0.00001 2.78677 R32 2.71266 0.00000 0.00000 -0.00001 -0.00001 2.71265 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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-0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.435444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992855 7.927365 6.676667 2 9 0 -2.008213 10.811925 2.835753 3 9 0 2.410697 9.471144 -0.001230 4 8 0 1.072974 8.393588 4.469824 5 7 0 1.117540 11.168707 5.085027 6 7 0 2.150427 10.905566 5.917320 7 7 0 2.701996 12.548029 4.464165 8 7 0 -0.511207 7.358190 6.486005 9 7 0 3.789636 4.282697 11.979284 10 6 0 3.071453 11.757241 5.506396 11 6 0 1.466627 12.143200 4.227384 12 6 0 -0.105003 10.395929 5.144838 13 6 0 -0.064648 9.168953 4.192763 14 6 0 -1.365124 8.319004 4.371676 15 6 0 -1.373246 7.103720 3.433160 16 6 0 -1.499134 7.858992 5.799914 17 6 0 -2.209178 7.235688 8.040195 18 6 0 -0.890807 7.007285 7.765136 19 6 0 2.997907 4.745043 11.268926 20 6 0 0.109859 6.429444 8.681372 21 6 0 -0.108288 6.399040 10.064160 22 6 0 0.832910 5.844355 10.916429 23 6 0 2.017667 5.316925 10.389913 24 6 0 2.251488 5.349655 9.010866 25 6 0 1.300859 5.903170 8.167495 26 6 0 0.061728 9.652628 2.750738 27 6 0 1.187221 9.326262 1.996257 28 6 0 1.312139 9.800828 0.700763 29 6 0 0.351419 10.601290 0.105447 30 6 0 -0.777093 10.933081 0.846785 31 6 0 -0.900366 10.457848 2.141092 32 1 0 4.041788 11.814298 5.979013 33 1 0 0.798824 12.522183 3.467222 34 1 0 0.906291 7.948027 5.319944 35 1 0 -2.219945 8.956332 4.135342 36 1 0 -2.757645 7.022060 8.945433 37 1 0 -1.011503 6.826245 10.485638 38 1 0 0.658347 5.826281 11.985994 39 1 0 3.170336 4.941268 8.605955 40 1 0 1.475776 5.924895 7.098359 41 1 0 1.960887 8.706588 2.429123 42 1 0 0.483731 10.955114 -0.909708 43 1 0 -1.560723 11.556217 0.432824 44 1 0 -0.945958 11.045309 4.899789 45 1 0 -0.211075 10.061092 6.177042 46 1 0 -0.493695 6.482357 3.614276 47 1 0 -2.269526 6.501869 3.599625 48 1 0 -1.364659 7.426080 2.389569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903349 0.000000 3 F 8.727882 5.419680 0.000000 4 O 4.649567 4.244084 4.789672 0.000000 5 N 5.471285 3.867409 5.515795 2.842841 0.000000 6 N 5.991630 5.176785 6.095453 3.092925 1.352335 7 N 7.660093 5.277485 5.430638 4.462413 2.190548 8 N 2.553211 5.243439 7.422015 2.765260 4.374425 9 N 9.348985 12.643181 13.128372 8.981740 10.103861 10 C 7.267277 5.816267 5.999732 4.047538 2.083675 11 C 6.607513 3.972838 5.090416 3.778006 1.344266 12 C 4.096340 3.021114 5.802240 2.419223 1.447540 13 C 4.035556 2.884142 4.879367 1.404328 2.488517 14 C 2.848836 2.997879 5.891227 2.441212 3.846206 15 C 3.717776 3.809312 5.631869 2.953375 5.045473 16 C 1.733370 4.214882 7.179073 2.944600 4.279283 17 C 1.718073 6.317917 9.539655 4.986060 5.938746 18 C 2.539669 6.326349 8.791300 4.078890 5.341711 19 C 8.191779 11.531986 12.235083 7.952674 9.112620 20 C 3.986157 7.606815 9.483320 4.745796 6.034048 21 C 4.704425 8.679466 10.821053 6.055592 7.003152 22 C 6.078733 9.901821 11.611989 6.936493 7.901581 23 C 6.760763 10.171925 11.197672 6.738379 7.949553 24 C 6.292552 9.279734 9.911100 5.592449 7.110515 25 C 4.975531 7.967013 8.982774 4.463953 6.104186 26 C 5.264971 2.373994 3.622695 2.358613 2.976934 27 C 6.429322 3.622533 2.346878 2.646029 3.597216 28 C 7.599622 4.074952 1.344736 4.030304 4.596818 29 C 7.843148 3.614803 2.351433 4.943924 5.070022 30 C 6.923255 2.342292 3.608101 4.795643 4.648425 31 C 5.599401 1.354714 4.065251 3.684866 3.639234 32 H 8.067290 6.891105 6.626774 4.774177 3.125256 33 H 6.766811 3.347117 4.892559 4.257425 2.133254 34 H 4.128494 4.781992 5.735679 0.974172 3.236139 35 H 2.848595 2.275299 6.230498 3.357361 4.115253 36 H 2.454017 7.228618 10.618500 6.048620 6.863998 37 H 4.432435 8.683307 11.343780 6.556800 7.249579 38 H 6.777520 10.756119 12.651059 7.953350 8.739320 39 H 7.115044 9.725081 9.756047 5.781437 7.442573 40 H 4.914913 7.361457 7.990878 3.628483 5.628446 41 H 6.571787 4.511269 2.587178 2.247404 3.718480 42 H 8.877331 4.500974 2.596286 5.987320 6.031931 43 H 7.362415 2.555051 4.506452 5.765063 5.382030 44 H 4.131423 2.333045 6.145333 3.360443 2.075467 45 H 3.541288 3.867514 6.737416 2.709971 2.045611 46 H 4.208573 4.652421 5.517266 2.615190 5.169242 47 H 3.467482 4.385017 6.609632 3.938039 5.954664 48 H 4.613189 3.475225 4.914419 3.347474 5.237754 6 7 8 9 10 6 N 0.000000 7 N 2.261321 0.000000 8 N 4.471194 6.430159 0.000000 9 N 9.126709 11.223889 7.624436 0.000000 10 C 1.320037 1.359445 5.757320 9.913771 0.000000 11 C 2.203452 1.321396 5.648851 11.281659 2.088134 12 C 2.437913 3.601956 3.345383 9.962403 3.474733 13 C 3.300981 4.375629 2.955882 9.967995 4.273172 14 C 4.630164 5.868106 2.474414 10.036883 5.726455 15 C 5.748161 6.878304 3.182409 10.375440 6.760837 16 C 4.755491 6.435899 1.302890 8.885133 6.014380 17 C 6.081180 8.070228 2.305128 7.760306 7.399300 18 C 5.278269 7.382715 1.379640 6.862140 6.585096 19 C 8.204265 10.357554 6.482187 1.159830 9.076512 20 C 5.642656 7.870266 2.463317 5.387532 6.872912 21 C 6.527392 8.778821 3.726326 4.831192 7.719733 22 C 7.234832 9.490228 4.871037 3.508655 8.321162 23 C 7.159233 9.373988 5.079612 2.595304 8.150881 24 C 6.359905 8.525963 4.247543 3.509387 7.349204 25 C 5.550587 7.735113 2.868462 4.832151 6.669826 26 C 3.994966 4.276703 4.420964 11.309267 4.591458 27 C 4.335516 4.331847 5.188045 11.483507 4.667019 28 C 5.397744 4.862305 6.539121 12.798156 5.478764 29 C 6.091542 5.321037 7.209254 13.882866 6.156709 30 C 5.855037 5.272339 6.682167 13.748279 6.099388 31 C 4.875212 4.768914 5.351411 12.526717 5.365543 32 H 2.099249 2.151317 6.390908 9.632853 1.080819 33 H 3.231604 2.148634 6.123403 12.218400 3.147732 34 H 3.263706 5.011680 1.927928 8.129891 4.385522 35 H 5.106379 6.101960 3.316543 10.930935 6.141968 36 H 6.952716 8.968042 3.347873 7.718501 8.259982 37 H 6.892619 9.098738 4.065751 5.634851 8.110370 38 H 8.053213 10.292536 5.827905 3.491084 9.109585 39 H 6.621316 8.673902 4.887684 3.492363 7.488292 40 H 5.163051 7.232462 2.525354 5.645723 6.252743 41 H 4.127826 4.409910 4.938393 10.682729 4.473193 42 H 7.027706 6.027984 8.283981 14.885439 6.964633 43 H 6.653997 5.950309 7.440828 14.657803 6.873035 44 H 3.262284 3.969321 4.037318 10.875570 4.124854 45 H 2.521365 4.195805 2.737009 9.113811 3.755220 46 H 5.644482 6.908483 3.002369 9.651880 6.641898 47 H 6.655843 7.875247 3.486569 10.576240 7.731803 48 H 6.075169 6.861195 4.184946 11.331824 6.939211 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345466 1.553559 0.000000 14 C 4.760684 2.549373 1.563861 0.000000 15 C 5.838838 3.921342 2.560198 1.535511 0.000000 16 C 5.442705 2.967959 2.521247 1.506464 2.487530 17 C 7.220300 4.774701 4.810328 3.917145 4.684118 18 C 6.667144 4.355038 4.256430 3.668944 4.359823 19 C 10.327674 8.891851 8.889450 8.909618 9.277368 20 C 7.370606 5.318481 5.261462 4.931480 5.495269 21 C 8.339285 6.338364 6.492121 6.137611 6.787257 22 C 9.209797 7.409978 7.554221 7.334101 7.902686 23 C 9.212949 7.603474 7.588071 7.528275 7.942754 24 C 8.345655 6.779683 6.570057 6.589310 6.879408 25 C 7.381729 5.594442 5.322447 5.229910 5.568311 26 C 3.218256 2.512371 1.526220 2.538090 3.003628 27 C 3.604322 3.567575 2.533093 3.629278 3.682442 28 C 4.236465 4.702365 3.806425 4.779032 4.685262 29 C 4.539994 5.064184 4.350960 5.133816 5.126513 30 C 4.234043 4.383321 3.849064 4.427645 4.659264 31 C 3.577106 3.107881 2.563011 3.125086 3.625359 32 H 3.131746 4.461333 5.201092 6.635911 7.615346 33 H 1.080480 2.855216 3.537816 4.813255 5.837704 34 H 4.371172 2.654355 1.924557 2.489209 3.077189 35 H 4.873952 2.750364 2.166520 1.092135 2.154560 36 H 8.144356 5.732716 5.869349 4.953830 5.684046 37 H 8.577697 6.487568 6.781231 6.303484 7.067199 38 H 10.037570 8.262312 8.510618 8.263530 8.883140 39 H 8.598973 7.242962 6.914818 7.064603 7.216519 40 H 6.849081 5.128865 4.619449 4.608392 4.789597 41 H 3.910031 3.807477 2.725253 3.871187 3.833239 42 H 5.363521 6.108750 5.433811 6.185496 6.094432 43 H 4.889589 5.066406 4.698341 5.102192 5.372327 44 H 2.734605 1.090390 2.190275 2.808441 4.227256 45 H 3.309233 1.090327 2.180531 2.761530 4.198283 46 H 6.021952 4.220160 2.781462 2.169405 1.092019 47 H 6.795406 4.715565 3.510932 2.171632 1.092362 48 H 5.800428 4.242433 2.824738 2.173951 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431363 0.000000 18 C 2.226559 1.365990 0.000000 19 C 7.734995 6.613755 5.702313 0.000000 20 C 3.596563 2.537533 1.474694 4.227702 0.000000 21 C 4.716960 3.034824 2.503559 3.719626 1.400220 22 C 5.972932 4.411670 3.775481 2.453559 2.420870 23 C 6.316493 5.202792 4.266848 1.435474 2.792228 24 C 5.538425 4.939318 3.764784 2.453880 2.420968 25 C 4.155796 3.756617 2.486837 3.720229 1.399827 26 C 3.866639 6.243153 5.748856 10.259876 6.750085 27 C 4.882335 7.241216 6.555595 10.499931 7.364987 28 C 6.138023 8.535038 7.909628 11.835913 8.746532 29 C 6.585720 8.991338 8.551657 12.881102 9.539871 30 C 5.874084 8.213813 7.955400 12.695018 9.080209 31 C 4.527644 6.847972 6.598208 11.452075 7.747507 32 H 6.810165 8.017899 7.115343 8.890851 7.194405 33 H 5.698019 7.609677 7.193123 11.233275 8.048820 34 H 2.454459 4.196824 3.177030 7.072790 3.773539 35 H 2.120029 4.267154 4.329064 9.790248 5.699082 36 H 3.489784 1.079773 2.208712 6.611340 2.939984 37 H 4.822900 2.753591 2.729190 4.584792 2.161083 38 H 6.859608 5.077249 4.648686 2.675221 3.403699 39 H 6.179881 5.875680 4.633388 2.675752 3.403950 40 H 3.778463 4.022948 2.686423 4.593752 2.150867 41 H 4.904325 7.144027 6.284332 9.742246 6.906686 42 H 7.650932 10.059158 9.629519 13.899827 10.611800 43 H 6.517586 8.772660 8.654731 13.586549 9.854603 44 H 3.356910 5.096183 4.951655 9.788428 6.059812 45 H 2.578870 3.930224 3.508535 8.030270 4.423069 46 H 2.771831 4.806157 4.202724 8.590880 5.103190 47 H 2.697509 4.501199 4.416763 9.468393 5.611673 48 H 3.440341 5.716557 5.412637 10.250020 6.538675 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407648 1.399660 0.000000 24 C 2.789118 2.426574 1.399111 0.000000 25 C 2.414316 2.789099 2.407621 1.386128 0.000000 26 C 8.006302 9.043018 8.998945 7.905684 6.703367 27 C 8.679749 9.582207 9.339052 8.133315 7.057949 28 C 10.062951 10.965545 10.699663 9.473813 8.422823 29 C 10.818789 11.821066 11.682086 10.511728 9.379253 30 C 10.293923 11.396709 11.420297 10.344041 9.121989 31 C 8.937355 10.064547 10.148254 9.122589 7.868164 32 H 7.952143 8.385416 8.109807 7.361312 6.873396 33 H 9.046288 10.004261 10.066031 9.180817 8.133630 34 H 5.092771 5.979253 5.819144 4.709990 3.527842 35 H 6.793359 8.061480 8.385839 7.534758 6.162476 36 H 2.942584 4.261913 5.272344 5.281348 4.281187 37 H 1.084410 2.133436 3.385717 3.873291 3.401893 38 H 2.146911 1.083867 2.157468 3.408321 3.872940 39 H 3.873091 3.408433 2.156913 1.083981 2.147661 40 H 3.395592 3.872650 3.390811 2.142502 1.083567 41 H 8.240149 9.027684 8.652584 7.394105 6.420568 42 H 11.896810 12.887952 12.720990 11.530999 10.420434 43 H 11.021283 12.176240 12.283210 11.253319 9.998536 44 H 6.997159 8.149494 8.469882 7.717842 6.493664 45 H 5.341431 6.429041 6.724782 6.024319 4.851408 46 H 6.461926 7.449052 7.319455 6.159727 4.928254 47 H 6.817018 7.974526 8.117396 7.144837 5.828510 48 H 7.844273 8.946424 8.938353 7.824937 6.542833 26 27 28 29 30 26 C 0.000000 27 C 1.393733 0.000000 28 C 2.405803 1.385324 0.000000 29 C 2.825146 2.428873 1.384963 0.000000 30 C 2.442994 2.785980 2.380800 1.390398 0.000000 31 C 1.394874 2.378967 2.720551 2.394033 1.384296 32 H 5.561964 5.495563 6.274151 7.041945 7.094922 33 H 3.048115 3.539562 3.914404 3.897632 3.446078 34 H 3.196837 3.609065 4.993437 5.876961 5.635023 35 H 2.758258 4.039965 4.998512 5.055478 4.099264 36 H 7.296780 8.316392 9.605169 10.031078 9.209060 37 H 8.304754 9.118886 10.487671 11.129101 10.479912 38 H 10.014331 10.598322 11.982525 12.807900 12.337823 39 H 8.132891 8.176125 9.463629 10.594375 10.568289 40 H 5.898927 6.138731 7.481903 8.487265 8.321030 41 H 2.145981 1.081632 2.146035 3.402904 3.867506 42 H 3.908123 3.404804 2.147616 1.083161 2.162274 43 H 3.410092 3.868878 3.377353 2.162256 1.083392 44 H 2.751983 3.992002 4.927429 4.986588 4.058073 45 H 3.461332 4.469247 5.690127 6.121477 5.430689 46 H 3.332389 3.678487 4.770938 5.476469 5.248644 47 H 4.010317 4.743110 5.666998 5.990317 5.425968 48 H 2.668809 3.205851 3.956860 4.271311 3.876142 31 32 33 34 35 31 C 0.000000 32 H 6.402693 0.000000 33 H 2.984518 4.162572 0.000000 34 H 4.434897 5.021331 4.936298 0.000000 35 H 2.823627 7.125755 4.719602 3.491892 0.000000 36 H 7.845584 8.831618 8.538772 5.236985 5.212246 37 H 9.101228 8.409881 9.218415 5.623231 6.806164 38 H 10.991046 9.131695 10.836250 6.999964 8.928298 39 H 9.423254 7.409372 9.460493 4.996435 8.072314 40 H 7.125182 6.520923 7.560929 2.753205 5.623827 41 H 3.366994 5.156523 4.121506 3.169295 4.522490 42 H 3.386795 7.800798 4.659668 6.930346 6.062798 43 H 2.135572 7.887645 3.963347 6.556610 4.571938 44 H 2.820922 5.160783 2.697717 3.633251 2.563444 45 H 4.113566 4.604323 3.797366 2.539325 3.069950 46 H 4.259129 7.388652 6.178328 2.649047 3.061372 47 H 4.433023 8.585807 6.758439 3.890589 2.512736 48 H 3.077162 7.833915 5.640236 3.743893 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726933 2.457517 0.000000 39 H 6.291733 4.957230 4.303255 0.000000 40 H 4.747347 4.297982 4.956499 2.472226 0.000000 41 H 8.219762 8.790804 10.066109 7.334415 5.456640 42 H 11.095010 12.212175 13.879285 11.572901 9.508754 43 H 9.718833 11.123550 13.085571 11.529984 9.239128 44 H 5.986315 7.000465 8.945744 8.242503 6.075948 45 H 4.835776 5.446919 7.241094 6.598952 4.560967 46 H 5.817043 6.899421 8.476042 6.380983 4.040844 47 H 5.393192 7.007497 8.908425 7.555853 5.157647 48 H 6.714387 8.125937 9.936965 8.086032 5.700379 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950489 2.518632 0.000000 44 H 4.474769 5.983511 4.537923 0.000000 45 H 4.538612 7.176633 6.087116 1.772035 0.000000 46 H 3.518063 6.436408 6.083111 4.762102 4.410781 47 H 4.911951 6.909842 6.006453 4.907658 4.852667 48 H 3.563779 5.172607 4.574421 4.424402 4.755943 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319465 0.0729765 0.0655441 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4866641620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4442085753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000030 0.000019 -0.000013 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3671 3278. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3671 3278. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000997 0.000001164 0.000003294 2 9 0.000000834 0.000002466 0.000001230 3 9 -0.000002501 0.000000407 0.000000191 4 8 0.000000589 0.000000356 -0.000001251 5 7 0.000000046 -0.000003021 0.000001250 6 7 -0.000000162 0.000000406 -0.000000623 7 7 0.000002993 -0.000002662 0.000001719 8 7 0.000000872 -0.000000377 0.000002467 9 7 -0.000000698 -0.000003461 -0.000002191 10 6 0.000001785 -0.000002670 -0.000004135 11 6 0.000002614 0.000000836 0.000000888 12 6 0.000003355 0.000001474 0.000001014 13 6 -0.000000077 0.000000228 0.000000908 14 6 -0.000000968 0.000002580 -0.000001348 15 6 -0.000002167 0.000000251 0.000000114 16 6 0.000000050 0.000001247 -0.000001929 17 6 0.000001334 0.000001424 0.000001179 18 6 -0.000001031 0.000000455 0.000001006 19 6 0.000003168 -0.000003226 0.000000630 20 6 -0.000000751 -0.000000414 -0.000001304 21 6 0.000001773 0.000000464 -0.000000167 22 6 -0.000001243 -0.000001217 -0.000000889 23 6 -0.000002578 -0.000001140 -0.000002812 24 6 0.000000046 -0.000001288 -0.000001414 25 6 -0.000002543 -0.000000397 -0.000000013 26 6 -0.000001096 0.000000935 0.000000079 27 6 -0.000000310 0.000000353 -0.000000654 28 6 0.000000238 -0.000001602 -0.000001473 29 6 -0.000003264 0.000001365 0.000001898 30 6 0.000001160 0.000001355 -0.000001185 31 6 -0.000001234 0.000000252 0.000001870 32 1 0.000001752 -0.000002202 -0.000000405 33 1 0.000000801 0.000000306 -0.000000361 34 1 -0.000000924 -0.000000192 0.000000305 35 1 -0.000000263 0.000002452 0.000001198 36 1 0.000000177 0.000000919 0.000000200 37 1 0.000000770 -0.000000009 0.000000318 38 1 0.000001227 -0.000001272 -0.000000611 39 1 -0.000000873 -0.000002602 -0.000001355 40 1 -0.000000661 -0.000000539 -0.000001628 41 1 -0.000000340 -0.000000982 0.000000027 42 1 -0.000000464 0.000001003 0.000000399 43 1 0.000000210 0.000001840 0.000001359 44 1 0.000001175 0.000001205 0.000001227 45 1 0.000001650 0.000000059 -0.000000050 46 1 -0.000001419 0.000000544 -0.000000134 47 1 -0.000002115 0.000001614 0.000000703 48 1 -0.000001930 0.000001314 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004135 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003474 RMS 0.000000685 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 DE= 4.26D-10 DEPred=-1.44D-11 R=-2.97D+01 Trust test=-2.97D+01 RLast= 2.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00099 0.00157 0.00266 0.00319 Eigenvalues --- 0.00451 0.00516 0.00737 0.00890 0.01127 Eigenvalues --- 0.01193 0.01413 0.01496 0.01673 0.01736 Eigenvalues --- 0.01770 0.01864 0.01971 0.01997 0.02036 Eigenvalues --- 0.02104 0.02142 0.02176 0.02216 0.02229 Eigenvalues --- 0.02256 0.02311 0.02397 0.02617 0.02721 Eigenvalues --- 0.02854 0.03061 0.03338 0.03750 0.04456 Eigenvalues --- 0.04648 0.04730 0.04869 0.04971 0.05194 Eigenvalues --- 0.05387 0.05549 0.05744 0.06392 0.06642 Eigenvalues --- 0.06941 0.07474 0.08060 0.08227 0.09738 Eigenvalues --- 0.10298 0.11135 0.11592 0.13055 0.13481 Eigenvalues --- 0.13748 0.14229 0.14590 0.14940 0.15041 Eigenvalues --- 0.15070 0.15412 0.15639 0.15732 0.15952 Eigenvalues --- 0.16191 0.17267 0.17780 0.18356 0.19207 Eigenvalues --- 0.19593 0.20176 0.20223 0.20821 0.21376 Eigenvalues --- 0.21662 0.22040 0.22531 0.23307 0.23415 Eigenvalues --- 0.23763 0.24155 0.24405 0.25089 0.26309 Eigenvalues --- 0.27113 0.27555 0.27915 0.29017 0.30042 Eigenvalues --- 0.30528 0.31133 0.32168 0.32383 0.32978 Eigenvalues --- 0.33417 0.33876 0.34503 0.34734 0.34931 Eigenvalues --- 0.35124 0.35308 0.35416 0.35562 0.35634 Eigenvalues --- 0.35729 0.35851 0.35954 0.36157 0.36529 Eigenvalues --- 0.36554 0.37349 0.37989 0.38441 0.38868 Eigenvalues --- 0.40236 0.40583 0.41901 0.42467 0.43788 Eigenvalues --- 0.44090 0.44415 0.45570 0.45872 0.46151 Eigenvalues --- 0.47331 0.47858 0.48687 0.49035 0.49323 Eigenvalues --- 0.49801 0.51085 0.52539 0.53140 0.58547 Eigenvalues --- 0.60485 0.64813 1.26735 Eigenvalue 1 is 4.03D-11 Eigenvector: D63 D65 D76 A85 D70 1 0.27365 0.23984 -0.21579 -0.20880 0.19833 D67 D94 D89 D50 D19 1 0.19673 0.18168 -0.17886 -0.17768 -0.17641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 210 209 208 207 206 RFO step: Lambda=-2.47981311D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01707 0.43634 0.32643 0.18968 0.03047 Iteration 1 RMS(Cart)= 0.00006920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24669 0.00000 -0.00001 0.00000 -0.00001 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 -0.00001 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 -0.00001 0.00000 -0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90169 0.00000 0.00001 0.00000 0.00001 2.90170 R24 2.84680 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 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 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 -0.00001 0.00000 -0.00001 2.78676 R32 2.71265 0.00000 0.00001 0.00000 0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86094 0.00000 -0.00001 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0.00000 0.00000 0.00000 -3.11594 D88 0.01598 0.00000 -0.00001 0.00000 -0.00001 0.01597 D89 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00615 0.00000 0.00001 0.00000 0.00001 0.00616 D92 -3.13145 0.00000 0.00001 0.00000 0.00001 -3.13144 D93 3.14150 0.00000 -0.00001 0.00000 -0.00001 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00408 0.00000 -0.00001 0.00000 -0.00001 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13847 0.00000 -0.00001 0.00000 -0.00001 3.13846 D100 0.00332 0.00000 -0.00001 0.00000 -0.00001 0.00331 D101 -3.10954 0.00000 -0.00001 0.00000 -0.00001 -3.10955 D102 0.02706 0.00000 -0.00001 0.00000 -0.00001 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13832 0.00000 -0.00001 0.00000 -0.00001 3.13831 D105 -0.02232 0.00000 0.00002 0.00000 0.00002 -0.02230 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13926 0.00000 -0.00001 0.00000 -0.00001 3.13925 D110 -0.00038 0.00000 0.00001 0.00000 0.00001 -0.00037 D111 0.00269 0.00000 -0.00001 0.00000 -0.00001 0.00268 D112 -3.13694 0.00000 0.00001 0.00000 0.00001 -3.13693 D113 -3.14048 0.00000 0.00001 0.00000 0.00001 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14016 0.00000 -0.00001 0.00000 -0.00002 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14117 D119 -3.14033 0.00000 0.00001 0.00000 0.00001 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13181 0.00000 -0.00001 0.00000 -0.00001 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00001 0.00000 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000433 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.602414D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.927259 6.676618 2 9 0 -2.008222 10.811960 2.835791 3 9 0 2.410643 9.471196 -0.001270 4 8 0 1.072974 8.393583 4.469784 5 7 0 1.117555 11.168662 5.085051 6 7 0 2.150447 10.905446 5.917310 7 7 0 2.702074 12.547908 4.464181 8 7 0 -0.511187 7.358215 6.486003 9 7 0 3.789603 4.282747 11.979352 10 6 0 3.071514 11.757071 5.506378 11 6 0 1.466675 12.143159 4.227422 12 6 0 -0.104997 10.395909 5.144847 13 6 0 -0.064653 9.168950 4.192746 14 6 0 -1.365124 8.318994 4.371653 15 6 0 -1.373247 7.103714 3.433127 16 6 0 -1.499126 7.858967 5.799889 17 6 0 -2.209184 7.235617 8.040156 18 6 0 -0.890797 7.007285 7.765124 19 6 0 2.997893 4.745106 11.268981 20 6 0 0.109871 6.429483 8.681377 21 6 0 -0.108309 6.399057 10.064159 22 6 0 0.832877 5.844378 10.916444 23 6 0 2.017663 5.316989 10.389950 24 6 0 2.251526 5.349759 9.010912 25 6 0 1.300903 5.903261 8.167524 26 6 0 0.061708 9.652646 2.750728 27 6 0 1.187193 9.326284 1.996230 28 6 0 1.312093 9.800862 0.700739 29 6 0 0.351366 10.601336 0.105448 30 6 0 -0.777133 10.933124 0.846802 31 6 0 -0.900393 10.457875 2.141106 32 1 0 4.041858 11.814069 5.978981 33 1 0 0.798872 12.522197 3.467285 34 1 0 0.906311 7.948046 5.319920 35 1 0 -2.219947 8.956325 4.135332 36 1 0 -2.757666 7.021939 8.945373 37 1 0 -1.011549 6.826228 10.485620 38 1 0 0.658287 5.826279 11.986004 39 1 0 3.170398 4.941404 8.606021 40 1 0 1.475851 5.925014 7.098393 41 1 0 1.960865 8.706607 2.429085 42 1 0 0.483674 10.955179 -0.909701 43 1 0 -1.560762 11.556274 0.432862 44 1 0 -0.945945 11.045305 4.899817 45 1 0 -0.211070 10.061047 6.177042 46 1 0 -0.493675 6.482371 3.614213 47 1 0 -2.269508 6.501840 3.599614 48 1 0 -1.364697 7.426079 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903363 0.000000 3 F 8.727877 5.419680 0.000000 4 O 4.649584 4.244084 4.789669 0.000000 5 N 5.471320 3.867414 5.515807 2.842817 0.000000 6 N 5.991646 5.176777 6.095438 3.092853 1.352332 7 N 7.660132 5.277505 5.430593 4.462334 2.190548 8 N 2.553209 5.243426 7.422027 2.765265 4.374354 9 N 9.348976 12.643184 13.128474 8.981796 10.103814 10 C 7.267299 5.816269 5.999680 4.047437 2.083674 11 C 6.607562 3.972862 5.090413 3.777971 1.344267 12 C 4.096382 3.021109 5.802246 2.419222 1.447535 13 C 4.035573 2.884141 4.879366 1.404329 2.488509 14 C 2.848836 2.997886 5.891217 2.441212 3.846198 15 C 3.717745 3.809342 5.631863 2.953373 5.045469 16 C 1.733372 4.214881 7.179068 2.944604 4.279264 17 C 1.718069 6.317913 9.539662 4.986081 5.938745 18 C 2.539664 6.326334 8.791316 4.078907 5.341660 19 C 8.191771 11.531982 12.235169 7.952722 9.112560 20 C 3.986148 7.606793 9.483350 4.745816 6.033971 21 C 4.704414 8.679441 10.821091 6.055625 7.003099 22 C 6.078720 9.901801 11.612047 6.936535 7.901531 23 C 6.760751 10.171911 11.197738 6.738415 7.949480 24 C 6.292543 9.279720 9.911155 5.592468 7.110409 25 C 4.975523 7.966995 8.982810 4.463960 6.104073 26 C 5.264978 2.373995 3.622695 2.358612 2.976942 27 C 6.429323 3.622536 2.346878 2.646025 3.597224 28 C 7.599617 4.074954 1.344734 4.030299 4.596837 29 C 7.843140 3.614801 2.351431 4.943917 5.070044 30 C 6.923254 2.342293 3.608099 4.795640 4.648449 31 C 5.599404 1.354713 4.065252 3.684863 3.639250 32 H 8.067300 6.891105 6.626712 4.774063 3.125253 33 H 6.766872 3.347159 4.892575 4.257416 2.133256 34 H 4.128517 4.781988 5.735684 0.974172 3.236071 35 H 2.848598 2.275305 6.230485 3.357360 4.115255 36 H 2.454012 7.228618 10.618508 6.048645 6.864018 37 H 4.432425 8.683277 11.343814 6.556838 7.249549 38 H 6.777509 10.756100 12.651123 7.953400 8.739287 39 H 7.115038 9.725075 9.756111 5.781452 7.442455 40 H 4.914907 7.361439 7.990898 3.628461 5.628301 41 H 6.571786 4.511271 2.587184 2.247396 3.718473 42 H 8.877323 4.500973 2.596279 5.987312 6.031951 43 H 7.362416 2.555052 4.506449 5.765061 5.382053 44 H 4.131479 2.333042 6.145337 3.360446 2.075467 45 H 3.541330 3.867503 6.737421 2.709970 2.045605 46 H 4.208560 4.652433 5.517233 2.615170 5.169212 47 H 3.467423 4.385069 6.609634 3.938029 5.954658 48 H 4.613152 3.475263 4.914433 3.347495 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471079 6.430064 0.000000 9 N 9.126628 11.223788 7.624446 0.000000 10 C 1.320036 1.359443 5.757199 9.913656 0.000000 11 C 2.203451 1.321396 5.648788 11.281599 2.088133 12 C 2.437900 3.601952 3.345336 9.962385 3.474722 13 C 3.300940 4.375593 2.955872 9.968024 4.273119 14 C 4.630122 5.868081 2.474426 10.036911 5.726406 15 C 5.748108 6.878268 3.182447 10.375492 6.760769 16 C 4.755440 6.435866 1.302892 8.885143 6.014326 17 C 6.081160 8.070223 2.305128 7.760294 7.399281 18 C 5.278185 7.382645 1.379640 6.862141 6.585006 19 C 8.204166 10.357439 6.482196 1.159830 9.076380 20 C 5.642540 7.870158 2.463315 5.387535 6.872783 21 C 6.527318 8.778746 3.726325 4.831195 7.719647 22 C 7.234759 9.490148 4.871039 3.508660 8.321072 23 C 7.159120 9.373866 5.079615 2.595309 8.150738 24 C 6.359736 8.525791 4.247546 3.509392 7.348999 25 C 5.550409 7.734944 2.868462 4.832156 6.669622 26 C 3.994944 4.276681 4.420961 11.309311 4.591421 27 C 4.335491 4.331802 5.188049 11.483577 4.666961 28 C 5.397736 4.862284 6.539125 12.798233 5.478730 29 C 6.091544 5.321046 7.209252 13.882926 6.156701 30 C 5.855044 5.272366 6.682162 13.748318 6.099395 31 C 4.875208 4.768929 5.351402 12.526745 5.365539 32 H 2.099246 2.151316 6.390768 9.632699 1.080819 33 H 3.231604 2.148637 6.123367 12.218359 3.147733 34 H 3.263581 5.011565 1.927940 8.129933 4.385378 35 H 5.106355 6.101959 3.316545 10.930950 6.141946 36 H 6.952724 8.968065 3.347873 7.718480 8.259995 37 H 6.892582 9.098700 4.065748 5.634855 8.110331 38 H 8.053169 10.292482 5.827907 3.491085 9.109529 39 H 6.621123 8.673700 4.887691 3.492363 7.488049 40 H 5.162823 7.232249 2.525353 5.645728 6.252483 41 H 4.127778 4.409830 4.938400 10.682810 4.473098 42 H 7.027708 6.027992 8.283981 14.885503 6.964626 43 H 6.654008 5.950348 7.440822 14.657832 6.873054 44 H 3.262284 3.969338 4.037281 10.875543 4.124865 45 H 2.521355 4.195805 2.736938 9.113777 3.755216 46 H 5.644397 6.908400 3.002430 9.651961 6.641785 47 H 6.655784 7.875218 3.486591 10.576257 7.731735 48 H 6.075147 6.861188 4.184987 11.331897 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345458 1.553561 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838841 3.921350 2.560203 1.535514 0.000000 16 C 5.442695 2.967954 2.521245 1.506466 2.487532 17 C 7.220308 4.774711 4.810338 3.917149 4.684112 18 C 6.667098 4.355009 4.256429 3.668952 4.359845 19 C 10.327602 8.891824 8.889471 8.909643 9.277419 20 C 7.370531 5.318435 5.261459 4.931489 5.495303 21 C 8.339231 6.338334 6.492126 6.137620 6.787282 22 C 9.209742 7.409951 7.554234 7.334114 7.902717 23 C 9.212868 7.603435 7.588082 7.528293 7.942798 24 C 8.345540 6.779623 6.570055 6.589328 6.879464 25 C 7.381613 5.594374 5.322436 5.229924 5.568364 26 C 3.218263 2.512376 1.526219 2.538084 3.003634 27 C 3.604319 3.567582 2.533092 3.629269 3.682438 28 C 4.236478 4.702373 3.806423 4.779020 4.685254 29 C 4.540023 5.064188 4.350954 5.133802 5.126509 30 C 4.234082 4.383327 3.849062 4.427638 4.659271 31 C 3.577137 3.107885 2.563009 3.125080 3.625369 32 H 3.131745 4.461319 5.201031 6.635850 7.615259 33 H 1.080481 2.855222 3.537829 4.813281 5.837742 34 H 4.371102 2.654323 1.924552 2.489224 3.077218 35 H 4.873968 2.750369 2.166517 1.092136 2.154568 36 H 8.144385 5.732742 5.869364 4.953831 5.684026 37 H 8.577667 6.487551 6.781240 6.303488 7.067211 38 H 10.037532 8.262297 8.510638 8.263544 8.883168 39 H 8.598842 7.242898 6.914817 7.064627 7.216587 40 H 6.848933 5.128774 4.619422 4.608405 4.789662 41 H 3.910004 3.807478 2.725250 3.871178 3.833232 42 H 5.363546 6.108753 5.433806 6.185485 6.094432 43 H 4.889632 5.066409 4.698339 5.102189 5.372341 44 H 2.734617 1.090390 2.190282 2.808459 4.227281 45 H 3.309234 1.090326 2.180529 2.761525 4.198279 46 H 6.021919 4.220152 2.781450 2.169406 1.092019 47 H 6.795417 4.715573 3.510936 2.171637 1.092362 48 H 5.800459 4.242459 2.824761 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613745 5.702314 0.000000 20 C 3.596564 2.537526 1.474691 4.227705 0.000000 21 C 4.716960 3.034815 2.503556 3.719629 1.400220 22 C 5.972934 4.411657 3.775477 2.453564 2.420870 23 C 6.316496 5.202778 4.266844 1.435478 2.792227 24 C 5.538428 4.939309 3.764781 2.453884 2.420967 25 C 4.155796 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243158 5.748857 10.259911 6.750088 27 C 4.882331 7.241223 6.555604 10.499988 7.365003 28 C 6.138016 8.535040 7.909635 11.835976 8.746549 29 C 6.585709 8.991333 8.551655 12.881149 9.539876 30 C 5.874077 8.213810 7.955395 12.695047 9.080205 31 C 4.527637 6.847968 6.598199 11.452094 7.747497 32 H 6.810096 8.017867 7.115234 8.890681 7.194250 33 H 5.698031 7.609696 7.193098 11.233224 8.048767 34 H 2.454472 4.196850 3.177051 7.072826 3.773558 35 H 2.120030 4.267153 4.329062 9.790259 5.699080 36 H 3.489786 1.079772 2.208711 6.611323 2.939978 37 H 4.822899 2.753584 2.729187 4.584795 2.161083 38 H 6.859611 5.077238 4.648684 2.675222 3.403700 39 H 6.179887 5.875673 4.633388 2.675751 3.403951 40 H 3.778462 4.022945 2.686422 4.593757 2.150866 41 H 4.904320 7.144036 6.284345 9.742314 6.906709 42 H 7.650923 10.059153 9.629518 13.899878 10.611806 43 H 6.517581 8.772654 8.654723 13.586568 9.854593 44 H 3.356917 5.096197 4.951629 9.788393 6.059766 45 H 2.578855 3.930230 3.508489 8.030226 4.423003 46 H 2.771845 4.806175 4.202773 8.590961 5.103255 47 H 2.697498 4.501164 4.416763 9.468412 5.611684 48 H 3.440343 5.716548 5.412661 10.250089 6.538715 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006311 9.043037 8.998966 7.905697 6.703370 27 C 8.679774 9.582246 9.339094 8.133347 7.057966 28 C 10.062974 10.965584 10.699708 9.473850 8.422843 29 C 10.818797 11.821088 11.682117 10.511753 9.379264 30 C 10.293919 11.396717 11.420312 10.344053 9.121991 31 C 8.937347 10.064548 10.148260 9.122591 7.868158 32 H 7.952038 8.385303 8.109628 7.361059 6.873151 33 H 9.046246 10.004219 10.065971 9.180734 8.133548 34 H 5.092801 5.979288 5.819172 4.710002 3.527845 35 H 6.793352 8.061478 8.385842 7.534764 6.162479 36 H 2.942577 4.261898 5.272326 5.281334 4.281176 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408434 2.156911 1.083982 2.147664 40 H 3.395592 3.872652 3.390812 2.142503 1.083568 41 H 8.240184 9.027734 8.652637 7.394144 6.420591 42 H 11.896819 12.887976 12.721023 11.531028 10.420449 43 H 11.021271 12.176238 12.283217 11.253325 9.998534 44 H 6.997120 8.149457 8.469837 7.717783 6.493601 45 H 5.341387 6.429001 6.724726 6.024237 4.851316 46 H 6.461985 7.449117 7.319531 6.159813 4.928338 47 H 6.817015 7.974525 8.117412 7.144872 5.828545 48 H 7.844304 8.946465 8.938413 7.825010 6.542898 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561921 5.495498 6.274110 7.041935 7.094928 33 H 3.048145 3.539584 3.914439 3.897681 3.446140 34 H 3.196837 3.609066 4.993438 5.876958 5.635021 35 H 2.758249 4.039955 4.998498 5.055460 4.099253 36 H 7.296788 8.316400 9.605172 10.031073 9.209057 37 H 8.304761 9.118908 10.487690 11.129103 10.479902 38 H 10.014355 10.598366 11.982569 12.807926 12.337833 39 H 8.132909 8.176162 9.463674 10.594410 10.568311 40 H 5.898918 6.138732 7.481911 8.487269 8.321027 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377355 2.162253 1.083392 44 H 2.751990 3.992008 4.927436 4.986592 4.058080 45 H 3.461333 4.469251 5.690133 6.121478 5.430691 46 H 3.332371 3.678455 4.770902 5.476440 5.248630 47 H 4.010331 4.743112 5.667000 5.990329 5.425996 48 H 2.668837 3.205872 3.956872 4.271322 3.876162 31 32 33 34 35 31 C 0.000000 32 H 6.402686 0.000000 33 H 2.984573 4.162574 0.000000 34 H 4.434893 5.021170 4.936260 0.000000 35 H 2.823617 7.125724 4.719639 3.491900 0.000000 36 H 7.845582 8.831621 8.538809 5.237014 5.212244 37 H 9.101215 8.409832 9.218390 5.623265 6.806151 38 H 10.991050 9.131621 10.836220 7.000006 8.928296 39 H 9.423265 7.409069 9.460400 4.996443 8.072328 40 H 7.125170 6.520617 7.560825 2.753180 5.623833 41 H 3.366997 5.156415 4.121506 3.169295 4.522481 42 H 3.386794 7.800789 4.659710 6.930343 6.062783 43 H 2.135572 7.887665 3.963408 6.556608 4.571931 44 H 2.820928 5.160792 2.697730 3.633230 2.563465 45 H 4.113565 4.604314 3.797371 2.539286 3.069947 46 H 4.259119 7.388517 6.178330 2.649075 3.061377 47 H 4.433050 8.585716 6.758489 3.890604 2.512758 48 H 3.077187 7.833862 5.640301 3.743938 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726920 2.457519 0.000000 39 H 6.291719 4.957230 4.303253 0.000000 40 H 4.747341 4.297982 4.956500 2.472230 0.000000 41 H 8.219772 8.790838 10.066166 7.334458 5.456642 42 H 11.095005 12.212177 13.879312 11.572941 9.508762 43 H 9.718828 11.123530 13.085569 11.530001 9.239124 44 H 5.986346 7.000437 8.945717 8.242442 6.075872 45 H 4.835803 5.446895 7.241069 6.598865 4.560851 46 H 5.817048 6.899468 8.476104 6.381078 4.040939 47 H 5.393138 7.007479 8.908417 7.555902 5.157703 48 H 6.714363 8.125951 9.937001 8.086122 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474771 5.983513 4.537927 0.000000 45 H 4.538611 7.176633 6.087116 1.772036 0.000000 46 H 3.518028 6.436383 6.083105 4.762110 4.410768 47 H 4.911944 6.909860 6.006492 4.907691 4.852655 48 H 3.563801 5.172620 4.574444 4.424439 4.755954 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729769 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 3126.4898067360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473511026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000027 -0.000018 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2908 1512. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000093 0.000001823 0.000001310 2 9 0.000000416 0.000001857 0.000001258 3 9 -0.000001408 -0.000000456 -0.000000731 4 8 -0.000000511 -0.000000326 -0.000000098 5 7 0.000001447 -0.000000579 0.000000162 6 7 0.000001515 -0.000001250 -0.000000420 7 7 0.000002245 -0.000001234 -0.000000308 8 7 -0.000000195 0.000000245 -0.000000058 9 7 -0.000000071 -0.000003101 -0.000001979 10 6 0.000001981 -0.000001553 -0.000000523 11 6 0.000001716 -0.000000682 0.000000136 12 6 0.000001137 0.000000266 0.000000519 13 6 -0.000000009 0.000000680 0.000000181 14 6 -0.000000672 0.000001092 0.000000470 15 6 -0.000001556 0.000001389 0.000000417 16 6 -0.000000129 0.000001112 0.000000687 17 6 0.000000223 0.000001130 0.000000908 18 6 -0.000000180 0.000000566 0.000000102 19 6 -0.000000108 -0.000002561 -0.000001506 20 6 -0.000000148 -0.000000326 -0.000000211 21 6 0.000000448 -0.000000410 -0.000000200 22 6 0.000000662 -0.000001273 -0.000000594 23 6 -0.000000263 -0.000001588 -0.000001261 24 6 -0.000000596 -0.000001811 -0.000001048 25 6 -0.000000590 -0.000001026 -0.000000730 26 6 -0.000000396 0.000000544 0.000000207 27 6 -0.000000911 -0.000000011 -0.000000129 28 6 -0.000001130 0.000000167 -0.000000156 29 6 -0.000000741 0.000000864 0.000000335 30 6 -0.000000332 0.000001304 0.000000839 31 6 -0.000000045 0.000001298 0.000000693 32 1 0.000002236 -0.000002394 -0.000000957 33 1 0.000001669 0.000000020 0.000000414 34 1 -0.000000305 -0.000000366 -0.000000314 35 1 -0.000000254 0.000001734 0.000001058 36 1 0.000000358 0.000001395 0.000001021 37 1 0.000000836 0.000000100 0.000000233 38 1 0.000000864 -0.000001174 -0.000000584 39 1 -0.000001056 -0.000002187 -0.000001616 40 1 -0.000000981 -0.000000903 -0.000000922 41 1 -0.000001024 -0.000000561 -0.000000606 42 1 -0.000000969 0.000000844 0.000000292 43 1 -0.000000031 0.000001901 0.000001163 44 1 0.000001331 0.000000889 0.000000850 45 1 0.000001288 0.000000283 0.000000371 46 1 -0.000001988 0.000000810 0.000000034 47 1 -0.000002001 0.000001886 0.000000741 48 1 -0.000001862 0.000001571 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000236 RMS 0.000000054 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= -3.80D-10 DEPred=-4.60D-10 R= 8.25D-01 Trust test= 8.25D-01 RLast= 2.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00049 0.00083 0.00264 0.00344 Eigenvalues --- 0.00587 0.00701 0.00854 0.00927 0.00999 Eigenvalues --- 0.01375 0.01485 0.01617 0.01756 0.01790 Eigenvalues --- 0.01839 0.01917 0.01994 0.02039 0.02063 Eigenvalues --- 0.02139 0.02162 0.02197 0.02215 0.02289 Eigenvalues --- 0.02324 0.02363 0.02432 0.02539 0.02692 Eigenvalues --- 0.02729 0.03101 0.03471 0.03675 0.03986 Eigenvalues --- 0.04438 0.04597 0.04889 0.04957 0.05261 Eigenvalues --- 0.05428 0.05651 0.05721 0.06166 0.06371 Eigenvalues --- 0.07030 0.07542 0.07627 0.08365 0.09213 Eigenvalues --- 0.10470 0.11274 0.12049 0.12942 0.13674 Eigenvalues --- 0.13934 0.14289 0.14602 0.14857 0.15086 Eigenvalues --- 0.15486 0.15644 0.15647 0.15833 0.15999 Eigenvalues --- 0.16423 0.16859 0.17885 0.18164 0.18488 Eigenvalues --- 0.19274 0.19550 0.20258 0.21138 0.21356 Eigenvalues --- 0.21800 0.22118 0.22429 0.22815 0.23259 Eigenvalues --- 0.23758 0.23991 0.25000 0.25377 0.25617 Eigenvalues --- 0.26755 0.27677 0.28699 0.28900 0.29994 Eigenvalues --- 0.30184 0.31501 0.32396 0.32691 0.33023 Eigenvalues --- 0.33186 0.33849 0.34327 0.34647 0.34773 Eigenvalues --- 0.35075 0.35143 0.35214 0.35509 0.35531 Eigenvalues --- 0.35607 0.35739 0.35874 0.36092 0.36262 Eigenvalues --- 0.36679 0.37702 0.38194 0.38431 0.39676 Eigenvalues --- 0.40216 0.40913 0.41688 0.42204 0.43183 Eigenvalues --- 0.43873 0.44499 0.45261 0.45891 0.46353 Eigenvalues --- 0.46855 0.47837 0.48736 0.49082 0.49771 Eigenvalues --- 0.50322 0.51412 0.52430 0.55070 0.59537 Eigenvalues --- 0.62075 0.65493 1.27041 Eigenvalue 1 is 3.33D-11 Eigenvector: D18 D54 D57 D106 D55 1 0.19225 0.18020 0.17337 0.17061 0.16895 D56 D17 D60 D58 D59 1 0.16755 0.16730 0.16674 0.16212 0.16072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 211 210 209 208 207 RFO step: Lambda=-1.39643166D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.02797 0.02849 -0.15591 -0.02933 0.12878 Iteration 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06041 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63592 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 -0.00001 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00001 0.00001 1.95775 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 -0.00001 -0.00001 1.86003 A18 1.93122 0.00000 0.00000 0.00001 0.00001 1.93122 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 -0.00001 -0.00001 1.91366 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92943 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00001 0.00001 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00001 0.00001 1.94404 A28 1.92666 0.00000 0.00000 -0.00001 -0.00001 1.92665 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91487 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98474 0.00000 0.00000 -0.00001 -0.00001 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00001 0.00001 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08877 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10239 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14200 0.00000 0.00000 0.00001 0.00000 3.14200 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12769 0.00000 0.00000 0.00001 0.00001 3.12769 D3 0.00809 0.00000 0.00000 -0.00001 -0.00001 0.00808 D4 -3.11299 0.00000 0.00000 -0.00001 -0.00001 -3.11300 D5 1.26202 0.00000 0.00000 0.00001 0.00001 1.26203 D6 -0.85160 0.00000 0.00000 0.00001 0.00001 -0.85158 D7 -2.95250 0.00000 0.00000 0.00002 0.00002 -2.95249 D8 0.00515 0.00000 0.00000 0.00001 0.00001 0.00516 D9 3.08652 0.00000 0.00000 0.00001 0.00001 3.08653 D10 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D11 -3.14044 0.00000 0.00000 -0.00001 -0.00001 -3.14045 D12 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08116 D13 0.06779 0.00000 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0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00001 0.00001 0.01598 D89 3.13809 0.00000 0.00000 0.00001 0.00001 3.13810 D90 0.00049 0.00000 0.00000 0.00001 0.00001 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 -0.00001 -0.00001 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00001 0.00001 0.00332 D101 -3.10955 0.00000 0.00000 0.00002 0.00002 -3.10954 D102 0.02705 0.00000 0.00000 0.00002 0.00002 0.02707 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02231 D106 3.10857 0.00000 0.00000 -0.00002 -0.00002 3.10854 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 -0.00001 -0.00001 0.00267 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14045 D114 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 -0.00001 -0.00001 0.00066 D118 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14116 D119 -3.14032 0.00000 0.00000 -0.00001 -0.00001 -3.14033 D120 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D121 3.13180 0.00000 0.00000 -0.00001 -0.00001 3.13179 D122 0.00075 0.00000 0.00000 0.00001 0.00001 0.00075 D123 -0.00872 0.00000 0.00000 -0.00001 -0.00001 -0.00873 D124 -3.13977 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 0.000147 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.742563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992858 7.927287 6.676636 2 9 0 -2.008200 10.811973 2.835787 3 9 0 2.410682 9.471192 -0.001240 4 8 0 1.072969 8.393584 4.469804 5 7 0 1.117533 11.168675 5.085037 6 7 0 2.150437 10.905481 5.917287 7 7 0 2.702021 12.547938 4.464135 8 7 0 -0.511192 7.358202 6.486003 9 7 0 3.789602 4.282711 11.979339 10 6 0 3.071485 11.757121 5.506341 11 6 0 1.466626 12.143167 4.227392 12 6 0 -0.105008 10.395907 5.144852 13 6 0 -0.064657 9.168949 4.192751 14 6 0 -1.365129 8.318988 4.371653 15 6 0 -1.373256 7.103708 3.433126 16 6 0 -1.499127 7.858963 5.799891 17 6 0 -2.209177 7.235639 8.040173 18 6 0 -0.890797 7.007276 7.765127 19 6 0 2.997895 4.745080 11.268971 20 6 0 0.109871 6.429471 8.681379 21 6 0 -0.108295 6.399058 10.064164 22 6 0 0.832897 5.844383 10.916445 23 6 0 2.017667 5.316971 10.389944 24 6 0 2.251515 5.349722 9.010903 25 6 0 1.300890 5.903230 8.167520 26 6 0 0.061713 9.652634 2.750733 27 6 0 1.187203 9.326269 1.996245 28 6 0 1.312122 9.800853 0.700757 29 6 0 0.351407 10.601339 0.105462 30 6 0 -0.777094 10.933134 0.846807 31 6 0 -0.900374 10.457874 2.141105 32 1 0 4.041830 11.814147 5.978941 33 1 0 0.798809 12.522181 3.467256 34 1 0 0.906290 7.948043 5.319935 35 1 0 -2.219952 8.956319 4.135339 36 1 0 -2.757656 7.021990 8.945400 37 1 0 -1.011524 6.826246 10.485633 38 1 0 0.658316 5.826298 11.986005 39 1 0 3.170376 4.941352 8.606003 40 1 0 1.475826 5.924968 7.098388 41 1 0 1.960864 8.706580 2.429104 42 1 0 0.483729 10.955186 -0.909684 43 1 0 -1.560709 11.556300 0.432863 44 1 0 -0.945969 11.045294 4.899840 45 1 0 -0.211054 10.061050 6.177049 46 1 0 -0.493671 6.482378 3.614189 47 1 0 -2.269504 6.501819 3.599631 48 1 0 -1.364736 7.426075 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903376 0.000000 3 F 8.727882 5.419680 0.000000 4 O 4.649569 4.244081 4.789670 0.000000 5 N 5.471298 3.867373 5.515786 2.842821 0.000000 6 N 5.991639 5.176741 6.095397 3.092858 1.352332 7 N 7.660107 5.277431 5.430545 4.462343 2.190545 8 N 2.553206 5.243439 7.422021 2.765257 4.374376 9 N 9.348976 12.643193 13.128443 8.981787 10.103853 10 C 7.267288 5.816215 5.999631 4.047451 2.083673 11 C 6.607529 3.972789 5.090385 3.777976 1.344267 12 C 4.096355 3.021098 5.802246 2.419219 1.447535 13 C 4.035563 2.884136 4.879366 1.404330 2.488504 14 C 2.848839 2.997899 5.891223 2.441212 3.846199 15 C 3.717762 3.809357 5.631876 2.953387 5.045473 16 C 1.733374 4.214894 7.179067 2.944593 4.279266 17 C 1.718070 6.317927 9.539660 4.986066 5.938738 18 C 2.539663 6.326350 8.791308 4.078895 5.341677 19 C 8.191770 11.531989 12.235138 7.952710 9.112594 20 C 3.986148 7.606807 9.483337 4.745805 6.033997 21 C 4.704416 8.679453 10.821073 6.055608 7.003115 22 C 6.078723 9.901809 11.612019 6.936516 7.901546 23 C 6.760752 10.171919 11.197710 6.738402 7.949511 24 C 6.292543 9.279732 9.911134 5.592464 7.110454 25 C 4.975522 7.967008 8.982796 4.463958 6.104116 26 C 5.264973 2.373992 3.622697 2.358612 2.976930 27 C 6.429318 3.622533 2.346880 2.646024 3.597215 28 C 7.599621 4.074954 1.344734 4.030300 4.596816 29 C 7.843150 3.614801 2.351431 4.943916 5.070008 30 C 6.923268 2.342294 3.608098 4.795639 4.648407 31 C 5.599411 1.354713 4.065252 3.684862 3.639220 32 H 8.067298 6.891054 6.626661 4.774084 3.125253 33 H 6.766824 3.347068 4.892559 4.257415 2.133255 34 H 4.128489 4.781981 5.735685 0.974173 3.236089 35 H 2.848594 2.275330 6.230501 3.357360 4.115246 36 H 2.454011 7.228626 10.618506 6.048629 6.864000 37 H 4.432429 8.683291 11.343797 6.556818 7.249553 38 H 6.777509 10.756104 12.651090 7.953376 8.739293 39 H 7.115035 9.725083 9.756086 5.781450 7.442508 40 H 4.914905 7.361455 7.990893 3.628472 5.628358 41 H 6.571772 4.511268 2.587187 2.247394 3.718481 42 H 8.877336 4.500975 2.596277 5.987311 6.031912 43 H 7.362438 2.555056 4.506447 5.765060 5.382003 44 H 4.131431 2.333043 6.145363 3.360447 2.075467 45 H 3.541322 3.867513 6.737410 2.709953 2.045598 46 H 4.208596 4.652430 5.517210 2.615176 5.169212 47 H 3.467443 4.385108 6.609659 3.938033 5.954662 48 H 4.613156 3.475269 4.914479 3.347534 5.237789 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471119 6.430090 0.000000 9 N 9.126688 11.223863 7.624448 0.000000 10 C 1.320036 1.359444 5.757240 9.913738 0.000000 11 C 2.203453 1.321397 5.648803 11.281651 2.088136 12 C 2.437899 3.601948 3.345344 9.962397 3.474721 13 C 3.300941 4.375584 2.955876 9.968028 4.273118 14 C 4.630133 5.868073 2.474429 10.036915 5.726414 15 C 5.748125 6.878263 3.182449 10.375494 6.760783 16 C 4.755457 6.435866 1.302892 8.885146 6.014341 17 C 6.081169 8.070219 2.305128 7.760294 7.399290 18 C 5.278221 7.382671 1.379640 6.862141 6.585045 19 C 8.204222 10.357506 6.482197 1.159831 9.076455 20 C 5.642587 7.870199 2.463318 5.387535 6.872837 21 C 6.527352 8.778777 3.726328 4.831193 7.719689 22 C 7.234792 9.490184 4.871041 3.508656 8.321117 23 C 7.159172 9.373923 5.079616 2.595308 8.150806 24 C 6.359807 8.525865 4.247548 3.509392 7.349087 25 C 5.550477 7.735010 2.868464 4.832156 6.669702 26 C 3.994928 4.276653 4.420960 11.309306 4.591401 27 C 4.335470 4.331780 5.188041 11.483559 4.666941 28 C 5.397699 4.862234 6.539121 12.798211 5.478684 29 C 6.091495 5.320965 7.209253 13.882910 6.156634 30 C 5.854995 5.272277 6.682169 13.748313 6.099325 31 C 4.875176 4.768867 5.351408 12.526745 5.365493 32 H 2.099247 2.151319 6.390819 9.632804 1.080820 33 H 3.231604 2.148639 6.123367 12.218399 3.147736 34 H 3.263613 5.011595 1.927922 8.129932 4.385418 35 H 5.106356 6.101939 3.316544 10.930951 6.141941 36 H 6.952722 8.968049 3.347875 7.718486 8.259992 37 H 6.892601 9.098715 4.065753 5.634851 8.110354 38 H 8.053191 10.292508 5.827907 3.491082 9.109561 39 H 6.621202 8.673787 4.887690 3.492369 7.488150 40 H 5.162907 7.232328 2.525354 5.645729 6.252579 41 H 4.127774 4.409841 4.938382 10.682785 4.473105 42 H 7.027654 6.027903 8.283982 14.885484 6.964550 43 H 6.653951 5.950241 7.440835 14.657831 6.872970 44 H 3.262281 3.969334 4.037275 10.875544 4.124861 45 H 2.521346 4.195795 2.736955 9.113781 3.755206 46 H 5.644414 6.908392 3.002447 9.651979 6.641799 47 H 6.655798 7.875214 3.486574 10.576233 7.731747 48 H 6.075173 6.861192 4.184994 11.331912 6.939199 11 12 13 14 15 11 C 0.000000 12 C 2.522832 0.000000 13 C 3.345445 1.553561 0.000000 14 C 4.760671 2.549379 1.563862 0.000000 15 C 5.838829 3.921356 2.560211 1.535514 0.000000 16 C 5.442687 2.967950 2.521242 1.506467 2.487535 17 C 7.220294 4.774694 4.810333 3.917155 4.684128 18 C 6.667112 4.355011 4.256431 3.668957 4.359851 19 C 10.327647 8.891832 8.889473 8.909646 9.277422 20 C 7.370557 5.318441 5.261462 4.931495 5.495309 21 C 8.339249 6.338331 6.492125 6.137626 6.787292 22 C 9.209762 7.409948 7.554231 7.334118 7.902726 23 C 9.212906 7.603442 7.588083 7.528296 7.942802 24 C 8.345593 6.779641 6.570064 6.589332 6.879464 25 C 7.381659 5.594392 5.322446 5.229929 5.568366 26 C 3.218238 2.512380 1.526216 2.538083 3.003634 27 C 3.604304 3.567586 2.533090 3.629266 3.682438 28 C 4.236444 4.702375 3.806422 4.779024 4.685263 29 C 4.539962 5.064185 4.350952 5.133810 5.126522 30 C 4.234007 4.383321 3.849060 4.427650 4.659287 31 C 3.577079 3.107884 2.563006 3.125087 3.625377 32 H 3.131749 4.461319 5.201037 6.635865 7.615284 33 H 1.080481 2.855216 3.537808 4.813251 5.837712 34 H 4.371120 2.654320 1.924550 2.489213 3.077220 35 H 4.873943 2.750367 2.166518 1.092135 2.154568 36 H 8.144360 5.732714 5.869356 4.953837 5.684048 37 H 8.577672 6.487541 6.781237 6.303497 7.067227 38 H 10.037543 8.262286 8.510630 8.263547 8.883176 39 H 8.598903 7.242919 6.914825 7.064627 7.216581 40 H 6.848992 5.128804 4.619440 4.608409 4.789660 41 H 3.910018 3.807485 2.725248 3.871169 3.833225 42 H 5.363482 6.108749 5.433803 6.185494 6.094446 43 H 4.889542 5.066401 4.698337 5.102206 5.372363 44 H 2.734616 1.090389 2.190286 2.808455 4.227283 45 H 3.309227 1.090324 2.180531 2.761544 4.198297 46 H 6.021902 4.220154 2.781447 2.169407 1.092018 47 H 6.795407 4.715578 3.510943 2.171639 1.092363 48 H 5.800455 4.242473 2.824782 2.173954 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431372 0.000000 18 C 2.226564 1.365989 0.000000 19 C 7.735006 6.613745 5.702314 0.000000 20 C 3.596568 2.537525 1.474691 4.227705 0.000000 21 C 4.716966 3.034817 2.503560 3.719626 1.400220 22 C 5.972939 4.411660 3.775480 2.453560 2.420870 23 C 6.316498 5.202780 4.266844 1.435477 2.792228 24 C 5.538430 4.939309 3.764781 2.453884 2.420968 25 C 4.155798 3.756608 2.486832 3.720233 1.399824 26 C 3.866631 6.243154 5.748855 10.259904 6.750086 27 C 4.882323 7.241215 6.555594 10.499969 7.364992 28 C 6.138014 8.535040 7.909630 11.835955 8.746540 29 C 6.585713 8.991338 8.551656 12.881133 9.539873 30 C 5.874087 8.213820 7.955403 12.695041 9.080210 31 C 4.527643 6.847975 6.598207 11.452093 7.747503 32 H 6.810120 8.017886 7.115284 8.890777 7.194318 33 H 5.698008 7.609670 7.193096 11.233256 8.048779 34 H 2.454449 4.196826 3.177031 7.072822 3.773546 35 H 2.120026 4.267152 4.329063 9.790259 5.699081 36 H 3.489792 1.079773 2.208715 6.611329 2.939982 37 H 4.822908 2.753588 2.729194 4.584791 2.161085 38 H 6.859614 5.077239 4.648686 2.675219 3.403699 39 H 6.179885 5.875671 4.633384 2.675756 3.403950 40 H 3.778462 4.022942 2.686417 4.593756 2.150864 41 H 4.904304 7.144019 6.284326 9.742287 6.906689 42 H 7.650928 10.059161 9.629520 13.899859 10.611803 43 H 6.517597 8.772673 8.654738 13.586567 9.854605 44 H 3.356900 5.096160 4.951615 9.788390 6.059757 45 H 2.578869 3.930225 3.508500 8.030227 4.423011 46 H 2.771862 4.806214 4.202798 8.590979 5.103281 47 H 2.697492 4.501172 4.416750 9.468390 5.611669 48 H 3.440343 5.716558 5.412668 10.250103 6.538728 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789116 2.426573 1.399110 0.000000 25 C 2.414313 2.789098 2.407620 1.386129 0.000000 26 C 8.006306 9.043028 8.998959 7.905695 6.703370 27 C 8.679759 9.582225 9.339075 8.133334 7.057957 28 C 10.062962 10.965564 10.699689 9.473836 8.422835 29 C 10.818791 11.821075 11.682103 10.511745 9.379261 30 C 10.293921 11.396713 11.420308 10.344053 9.121995 31 C 8.937351 10.064547 10.148260 9.122595 7.868165 32 H 7.952092 8.385361 8.109715 7.361169 6.873250 33 H 9.046252 10.004228 10.065996 9.180771 8.133578 34 H 5.092784 5.979272 5.819165 4.710005 3.527848 35 H 6.793354 8.061479 8.385843 7.534765 6.162481 36 H 2.942582 4.261907 5.272334 5.281341 4.281182 37 H 1.084411 2.133435 3.385715 3.873290 3.401891 38 H 2.146910 1.083866 2.157467 3.408319 3.872938 39 H 3.873090 3.408433 2.156912 1.083981 2.147663 40 H 3.395590 3.872649 3.390810 2.142503 1.083568 41 H 8.240159 9.027704 8.652609 7.394123 6.420573 42 H 11.896812 12.887962 12.721007 11.531017 10.420444 43 H 11.021280 12.176241 12.283218 11.253330 9.998543 44 H 6.997103 8.149440 8.469832 7.717790 6.493607 45 H 5.341386 6.428996 6.724728 6.024250 4.851331 46 H 6.462015 7.449145 7.319552 6.159828 4.928356 47 H 6.817006 7.974515 8.117392 7.144845 5.828520 48 H 7.844317 8.946479 8.938427 7.825024 6.542913 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405805 1.385324 0.000000 29 C 2.825141 2.428871 1.384964 0.000000 30 C 2.442993 2.785980 2.380801 1.390394 0.000000 31 C 1.394871 2.378968 2.720554 2.394030 1.384297 32 H 5.561905 5.495480 6.274064 7.041866 7.094858 33 H 3.048117 3.539574 3.914414 3.897623 3.446055 34 H 3.196833 3.609063 4.993437 5.876955 5.635018 35 H 2.758256 4.039961 4.998513 5.055480 4.099277 36 H 7.296781 8.316391 9.605171 10.031077 9.209065 37 H 8.304757 9.118894 10.487680 11.129100 10.479907 38 H 10.014342 10.598341 11.982545 12.807909 12.337825 39 H 8.132906 8.176147 9.463656 10.594396 10.568306 40 H 5.898924 6.138731 7.481909 8.487271 8.321036 41 H 2.145983 1.081634 2.146039 3.402907 3.867509 42 H 3.908119 3.404801 2.147612 1.083161 2.162273 43 H 3.410090 3.868878 3.377354 2.162251 1.083391 44 H 2.752014 3.992034 4.927465 4.986616 4.058100 45 H 3.461336 4.469245 5.690127 6.121474 5.430692 46 H 3.332346 3.678423 4.770876 5.476419 5.248615 47 H 4.010341 4.743120 5.667022 5.990364 5.426037 48 H 2.668855 3.205902 3.956908 4.271352 3.876184 31 32 33 34 35 31 C 0.000000 32 H 6.402642 0.000000 33 H 2.984504 4.162578 0.000000 34 H 4.434889 5.021220 4.936265 0.000000 35 H 2.823636 7.125725 4.719600 3.491887 0.000000 36 H 7.845585 8.831628 8.538770 5.236990 5.212240 37 H 9.101221 8.409864 9.218384 5.623244 6.806155 38 H 10.991045 9.131666 10.836221 6.999985 8.928294 39 H 9.423265 7.409196 9.460445 4.996451 8.072325 40 H 7.125181 6.520733 7.560866 2.753197 5.623835 41 H 3.366995 5.156426 4.121522 3.169292 4.522480 42 H 3.386795 7.800708 4.659652 6.930341 6.062806 43 H 2.135574 7.887579 3.963306 6.556606 4.571961 44 H 2.820950 5.160788 2.697729 3.633222 2.563456 45 H 4.113572 4.604304 3.797364 2.539271 3.069964 46 H 4.259101 7.388543 6.178294 2.649082 3.061376 47 H 4.433078 8.585737 6.758463 3.890589 2.512769 48 H 3.077199 7.833897 5.640275 3.743961 2.474038 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726926 2.457515 0.000000 39 H 6.291726 4.957230 4.303253 0.000000 40 H 4.747344 4.297981 4.956497 2.472227 0.000000 41 H 8.219756 8.790814 10.066133 7.334436 5.456632 42 H 11.095012 12.212174 13.879293 11.572924 9.508762 43 H 9.718844 11.123543 13.085568 11.530001 9.239137 44 H 5.986295 7.000410 8.945691 8.242454 6.075890 45 H 4.835786 5.446889 7.241057 6.598878 4.560877 46 H 5.817096 6.899504 8.476133 6.381082 4.040949 47 H 5.393154 7.007481 8.908408 7.555867 5.157669 48 H 6.714376 8.125966 9.937013 8.086132 5.700472 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518630 0.000000 44 H 4.474796 5.983538 4.537942 0.000000 45 H 4.538602 7.176629 6.087119 1.772033 0.000000 46 H 3.517989 6.436361 6.083098 4.762108 4.410784 47 H 4.911937 6.909898 6.006545 4.907693 4.852672 48 H 3.563829 5.172650 4.574466 4.424447 4.755977 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774567 1.771209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319499 0.0729767 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4905701911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4481144624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000006 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3642 3582. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2899 1498. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000001716 0.000000819 2 9 0.000000159 0.000001345 0.000000868 3 9 -0.000001828 -0.000001021 -0.000000663 4 8 -0.000001291 -0.000000093 -0.000000395 5 7 0.000000374 -0.000001190 -0.000000773 6 7 0.000001329 0.000000082 0.000000438 7 7 0.000002545 -0.000000677 0.000000311 8 7 0.000001159 -0.000001474 -0.000000588 9 7 -0.000001351 -0.000002132 -0.000003041 10 6 0.000001962 -0.000001401 -0.000001949 11 6 0.000003873 -0.000000805 0.000001654 12 6 0.000001753 0.000000837 -0.000000642 13 6 -0.000000697 -0.000002255 0.000001239 14 6 -0.000000109 0.000001198 0.000001915 15 6 -0.000002024 0.000002111 0.000000758 16 6 -0.000001822 0.000001153 0.000002699 17 6 0.000000155 0.000001121 -0.000000408 18 6 -0.000001006 0.000003033 0.000001735 19 6 0.000002342 -0.000004076 0.000000029 20 6 -0.000000306 -0.000000688 -0.000000457 21 6 0.000000360 0.000000852 0.000000095 22 6 -0.000001466 -0.000001308 -0.000001595 23 6 -0.000000181 -0.000001589 -0.000000986 24 6 -0.000000236 -0.000001147 -0.000002149 25 6 -0.000000408 -0.000001675 -0.000000812 26 6 0.000000820 0.000001447 -0.000000277 27 6 0.000000153 -0.000000841 -0.000001408 28 6 -0.000001407 0.000000378 0.000001545 29 6 0.000000118 0.000000483 -0.000000309 30 6 -0.000001087 0.000000926 0.000000761 31 6 -0.000000914 0.000002994 0.000001233 32 1 0.000001790 -0.000002689 -0.000001665 33 1 0.000001678 0.000000445 0.000000224 34 1 0.000000480 -0.000000647 -0.000000448 35 1 -0.000000828 0.000002278 0.000000427 36 1 0.000000806 0.000000796 0.000000569 37 1 0.000001112 -0.000000317 -0.000000153 38 1 0.000001019 -0.000001322 0.000000169 39 1 -0.000000927 -0.000002378 -0.000001299 40 1 -0.000000706 -0.000000683 -0.000001376 41 1 -0.000001127 0.000000074 -0.000000711 42 1 -0.000001048 0.000001148 0.000000462 43 1 -0.000000339 0.000001725 0.000001278 44 1 0.000001291 0.000000922 0.000000262 45 1 0.000000531 -0.000001093 0.000001366 46 1 -0.000001174 0.000000325 0.000000380 47 1 -0.000001860 0.000002286 0.000000899 48 1 -0.000001641 0.000001826 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004076 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001987 RMS 0.000000567 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 DE= 5.05D-10 DEPred=-5.74D-12 R=-8.80D+01 Trust test=-8.80D+01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00144 0.00290 0.00364 0.00453 Eigenvalues --- 0.00634 0.00673 0.00847 0.00943 0.01099 Eigenvalues --- 0.01242 0.01448 0.01565 0.01729 0.01751 Eigenvalues --- 0.01797 0.01853 0.01944 0.01986 0.02075 Eigenvalues --- 0.02091 0.02165 0.02201 0.02214 0.02251 Eigenvalues --- 0.02295 0.02305 0.02450 0.02551 0.02809 Eigenvalues --- 0.02965 0.03114 0.03291 0.03492 0.03745 Eigenvalues --- 0.04299 0.04680 0.04808 0.04851 0.05190 Eigenvalues --- 0.05296 0.05390 0.05528 0.05843 0.06330 Eigenvalues --- 0.06637 0.07224 0.08041 0.08132 0.09375 Eigenvalues --- 0.10014 0.11827 0.12338 0.12487 0.13427 Eigenvalues --- 0.13778 0.14436 0.14759 0.15129 0.15216 Eigenvalues --- 0.15281 0.15539 0.15661 0.15785 0.15946 Eigenvalues --- 0.16286 0.17427 0.17981 0.18153 0.18876 Eigenvalues --- 0.19543 0.19761 0.20059 0.21387 0.21455 Eigenvalues --- 0.21803 0.22111 0.22205 0.22461 0.23215 Eigenvalues --- 0.23548 0.24334 0.24553 0.25315 0.26089 Eigenvalues --- 0.27052 0.27605 0.28073 0.28791 0.29699 Eigenvalues --- 0.30392 0.31108 0.31994 0.32171 0.33221 Eigenvalues --- 0.33507 0.34117 0.34366 0.34554 0.34823 Eigenvalues --- 0.34977 0.35225 0.35401 0.35480 0.35567 Eigenvalues --- 0.35666 0.35701 0.35889 0.36008 0.36284 Eigenvalues --- 0.36640 0.37453 0.37730 0.37962 0.40120 Eigenvalues --- 0.40640 0.41318 0.41529 0.42488 0.43214 Eigenvalues --- 0.43807 0.44175 0.45062 0.45986 0.46248 Eigenvalues --- 0.46347 0.46934 0.47951 0.48670 0.48872 Eigenvalues --- 0.49354 0.50952 0.51897 0.52703 0.57941 Eigenvalues --- 0.60299 0.62350 1.26434 Eigenvalue 1 is 1.89D-10 Eigenvector: D50 D77 D52 D64 D16 1 -0.21360 -0.18911 -0.18733 0.17707 0.16217 D48 D10 D76 D101 D24 1 -0.15388 -0.15290 -0.15098 0.15098 0.14903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 212 211 210 209 208 RFO step: Lambda=-1.72318731D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01460 0.59314 0.01879 0.23480 0.13867 Iteration 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06041 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 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0.00001 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 -0.00001 0.00000 -0.00001 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86003 0.00000 0.00001 0.00000 0.00001 1.86004 A18 1.93122 0.00000 -0.00001 0.00000 -0.00001 1.93122 A19 1.91788 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.892707D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.927263 6.676621 2 9 0 -2.008224 10.811954 2.835791 3 9 0 2.410649 9.471205 -0.001266 4 8 0 1.072974 8.393583 4.469786 5 7 0 1.117556 11.168664 5.085049 6 7 0 2.150448 10.905450 5.917307 7 7 0 2.702073 12.547911 4.464176 8 7 0 -0.511187 7.358215 6.486004 9 7 0 3.789603 4.282744 11.979348 10 6 0 3.071515 11.757076 5.506374 11 6 0 1.466674 12.143159 4.227418 12 6 0 -0.104996 10.395910 5.144846 13 6 0 -0.064653 9.168950 4.192747 14 6 0 -1.365124 8.318994 4.371654 15 6 0 -1.373244 7.103713 3.433130 16 6 0 -1.499126 7.858967 5.799891 17 6 0 -2.209185 7.235621 8.040159 18 6 0 -0.890798 7.007286 7.765125 19 6 0 2.997893 4.745103 11.268978 20 6 0 0.109869 6.429482 8.681377 21 6 0 -0.108309 6.399056 10.064160 22 6 0 0.832876 5.844375 10.916444 23 6 0 2.017661 5.316986 10.389949 24 6 0 2.251523 5.349755 9.010911 25 6 0 1.300899 5.903258 8.167523 26 6 0 0.061708 9.652644 2.750729 27 6 0 1.187195 9.326287 1.996232 28 6 0 1.312095 9.800866 0.700741 29 6 0 0.351366 10.601336 0.105449 30 6 0 -0.777135 10.933120 0.846801 31 6 0 -0.900394 10.457871 2.141106 32 1 0 4.041859 11.814075 5.978976 33 1 0 0.798870 12.522195 3.467280 34 1 0 0.906312 7.948046 5.319922 35 1 0 -2.219947 8.956323 4.135332 36 1 0 -2.757667 7.021945 8.945376 37 1 0 -1.011548 6.826228 10.485621 38 1 0 0.658288 5.826276 11.986003 39 1 0 3.170394 4.941399 8.606020 40 1 0 1.475846 5.925012 7.098392 41 1 0 1.960869 8.706613 2.429087 42 1 0 0.483673 10.955179 -0.909700 43 1 0 -1.560766 11.556267 0.432860 44 1 0 -0.945945 11.045306 4.899816 45 1 0 -0.211067 10.061049 6.177041 46 1 0 -0.493670 6.482373 3.614216 47 1 0 -2.269504 6.501837 3.599617 48 1 0 -1.364695 7.426079 2.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903360 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649585 4.244083 4.789671 0.000000 5 N 5.471321 3.867415 5.515800 2.842817 0.000000 6 N 5.991648 5.176778 6.095430 3.092853 1.352332 7 N 7.660133 5.277507 5.430581 4.462335 2.190548 8 N 2.553210 5.243424 7.422030 2.765265 4.374357 9 N 9.348975 12.643181 13.128471 8.981793 10.103816 10 C 7.267301 5.816271 5.999670 4.047438 2.083674 11 C 6.607562 3.972864 5.090402 3.777970 1.344267 12 C 4.096382 3.021110 5.802242 2.419222 1.447535 13 C 4.035573 2.884140 4.879367 1.404329 2.488509 14 C 2.848837 2.997883 5.891220 2.441212 3.846200 15 C 3.717747 3.809339 5.631868 2.953372 5.045468 16 C 1.733372 4.214878 7.179072 2.944604 4.279266 17 C 1.718069 6.317910 9.539665 4.986081 5.938746 18 C 2.539663 6.326332 8.791318 4.078907 5.341662 19 C 8.191770 11.531979 12.235167 7.952719 9.112562 20 C 3.986147 7.606791 9.483351 4.745816 6.033975 21 C 4.704414 8.679439 10.821092 6.055625 7.003103 22 C 6.078719 9.901800 11.612047 6.936534 7.901535 23 C 6.760750 10.171909 11.197737 6.738413 7.949483 24 C 6.292542 9.279718 9.911155 5.592467 7.110413 25 C 4.975521 7.966992 8.982811 4.463959 6.104077 26 C 5.264978 2.373995 3.622695 2.358612 2.976941 27 C 6.429325 3.622536 2.346878 2.646026 3.597220 28 C 7.599619 4.074954 1.344734 4.030300 4.596833 29 C 7.843140 3.614801 2.351431 4.943918 5.070042 30 C 6.923253 2.342294 3.608099 4.795640 4.648449 31 C 5.599402 1.354713 4.065252 3.684863 3.639251 32 H 8.067303 6.891107 6.626702 4.774065 3.125254 33 H 6.766870 3.347160 4.892564 4.257415 2.133256 34 H 4.128518 4.781987 5.735685 0.974172 3.236073 35 H 2.848599 2.275302 6.230487 3.357360 4.115257 36 H 2.454011 7.228615 10.618510 6.048645 6.864019 37 H 4.432424 8.683275 11.343814 6.556837 7.249552 38 H 6.777508 10.756099 12.651122 7.953399 8.739291 39 H 7.115037 9.725073 9.756112 5.781451 7.442459 40 H 4.914906 7.361435 7.990900 3.628460 5.628304 41 H 6.571790 4.511271 2.587184 2.247397 3.718468 42 H 8.877323 4.500974 2.596279 5.987313 6.031948 43 H 7.362414 2.555054 4.506449 5.765061 5.382054 44 H 4.131478 2.333043 6.145333 3.360446 2.075467 45 H 3.541332 3.867504 6.737417 2.709968 2.045604 46 H 4.208564 4.652429 5.517236 2.615168 5.169209 47 H 3.467426 4.385066 6.609640 3.938027 5.954658 48 H 4.613154 3.475258 4.914440 3.347495 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471084 6.430068 0.000000 9 N 9.126632 11.223793 7.624444 0.000000 10 C 1.320036 1.359442 5.757205 9.913661 0.000000 11 C 2.203450 1.321397 5.648790 11.281602 2.088133 12 C 2.437900 3.601952 3.345338 9.962385 3.474722 13 C 3.300941 4.375594 2.955873 9.968022 4.273120 14 C 4.630124 5.868083 2.474426 10.036909 5.726409 15 C 5.748108 6.878267 3.182445 10.375486 6.760770 16 C 4.755443 6.435869 1.302893 8.885141 6.014330 17 C 6.081163 8.070225 2.305129 7.760293 7.399284 18 C 5.278190 7.382649 1.379640 6.862140 6.585012 19 C 8.204171 10.357445 6.482194 1.159830 9.076387 20 C 5.642547 7.870164 2.463314 5.387535 6.872791 21 C 6.527324 8.778752 3.726324 4.831195 7.719655 22 C 7.234766 9.490155 4.871038 3.508659 8.321081 23 C 7.159126 9.373872 5.079613 2.595309 8.150747 24 C 6.359744 8.525798 4.247544 3.509391 7.349008 25 C 5.550417 7.734952 2.868460 4.832155 6.669631 26 C 3.994944 4.276681 4.420961 11.309308 4.591421 27 C 4.335486 4.331797 5.188051 11.483574 4.666957 28 C 5.397731 4.862276 6.539126 12.798230 5.478724 29 C 6.091541 5.321041 7.209252 13.882923 6.156698 30 C 5.855044 5.272366 6.682162 13.748316 6.099395 31 C 4.875209 4.768930 5.351401 12.526742 5.365540 32 H 2.099247 2.151316 6.390774 9.632707 1.080819 33 H 3.231603 2.148637 6.123368 12.218360 3.147733 34 H 3.263584 5.011568 1.927940 8.129930 4.385382 35 H 5.106358 6.101961 3.316545 10.930948 6.141949 36 H 6.952727 8.968067 3.347874 7.718481 8.259997 37 H 6.892588 9.098705 4.065748 5.634855 8.110337 38 H 8.053175 10.292489 5.827907 3.491084 9.109537 39 H 6.621130 8.673708 4.887689 3.492362 7.488059 40 H 5.162830 7.232256 2.525350 5.645728 6.252492 41 H 4.127771 4.409823 4.938402 10.682807 4.473091 42 H 7.027705 6.027987 8.283981 14.885501 6.964622 43 H 6.654009 5.950350 7.440821 14.657830 6.873055 44 H 3.262284 3.969338 4.037282 10.875543 4.124865 45 H 2.521355 4.195805 2.736941 9.113777 3.755216 46 H 5.644395 6.908398 3.002428 9.651955 6.641784 47 H 6.655785 7.875218 3.486588 10.576249 7.731736 48 H 6.075146 6.861187 4.184985 11.331891 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345457 1.553561 0.000000 14 C 4.760685 2.549378 1.563860 0.000000 15 C 5.838839 3.921350 2.560202 1.535513 0.000000 16 C 5.442696 2.967956 2.521246 1.506466 2.487531 17 C 7.220308 4.774712 4.810338 3.917150 4.684113 18 C 6.667101 4.355011 4.256429 3.668952 4.359844 19 C 10.327605 8.891824 8.889469 8.909641 9.277414 20 C 7.370534 5.318437 5.261459 4.931488 5.495299 21 C 8.339235 6.338336 6.492127 6.137619 6.787280 22 C 9.209747 7.409954 7.554234 7.334113 7.902714 23 C 9.212872 7.603436 7.588081 7.528290 7.942793 24 C 8.345545 6.779625 6.570055 6.589326 6.879459 25 C 7.381617 5.594376 5.322435 5.229922 5.568359 26 C 3.218261 2.512376 1.526219 2.538084 3.003633 27 C 3.604313 3.567580 2.533093 3.629271 3.682439 28 C 4.236470 4.702371 3.806423 4.779022 4.685256 29 C 4.540018 5.064187 4.350954 5.133802 5.126510 30 C 4.234082 4.383327 3.849062 4.427637 4.659270 31 C 3.577137 3.107885 2.563008 3.125078 3.625367 32 H 3.131745 4.461319 5.201032 6.635853 7.615260 33 H 1.080481 2.855221 3.537828 4.813280 5.837738 34 H 4.371103 2.654324 1.924553 2.489224 3.077216 35 H 4.873970 2.750372 2.166518 1.092136 2.154567 36 H 8.144385 5.732742 5.869365 4.953831 5.684028 37 H 8.577671 6.487553 6.781240 6.303488 7.067210 38 H 10.037537 8.262300 8.510638 8.263544 8.883165 39 H 8.598846 7.242899 6.914816 7.064625 7.216581 40 H 6.848936 5.128775 4.619421 4.608401 4.789656 41 H 3.909996 3.807475 2.725250 3.871181 3.833236 42 H 5.363541 6.108751 5.433806 6.185485 6.094432 43 H 4.889633 5.066410 4.698339 5.102187 5.372339 44 H 2.734617 1.090390 2.190282 2.808460 4.227282 45 H 3.309234 1.090326 2.180528 2.761527 4.198279 46 H 6.021916 4.220151 2.781448 2.169406 1.092019 47 H 6.795416 4.715573 3.510935 2.171636 1.092362 48 H 5.800456 4.242458 2.824759 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735002 6.613744 5.702314 0.000000 20 C 3.596562 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034815 2.503556 3.719629 1.400220 22 C 5.972933 4.411657 3.775477 2.453564 2.420870 23 C 6.316494 5.202778 4.266843 1.435478 2.792227 24 C 5.538426 4.939308 3.764781 2.453883 2.420967 25 C 4.155794 3.756608 2.486834 3.720233 1.399825 26 C 3.866635 6.243158 5.748857 10.259909 6.750088 27 C 4.882333 7.241225 6.555605 10.499986 7.365004 28 C 6.138018 8.535042 7.909636 11.835974 8.746549 29 C 6.585710 8.991333 8.551655 12.881147 9.539876 30 C 5.874077 8.213809 7.955394 12.695045 9.080204 31 C 4.527636 6.847967 6.598198 11.452092 7.747496 32 H 6.810100 8.017871 7.115241 8.890689 7.194259 33 H 5.698031 7.609696 7.193098 11.233225 8.048769 34 H 2.454473 4.196851 3.177051 7.072823 3.773558 35 H 2.120031 4.267154 4.329062 9.790258 5.699079 36 H 3.489786 1.079772 2.208711 6.611323 2.939978 37 H 4.822899 2.753583 2.729187 4.584795 2.161083 38 H 6.859611 5.077238 4.648684 2.675222 3.403700 39 H 6.179885 5.875672 4.633387 2.675750 3.403951 40 H 3.778459 4.022944 2.686421 4.593757 2.150866 41 H 4.904323 7.144039 6.284347 9.742313 6.906711 42 H 7.650924 10.059154 9.629518 13.899876 10.611806 43 H 6.517580 8.772652 8.654721 13.586567 9.854592 44 H 3.356918 5.096197 4.951630 9.788393 6.059768 45 H 2.578857 3.930232 3.508491 8.030226 4.423006 46 H 2.771846 4.806178 4.202772 8.590955 5.103252 47 H 2.697496 4.501165 4.416759 9.468405 5.611679 48 H 3.440342 5.716548 5.412659 10.250084 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006311 9.043037 8.998965 7.905696 6.703369 27 C 8.679774 9.582246 9.339093 8.133346 7.057967 28 C 10.062975 10.965584 10.699708 9.473850 8.422844 29 C 10.818797 11.821088 11.682116 10.511753 9.379263 30 C 10.293919 11.396717 11.420311 10.344052 9.121990 31 C 8.937346 10.064547 10.148258 9.122590 7.868157 32 H 7.952047 8.385313 8.109638 7.361070 6.873162 33 H 9.046249 10.004222 10.065973 9.180737 8.133550 34 H 5.092801 5.979287 5.819170 4.710001 3.527845 35 H 6.793352 8.061478 8.385841 7.534763 6.162478 36 H 2.942577 4.261898 5.272326 5.281334 4.281176 37 H 1.084411 2.133435 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147665 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240185 9.027734 8.652636 7.394145 6.420592 42 H 11.896819 12.887976 12.721022 11.531027 10.420448 43 H 11.021270 12.176238 12.283216 11.253324 9.998533 44 H 6.997122 8.149460 8.469839 7.717785 6.493603 45 H 5.341390 6.429004 6.724727 6.024239 4.851318 46 H 6.461983 7.449114 7.319526 6.159807 4.928332 47 H 6.817011 7.974520 8.117405 7.144864 5.828537 48 H 7.844302 8.946462 8.938408 7.825005 6.542894 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561921 5.495493 6.274104 7.041931 7.094928 33 H 3.048143 3.539577 3.914431 3.897675 3.446138 34 H 3.196837 3.609067 4.993439 5.876958 5.635022 35 H 2.758249 4.039956 4.998499 5.055460 4.099252 36 H 7.296788 8.316402 9.605174 10.031073 9.209056 37 H 8.304761 9.118909 10.487691 11.129103 10.479902 38 H 10.014355 10.598366 11.982569 12.807926 12.337833 39 H 8.132908 8.176161 9.463673 10.594409 10.568310 40 H 5.898916 6.138732 7.481911 8.487268 8.321025 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751990 3.992007 4.927434 4.986590 4.058080 45 H 3.461332 4.469249 5.690130 6.121477 5.430691 46 H 3.332368 3.678455 4.770903 5.476439 5.248627 47 H 4.010330 4.743114 5.667003 5.990331 5.425995 48 H 2.668834 3.205874 3.956875 4.271322 3.876158 31 32 33 34 35 31 C 0.000000 32 H 6.402687 0.000000 33 H 2.984572 4.162574 0.000000 34 H 4.434894 5.021174 4.936260 0.000000 35 H 2.823615 7.125727 4.719639 3.491901 0.000000 36 H 7.845581 8.831624 8.538808 5.237014 5.212244 37 H 9.101215 8.409839 9.218392 5.623265 6.806152 38 H 10.991049 9.131630 10.836223 7.000005 8.928296 39 H 9.423263 7.409081 9.460403 4.996442 8.072326 40 H 7.125168 6.520627 7.560826 2.753179 5.623830 41 H 3.366997 5.156408 4.121498 3.169296 4.522483 42 H 3.386795 7.800785 4.659704 6.930344 6.062783 43 H 2.135573 7.887666 3.963408 6.556608 4.571928 44 H 2.820928 5.160793 2.697729 3.633231 2.563468 45 H 4.113565 4.604314 3.797370 2.539286 3.069951 46 H 4.259115 7.388516 6.178325 2.649072 3.061376 47 H 4.433049 8.585716 6.758487 3.890601 2.512757 48 H 3.077183 7.833862 5.640296 3.743937 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291720 4.957230 4.303252 0.000000 40 H 4.747341 4.297981 4.956500 2.472231 0.000000 41 H 8.219775 8.790839 10.066166 7.334458 5.456644 42 H 11.095006 12.212177 13.879312 11.572940 9.508761 43 H 9.718826 11.123530 13.085569 11.530000 9.239122 44 H 5.986345 7.000438 8.945719 8.242443 6.075872 45 H 4.835804 5.446898 7.241072 6.598866 4.560852 46 H 5.817052 6.899467 8.476101 6.381071 4.040932 47 H 5.393139 7.007477 8.908413 7.555893 5.157694 48 H 6.714364 8.125950 9.936998 8.086117 5.700453 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474769 5.983512 4.537927 0.000000 45 H 4.538608 7.176632 6.087116 1.772036 0.000000 46 H 3.518030 6.436382 6.083102 4.762109 4.410767 47 H 4.911948 6.909862 6.006491 4.907692 4.852656 48 H 3.563806 5.172621 4.574440 4.424437 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729769 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 3126.4898667990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474111563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000007 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1830. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3672 3561. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1830. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3672 3561. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000303 0.000001904 0.000000976 2 9 0.000000440 0.000001867 0.000001085 3 9 -0.000001491 -0.000000475 -0.000000693 4 8 -0.000000377 -0.000000372 -0.000000298 5 7 0.000002016 -0.000000326 -0.000000312 6 7 0.000001777 -0.000001158 0.000000127 7 7 0.000001834 -0.000001382 -0.000000439 8 7 -0.000000882 0.000000275 -0.000000053 9 7 -0.000000257 -0.000003027 -0.000002121 10 6 0.000001768 -0.000002012 -0.000000495 11 6 0.000001510 -0.000000233 -0.000000142 12 6 0.000000699 0.000000155 0.000000562 13 6 -0.000000217 0.000000530 0.000000183 14 6 -0.000000474 0.000001460 0.000000857 15 6 -0.000001638 0.000001215 0.000000330 16 6 -0.000000054 0.000001344 0.000000517 17 6 0.000000173 0.000001130 0.000000823 18 6 0.000000140 0.000000472 0.000000323 19 6 0.000000221 -0.000002775 -0.000001203 20 6 -0.000000091 -0.000000348 -0.000000003 21 6 0.000000348 -0.000000457 -0.000000155 22 6 0.000000411 -0.000000944 -0.000000569 23 6 -0.000000139 -0.000001742 -0.000001186 24 6 -0.000000732 -0.000001673 -0.000001556 25 6 -0.000000324 -0.000001097 -0.000000683 26 6 -0.000000400 0.000000716 0.000000325 27 6 -0.000000912 -0.000000005 -0.000000182 28 6 -0.000001062 0.000000093 -0.000000175 29 6 -0.000000898 0.000000857 0.000000409 30 6 -0.000000297 0.000001331 0.000001017 31 6 0.000000030 0.000001279 0.000000517 32 1 0.000002244 -0.000002374 -0.000000909 33 1 0.000001804 0.000000004 0.000000541 34 1 -0.000000399 -0.000000332 -0.000000275 35 1 -0.000000221 0.000001788 0.000001154 36 1 0.000000428 0.000001365 0.000001039 37 1 0.000000884 0.000000069 0.000000254 38 1 0.000000811 -0.000001153 -0.000000463 39 1 -0.000000973 -0.000002233 -0.000001669 40 1 -0.000000963 -0.000000981 -0.000000846 41 1 -0.000000981 -0.000000633 -0.000000572 42 1 -0.000000940 0.000000874 0.000000307 43 1 -0.000000023 0.000001920 0.000001193 44 1 0.000001490 0.000000792 0.000000926 45 1 0.000001222 0.000000255 0.000000450 46 1 -0.000001997 0.000000767 -0.000000032 47 1 -0.000001950 0.000001864 0.000000650 48 1 -0.000001862 0.000001404 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003027 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000376 RMS 0.000000106 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= -4.82D-10 DEPred=-2.89D-10 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00004 0.00064 0.00167 0.00361 Eigenvalues --- 0.00516 0.00688 0.00724 0.00867 0.01019 Eigenvalues --- 0.01206 0.01405 0.01546 0.01727 0.01747 Eigenvalues --- 0.01804 0.01888 0.01927 0.02054 0.02068 Eigenvalues --- 0.02100 0.02161 0.02180 0.02209 0.02242 Eigenvalues --- 0.02306 0.02413 0.02462 0.02592 0.02925 Eigenvalues --- 0.02978 0.03351 0.03523 0.03801 0.03989 Eigenvalues --- 0.04182 0.04527 0.04655 0.05045 0.05155 Eigenvalues --- 0.05373 0.05580 0.05681 0.05920 0.06431 Eigenvalues --- 0.06875 0.07332 0.07940 0.08365 0.08947 Eigenvalues --- 0.10546 0.10632 0.12196 0.12770 0.13310 Eigenvalues --- 0.13631 0.14143 0.14619 0.14977 0.15078 Eigenvalues --- 0.15321 0.15585 0.15724 0.15859 0.16043 Eigenvalues --- 0.16693 0.16850 0.17200 0.17716 0.18013 Eigenvalues --- 0.18795 0.20132 0.20338 0.20800 0.21334 Eigenvalues --- 0.21813 0.21944 0.22401 0.22671 0.23179 Eigenvalues --- 0.23448 0.24517 0.24712 0.25327 0.26226 Eigenvalues --- 0.26783 0.27178 0.27454 0.27589 0.30106 Eigenvalues --- 0.31077 0.31504 0.32237 0.32631 0.32984 Eigenvalues --- 0.33817 0.33978 0.34424 0.34503 0.34603 Eigenvalues --- 0.35042 0.35103 0.35421 0.35528 0.35605 Eigenvalues --- 0.35650 0.35768 0.35832 0.36246 0.36417 Eigenvalues --- 0.36865 0.37380 0.37739 0.38220 0.38931 Eigenvalues --- 0.40701 0.41055 0.41862 0.42985 0.43357 Eigenvalues --- 0.44020 0.44989 0.45909 0.46427 0.46743 Eigenvalues --- 0.46941 0.47340 0.48668 0.49290 0.49530 Eigenvalues --- 0.50072 0.51601 0.52236 0.54651 0.59420 Eigenvalues --- 0.62372 0.65410 1.27054 Eigenvalue 1 is 2.19D-11 Eigenvector: D36 D37 D30 D31 D38 1 0.20224 0.19618 0.17781 0.17175 0.15616 D15 D74 D44 D33 D76 1 0.15247 0.14383 -0.13945 0.13875 0.13708 Eigenvalue 2 is 4.40D-05 Eigenvector: D19 D17 D18 D65 D63 1 -0.25404 -0.25005 -0.24426 0.22226 0.21509 D16 D14 D67 D15 D57 1 -0.16770 -0.16372 0.16081 -0.15793 -0.14297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 213 212 211 210 209 RFO step: Lambda=-6.58767899D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.38807 0.03333 0.15775 0.00514 0.41571 Iteration 1 RMS(Cart)= 0.00007066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 -0.00001 -0.00001 3.27559 R2 3.24668 0.00000 0.00000 -0.00001 -0.00001 3.24667 R3 2.56004 0.00000 0.00000 -0.00001 -0.00001 2.56003 R4 2.54118 0.00000 0.00000 0.00002 0.00002 2.54120 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54029 R9 2.73544 0.00000 0.00000 -0.00001 -0.00001 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00002 0.00002 2.49710 R13 2.46211 0.00000 0.00000 0.00001 0.00001 2.46212 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00001 0.00001 2.95528 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00001 0.00001 2.84682 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00001 0.00001 2.78677 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71267 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64604 R34 2.64529 0.00000 0.00000 0.00001 0.00001 2.64530 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 -0.00001 -0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00001 0.00001 2.64395 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00001 0.00001 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 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-0.00001 3.13830 D105 -0.02230 0.00000 0.00000 0.00004 0.00004 -0.02226 D106 3.10857 0.00000 0.00000 0.00006 0.00006 3.10863 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00193 0.00000 0.00000 0.00004 0.00004 -0.00189 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 0.00268 0.00000 0.00000 -0.00001 -0.00001 0.00267 D112 -3.13694 0.00000 0.00000 -0.00002 -0.00002 -3.13695 D113 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14045 D114 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D115 -0.00085 0.00000 0.00000 0.00002 0.00002 -0.00084 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14116 D119 -3.14032 0.00000 0.00000 0.00002 0.00002 -3.14031 D120 0.00018 0.00000 0.00000 0.00001 0.00001 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13179 D122 0.00074 0.00000 0.00000 -0.00003 -0.00003 0.00072 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.982258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992822 7.927353 6.676651 2 9 0 -2.008229 10.811948 2.835756 3 9 0 2.410652 9.471172 -0.001279 4 8 0 1.072993 8.393637 4.469827 5 7 0 1.117534 11.168714 5.085042 6 7 0 2.150416 10.905485 5.917307 7 7 0 2.702043 12.548007 4.464243 8 7 0 -0.511168 7.358203 6.485994 9 7 0 3.789558 4.282579 11.979308 10 6 0 3.071473 11.757142 5.506418 11 6 0 1.466640 12.143252 4.227461 12 6 0 -0.105013 10.395960 5.144840 13 6 0 -0.064639 9.168983 4.192763 14 6 0 -1.365104 8.319005 4.371652 15 6 0 -1.373190 7.103722 3.433127 16 6 0 -1.499109 7.858983 5.799893 17 6 0 -2.209145 7.235694 8.040177 18 6 0 -0.890772 7.007307 7.765125 19 6 0 2.997872 4.745009 11.268958 20 6 0 0.109886 6.429472 8.681375 21 6 0 -0.108282 6.399084 10.064163 22 6 0 0.832900 5.844392 10.916449 23 6 0 2.017651 5.316947 10.389948 24 6 0 2.251494 5.349654 9.010900 25 6 0 1.300886 5.903175 8.167511 26 6 0 0.061721 9.652663 2.750733 27 6 0 1.187219 9.326307 1.996245 28 6 0 1.312088 9.800828 0.700731 29 6 0 0.351326 10.601229 0.105401 30 6 0 -0.777176 10.933023 0.846749 31 6 0 -0.900402 10.457849 2.141087 32 1 0 4.041809 11.814128 5.979041 33 1 0 0.798837 12.522301 3.467327 34 1 0 0.906300 7.948087 5.319952 35 1 0 -2.219926 8.956337 4.135324 36 1 0 -2.757609 7.022018 8.945406 37 1 0 -1.011517 6.826282 10.485609 38 1 0 0.658323 5.826319 11.986009 39 1 0 3.170335 4.941227 8.606011 40 1 0 1.475812 5.924893 7.098374 41 1 0 1.960917 8.706672 2.429120 42 1 0 0.483615 10.955027 -0.909766 43 1 0 -1.560827 11.556128 0.432783 44 1 0 -0.945957 11.045350 4.899793 45 1 0 -0.211097 10.061130 6.177044 46 1 0 -0.493633 6.482375 3.614265 47 1 0 -2.269467 6.501863 3.599574 48 1 0 -1.364583 7.426091 2.389538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903344 0.000000 3 F 8.727867 5.419682 0.000000 4 O 4.649553 4.244095 4.789698 0.000000 5 N 5.471258 3.867423 5.515838 2.842802 0.000000 6 N 5.991559 5.176778 6.095461 3.092801 1.352332 7 N 7.660071 5.277550 5.430719 4.462356 2.190550 8 N 2.553211 5.243451 7.422020 2.765252 4.374395 9 N 9.348969 12.643240 13.128494 8.981805 10.103934 10 C 7.267214 5.816287 5.999756 4.047420 2.083670 11 C 6.607506 3.972898 5.090521 3.778003 1.344263 12 C 4.096328 3.021116 5.802271 2.419222 1.447531 13 C 4.035543 2.884153 4.879382 1.404327 2.488497 14 C 2.848838 2.997890 5.891209 2.441214 3.846200 15 C 3.717798 3.809339 5.631822 2.953378 5.045462 16 C 1.733366 4.214891 7.179066 2.944595 4.279270 17 C 1.718064 6.317907 9.539649 4.986047 5.938709 18 C 2.539661 6.326347 8.791306 4.078881 5.341670 19 C 8.191766 11.532029 12.235183 7.952725 9.112655 20 C 3.986147 7.606824 9.483351 4.745804 6.034019 21 C 4.704404 8.679459 10.821084 6.055596 7.003116 22 C 6.078714 9.901828 11.612046 6.936513 7.901565 23 C 6.760743 10.171949 11.197752 6.738415 7.949555 24 C 6.292544 9.279779 9.911187 5.592499 7.110534 25 C 4.975529 7.967051 8.982835 4.463990 6.104190 26 C 5.264956 2.373997 3.622704 2.358623 2.976936 27 C 6.429308 3.622539 2.346887 2.646040 3.597219 28 C 7.599590 4.074947 1.344743 4.030315 4.596863 29 C 7.843102 3.614794 2.351432 4.943934 5.070102 30 C 6.923214 2.342285 3.608103 4.795654 4.648505 31 C 5.599372 1.354707 4.065260 3.684873 3.639267 32 H 8.067200 6.891121 6.626789 4.774029 3.125248 33 H 6.766830 3.347209 4.892705 4.257468 2.133253 34 H 4.128464 4.781987 5.735710 0.974173 3.236084 35 H 2.848599 2.275298 6.230473 3.357356 4.115242 36 H 2.454019 7.228620 10.618496 6.048608 6.863981 37 H 4.432391 8.683272 11.343787 6.556784 7.249531 38 H 6.777499 10.756120 12.651114 7.953368 8.739303 39 H 7.115046 9.725159 9.756176 5.781522 7.442635 40 H 4.914915 7.361505 7.990938 3.628528 5.628457 41 H 6.571788 4.511281 2.587192 2.247418 3.718450 42 H 8.877282 4.500966 2.596275 5.987329 6.032018 43 H 7.362371 2.555045 4.506451 5.765075 5.382121 44 H 4.131438 2.333055 6.145353 3.360448 2.075460 45 H 3.541272 3.867507 6.737454 2.709983 2.045598 46 H 4.208576 4.652449 5.517241 2.615192 5.169219 47 H 3.467516 4.385031 6.609573 3.938045 5.954653 48 H 4.613216 3.475258 4.914343 3.347466 5.237736 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471090 6.430106 0.000000 9 N 9.126748 11.223911 7.624448 0.000000 10 C 1.320036 1.359439 5.757217 9.913780 0.000000 11 C 2.203451 1.321406 5.648839 11.281723 2.088134 12 C 2.437885 3.601956 3.345388 9.962482 3.474711 13 C 3.300903 4.375618 2.955879 9.968052 4.273108 14 C 4.630098 5.868110 2.474427 10.036917 5.726403 15 C 5.748074 6.878296 3.182427 10.375453 6.760760 16 C 4.755418 6.435883 1.302898 8.885147 6.014315 17 C 6.081095 8.070176 2.305129 7.760289 7.399213 18 C 5.278166 7.382648 1.379639 6.862140 6.584988 19 C 8.204256 10.357531 6.482199 1.159829 9.076470 20 C 5.642564 7.870194 2.463321 5.387531 6.872803 21 C 6.527310 8.778740 3.726328 4.831204 7.719628 22 C 7.234772 9.490158 4.871044 3.508669 8.321072 23 C 7.159183 9.373932 5.079618 2.595310 8.150799 24 C 6.359858 8.525923 4.247555 3.509378 7.349127 25 C 5.550516 7.735065 2.868475 4.832144 6.669732 26 C 3.994922 4.276732 4.420964 11.309340 4.591431 27 C 4.335467 4.331866 5.188043 11.483593 4.666978 28 C 5.397752 4.862406 6.539109 12.798251 5.478798 29 C 6.091597 5.321214 7.209235 13.882955 6.156811 30 C 5.855092 5.272514 6.682153 13.748357 6.099490 31 C 4.875213 4.769007 5.351403 12.526782 5.365576 32 H 2.099240 2.151316 6.390764 9.632813 1.080820 33 H 3.231604 2.148650 6.123428 12.218480 3.147735 34 H 3.263565 5.011606 1.927909 8.129954 4.385389 35 H 5.106322 6.101972 3.316554 10.930965 6.141930 36 H 6.952655 8.968008 3.347869 7.718451 8.259917 37 H 6.892539 9.098654 4.065736 5.634880 8.110273 38 H 8.053162 10.292466 5.827911 3.491104 9.109503 39 H 6.621309 8.673906 4.887710 3.492333 7.488254 40 H 5.162975 7.232422 2.525367 5.645718 6.252646 41 H 4.127728 4.409859 4.938401 10.682819 4.473083 42 H 7.027774 6.028182 8.283960 14.885532 6.964755 43 H 6.654072 5.950510 7.440814 14.657878 6.873164 44 H 3.262273 3.969331 4.037341 10.875647 4.124850 45 H 2.521337 4.195787 2.737026 9.113900 3.755190 46 H 5.644369 6.908452 3.002367 9.651879 6.641791 47 H 6.655760 7.875242 3.486597 10.576245 7.731730 48 H 6.075077 6.861186 4.184958 11.331837 6.939131 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345488 1.553561 0.000000 14 C 4.760717 2.549390 1.563865 0.000000 15 C 5.838875 3.921360 2.560206 1.535515 0.000000 16 C 5.442717 2.967970 2.521245 1.506470 2.487540 17 C 7.220272 4.774686 4.810313 3.917148 4.684138 18 C 6.667112 4.355028 4.256420 3.668951 4.359843 19 C 10.327699 8.891905 8.889492 8.909649 9.277390 20 C 7.370578 5.318485 5.261466 4.931496 5.495293 21 C 8.339240 6.338356 6.492117 6.137620 6.787278 22 C 9.209767 7.409987 7.554233 7.334119 7.902712 23 C 9.212942 7.603501 7.588098 7.528299 7.942779 24 C 8.345673 6.779731 6.570099 6.589344 6.879436 25 C 7.381737 5.594480 5.322480 5.229941 5.568338 26 C 3.218315 2.512377 1.526225 2.538080 3.003620 27 C 3.604383 3.567586 2.533098 3.629264 3.682418 28 C 4.236585 4.702389 3.806427 4.778997 4.685198 29 C 4.540169 5.064220 4.350963 5.133767 5.126428 30 C 4.234214 4.383358 3.849071 4.427605 4.659198 31 C 3.577209 3.107894 2.563015 3.125063 3.625336 32 H 3.131749 4.461303 5.201009 6.635833 7.615235 33 H 1.080482 2.855228 3.537879 4.813329 5.837797 34 H 4.371147 2.654336 1.924543 2.489203 3.077196 35 H 4.873980 2.750362 2.166513 1.092137 2.154582 36 H 8.144343 5.732717 5.869341 4.953834 5.684058 37 H 8.577637 6.487539 6.781205 6.303469 7.067198 38 H 10.037534 8.262317 8.510627 8.263545 8.883164 39 H 8.599037 7.243046 6.914893 7.064658 7.216560 40 H 6.849103 5.128912 4.619490 4.608426 4.789623 41 H 3.910041 3.807480 2.725261 3.871193 3.833242 42 H 5.363703 6.108788 5.433814 6.185446 6.094341 43 H 4.889770 5.066446 4.698349 5.102152 5.372261 44 H 2.734601 1.090387 2.190289 2.808482 4.227300 45 H 3.309215 1.090325 2.180538 2.761553 4.198310 46 H 6.021977 4.220170 2.781468 2.169403 1.092019 47 H 6.795440 4.715581 3.510937 2.171632 1.092361 48 H 5.800465 4.242443 2.824739 2.173952 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431360 0.000000 18 C 2.226558 1.365988 0.000000 19 C 7.735009 6.613742 5.702315 0.000000 20 C 3.596569 2.537526 1.474695 4.227702 0.000000 21 C 4.716959 3.034809 2.503558 3.719636 1.400222 22 C 5.972938 4.411655 3.775481 2.453571 2.420872 23 C 6.316499 5.202771 4.266842 1.435481 2.792221 24 C 5.538441 4.939308 3.764785 2.453875 2.420967 25 C 4.155812 3.756613 2.486843 3.720227 1.399831 26 C 3.866634 6.243139 5.748850 10.259933 6.750096 27 C 4.882328 7.241205 6.555591 10.499998 7.365002 28 C 6.138000 8.535014 7.909615 11.835988 8.746543 29 C 6.585686 8.991301 8.551634 12.881170 9.539873 30 C 5.874056 8.213779 7.955379 12.695076 9.080210 31 C 4.527628 6.847945 6.598191 11.452123 7.747507 32 H 6.810069 8.017778 7.115193 8.890753 7.194244 33 H 5.698066 7.609673 7.193122 11.233320 8.048821 34 H 2.454441 4.196800 3.177011 7.072840 3.773544 35 H 2.120035 4.267154 4.329067 9.790273 5.699092 36 H 3.489783 1.079773 2.208701 6.611296 2.939958 37 H 4.822878 2.753556 2.729173 4.584816 2.161079 38 H 6.859612 5.077234 4.648687 2.675235 3.403701 39 H 6.179912 5.875675 4.633397 2.675731 3.403953 40 H 3.778481 4.022947 2.686428 4.593753 2.150872 41 H 4.904332 7.144030 6.284339 9.742320 6.906711 42 H 7.650896 10.059119 9.629494 13.899897 10.611801 43 H 6.517558 8.772622 8.654708 13.586603 9.854601 44 H 3.356946 5.096188 4.951662 9.788481 6.059827 45 H 2.578890 3.930210 3.508532 8.030332 4.423082 46 H 2.771823 4.806159 4.202726 8.590889 5.103199 47 H 2.697523 4.501234 4.416797 9.468414 5.611709 48 H 3.440351 5.716577 5.412652 10.250040 6.538694 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407644 1.399656 0.000000 24 C 2.789123 2.426580 1.399116 0.000000 25 C 2.414325 2.789108 2.407622 1.386127 0.000000 26 C 8.006305 9.043039 8.998984 7.905738 6.703408 27 C 8.679760 9.582238 9.339102 8.133378 7.057993 28 C 10.062960 10.965577 10.699717 9.473877 8.422864 29 C 10.818788 11.821089 11.682131 10.511783 9.379285 30 C 10.293917 11.396725 11.420333 10.344090 9.122021 31 C 8.937346 10.064556 10.148281 9.122633 7.868196 32 H 7.951992 8.385275 8.109666 7.361170 6.873240 33 H 9.046264 10.004251 10.066048 9.180865 8.133672 34 H 5.092771 5.979272 5.819180 4.710042 3.527883 35 H 6.793357 8.061488 8.385854 7.534786 6.162503 36 H 2.942549 4.261874 5.272294 5.281307 4.281158 37 H 1.084411 2.133449 3.385720 3.873298 3.401898 38 H 2.146914 1.083865 2.157462 3.408325 3.872947 39 H 3.873097 3.408435 2.156914 1.083982 2.147665 40 H 3.395602 3.872662 3.390819 2.142508 1.083571 41 H 8.240172 9.027725 8.652644 7.394176 6.420621 42 H 11.896809 12.887976 12.721036 11.531055 10.420466 43 H 11.021273 12.176251 12.283242 11.253364 9.998565 44 H 6.997156 8.149505 8.469910 7.717892 6.493709 45 H 5.341427 6.429056 6.724817 6.024376 4.851458 46 H 6.461935 7.449066 7.319471 6.159744 4.928267 47 H 6.817052 7.974560 8.117426 7.144868 5.828542 48 H 7.844290 8.946446 8.938376 7.824963 6.542856 26 27 28 29 30 26 C 0.000000 27 C 1.393738 0.000000 28 C 2.405801 1.385323 0.000000 29 C 2.825142 2.428875 1.384963 0.000000 30 C 2.442995 2.785987 2.380800 1.390395 0.000000 31 C 1.394873 2.378976 2.720553 2.394033 1.384299 32 H 5.561924 5.495507 6.274178 7.042047 7.095024 33 H 3.048224 3.539675 3.914575 3.897862 3.446309 34 H 3.196839 3.609076 4.993447 5.876963 5.635022 35 H 2.758238 4.039947 4.998471 5.055421 4.099212 36 H 7.296772 8.316384 9.605149 10.031047 9.209034 37 H 8.304732 9.118874 10.487655 11.129073 10.479878 38 H 10.014348 10.598350 11.982555 12.807922 12.337836 39 H 8.132982 8.176226 9.463734 10.594470 10.568377 40 H 5.898975 6.138780 7.481946 8.487299 8.321065 41 H 2.145992 1.081636 2.146039 3.402910 3.867517 42 H 3.908120 3.404804 2.147613 1.083161 2.162273 43 H 3.410093 3.868885 3.377353 2.162253 1.083392 44 H 2.751990 3.992009 4.927446 4.986620 4.058111 45 H 3.461341 4.469265 5.690154 6.121509 5.430716 46 H 3.332392 3.678478 4.770895 5.476408 5.248601 47 H 4.010301 4.743082 5.666921 5.990208 5.425878 48 H 2.668788 3.205806 3.956768 4.271197 3.876057 31 32 33 34 35 31 C 0.000000 32 H 6.402720 0.000000 33 H 2.984676 4.162581 0.000000 34 H 4.434891 5.021164 4.936315 0.000000 35 H 2.823590 7.125698 4.719666 3.491876 0.000000 36 H 7.845566 8.831519 8.538781 5.236960 5.212253 37 H 9.101191 8.409749 9.218368 5.623209 6.806137 38 H 10.991050 9.131567 10.836230 6.999979 8.928302 39 H 9.423335 7.409266 9.460590 4.996523 8.072364 40 H 7.125221 6.520762 7.560992 2.753260 5.623859 41 H 3.367006 5.156388 4.121569 3.169319 4.522490 42 H 3.386797 7.800926 4.659899 6.930349 6.062741 43 H 2.135575 7.887780 3.963580 6.556607 4.571885 44 H 2.820938 5.160776 2.697712 3.633239 2.563471 45 H 4.113572 4.604282 3.797353 2.539317 3.069948 46 H 4.259121 7.388504 6.178413 2.649055 3.061385 47 H 4.432984 8.585699 6.758525 3.890600 2.512753 48 H 3.077133 7.833803 5.640335 3.743891 2.474072 36 37 38 39 40 36 H 0.000000 37 H 2.336531 0.000000 38 H 4.726897 2.457538 0.000000 39 H 6.291693 4.957238 4.303252 0.000000 40 H 4.747322 4.297985 4.956510 2.472241 0.000000 41 H 8.219765 8.790805 10.066147 7.334525 5.456698 42 H 11.094977 12.212147 13.879308 11.572997 9.508786 43 H 9.718806 11.123511 13.085579 11.530068 9.239161 44 H 5.986340 7.000441 8.945751 8.242586 6.076002 45 H 4.835779 5.446894 7.241105 6.599043 4.561028 46 H 5.817032 6.899409 8.476055 6.381012 4.040855 47 H 5.393215 7.007508 8.908458 7.555888 5.157675 48 H 6.714402 8.125933 9.936985 8.086072 5.700401 41 42 43 44 45 41 H 0.000000 42 H 4.287853 0.000000 43 H 4.950500 2.518631 0.000000 44 H 4.474770 5.983545 4.537966 0.000000 45 H 4.538628 7.176667 6.087144 1.772026 0.000000 46 H 3.518080 6.436342 6.083067 4.762134 4.410800 47 H 4.911955 6.909723 6.006357 4.907700 4.852693 48 H 3.563763 5.172488 4.574342 4.424439 4.755961 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774574 1.771214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319489 0.0729761 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4862064995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4437510684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000072 0.000025 -0.000022 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2267 859. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2267 859. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002467 0.000001640 0.000000323 2 9 -0.000002337 0.000001895 0.000004317 3 9 -0.000006522 0.000000638 0.000003410 4 8 -0.000001292 0.000000072 -0.000000682 5 7 0.000001963 -0.000000106 0.000004735 6 7 0.000001426 0.000000499 -0.000000559 7 7 -0.000007781 -0.000001622 -0.000001753 8 7 -0.000004816 0.000002214 -0.000001266 9 7 0.000002028 -0.000003016 -0.000000746 10 6 0.000006164 -0.000003878 0.000000775 11 6 0.000009500 0.000000671 -0.000002097 12 6 0.000000509 -0.000001345 -0.000000318 13 6 -0.000002960 0.000002106 -0.000003342 14 6 0.000001111 0.000003479 0.000003079 15 6 -0.000002705 0.000004262 0.000002182 16 6 0.000005423 0.000001357 -0.000001041 17 6 0.000001962 -0.000001087 0.000004006 18 6 0.000001603 -0.000001421 0.000001190 19 6 -0.000004273 -0.000001619 -0.000001972 20 6 0.000000281 -0.000001107 -0.000001135 21 6 0.000002277 -0.000001344 -0.000003334 22 6 -0.000003588 0.000000668 -0.000001424 23 6 0.000005374 -0.000005784 -0.000005694 24 6 -0.000001689 -0.000001463 0.000002025 25 6 -0.000004300 0.000002197 -0.000000761 26 6 0.000002098 -0.000000471 0.000002634 27 6 -0.000001950 0.000000003 -0.000000588 28 6 0.000005011 -0.000001940 -0.000003730 29 6 -0.000001737 0.000002330 0.000001527 30 6 0.000001511 0.000001369 0.000001755 31 6 0.000002263 0.000000050 -0.000004238 32 1 0.000002217 -0.000001693 -0.000001608 33 1 0.000002635 0.000000175 0.000001136 34 1 0.000001514 -0.000001097 -0.000000428 35 1 -0.000000370 -0.000000311 0.000000720 36 1 -0.000000692 0.000002922 0.000000178 37 1 0.000002783 0.000000502 0.000001662 38 1 0.000000770 -0.000001088 0.000000549 39 1 -0.000000900 -0.000001572 -0.000001686 40 1 -0.000001090 -0.000001111 0.000000658 41 1 -0.000002810 0.000000226 -0.000000830 42 1 -0.000001071 0.000000348 0.000000133 43 1 0.000000059 0.000001776 0.000001523 44 1 -0.000000530 0.000001327 -0.000000679 45 1 0.000001146 -0.000001556 0.000000842 46 1 -0.000001690 0.000000296 -0.000000687 47 1 -0.000002132 0.000001019 0.000000446 48 1 -0.000001927 0.000000590 0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009500 RMS 0.000002497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007780 RMS 0.000001323 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 DE= 1.40D-09 DEPred=-1.98D-11 R=-7.04D+01 Trust test=-7.04D+01 RLast= 3.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00013 0.00086 0.00282 0.00360 Eigenvalues --- 0.00416 0.00528 0.00660 0.00814 0.00962 Eigenvalues --- 0.01013 0.01234 0.01499 0.01612 0.01705 Eigenvalues --- 0.01803 0.01853 0.01878 0.01952 0.02022 Eigenvalues --- 0.02053 0.02129 0.02161 0.02200 0.02243 Eigenvalues --- 0.02254 0.02296 0.02440 0.02534 0.02713 Eigenvalues --- 0.02858 0.03155 0.03213 0.03400 0.03621 Eigenvalues --- 0.03963 0.04562 0.04623 0.04879 0.05093 Eigenvalues --- 0.05153 0.05494 0.05603 0.05841 0.06318 Eigenvalues --- 0.06677 0.06927 0.07584 0.08458 0.08752 Eigenvalues --- 0.10154 0.10869 0.12248 0.12755 0.13270 Eigenvalues --- 0.13757 0.14099 0.14859 0.15104 0.15283 Eigenvalues --- 0.15397 0.15557 0.15816 0.15877 0.16233 Eigenvalues --- 0.16469 0.16629 0.17126 0.17569 0.18579 Eigenvalues --- 0.19033 0.19489 0.20331 0.20579 0.21170 Eigenvalues --- 0.21532 0.21609 0.22468 0.22672 0.23003 Eigenvalues --- 0.23420 0.23484 0.24435 0.24955 0.25683 Eigenvalues --- 0.26711 0.26850 0.27719 0.28053 0.29827 Eigenvalues --- 0.30560 0.31262 0.31354 0.32497 0.32632 Eigenvalues --- 0.33216 0.33840 0.34271 0.34455 0.34763 Eigenvalues --- 0.35007 0.35298 0.35426 0.35535 0.35580 Eigenvalues --- 0.35636 0.35789 0.35872 0.36141 0.36429 Eigenvalues --- 0.36695 0.36834 0.37095 0.38349 0.39175 Eigenvalues --- 0.39673 0.40896 0.41375 0.42869 0.43301 Eigenvalues --- 0.44112 0.44870 0.45596 0.46248 0.46514 Eigenvalues --- 0.46998 0.47364 0.48679 0.48951 0.49304 Eigenvalues --- 0.49456 0.50688 0.51546 0.53137 0.58304 Eigenvalues --- 0.61007 0.64595 1.26660 Eigenvalue 1 is 3.35D-11 Eigenvector: D37 D36 D74 D19 D44 1 -0.19278 -0.18336 -0.15809 0.15153 0.15061 D104 D113 D108 D31 D77 1 -0.15015 0.14651 0.14501 -0.13382 -0.13365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 214 213 212 211 210 RFO step: Lambda=-8.73191273D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01120 0.43125 0.09307 0.42796 0.03652 Iteration 1 RMS(Cart)= 0.00014860 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 3.27559 0.00000 0.00001 -0.00002 0.00000 3.27558 R2 3.24667 0.00000 0.00001 0.00002 0.00003 3.24670 R3 2.56003 0.00000 0.00001 -0.00001 0.00000 2.56003 R4 2.54120 -0.00001 -0.00002 0.00002 0.00000 2.54120 R5 2.65379 0.00000 0.00000 0.00001 0.00001 2.65380 R6 1.84092 0.00000 0.00000 -0.00002 -0.00003 1.84090 R7 2.55554 0.00000 0.00000 0.00004 0.00004 2.55558 R8 2.54029 0.00000 0.00001 0.00002 0.00003 2.54032 R9 2.73544 0.00000 0.00001 -0.00003 -0.00003 2.73541 R10 2.49451 0.00000 0.00000 0.00002 0.00002 2.49452 R11 2.56897 0.00000 0.00001 -0.00004 -0.00003 2.56894 R12 2.49710 -0.00001 -0.00002 0.00000 -0.00002 2.49708 R13 2.46212 0.00000 -0.00001 0.00000 -0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00003 0.00003 2.60717 R15 2.19176 0.00000 0.00000 -0.00001 -0.00001 2.19175 R16 2.04245 0.00000 0.00000 -0.00001 -0.00001 2.04245 R17 2.04182 0.00000 0.00000 0.00002 0.00002 2.04183 R18 2.93581 0.00000 0.00000 -0.00005 -0.00005 2.93575 R19 2.06053 0.00000 0.00001 0.00000 0.00000 2.06053 R20 2.06042 0.00000 0.00000 -0.00001 -0.00001 2.06040 R21 2.95528 0.00000 -0.00001 0.00001 0.00000 2.95528 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00002 0.00001 2.90172 R24 2.84682 0.00000 -0.00001 0.00001 0.00000 2.84682 R25 2.06384 0.00000 0.00000 0.00003 0.00002 2.06386 R26 2.06362 0.00000 0.00000 -0.00002 -0.00002 2.06360 R27 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58134 0.00000 0.00000 -0.00002 -0.00002 2.58132 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78677 0.00000 -0.00001 -0.00002 -0.00003 2.78674 R32 2.71267 0.00000 -0.00001 0.00002 0.00001 2.71268 R33 2.64604 0.00000 0.00000 -0.00001 -0.00001 2.64603 R34 2.64530 0.00000 -0.00001 0.00002 0.00001 2.64531 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00001 -0.00002 -0.00001 2.64496 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64395 0.00000 -0.00001 -0.00001 -0.00002 2.64393 R40 2.61940 0.00000 0.00000 -0.00002 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00002 0.00002 2.04767 R43 2.63378 0.00000 -0.00001 -0.00005 -0.00006 2.63373 R44 2.63593 0.00000 0.00000 0.00006 0.00006 2.63599 R45 2.61788 0.00000 0.00000 -0.00001 -0.00001 2.61788 R46 2.04400 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61720 0.00000 0.00000 -0.00002 -0.00002 2.61718 R48 2.62747 0.00000 0.00000 0.00003 0.00003 2.62749 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 0.00000 -0.00003 -0.00004 2.61591 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.56328 0.00000 0.00000 0.00002 0.00002 1.56329 A2 1.86092 0.00000 0.00001 -0.00001 0.00000 1.86092 A3 1.91280 0.00000 -0.00001 -0.00002 -0.00003 1.91277 A4 2.11266 0.00000 0.00002 -0.00002 0.00000 2.11266 A5 2.25584 0.00000 -0.00001 0.00004 0.00002 2.25586 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78828 A7 1.78569 0.00000 0.00001 0.00001 0.00001 1.78570 A8 1.95774 0.00000 0.00001 -0.00001 0.00000 1.95774 A9 2.00904 0.00000 -0.00001 0.00001 0.00001 2.00905 A10 2.12272 0.00000 0.00001 -0.00004 -0.00003 2.12269 A11 2.15140 0.00000 0.00000 0.00003 0.00002 2.15142 A12 1.92895 0.00000 0.00000 0.00000 0.00001 1.92896 A13 2.14436 0.00000 0.00000 -0.00001 -0.00001 2.14435 A14 2.20985 0.00000 -0.00001 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00001 -0.00001 0.00000 1.95450 A16 1.90090 0.00000 0.00000 0.00000 0.00000 1.90090 A17 1.86003 0.00000 0.00000 -0.00001 0.00000 1.86003 A18 1.93123 0.00000 -0.00001 0.00001 0.00000 1.93123 A19 1.91788 0.00000 -0.00001 -0.00004 -0.00005 1.91783 A20 1.89717 0.00000 0.00001 0.00005 0.00006 1.89722 A21 1.91367 0.00000 0.00000 0.00004 0.00004 1.91371 A22 1.92944 0.00000 0.00000 -0.00001 -0.00001 1.92942 A23 1.86953 0.00000 -0.00001 0.00000 0.00000 1.86953 A24 1.91510 0.00000 -0.00001 -0.00002 -0.00003 1.91507 A25 1.90804 0.00000 0.00000 -0.00001 0.00000 1.90804 A26 1.92748 0.00000 0.00001 -0.00001 0.00000 1.92749 A27 1.94403 0.00000 0.00000 0.00002 0.00002 1.94405 A28 1.92665 0.00000 0.00001 -0.00001 0.00000 1.92664 A29 1.88488 0.00000 0.00001 0.00002 0.00004 1.88492 A30 1.91487 0.00000 0.00000 0.00001 0.00001 1.91488 A31 1.90232 0.00000 -0.00002 0.00000 -0.00002 1.90230 A32 1.88991 0.00000 0.00000 -0.00004 -0.00004 1.88987 A33 1.92272 0.00000 0.00001 0.00000 0.00001 1.92272 A34 1.92544 0.00000 0.00001 -0.00004 -0.00003 1.92540 A35 1.92873 0.00000 0.00000 -0.00004 -0.00003 1.92870 A36 1.89873 0.00000 -0.00001 0.00002 0.00001 1.89875 A37 1.89659 0.00000 -0.00001 0.00003 0.00002 1.89661 A38 1.89089 0.00000 -0.00001 0.00003 0.00003 1.89092 A39 1.98475 0.00000 0.00000 -0.00001 -0.00001 1.98474 A40 2.14618 0.00000 -0.00001 0.00001 0.00000 2.14618 A41 2.15217 0.00000 0.00001 0.00000 0.00001 2.15217 A42 1.92596 0.00000 0.00000 -0.00002 -0.00002 1.92594 A43 2.10985 0.00000 -0.00002 0.00001 -0.00001 2.10984 A44 2.24716 0.00000 0.00002 0.00001 0.00003 2.24719 A45 1.99294 0.00000 0.00000 0.00002 0.00002 1.99296 A46 2.08175 0.00000 0.00000 -0.00004 -0.00004 2.08171 A47 2.20844 0.00000 0.00001 0.00002 0.00002 2.20847 A48 2.11339 0.00000 0.00001 0.00001 0.00002 2.11340 A49 2.09043 0.00000 0.00000 -0.00002 -0.00002 2.09042 A50 2.07936 0.00000 -0.00001 0.00001 0.00000 2.07936 A51 2.10632 0.00000 0.00000 -0.00002 -0.00002 2.10631 A52 2.10021 0.00000 0.00001 -0.00002 -0.00001 2.10020 A53 2.07650 0.00000 -0.00002 0.00004 0.00003 2.07653 A54 2.08799 0.00000 0.00000 0.00003 0.00003 2.08802 A55 2.09931 0.00000 0.00000 -0.00003 -0.00003 2.09928 A56 2.09584 0.00000 0.00000 0.00001 0.00000 2.09585 A57 2.09187 0.00000 -0.00001 -0.00003 -0.00004 2.09182 A58 2.09295 0.00000 0.00002 0.00004 0.00006 2.09301 A59 2.09836 0.00000 -0.00001 -0.00001 -0.00002 2.09834 A60 2.08798 0.00000 0.00000 0.00001 0.00001 2.08800 A61 2.09558 0.00000 0.00000 0.00002 0.00003 2.09561 A62 2.09962 0.00000 0.00000 -0.00004 -0.00004 2.09958 A63 2.10630 0.00000 0.00001 -0.00001 0.00000 2.10629 A64 2.08520 0.00000 0.00000 -0.00001 -0.00001 2.08519 A65 2.09167 0.00000 -0.00001 0.00002 0.00002 2.09168 A66 2.09917 0.00000 0.00000 -0.00002 -0.00002 2.09915 A67 2.13979 0.00000 0.00000 -0.00001 -0.00001 2.13978 A68 2.04381 0.00000 0.00000 0.00003 0.00003 2.04384 A69 2.09304 0.00000 0.00001 -0.00003 -0.00002 2.09302 A70 2.08878 0.00000 -0.00001 0.00001 0.00000 2.08879 A71 2.10135 0.00000 0.00000 0.00001 0.00002 2.10136 A72 2.06902 0.00000 0.00000 0.00001 0.00000 2.06902 A73 2.07600 0.00000 0.00001 -0.00003 -0.00002 2.07598 A74 2.13817 0.00000 -0.00001 0.00002 0.00002 2.13818 A75 2.06208 0.00000 0.00000 0.00000 0.00001 2.06209 A76 2.10240 0.00000 0.00000 0.00002 0.00002 2.10241 A77 2.11871 0.00000 0.00000 -0.00002 -0.00002 2.11868 A78 2.08160 0.00000 0.00000 -0.00001 -0.00001 2.08159 A79 2.11835 0.00000 0.00000 -0.00001 -0.00001 2.11834 A80 2.08324 0.00000 0.00000 0.00002 0.00002 2.08326 A81 2.08383 0.00000 -0.00001 0.00002 0.00001 2.08384 A82 2.05164 0.00000 0.00001 0.00000 0.00001 2.05165 A83 2.14767 0.00000 0.00000 -0.00002 -0.00002 2.14765 A84 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 A85 3.14203 0.00000 -0.00003 0.00004 0.00001 3.14204 D1 0.00021 0.00000 0.00001 0.00004 0.00005 0.00026 D2 3.12770 0.00000 -0.00001 0.00001 -0.00001 3.12769 D3 0.00810 0.00000 -0.00001 -0.00002 -0.00003 0.00807 D4 -3.11296 0.00000 -0.00003 -0.00003 -0.00006 -3.11302 D5 1.26207 0.00000 -0.00004 0.00000 -0.00004 1.26203 D6 -0.85157 0.00000 -0.00003 0.00000 -0.00002 -0.85159 D7 -2.95246 0.00000 -0.00004 0.00002 -0.00002 -2.95248 D8 0.00514 0.00000 0.00001 0.00001 0.00002 0.00516 D9 3.08656 0.00000 -0.00004 -0.00001 -0.00005 3.08651 D10 -0.00618 0.00000 -0.00002 0.00003 0.00001 -0.00618 D11 -3.14044 0.00000 0.00000 -0.00003 -0.00003 -3.14047 D12 -3.08119 0.00000 0.00003 0.00005 0.00009 -3.08111 D13 0.06773 0.00000 0.00005 0.00000 0.00005 0.06778 D14 -1.58403 0.00000 -0.00003 -0.00002 -0.00004 -1.58407 D15 2.55748 0.00000 -0.00002 -0.00002 -0.00004 2.55744 D16 0.51368 0.00000 -0.00004 -0.00007 -0.00011 0.51358 D17 1.48434 0.00000 -0.00008 -0.00005 -0.00013 1.48421 D18 -0.65734 0.00000 -0.00008 -0.00005 -0.00013 -0.65747 D19 -2.70114 0.00000 -0.00009 -0.00010 -0.00019 -2.70133 D20 -0.00263 0.00000 0.00000 -0.00004 -0.00004 -0.00267 D21 3.13201 0.00000 -0.00001 -0.00004 -0.00005 3.13196 D22 -0.00090 0.00000 -0.00002 0.00006 0.00004 -0.00086 D23 -3.13541 0.00000 0.00000 0.00006 0.00005 -3.13536 D24 0.00420 0.00000 0.00002 -0.00005 -0.00003 0.00417 D25 3.13812 0.00000 0.00000 0.00001 0.00001 3.13813 D26 -0.00848 0.00000 -0.00001 -0.00005 -0.00005 -0.00853 D27 -3.13591 0.00000 0.00002 -0.00001 0.00000 -3.13591 D28 0.01512 0.00000 0.00000 0.00003 0.00003 0.01515 D29 -3.13637 0.00000 0.00001 0.00000 0.00001 -3.13636 D30 0.95119 0.00000 0.00001 0.00005 0.00006 0.95125 D31 3.07345 0.00000 0.00000 0.00005 0.00005 3.07351 D32 -1.09347 0.00000 0.00002 0.00002 0.00004 -1.09343 D33 3.07555 0.00000 0.00001 0.00005 0.00006 3.07561 D34 -1.08537 0.00000 0.00000 0.00005 0.00005 -1.08532 D35 1.03090 0.00000 0.00002 0.00002 0.00004 1.03094 D36 -1.11244 0.00000 0.00001 0.00009 0.00009 -1.11235 D37 1.00982 0.00000 0.00000 0.00009 0.00009 1.00991 D38 3.12609 0.00000 0.00002 0.00006 0.00007 3.12616 D39 -1.04170 0.00000 0.00000 -0.00004 -0.00003 -1.04173 D40 1.09008 0.00000 0.00001 -0.00001 -0.00001 1.09007 D41 -3.13002 0.00000 0.00002 -0.00006 -0.00004 -3.13006 D42 3.12870 0.00000 0.00001 -0.00007 -0.00006 3.12864 D43 -1.02271 0.00000 0.00001 -0.00005 -0.00003 -1.02274 D44 1.04038 0.00000 0.00002 -0.00009 -0.00007 1.04032 D45 1.02417 0.00000 0.00000 -0.00004 -0.00004 1.02413 D46 -3.12723 0.00000 0.00000 -0.00002 -0.00002 -3.12725 D47 -1.06414 0.00000 0.00001 -0.00007 -0.00005 -1.06420 D48 -0.02907 0.00000 0.00000 0.00002 0.00002 -0.02905 D49 -3.13863 0.00000 0.00002 0.00000 0.00002 -3.13861 D50 2.04324 0.00000 -0.00001 0.00008 0.00007 2.04330 D51 -1.06633 0.00000 0.00002 0.00005 0.00007 -1.06626 D52 -2.13121 0.00000 -0.00001 0.00004 0.00003 -2.13117 D53 1.04242 0.00000 0.00002 0.00002 0.00004 1.04246 D54 1.00682 0.00000 -0.00005 -0.00004 -0.00009 1.00673 D55 3.10337 0.00000 -0.00005 -0.00004 -0.00009 3.10328 D56 -1.08917 0.00000 -0.00005 -0.00005 -0.00010 -1.08927 D57 -1.13175 0.00000 -0.00006 -0.00005 -0.00011 -1.13185 D58 0.96480 0.00000 -0.00005 -0.00005 -0.00010 0.96470 D59 3.05545 0.00000 -0.00005 -0.00006 -0.00011 3.05533 D60 3.08477 0.00000 -0.00004 0.00000 -0.00005 3.08473 D61 -1.10187 0.00000 -0.00004 0.00000 -0.00004 -1.10191 D62 0.98878 0.00000 -0.00004 -0.00001 -0.00005 0.98873 D63 2.36952 0.00000 0.00007 0.00004 0.00011 2.36962 D64 -0.78752 0.00000 0.00004 0.00000 0.00004 -0.78748 D65 -1.76482 0.00000 0.00007 0.00006 0.00014 -1.76468 D66 1.36133 0.00000 0.00005 0.00003 0.00008 1.36140 D67 0.30951 0.00000 0.00005 0.00004 0.00009 0.30960 D68 -2.84753 0.00000 0.00003 0.00001 0.00003 -2.84750 D69 -0.01466 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13768 0.00000 0.00000 0.00003 0.00003 3.13771 D71 3.10432 0.00000 0.00003 0.00001 0.00004 3.10437 D72 -0.02652 0.00000 0.00003 0.00004 0.00007 -0.02645 D73 2.83204 0.00000 0.00000 0.00003 0.00003 2.83208 D74 -0.30740 0.00000 0.00001 0.00012 0.00013 -0.30727 D75 -0.32080 0.00000 0.00001 0.00000 0.00001 -0.32079 D76 2.82295 0.00000 0.00002 0.00008 0.00010 2.82306 D77 3.13247 0.00000 -0.00001 0.00007 0.00005 3.13252 D78 -0.02773 0.00000 -0.00003 0.00002 -0.00001 -0.02774 D79 -0.01126 0.00000 -0.00002 -0.00002 -0.00004 -0.01131 D80 3.11172 0.00000 -0.00004 -0.00006 -0.00010 3.11162 D81 -3.13610 0.00000 0.00001 -0.00006 -0.00005 -3.13615 D82 -0.00093 0.00000 0.00000 -0.00003 -0.00003 -0.00096 D83 0.00760 0.00000 0.00001 0.00003 0.00004 0.00765 D84 -3.14041 0.00000 0.00001 0.00005 0.00006 -3.14034 D85 0.00727 0.00000 0.00001 -0.00001 0.00000 0.00727 D86 3.13919 0.00000 0.00000 -0.00002 -0.00002 3.13916 D87 -3.11597 0.00000 0.00003 0.00003 0.00006 -3.11591 D88 0.01595 0.00000 0.00002 0.00002 0.00004 0.01599 D89 3.13812 0.00000 -0.00003 0.00002 -0.00001 3.13811 D90 0.00047 0.00000 0.00001 0.00003 0.00004 0.00052 D91 0.00618 0.00000 -0.00002 0.00003 0.00001 0.00619 D92 -3.13147 0.00000 0.00002 0.00004 0.00006 -3.13140 D93 3.14146 0.00000 0.00003 -0.00001 0.00002 3.14148 D94 0.00299 0.00000 0.00002 -0.00003 -0.00002 0.00297 D95 -0.00408 0.00000 -0.00002 -0.00002 -0.00004 -0.00412 D96 3.14064 0.00000 -0.00003 -0.00005 -0.00008 3.14056 D97 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D98 -3.13517 0.00000 0.00001 -0.00003 -0.00002 -3.13519 D99 3.13844 0.00000 0.00002 0.00002 0.00003 3.13848 D100 0.00329 0.00000 0.00002 -0.00001 0.00001 0.00330 D101 -3.10959 0.00000 0.00005 0.00005 0.00009 -3.10950 D102 0.02702 0.00000 0.00003 0.00007 0.00010 0.02712 D103 0.00169 0.00000 0.00002 0.00007 0.00009 0.00178 D104 3.13830 0.00000 0.00001 0.00009 0.00010 3.13840 D105 -0.02226 0.00000 -0.00004 -0.00004 -0.00008 -0.02234 D106 3.10863 0.00000 -0.00006 -0.00007 -0.00013 3.10850 D107 -3.13278 0.00000 -0.00002 -0.00006 -0.00008 -3.13286 D108 -0.00189 0.00000 -0.00004 -0.00009 -0.00013 -0.00202 D109 3.13925 0.00000 0.00000 0.00003 0.00003 3.13928 D110 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00037 D111 0.00267 0.00000 0.00001 0.00001 0.00002 0.00269 D112 -3.13695 0.00000 0.00002 -0.00001 0.00000 -3.13695 D113 -3.14045 0.00000 -0.00001 -0.00009 -0.00010 -3.14055 D114 0.00052 0.00000 0.00001 0.00001 0.00002 0.00055 D115 -0.00084 0.00000 -0.00002 -0.00007 -0.00008 -0.00092 D116 3.14014 0.00000 0.00000 0.00004 0.00004 3.14018 D117 0.00067 0.00000 0.00000 0.00005 0.00005 0.00072 D118 3.14116 0.00000 0.00001 0.00006 0.00007 3.14122 D119 -3.14031 0.00000 -0.00002 -0.00006 -0.00007 -3.14038 D120 0.00018 0.00000 -0.00001 -0.00004 -0.00005 0.00013 D121 3.13179 0.00000 0.00001 0.00000 0.00001 3.13180 D122 0.00072 0.00000 0.00003 0.00003 0.00006 0.00077 D123 -0.00872 0.00000 0.00000 -0.00001 -0.00001 -0.00873 D124 -3.13979 0.00000 0.00002 0.00002 0.00004 -3.13976 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000761 0.000006 NO RMS Displacement 0.000149 0.000004 NO Predicted change in Energy=-1.401063D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927242 6.676627 2 9 0 -2.008188 10.811990 2.835760 3 9 0 2.410684 9.471022 -0.001184 4 8 0 1.072948 8.393523 4.469855 5 7 0 1.117488 11.168658 5.085039 6 7 0 2.150378 10.905478 5.917344 7 7 0 2.702062 12.547850 4.464135 8 7 0 -0.511237 7.358186 6.486015 9 7 0 3.789715 4.282832 11.979236 10 6 0 3.071451 11.757100 5.506391 11 6 0 1.466653 12.143124 4.227375 12 6 0 -0.105032 10.395887 5.144846 13 6 0 -0.064647 9.168931 4.192788 14 6 0 -1.365148 8.319003 4.371667 15 6 0 -1.373331 7.103736 3.433111 16 6 0 -1.499166 7.858968 5.799906 17 6 0 -2.209235 7.235608 8.040192 18 6 0 -0.890862 7.007273 7.765152 19 6 0 2.997998 4.745196 11.268884 20 6 0 0.109818 6.429452 8.681365 21 6 0 -0.108320 6.398991 10.064150 22 6 0 0.832943 5.844355 10.916376 23 6 0 2.017737 5.317043 10.389848 24 6 0 2.251559 5.349878 9.010808 25 6 0 1.300887 5.903335 8.167459 26 6 0 0.061748 9.652607 2.750768 27 6 0 1.187207 9.326166 1.996315 28 6 0 1.312163 9.800778 0.700845 29 6 0 0.351537 10.601351 0.105550 30 6 0 -0.777003 10.933170 0.846855 31 6 0 -0.900343 10.457887 2.141121 32 1 0 4.041757 11.814121 5.979061 33 1 0 0.798879 12.522120 3.467177 34 1 0 0.906239 7.947999 5.319975 35 1 0 -2.219981 8.956361 4.135388 36 1 0 -2.757720 7.021953 8.945414 37 1 0 -1.011566 6.826137 10.485625 38 1 0 0.658382 5.826250 11.985940 39 1 0 3.170449 4.941629 8.605856 40 1 0 1.475807 5.925170 7.098314 41 1 0 1.960803 8.706397 2.429164 42 1 0 0.483876 10.955187 -0.909600 43 1 0 -1.560581 11.556360 0.432873 44 1 0 -0.945991 11.045260 4.899802 45 1 0 -0.211066 10.061004 6.177031 46 1 0 -0.493770 6.482380 3.614141 47 1 0 -2.269611 6.501898 3.599656 48 1 0 -1.364831 7.426163 2.389543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903437 0.000000 3 F 8.727838 5.419675 0.000000 4 O 4.649559 4.244131 4.789648 0.000000 5 N 5.471310 3.867339 5.515795 2.842852 0.000000 6 N 5.991639 5.176733 6.095440 3.092895 1.352352 7 N 7.660141 5.277430 5.430547 4.462340 2.190563 8 N 2.553198 5.243470 7.421957 2.765224 4.374377 9 N 9.348972 12.643130 13.128195 8.981615 10.103730 10 C 7.267300 5.816204 5.999679 4.047477 2.083692 11 C 6.607581 3.972786 5.090386 3.778003 1.344280 12 C 4.096383 3.021095 5.802226 2.419238 1.447518 13 C 4.035582 2.884183 4.879336 1.404332 2.488466 14 C 2.848842 2.997915 5.891170 2.441210 3.846156 15 C 3.717737 3.809333 5.631802 2.953417 5.045457 16 C 1.733364 4.214926 7.179017 2.944580 4.279247 17 C 1.718080 6.317993 9.539625 4.986061 5.938762 18 C 2.539646 6.326388 8.791259 4.078875 5.341685 19 C 8.191772 11.531933 12.234901 7.952541 9.112471 20 C 3.986128 7.606818 9.483237 4.745736 6.033989 21 C 4.704431 8.679497 10.820984 6.055550 7.003133 22 C 6.078731 9.901806 11.611851 6.936389 7.901497 23 C 6.760743 10.171861 11.197477 6.738225 7.949393 24 C 6.292502 9.279619 9.910860 5.592241 7.110273 25 C 4.975480 7.966924 8.982581 4.463773 6.103980 26 C 5.264992 2.374032 3.622666 2.358618 2.976881 27 C 6.429279 3.622553 2.346887 2.645993 3.597201 28 C 7.599585 4.074940 1.344743 4.030264 4.596754 29 C 7.843161 3.614791 2.351408 4.943894 5.069894 30 C 6.923298 2.342274 3.608102 4.795650 4.648307 31 C 5.599445 1.354708 4.065252 3.684899 3.639161 32 H 8.067271 6.891040 6.626752 4.774099 3.125260 33 H 6.766910 3.347067 4.892509 4.257439 2.133272 34 H 4.128467 4.782013 5.735650 0.974160 3.236119 35 H 2.848577 2.275357 6.230502 3.357385 4.115190 36 H 2.454028 7.228696 10.618472 6.048624 6.864028 37 H 4.432448 8.683358 11.343737 6.556782 7.249599 38 H 6.777525 10.756114 12.650931 7.953256 8.739252 39 H 7.114963 9.724887 9.755705 5.781140 7.442223 40 H 4.914822 7.361290 7.990615 3.628203 5.628129 41 H 6.571699 4.511289 2.587205 2.247354 3.718546 42 H 8.877346 4.500956 2.596259 5.987292 6.031810 43 H 7.362507 2.555055 4.506439 5.765088 5.381915 44 H 4.131464 2.333012 6.145336 3.360458 2.075448 45 H 3.541349 3.867521 6.737358 2.709914 2.045580 46 H 4.208575 4.652404 5.517101 2.615209 5.169225 47 H 3.467348 4.385062 6.609607 3.938044 5.954616 48 H 4.613110 3.475175 4.914421 3.347574 5.237736 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471114 6.430078 0.000000 9 N 9.126522 11.223648 7.624400 0.000000 10 C 1.320045 1.359423 5.757235 9.913542 0.000000 11 C 2.203462 1.321398 5.648817 11.281497 2.088127 12 C 2.437891 3.601956 3.345349 9.962298 3.474717 13 C 3.300913 4.375546 2.955864 9.967891 4.273088 14 C 4.630108 5.868040 2.474429 10.036852 5.726388 15 C 5.748146 6.878242 3.182479 10.375491 6.760797 16 C 4.755437 6.435853 1.302894 8.885108 6.014326 17 C 6.081172 8.070250 2.305144 7.760307 7.399303 18 C 5.278214 7.382670 1.379655 6.862135 6.585042 19 C 8.204055 10.357297 6.482152 1.159826 9.076262 20 C 5.642562 7.870168 2.463294 5.387539 6.872813 21 C 6.527338 8.778775 3.726319 4.831186 7.719679 22 C 7.234702 9.490093 4.870996 3.508636 8.321022 23 C 7.159015 9.373737 5.079556 2.595314 8.150632 24 C 6.359595 8.525608 4.247461 3.509427 7.348854 25 C 5.550323 7.734823 2.868386 4.832178 6.669539 26 C 3.994905 4.276601 4.420945 11.309149 4.591368 27 C 4.335480 4.331762 5.187973 11.483335 4.666952 28 C 5.397668 4.862157 6.539054 12.797973 5.478646 29 C 6.091409 5.320816 7.209218 13.882693 6.156522 30 C 5.854928 5.272172 6.682160 13.748157 6.099241 31 C 4.875151 4.768821 5.351416 12.526630 5.365458 32 H 2.099227 2.151312 6.390783 9.632546 1.080816 33 H 3.231624 2.148649 6.123397 12.218270 3.147734 34 H 3.263651 5.011594 1.927892 8.129800 4.385447 35 H 5.106315 6.101915 3.316536 10.930886 6.141908 36 H 6.952726 8.968088 3.347892 7.718534 8.260008 37 H 6.892613 9.098757 4.065746 5.634853 8.110376 38 H 8.053103 10.292429 5.827865 3.491050 9.109470 39 H 6.620886 8.673398 4.887564 3.492449 7.487798 40 H 5.162674 7.232046 2.525231 5.645781 6.252336 41 H 4.127868 4.409913 4.938289 10.682544 4.473215 42 H 7.027578 6.027764 8.283947 14.885261 6.964449 43 H 6.653892 5.950146 7.440854 14.657707 6.872888 44 H 3.262274 3.969366 4.037276 10.875465 4.124864 45 H 2.521307 4.195799 2.736933 9.113677 3.755185 46 H 5.644471 6.908383 3.002499 9.651998 6.641843 47 H 6.655787 7.875175 3.486570 10.576249 7.731735 48 H 6.075171 6.861139 4.185012 11.331906 6.939190 11 12 13 14 15 11 C 0.000000 12 C 2.522853 0.000000 13 C 3.345429 1.553533 0.000000 14 C 4.760653 2.549342 1.563867 0.000000 15 C 5.838818 3.921336 2.560233 1.535522 0.000000 16 C 5.442695 2.967940 2.521245 1.506472 2.487554 17 C 7.220349 4.774732 4.810355 3.917181 4.684157 18 C 6.667136 4.355024 4.256428 3.668967 4.359892 19 C 10.327498 8.891735 8.889341 8.909588 9.277423 20 C 7.370554 5.318433 5.261417 4.931473 5.495322 21 C 8.339278 6.338355 6.492101 6.137624 6.787312 22 C 9.209713 7.409912 7.554145 7.334078 7.902717 23 C 9.212771 7.603345 7.587946 7.528225 7.942784 24 C 8.345388 6.779483 6.569879 6.589227 6.879430 25 C 7.381511 5.594267 5.322294 5.229841 5.568345 26 C 3.218198 2.512347 1.526218 2.538079 3.003629 27 C 3.604298 3.567552 2.533053 3.629214 3.682382 28 C 4.236373 4.702312 3.806376 4.778973 4.685209 29 C 4.539822 5.064106 4.350925 5.133797 5.126513 30 C 4.233898 4.383257 3.849059 4.427650 4.659280 31 C 3.577030 3.107849 2.563032 3.125093 3.625367 32 H 3.131742 4.461296 5.200996 6.635826 7.615298 33 H 1.080491 2.855257 3.537804 4.813243 5.837682 34 H 4.371145 2.654335 1.924538 2.489203 3.077251 35 H 4.873929 2.750317 2.166551 1.092150 2.154583 36 H 8.144422 5.732757 5.869379 4.953863 5.684075 37 H 8.577740 6.487591 6.781234 6.303503 7.067241 38 H 10.037506 8.262261 8.510553 8.263513 8.883170 39 H 8.598578 7.242672 6.914557 7.064464 7.216505 40 H 6.848746 5.128586 4.619207 4.608261 4.789606 41 H 3.910094 3.807490 2.725208 3.871091 3.833130 42 H 5.363352 6.108677 5.433778 6.185478 6.094426 43 H 4.889445 5.066360 4.698360 5.102232 5.372369 44 H 2.734651 1.090387 2.190261 2.808398 4.227223 45 H 3.309248 1.090319 2.180471 2.761488 4.198261 46 H 6.021904 4.220155 2.781463 2.169407 1.092009 47 H 6.795375 4.715523 3.510945 2.171617 1.092366 48 H 5.800400 4.242410 2.824785 2.173932 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431391 0.000000 18 C 2.226569 1.365976 0.000000 19 C 7.734972 6.613765 5.702313 0.000000 20 C 3.596547 2.537518 1.474681 4.227714 0.000000 21 C 4.716966 3.034827 2.503552 3.719629 1.400217 22 C 5.972911 4.411674 3.775460 2.453544 2.420851 23 C 6.316451 5.202794 4.266832 1.435488 2.792226 24 C 5.538354 4.939307 3.764762 2.453919 2.420965 25 C 4.155732 3.756609 2.486825 3.720257 1.399838 26 C 3.866631 6.243177 5.748853 10.259755 6.750039 27 C 4.882271 7.241181 6.555541 10.499752 7.364891 28 C 6.137965 8.535007 7.909577 11.835726 8.746437 29 C 6.585700 8.991347 8.551634 12.880929 9.539799 30 C 5.874091 8.213851 7.955405 12.694895 9.080169 31 C 4.527657 6.848016 6.598223 11.451985 7.747484 32 H 6.810078 8.017852 7.115240 8.890521 7.194251 33 H 5.698036 7.609758 7.193146 11.233134 8.048798 34 H 2.454431 4.196816 3.177016 7.072689 3.773488 35 H 2.120015 4.267153 4.329051 9.790198 5.699047 36 H 3.489810 1.079773 2.208708 6.611386 2.939992 37 H 4.822910 2.753583 2.729167 4.584802 2.161068 38 H 6.859590 5.077247 4.648658 2.675192 3.403673 39 H 6.179767 5.875655 4.633348 2.675826 3.403936 40 H 3.778347 4.022924 2.686400 4.593807 2.150878 41 H 4.904225 7.143954 6.284249 9.742051 6.906565 42 H 7.650914 10.059169 9.629499 13.899650 10.611729 43 H 6.517631 8.772739 8.654769 13.586454 9.854594 44 H 3.356881 5.096203 4.951627 9.788313 6.059755 45 H 2.578835 3.930256 3.508493 8.030123 4.422988 46 H 2.771891 4.806257 4.202866 8.591004 5.103320 47 H 2.697466 4.501148 4.416753 9.468409 5.611657 48 H 3.440340 5.716570 5.412697 10.250101 6.538735 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407656 1.399652 0.000000 24 C 2.789121 2.426554 1.399107 0.000000 25 C 2.414328 2.789085 2.407618 1.386120 0.000000 26 C 8.006279 9.042935 8.998809 7.905496 6.703212 27 C 8.679672 9.582066 9.338857 8.133071 7.057742 28 C 10.062873 10.965400 10.699462 9.473567 8.422619 29 C 10.818734 11.820943 11.681905 10.511502 9.379072 30 C 10.293904 11.396632 11.420165 10.343862 9.121848 31 C 8.937356 10.064495 10.148151 9.122437 7.868044 32 H 7.952027 8.385205 8.109484 7.360893 6.873052 33 H 9.046313 10.004212 10.065889 9.180587 8.133448 34 H 5.092736 5.979163 5.819018 4.709817 3.527686 35 H 6.793340 8.061434 8.385771 7.534660 6.162392 36 H 2.942613 4.261958 5.272390 5.281381 4.281216 37 H 1.084411 2.133460 3.385737 3.873294 3.401896 38 H 2.146891 1.083866 2.157463 3.408306 3.872925 39 H 3.873093 3.408423 2.156921 1.083980 2.147634 40 H 3.395607 3.872648 3.390826 2.142519 1.083579 41 H 8.240049 9.027520 8.652367 7.393836 6.420334 42 H 11.896756 12.887829 12.720807 11.530772 10.420255 43 H 11.021298 12.176197 12.283110 11.253169 9.998425 44 H 6.997143 8.149428 8.469756 7.717647 6.493492 45 H 5.341404 6.428956 6.724623 6.024079 4.851188 46 H 6.462054 7.449152 7.319554 6.159822 4.928366 47 H 6.816997 7.974496 8.117385 7.144837 5.828512 48 H 7.844329 8.946464 8.938403 7.824986 6.542888 26 27 28 29 30 26 C 0.000000 27 C 1.393708 0.000000 28 C 2.405758 1.385320 0.000000 29 C 2.825113 2.428874 1.384952 0.000000 30 C 2.442996 2.786008 2.380807 1.390410 0.000000 31 C 1.394906 2.378997 2.720545 2.394020 1.384280 32 H 5.561879 5.495511 6.274057 7.041780 7.094791 33 H 3.048066 3.539541 3.914301 3.897435 3.445904 34 H 3.196823 3.609017 4.993388 5.876920 5.635011 35 H 2.758300 4.039966 4.998516 5.055521 4.099318 36 H 7.296806 8.316359 9.605140 10.031089 9.209100 37 H 8.304755 9.118834 10.487617 11.129072 10.479916 38 H 10.014259 10.598192 11.982390 12.807786 12.337754 39 H 8.132613 8.175784 9.463284 10.594051 10.568020 40 H 5.898687 6.138441 7.481626 8.487013 8.320815 41 H 2.145962 1.081630 2.146040 3.402905 3.867532 42 H 3.908094 3.404809 2.147616 1.083164 2.162275 43 H 3.410111 3.868909 3.377356 2.162263 1.083393 44 H 2.751975 3.991999 4.927396 4.986530 4.058017 45 H 3.461285 4.469177 5.690040 6.121387 5.430630 46 H 3.332319 3.678338 4.770791 5.476374 5.248583 47 H 4.010338 4.743078 5.666994 5.990384 5.426045 48 H 2.668832 3.205861 3.956866 4.271341 3.876148 31 32 33 34 35 31 C 0.000000 32 H 6.402617 0.000000 33 H 2.984432 4.162581 0.000000 34 H 4.434906 5.021232 4.936291 0.000000 35 H 2.823673 7.125677 4.719603 3.491889 0.000000 36 H 7.845629 8.831591 8.538870 5.236980 5.212240 37 H 9.101249 8.409826 9.218489 5.623210 6.806146 38 H 10.991003 9.131507 10.836223 6.999882 8.928254 39 H 9.423017 7.408803 9.460137 4.996191 8.072167 40 H 7.124983 6.520473 7.560630 2.752950 5.623691 41 H 3.367023 5.156558 4.121563 3.169237 4.522459 42 H 3.386778 7.800636 4.659472 6.930308 6.062842 43 H 2.135572 7.887511 3.963173 6.556617 4.572026 44 H 2.820888 5.160773 2.697795 3.633226 2.563372 45 H 4.113537 4.604249 3.797418 2.539234 3.069899 46 H 4.259078 7.388593 6.178268 2.649138 3.061386 47 H 4.433066 8.585723 6.758421 3.890595 2.512740 48 H 3.077144 7.833901 5.640187 3.743996 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336589 0.000000 38 H 4.726971 2.457528 0.000000 39 H 6.291759 4.957232 4.303254 0.000000 40 H 4.747364 4.297981 4.956496 2.472215 0.000000 41 H 8.219692 8.790730 10.065959 7.334047 5.456318 42 H 11.095024 12.212148 13.879171 11.572573 9.508506 43 H 9.718916 11.123590 13.085538 11.529742 9.238942 44 H 5.986346 7.000480 8.945694 8.242222 6.075680 45 H 4.835827 5.446940 7.241029 6.598623 4.560639 46 H 5.817137 6.899534 8.476141 6.381037 4.040938 47 H 5.393128 7.007451 8.908389 7.555841 5.157653 48 H 6.714385 8.125969 9.936999 8.086052 5.700416 41 42 43 44 45 41 H 0.000000 42 H 4.287856 0.000000 43 H 4.950516 2.518620 0.000000 44 H 4.474795 5.983459 4.537884 0.000000 45 H 4.538555 7.176548 6.087087 1.772058 0.000000 46 H 3.517862 6.436305 6.083077 4.762069 4.410768 47 H 4.911850 6.909911 6.006565 4.907595 4.852598 48 H 3.563764 5.172627 4.574429 4.424329 4.755905 46 47 48 46 H 0.000000 47 H 1.776008 0.000000 48 H 1.774575 1.771233 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319465 0.0729786 0.0655451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5011453338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4586891772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000120 -0.000059 0.000055 Rot= 1.000000 0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3655 3515. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680110 A.U. after 5 cycles NFock= 5 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 -0.000006271 0.000005329 0.000005736 2 9 0.000000147 0.000000339 0.000005716 3 9 -0.000002852 0.000000110 0.000004618 4 8 -0.000001679 0.000011720 -0.000009239 5 7 0.000033551 0.000014120 0.000004334 6 7 -0.000007010 0.000009039 -0.000009012 7 7 -0.000007175 0.000011399 -0.000005205 8 7 -0.000006824 0.000003431 0.000010180 9 7 0.000007154 -0.000005812 0.000005406 10 6 -0.000001043 -0.000021647 0.000011505 11 6 -0.000005761 -0.000011883 -0.000002778 12 6 0.000002899 0.000000347 0.000003196 13 6 -0.000012090 -0.000012165 -0.000013473 14 6 -0.000009210 0.000003961 0.000004929 15 6 -0.000009822 0.000012422 0.000008263 16 6 0.000004096 -0.000006752 -0.000000115 17 6 -0.000007232 0.000005696 -0.000007050 18 6 0.000011761 -0.000003926 -0.000013195 19 6 -0.000009605 0.000001329 -0.000017563 20 6 0.000012141 0.000001416 -0.000002200 21 6 0.000002946 0.000000708 -0.000008357 22 6 -0.000009554 0.000001231 0.000009039 23 6 0.000003165 -0.000002021 0.000006726 24 6 0.000008060 -0.000005546 -0.000006447 25 6 -0.000013711 0.000004862 -0.000003373 26 6 -0.000030306 0.000010773 0.000006268 27 6 0.000005319 0.000001018 -0.000009495 28 6 0.000010509 -0.000001284 -0.000015428 29 6 -0.000017160 0.000002338 -0.000000441 30 6 0.000009467 0.000002070 -0.000012176 31 6 0.000018288 -0.000010502 0.000014803 32 1 0.000006460 -0.000001139 -0.000002980 33 1 0.000006054 -0.000001398 0.000005392 34 1 -0.000000756 -0.000006823 0.000010699 35 1 0.000008958 -0.000001964 -0.000000870 36 1 0.000000456 0.000001008 -0.000000053 37 1 0.000002036 -0.000002524 0.000003630 38 1 0.000002515 -0.000002884 0.000000506 39 1 0.000000928 -0.000004646 0.000001114 40 1 -0.000000929 -0.000003165 0.000007823 41 1 0.000001918 -0.000000155 0.000000581 42 1 0.000001783 0.000000875 0.000002713 43 1 0.000000538 0.000001365 0.000002681 44 1 -0.000001318 -0.000000300 0.000002722 45 1 -0.000002628 0.000003555 0.000005864 46 1 0.000002811 -0.000003117 0.000000418 47 1 0.000001363 0.000001323 -0.000003488 48 1 -0.000002388 -0.000002130 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033551 RMS 0.000008033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023934 RMS 0.000004274 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 DE= 8.86D-09 DEPred=-1.40D-09 R=-6.32D+00 Trust test=-6.32D+00 RLast= 7.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00016 0.00083 0.00273 0.00357 Eigenvalues --- 0.00437 0.00535 0.00736 0.00771 0.00965 Eigenvalues --- 0.01057 0.01381 0.01559 0.01660 0.01735 Eigenvalues --- 0.01811 0.01852 0.01902 0.01949 0.02008 Eigenvalues --- 0.02075 0.02119 0.02167 0.02227 0.02236 Eigenvalues --- 0.02252 0.02287 0.02430 0.02593 0.02634 Eigenvalues --- 0.02751 0.03152 0.03214 0.03439 0.03695 Eigenvalues --- 0.03995 0.04300 0.04580 0.04893 0.05097 Eigenvalues --- 0.05226 0.05482 0.05581 0.06011 0.06463 Eigenvalues --- 0.06940 0.07298 0.07759 0.08455 0.08744 Eigenvalues --- 0.10937 0.11648 0.12400 0.12756 0.13424 Eigenvalues --- 0.13703 0.14147 0.14833 0.14966 0.15244 Eigenvalues --- 0.15291 0.15541 0.15604 0.15908 0.16076 Eigenvalues --- 0.16345 0.16536 0.17309 0.17507 0.18023 Eigenvalues --- 0.18923 0.19881 0.20189 0.20967 0.21218 Eigenvalues --- 0.21594 0.22071 0.22496 0.22981 0.23222 Eigenvalues --- 0.23361 0.24119 0.24238 0.24998 0.25898 Eigenvalues --- 0.26892 0.27011 0.27585 0.28223 0.29652 Eigenvalues --- 0.30429 0.31141 0.31484 0.32536 0.33049 Eigenvalues --- 0.33705 0.34175 0.34371 0.34581 0.34771 Eigenvalues --- 0.34999 0.35312 0.35468 0.35538 0.35633 Eigenvalues --- 0.35663 0.35794 0.35847 0.36014 0.36337 Eigenvalues --- 0.36693 0.37107 0.37163 0.38170 0.38688 Eigenvalues --- 0.39999 0.40926 0.41016 0.42827 0.43416 Eigenvalues --- 0.44169 0.44781 0.45655 0.46429 0.46642 Eigenvalues --- 0.46929 0.47886 0.48457 0.48687 0.49234 Eigenvalues --- 0.50167 0.50658 0.51382 0.52800 0.58055 Eigenvalues --- 0.61333 0.64219 1.27144 Eigenvalue 1 is 1.06D-10 Eigenvector: D14 D16 D64 D68 D73 1 0.26948 0.26533 -0.25789 -0.24870 -0.23077 D15 D17 D19 D66 D74 1 0.22194 0.21567 0.21152 -0.20569 -0.18119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 215 214 213 212 211 RFO step: Lambda=-8.25841491D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00249 0.01000 0.19059 0.03492 0.76200 Iteration 1 RMS(Cart)= 0.00010038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27558 0.00000 0.00002 0.00000 0.00001 3.27559 R2 3.24670 0.00000 -0.00002 0.00000 -0.00002 3.24668 R3 2.56003 0.00000 0.00001 0.00000 0.00001 2.56004 R4 2.54120 0.00000 -0.00002 0.00000 -0.00002 2.54118 R5 2.65380 0.00000 -0.00001 0.00000 -0.00001 2.65380 R6 1.84090 0.00001 0.00002 0.00000 0.00002 1.84092 R7 2.55558 -0.00001 -0.00004 0.00000 -0.00004 2.55553 R8 2.54032 -0.00001 -0.00002 0.00000 -0.00002 2.54030 R9 2.73541 0.00001 0.00003 0.00000 0.00003 2.73545 R10 2.49452 -0.00001 -0.00002 0.00000 -0.00002 2.49451 R11 2.56894 0.00001 0.00004 0.00000 0.00004 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60717 -0.00001 -0.00003 0.00000 -0.00003 2.60714 R15 2.19175 0.00001 0.00001 0.00000 0.00001 2.19176 R16 2.04245 0.00000 0.00001 0.00000 0.00001 2.04245 R17 2.04183 -0.00001 -0.00002 0.00000 -0.00002 2.04181 R18 2.93575 0.00001 0.00005 0.00000 0.00005 2.93581 R19 2.06053 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06040 0.00000 0.00001 0.00000 0.00001 2.06042 R21 2.95528 0.00000 -0.00001 0.00000 -0.00001 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90172 0.00000 -0.00002 0.00000 -0.00001 2.90170 R24 2.84682 0.00000 -0.00001 0.00000 -0.00001 2.84680 R25 2.06386 -0.00001 -0.00003 0.00000 -0.00003 2.06384 R26 2.06360 0.00001 0.00002 0.00000 0.00002 2.06362 R27 2.06427 0.00000 -0.00001 0.00000 -0.00001 2.06427 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58132 0.00001 0.00002 0.00000 0.00002 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00001 0.00002 0.00000 0.00002 2.78676 R32 2.71268 -0.00001 -0.00002 0.00000 -0.00002 2.71266 R33 2.64603 0.00000 0.00001 0.00000 0.00001 2.64603 R34 2.64531 -0.00001 -0.00002 0.00000 -0.00002 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64496 0.00001 0.00002 0.00000 0.00002 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00001 0.00000 0.00001 2.64394 R40 2.61939 0.00001 0.00002 0.00000 0.00002 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04767 -0.00001 -0.00002 0.00000 -0.00002 2.04765 R43 2.63373 0.00002 0.00005 0.00000 0.00005 2.63378 R44 2.63599 -0.00002 -0.00006 0.00000 -0.00006 2.63593 R45 2.61788 0.00001 0.00001 0.00000 0.00001 2.61788 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61718 0.00000 0.00002 0.00000 0.00002 2.61720 R48 2.62749 -0.00001 -0.00003 0.00000 -0.00003 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61591 0.00001 0.00003 0.00000 0.00003 2.61594 R51 2.04732 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56329 -0.00001 -0.00002 0.00000 -0.00001 1.56328 A2 1.86092 0.00000 0.00001 0.00001 0.00002 1.86094 A3 1.91277 0.00001 0.00002 0.00000 0.00002 1.91280 A4 2.11266 0.00000 0.00002 0.00000 0.00001 2.11267 A5 2.25586 -0.00001 -0.00004 0.00000 -0.00004 2.25582 A6 1.78828 0.00000 0.00000 0.00000 0.00001 1.78829 A7 1.78570 0.00000 -0.00001 0.00000 -0.00001 1.78569 A8 1.95774 0.00000 0.00001 0.00000 0.00001 1.95774 A9 2.00905 0.00000 -0.00001 0.00000 -0.00002 2.00903 A10 2.12269 0.00001 0.00004 0.00000 0.00004 2.12274 A11 2.15142 0.00000 -0.00003 0.00000 -0.00003 2.15140 A12 1.92896 0.00000 -0.00001 0.00000 -0.00001 1.92895 A13 2.14435 0.00000 0.00001 0.00000 0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00001 -0.00001 0.00000 1.95450 A16 1.90090 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86003 0.00000 0.00001 0.00000 0.00001 1.86004 A18 1.93123 0.00000 -0.00001 0.00000 -0.00001 1.93122 A19 1.91783 0.00000 0.00004 0.00001 0.00005 1.91788 A20 1.89722 0.00000 -0.00005 0.00000 -0.00004 1.89718 A21 1.91371 -0.00001 -0.00004 0.00000 -0.00004 1.91366 A22 1.92942 0.00000 0.00001 0.00000 0.00001 1.92944 A23 1.86953 0.00000 0.00000 0.00000 0.00000 1.86953 A24 1.91507 0.00000 0.00002 0.00000 0.00002 1.91509 A25 1.90804 0.00000 0.00001 0.00000 0.00000 1.90804 A26 1.92749 0.00000 0.00001 0.00000 0.00001 1.92750 A27 1.94405 0.00000 -0.00002 0.00000 -0.00002 1.94403 A28 1.92664 0.00000 0.00001 0.00000 0.00001 1.92665 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91488 0.00000 -0.00001 0.00000 -0.00001 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88987 0.00000 0.00004 0.00000 0.00005 1.88992 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92540 0.00001 0.00004 0.00000 0.00004 1.92545 A35 1.92870 0.00000 0.00004 0.00000 0.00004 1.92874 A36 1.89875 0.00000 -0.00002 0.00000 -0.00002 1.89873 A37 1.89661 0.00000 -0.00003 0.00000 -0.00003 1.89658 A38 1.89092 0.00000 -0.00003 0.00000 -0.00004 1.89088 A39 1.98474 0.00000 0.00001 0.00000 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0.02704 D103 0.00178 0.00000 -0.00007 0.00000 -0.00007 0.00171 D104 3.13840 0.00000 -0.00009 0.00000 -0.00009 3.13831 D105 -0.02234 0.00000 0.00004 0.00000 0.00004 -0.02230 D106 3.10850 0.00000 0.00007 0.00000 0.00007 3.10857 D107 -3.13286 0.00000 0.00006 0.00000 0.00006 -3.13280 D108 -0.00202 0.00000 0.00009 0.00000 0.00009 -0.00193 D109 3.13928 0.00000 -0.00003 0.00000 -0.00003 3.13925 D110 -0.00037 0.00000 -0.00001 0.00000 -0.00001 -0.00037 D111 0.00269 0.00000 -0.00001 0.00000 -0.00001 0.00268 D112 -3.13695 0.00000 0.00001 0.00000 0.00001 -3.13694 D113 -3.14055 0.00000 0.00009 0.00000 0.00009 -3.14047 D114 0.00055 0.00000 -0.00002 0.00000 -0.00001 0.00053 D115 -0.00092 0.00000 0.00006 0.00000 0.00007 -0.00085 D116 3.14018 0.00000 -0.00004 0.00000 -0.00003 3.14015 D117 0.00072 0.00000 -0.00005 0.00000 -0.00005 0.00067 D118 3.14122 0.00000 -0.00006 0.00000 -0.00006 3.14117 D119 -3.14038 0.00000 0.00006 0.00000 0.00005 -3.14032 D120 0.00013 0.00000 0.00005 0.00000 0.00004 0.00017 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00077 0.00000 -0.00003 0.00000 -0.00003 0.00074 D123 -0.00873 0.00000 0.00001 0.00000 0.00001 -0.00872 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-1.008185D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992869 7.927251 6.676615 2 9 0 -2.008230 10.811956 2.835788 3 9 0 2.410645 9.471212 -0.001266 4 8 0 1.072965 8.393579 4.469791 5 7 0 1.117557 11.168645 5.085058 6 7 0 2.150429 10.905438 5.917341 7 7 0 2.702092 12.547870 4.464193 8 7 0 -0.511190 7.358219 6.485997 9 7 0 3.789612 4.282763 11.979341 10 6 0 3.071509 11.757054 5.506415 11 6 0 1.466696 12.143123 4.227417 12 6 0 -0.105005 10.395905 5.144851 13 6 0 -0.064658 9.168948 4.192748 14 6 0 -1.365131 8.318995 4.371650 15 6 0 -1.373248 7.103712 3.433126 16 6 0 -1.499131 7.858967 5.799884 17 6 0 -2.209183 7.235621 8.040158 18 6 0 -0.890795 7.007297 7.765120 19 6 0 2.997900 4.745116 11.268970 20 6 0 0.109876 6.429497 8.681372 21 6 0 -0.108302 6.399072 10.064154 22 6 0 0.832884 5.844391 10.916437 23 6 0 2.017667 5.317000 10.389940 24 6 0 2.251528 5.349768 9.010901 25 6 0 1.300904 5.903272 8.167515 26 6 0 0.061705 9.652649 2.750729 27 6 0 1.187192 9.326292 1.996230 28 6 0 1.312093 9.800872 0.700740 29 6 0 0.351363 10.601342 0.105449 30 6 0 -0.777138 10.933125 0.846800 31 6 0 -0.900398 10.457877 2.141104 32 1 0 4.041844 11.814055 5.979035 33 1 0 0.798909 12.522147 3.467259 34 1 0 0.906302 7.948043 5.319928 35 1 0 -2.219954 8.956325 4.135326 36 1 0 -2.757664 7.021939 8.945375 37 1 0 -1.011542 6.826241 10.485617 38 1 0 0.658297 5.826288 11.985997 39 1 0 3.170397 4.941409 8.606008 40 1 0 1.475848 5.925023 7.098383 41 1 0 1.960866 8.706618 2.429085 42 1 0 0.483669 10.955184 -0.909701 43 1 0 -1.560769 11.556271 0.432857 44 1 0 -0.945945 11.045308 4.899813 45 1 0 -0.211084 10.061049 6.177047 46 1 0 -0.493684 6.482363 3.614229 47 1 0 -2.269517 6.501844 3.599598 48 1 0 -1.364678 7.426073 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903365 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649574 4.244087 4.789680 0.000000 5 N 5.471315 3.867426 5.515800 2.842804 0.000000 6 N 5.991629 5.176790 6.095459 3.092857 1.352331 7 N 7.660124 5.277521 5.430570 4.462311 2.190545 8 N 2.553207 5.243420 7.422024 2.765249 4.374333 9 N 9.348970 12.643175 13.128461 8.981777 10.103780 10 C 7.267285 5.816287 5.999697 4.047435 2.083673 11 C 6.607561 3.972876 5.090375 3.777943 1.344267 12 C 4.096378 3.021115 5.802248 2.419220 1.447536 13 C 4.035570 2.884144 4.879369 1.404328 2.488501 14 C 2.848834 2.997883 5.891221 2.441210 3.846192 15 C 3.717742 3.809343 5.631870 2.953369 5.045460 16 C 1.733370 4.214877 7.179069 2.944594 4.279252 17 C 1.718070 6.317913 9.539664 4.986068 5.938728 18 C 2.539660 6.326326 8.791310 4.078887 5.341631 19 C 8.191765 11.531974 12.235157 7.952703 9.112529 20 C 3.986144 7.606784 9.483342 4.745795 6.033938 21 C 4.704411 8.679433 10.821083 6.055605 7.003068 22 C 6.078716 9.901794 11.612037 6.936515 7.901500 23 C 6.760744 10.171902 11.197726 6.738394 7.949447 24 C 6.292536 9.279712 9.911144 5.592448 7.110377 25 C 4.975516 7.966986 8.982801 4.463939 6.104041 26 C 5.264978 2.373996 3.622695 2.358618 2.976938 27 C 6.429325 3.622537 2.346877 2.646036 3.597217 28 C 7.599621 4.074955 1.344733 4.030311 4.596835 29 C 7.843142 3.614801 2.351430 4.943926 5.070049 30 C 6.923256 2.342294 3.608098 4.795648 4.648459 31 C 5.599407 1.354714 4.065251 3.684870 3.639257 32 H 8.067283 6.891125 6.626743 4.774067 3.125253 33 H 6.766876 3.347168 4.892501 4.257376 2.133255 34 H 4.128507 4.781992 5.735696 0.974172 3.236058 35 H 2.848603 2.275301 6.230486 3.357359 4.115255 36 H 2.454014 7.228619 10.618510 6.048633 6.864005 37 H 4.432423 8.683271 11.343807 6.556819 7.249522 38 H 6.777506 10.756094 12.651113 7.953381 8.739259 39 H 7.115031 9.725067 9.756101 5.781435 7.442426 40 H 4.914899 7.361429 7.990890 3.628440 5.628270 41 H 6.571789 4.511272 2.587183 2.247408 3.718459 42 H 8.877324 4.500973 2.596278 5.987322 6.031958 43 H 7.362419 2.555055 4.506446 5.765068 5.382068 44 H 4.131489 2.333045 6.145328 3.360444 2.075468 45 H 3.541326 3.867506 6.737427 2.709974 2.045604 46 H 4.208543 4.652440 5.517260 2.615172 5.169205 47 H 3.467428 4.385059 6.609636 3.938030 5.954653 48 H 4.613159 3.475271 4.914427 3.347482 5.237765 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 4.471057 6.430034 0.000000 9 N 9.126587 11.223731 7.624445 0.000000 10 C 1.320036 1.359443 5.757174 9.913599 0.000000 11 C 2.203451 1.321396 5.648762 11.281556 2.088136 12 C 2.437898 3.601950 3.345324 9.962369 3.474722 13 C 3.300944 4.375580 2.955862 9.968011 4.273120 14 C 4.630120 5.868070 2.474422 10.036907 5.726405 15 C 5.748108 6.878252 3.182442 10.375484 6.760768 16 C 4.755426 6.435849 1.302892 8.885141 6.014312 17 C 6.081129 8.070200 2.305131 7.760288 7.399250 18 C 5.278147 7.382608 1.379639 6.862139 6.584966 19 C 8.204127 10.357386 6.482195 1.159830 9.076327 20 C 5.642497 7.870112 2.463315 5.387534 6.872734 21 C 6.527271 8.778701 3.726325 4.831194 7.719595 22 C 7.234714 9.490101 4.871038 3.508658 8.321019 23 C 7.159078 9.373814 5.079612 2.595309 8.150686 24 C 6.359702 8.525739 4.247544 3.509393 7.348952 25 C 5.550373 7.734895 2.868459 4.832156 6.669577 26 C 3.994957 4.276670 4.420954 11.309298 4.591431 27 C 4.335509 4.331780 5.188045 11.483565 4.666974 28 C 5.397759 4.862270 6.539121 12.798221 5.478750 29 C 6.091568 5.321047 7.209246 13.882914 6.156728 30 C 5.855066 5.272378 6.682156 13.748308 6.099422 31 C 4.875225 4.768935 5.351397 12.526736 5.365559 32 H 2.099248 2.151317 6.390744 9.632634 1.080819 33 H 3.231603 2.148638 6.123339 12.218317 3.147735 34 H 3.263578 5.011542 1.927924 8.129915 4.385369 35 H 5.106355 6.101957 3.316544 10.930948 6.141949 36 H 6.952693 8.968046 3.347876 7.718475 8.259964 37 H 6.892536 9.098662 4.065749 5.634853 8.110281 38 H 8.053124 10.292438 5.827908 3.491082 9.109475 39 H 6.621096 8.673649 4.887689 3.492365 7.488008 40 H 5.162795 7.232201 2.525349 5.645730 6.252445 41 H 4.127792 4.409795 4.938397 10.682798 4.473102 42 H 7.027735 6.028000 8.283975 14.885491 6.964658 43 H 6.654032 5.950371 7.440817 14.657823 6.873085 44 H 3.262278 3.969336 4.037278 10.875534 4.124861 45 H 2.521346 4.195800 2.736933 9.113769 3.755209 46 H 5.644400 6.908386 3.002412 9.651940 6.641786 47 H 6.655787 7.875204 3.486601 10.576268 7.731735 48 H 6.075144 6.861168 4.184978 11.331879 6.939170 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345439 1.553561 0.000000 14 C 4.760673 2.549375 1.563859 0.000000 15 C 5.838822 3.921349 2.560202 1.535515 0.000000 16 C 5.442681 2.967947 2.521240 1.506464 2.487529 17 C 7.220294 4.774700 4.810333 3.917151 4.684115 18 C 6.667069 4.354990 4.256416 3.668948 4.359842 19 C 10.327563 8.891809 8.889458 8.909639 9.277411 20 C 7.370495 5.318415 5.261445 4.931485 5.495298 21 C 8.339199 6.338314 6.492113 6.137616 6.787278 22 C 9.209708 7.409934 7.554221 7.334110 7.902711 23 C 9.212828 7.603418 7.588068 7.528287 7.942789 24 C 8.345499 6.779608 6.570042 6.589323 6.879454 25 C 7.381572 5.594357 5.322422 5.229919 5.568355 26 C 3.218240 2.512378 1.526221 2.538086 3.003637 27 C 3.604283 3.567584 2.533096 3.629273 3.682443 28 C 4.236448 4.702378 3.806428 4.779024 4.685261 29 C 4.540009 5.064193 4.350958 5.133803 5.126513 30 C 4.234083 4.383333 3.849066 4.427638 4.659274 31 C 3.577134 3.107891 2.563013 3.125080 3.625373 32 H 3.131747 4.461319 5.201036 6.635851 7.615262 33 H 1.080481 2.855220 3.537799 4.813261 5.837711 34 H 4.371078 2.654322 1.924555 2.489226 3.077217 35 H 4.873966 2.750371 2.166519 1.092136 2.154570 36 H 8.144377 5.732733 5.869361 4.953833 5.684029 37 H 8.577643 6.487533 6.781229 6.303485 7.067209 38 H 10.037503 8.262281 8.510627 8.263541 8.883163 39 H 8.598799 7.242885 6.914806 7.064622 7.216576 40 H 6.848890 5.128759 4.619408 4.608398 4.789652 41 H 3.909958 3.807479 2.725253 3.871184 3.833240 42 H 5.363537 6.108759 5.433809 6.185485 6.094434 43 H 4.889645 5.066418 4.698344 5.102188 5.372342 44 H 2.734620 1.090389 2.190282 2.808462 4.227286 45 H 3.309234 1.090325 2.180534 2.761528 4.198282 46 H 6.021901 4.220153 2.781454 2.169407 1.092019 47 H 6.795401 4.715573 3.510936 2.171639 1.092362 48 H 5.800435 4.242458 2.824755 2.173957 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431370 0.000000 18 C 2.226559 1.365988 0.000000 19 C 7.735002 6.613740 5.702313 0.000000 20 C 3.596562 2.537523 1.474691 4.227705 0.000000 21 C 4.716959 3.034811 2.503556 3.719629 1.400220 22 C 5.972933 4.411652 3.775476 2.453564 2.420869 23 C 6.316492 5.202773 4.266841 1.435479 2.792225 24 C 5.538425 4.939304 3.764780 2.453885 2.420967 25 C 4.155793 3.756605 2.486833 3.720234 1.399825 26 C 3.866633 6.243157 5.748848 10.259899 6.750077 27 C 4.882331 7.241224 6.555597 10.499978 7.364995 28 C 6.138017 8.535043 7.909630 11.835966 8.746541 29 C 6.585707 8.991334 8.551647 12.881139 9.539867 30 C 5.874075 8.213810 7.955387 12.695038 9.080196 31 C 4.527635 6.847969 6.598192 11.452086 7.747489 32 H 6.810083 8.017832 7.115192 8.890620 7.194197 33 H 5.698015 7.609690 7.193071 11.233186 8.048734 34 H 2.454466 4.196837 3.177031 7.072808 3.773536 35 H 2.120031 4.267159 4.329061 9.790257 5.699078 36 H 3.489790 1.079773 2.208714 6.611318 2.939978 37 H 4.822899 2.753580 2.729187 4.584795 2.161084 38 H 6.859611 5.077234 4.648685 2.675220 3.403700 39 H 6.179884 5.875668 4.633386 2.675753 3.403950 40 H 3.778458 4.022942 2.686420 4.593758 2.150866 41 H 4.904323 7.144038 6.284340 9.742304 6.906702 42 H 7.650921 10.059154 9.629511 13.899868 10.611797 43 H 6.517579 8.772655 8.654716 13.586561 9.854586 44 H 3.356920 5.096200 4.951622 9.788386 6.059757 45 H 2.578853 3.930219 3.508473 8.030218 4.422989 46 H 2.771832 4.806161 4.202755 8.590939 5.103236 47 H 2.697506 4.501182 4.416778 9.468423 5.611699 48 H 3.440343 5.716555 5.412656 10.250072 6.538706 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407620 1.386129 0.000000 26 C 8.006301 9.043026 8.998954 7.905685 6.703358 27 C 8.679765 9.582236 9.339083 8.133336 7.057957 28 C 10.062967 10.965576 10.699698 9.473840 8.422835 29 C 10.818788 11.821079 11.682105 10.511742 9.379254 30 C 10.293911 11.396708 11.420302 10.344043 9.121981 31 C 8.937339 10.064540 10.148251 9.122583 7.868150 32 H 7.951978 8.385240 8.109568 7.361009 6.873104 33 H 9.046221 10.004191 10.065933 9.180691 8.133506 34 H 5.092781 5.979268 5.819152 4.709983 3.527825 35 H 6.793351 8.061477 8.385839 7.534761 6.162476 36 H 2.942576 4.261894 5.272322 5.281331 4.281175 37 H 1.084411 2.133435 3.385715 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873092 3.408434 2.156912 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240176 9.027725 8.652626 7.394134 6.420582 42 H 11.896810 12.887967 12.721012 11.531017 10.420438 43 H 11.021264 12.176231 12.283208 11.253316 9.998525 44 H 6.997113 8.149450 8.469829 7.717776 6.493593 45 H 5.341371 6.428989 6.724716 6.024231 4.851308 46 H 6.461965 7.449096 7.319509 6.159791 4.928317 47 H 6.817030 7.974538 8.117422 7.144881 5.828555 48 H 7.844297 8.946454 8.938396 7.824990 6.542882 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405805 1.385324 0.000000 29 C 2.825142 2.428871 1.384963 0.000000 30 C 2.442995 2.785982 2.380801 1.390395 0.000000 31 C 1.394875 2.378971 2.720555 2.394030 1.384297 32 H 5.561937 5.495520 6.274141 7.041970 7.094961 33 H 3.048098 3.539516 3.914374 3.897635 3.446117 34 H 3.196844 3.609077 4.993450 5.876968 5.635030 35 H 2.758250 4.039957 4.998500 5.055459 4.099251 36 H 7.296788 8.316403 9.605176 10.031075 9.209059 37 H 8.304753 9.118902 10.487684 11.129096 10.479896 38 H 10.014346 10.598358 11.982562 12.807918 12.337826 39 H 8.132898 8.176152 9.463664 10.594399 10.568301 40 H 5.898906 6.138723 7.481902 8.487258 8.321017 41 H 2.145983 1.081634 2.146038 3.402905 3.867509 42 H 3.908120 3.404801 2.147613 1.083161 2.162272 43 H 3.410092 3.868879 3.377354 2.162252 1.083391 44 H 2.751985 3.992002 4.927430 4.986586 4.058078 45 H 3.461338 4.469259 5.690141 6.121484 5.430696 46 H 3.332387 3.678478 4.770928 5.476461 5.248647 47 H 4.010330 4.743114 5.667001 5.990323 5.425987 48 H 2.668833 3.205864 3.956868 4.271321 3.876164 31 32 33 34 35 31 C 0.000000 32 H 6.402710 0.000000 33 H 2.984550 4.162576 0.000000 34 H 4.434902 5.021165 4.936228 0.000000 35 H 2.823616 7.125728 4.719633 3.491904 0.000000 36 H 7.845585 8.831584 8.538809 5.237002 5.212250 37 H 9.101210 8.409773 9.218374 5.623247 6.806152 38 H 10.991044 9.131557 10.836198 6.999987 8.928296 39 H 9.423256 7.409026 9.460353 4.996428 8.072325 40 H 7.125161 6.520581 7.560777 2.753160 5.623828 41 H 3.366998 5.156431 4.121433 3.169308 4.522485 42 H 3.386793 7.800830 4.659670 6.930353 6.062781 43 H 2.135572 7.887700 3.963407 6.556616 4.571928 44 H 2.820926 5.160788 2.697736 3.633232 2.563472 45 H 4.113570 4.604307 3.797373 2.539292 3.069950 46 H 4.259134 7.388523 6.178300 2.649073 3.061379 47 H 4.433045 8.585720 6.758461 3.890611 2.512755 48 H 3.077192 7.833861 5.640263 3.743929 2.474056 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726918 2.457520 0.000000 39 H 6.291716 4.957230 4.303253 0.000000 40 H 4.747339 4.297982 4.956501 2.472231 0.000000 41 H 8.219775 8.790832 10.066158 7.334448 5.456634 42 H 11.095007 12.212170 13.879304 11.572930 9.508751 43 H 9.718832 11.123525 13.085564 11.529992 9.239114 44 H 5.986351 7.000431 8.945712 8.242435 6.075863 45 H 4.835794 5.446879 7.241058 6.598863 4.560846 46 H 5.817033 6.899449 8.476083 6.381056 4.040917 47 H 5.393155 7.007495 8.908431 7.555909 5.157710 48 H 6.714370 8.125948 9.936992 8.086099 5.700438 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518629 0.000000 44 H 4.474765 5.983508 4.537928 0.000000 45 H 4.538620 7.176639 6.087122 1.772036 0.000000 46 H 3.518052 6.436403 6.083119 4.762115 4.410771 47 H 4.911952 6.909851 6.006480 4.907695 4.852662 48 H 3.563791 5.172617 4.574448 4.424443 4.755957 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729771 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4920832707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4496275545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000041 0.000036 -0.000035 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2416 618. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3675 3562. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000001263 0.000002479 0.000001882 2 9 0.000000886 0.000001853 0.000000900 3 9 -0.000000546 -0.000000801 -0.000001283 4 8 0.000000799 0.000000109 -0.000001956 5 7 0.000000093 -0.000000420 0.000000455 6 7 0.000001865 -0.000000803 0.000000980 7 7 0.000003477 -0.000000106 0.000000144 8 7 0.000000399 0.000000822 0.000001161 9 7 -0.000000036 -0.000003446 -0.000001849 10 6 0.000001509 -0.000001975 -0.000002558 11 6 0.000002309 -0.000001202 0.000000988 12 6 0.000002398 0.000000679 -0.000001328 13 6 -0.000001145 0.000000745 0.000000661 14 6 -0.000000498 0.000000252 -0.000000880 15 6 -0.000001778 0.000001586 0.000000360 16 6 -0.000000963 0.000000555 0.000000776 17 6 0.000000495 0.000001386 -0.000000771 18 6 -0.000000522 -0.000000899 0.000001629 19 6 -0.000000311 -0.000001884 -0.000002037 20 6 -0.000000279 -0.000000487 -0.000000390 21 6 0.000000067 -0.000000419 -0.000000271 22 6 0.000000698 -0.000001221 -0.000000571 23 6 0.000000325 -0.000002337 -0.000000544 24 6 -0.000000559 -0.000001640 -0.000001134 25 6 -0.000000305 -0.000001005 -0.000000954 26 6 -0.000000806 0.000000660 -0.000000105 27 6 -0.000001133 -0.000000032 0.000000645 28 6 -0.000001968 0.000000309 0.000000757 29 6 -0.000000512 0.000000686 -0.000000243 30 6 -0.000000546 0.000001393 0.000001426 31 6 0.000000219 0.000000314 0.000001919 32 1 0.000002031 -0.000002368 -0.000000925 33 1 0.000001620 0.000000368 0.000000196 34 1 -0.000000932 -0.000000121 -0.000000360 35 1 -0.000000175 0.000001662 0.000001162 36 1 0.000000834 0.000001641 0.000000623 37 1 0.000001014 0.000000188 0.000000158 38 1 0.000000834 -0.000001090 -0.000000535 39 1 -0.000000928 -0.000002167 -0.000001588 40 1 -0.000000981 -0.000000913 -0.000000621 41 1 -0.000000988 -0.000000707 -0.000000503 42 1 -0.000000840 0.000000987 0.000000260 43 1 -0.000000230 0.000002050 0.000001236 44 1 0.000001004 0.000001051 0.000000970 45 1 0.000001132 -0.000000252 0.000000503 46 1 -0.000001957 0.000000845 -0.000000055 47 1 -0.000001965 0.000001989 0.000000934 48 1 -0.000001845 0.000001685 0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003477 RMS 0.000001217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002002 RMS 0.000000435 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 DE= -1.01D-08 DEPred=-1.01D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 5.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00083 0.00243 0.00349 0.00397 Eigenvalues --- 0.00425 0.00699 0.00806 0.01003 0.01067 Eigenvalues --- 0.01350 0.01493 0.01568 0.01745 0.01786 Eigenvalues --- 0.01879 0.01932 0.01983 0.02009 0.02039 Eigenvalues --- 0.02148 0.02163 0.02190 0.02203 0.02241 Eigenvalues --- 0.02264 0.02311 0.02413 0.02571 0.02672 Eigenvalues --- 0.02981 0.03243 0.03282 0.03579 0.03928 Eigenvalues --- 0.04458 0.04512 0.04858 0.04975 0.05094 Eigenvalues --- 0.05392 0.05518 0.05880 0.06277 0.06600 Eigenvalues --- 0.07110 0.07627 0.07895 0.08631 0.09407 Eigenvalues --- 0.11429 0.11764 0.12853 0.13171 0.13508 Eigenvalues --- 0.13794 0.14623 0.14882 0.15160 0.15294 Eigenvalues --- 0.15485 0.15637 0.15748 0.15849 0.16001 Eigenvalues --- 0.16796 0.17014 0.17969 0.18579 0.19010 Eigenvalues --- 0.19258 0.19831 0.20223 0.20958 0.21537 Eigenvalues --- 0.21679 0.22403 0.22806 0.23121 0.23376 Eigenvalues --- 0.23532 0.24408 0.25013 0.25518 0.26298 Eigenvalues --- 0.26741 0.27234 0.27965 0.28143 0.29607 Eigenvalues --- 0.30043 0.31576 0.32142 0.33233 0.33381 Eigenvalues --- 0.33673 0.33960 0.34204 0.34379 0.34729 Eigenvalues --- 0.34827 0.35075 0.35416 0.35498 0.35533 Eigenvalues --- 0.35617 0.35668 0.35982 0.36160 0.36301 Eigenvalues --- 0.36324 0.36976 0.37379 0.38294 0.38462 Eigenvalues --- 0.39455 0.41484 0.42191 0.43008 0.43573 Eigenvalues --- 0.44074 0.44476 0.45647 0.46443 0.46858 Eigenvalues --- 0.47004 0.47355 0.48303 0.49095 0.49716 Eigenvalues --- 0.50623 0.51129 0.51461 0.52681 0.58133 Eigenvalues --- 0.60675 0.61340 1.27418 Eigenvalue 1 is 1.62D-10 Eigenvector: D56 D54 D55 D62 D76 1 -0.20971 -0.20486 -0.20142 -0.20077 0.19981 D60 D61 D75 D30 D59 1 -0.19592 -0.19248 0.19101 0.17270 -0.17084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 216 215 214 213 212 RFO step: Lambda=-8.72990556D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03415 0.00222 0.00448 0.74339 0.21576 Iteration 1 RMS(Cart)= 0.00005268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00001 -0.00001 0.00000 3.27559 R2 3.24668 0.00000 0.00000 0.00001 0.00000 3.24669 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54029 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49450 R11 2.56898 0.00000 0.00000 0.00001 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00001 2.46211 R14 2.60714 0.00000 0.00000 -0.00001 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04246 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00001 2.95527 R22 2.88414 0.00000 -0.00001 -0.00001 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84680 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64602 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 -0.00001 2.63592 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00001 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 -0.00001 1.56327 A2 1.86094 0.00000 -0.00001 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0.00000 -0.00003 -0.00003 -0.02233 D106 3.10857 0.00000 -0.00001 -0.00004 -0.00005 3.10852 D107 -3.13280 0.00000 0.00001 -0.00001 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D112 -3.13694 0.00000 0.00000 0.00001 0.00001 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14015 0.00000 0.00000 -0.00001 -0.00002 3.14013 D117 0.00067 0.00000 0.00000 0.00000 -0.00001 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00001 0.00001 -3.14032 D120 0.00017 0.00000 0.00000 0.00001 0.00001 0.00019 D121 3.13180 0.00000 0.00000 0.00001 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00001 0.00002 0.00076 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.610287D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927237 6.676588 2 9 0 -2.008237 10.811974 2.835807 3 9 0 2.410599 9.471267 -0.001319 4 8 0 1.072996 8.393573 4.469722 5 7 0 1.117581 11.168607 5.085049 6 7 0 2.150452 10.905371 5.917324 7 7 0 2.702105 12.547862 4.464227 8 7 0 -0.511195 7.358200 6.486000 9 7 0 3.789606 4.282828 11.979399 10 6 0 3.071520 11.757012 5.506428 11 6 0 1.466707 12.143124 4.227453 12 6 0 -0.104985 10.395871 5.144827 13 6 0 -0.064649 9.168926 4.192712 14 6 0 -1.365114 8.318958 4.371631 15 6 0 -1.373234 7.103654 3.433130 16 6 0 -1.499124 7.858966 5.799877 17 6 0 -2.209195 7.235590 8.040129 18 6 0 -0.890802 7.007274 7.765119 19 6 0 2.997901 4.745171 11.269014 20 6 0 0.109863 6.429483 8.681381 21 6 0 -0.108301 6.399117 10.064163 22 6 0 0.832890 5.844454 10.916458 23 6 0 2.017664 5.317031 10.389974 24 6 0 2.251511 5.349750 9.010929 25 6 0 1.300880 5.903224 8.167532 26 6 0 0.061682 9.652640 2.750702 27 6 0 1.187160 9.326291 1.996185 28 6 0 1.312058 9.800917 0.700712 29 6 0 0.351338 10.601430 0.105457 30 6 0 -0.777150 10.933202 0.846830 31 6 0 -0.900412 10.457898 2.141112 32 1 0 4.041860 11.814006 5.979044 33 1 0 0.798925 12.522176 3.467308 34 1 0 0.906369 7.948048 5.319872 35 1 0 -2.219943 8.956280 4.135302 36 1 0 -2.757670 7.021910 8.945348 37 1 0 -1.011532 6.826317 10.485614 38 1 0 0.658310 5.826396 11.986022 39 1 0 3.170376 4.941376 8.606040 40 1 0 1.475819 5.924951 7.098399 41 1 0 1.960829 8.706592 2.429016 42 1 0 0.483650 10.955319 -0.909675 43 1 0 -1.560774 11.556380 0.432919 44 1 0 -0.945921 11.045280 4.899795 45 1 0 -0.211063 10.061002 6.177019 46 1 0 -0.493688 6.482286 3.614258 47 1 0 -2.269519 6.501805 3.599595 48 1 0 -1.364637 7.425983 2.389529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903347 0.000000 3 F 8.727885 5.419676 0.000000 4 O 4.649626 4.244094 4.789657 0.000000 5 N 5.471317 3.867430 5.515796 2.842785 0.000000 6 N 5.991625 5.176791 6.095463 3.092829 1.352330 7 N 7.660124 5.277536 5.430609 4.462302 2.190544 8 N 2.553205 5.243433 7.422077 2.765327 4.374330 9 N 9.348986 12.643180 13.128563 8.981840 10.103748 10 C 7.267277 5.816291 5.999727 4.047416 2.083665 11 C 6.607558 3.972893 5.090410 3.777941 1.344264 12 C 4.096382 3.021107 5.802231 2.419215 1.447536 13 C 4.035583 2.884152 4.879361 1.404330 2.488505 14 C 2.848837 2.997914 5.891224 2.441223 3.846197 15 C 3.717733 3.809417 5.631911 2.953381 5.045477 16 C 1.733369 4.214874 7.179090 2.944643 4.279234 17 C 1.718072 6.317901 9.539688 4.986132 5.938733 18 C 2.539672 6.326335 8.791363 4.078967 5.341634 19 C 8.191783 11.531977 12.235249 7.952766 9.112494 20 C 3.986155 7.606794 9.483413 4.745878 6.033937 21 C 4.704421 8.679412 10.821132 6.055666 7.003027 22 C 6.078729 9.901776 11.612097 6.936575 7.901454 23 C 6.760762 10.171908 11.197814 6.738464 7.949422 24 C 6.292547 9.279734 9.911248 5.592524 7.110374 25 C 4.975526 7.967018 8.982903 4.464031 6.104060 26 C 5.264970 2.373997 3.622696 2.358609 2.976954 27 C 6.429324 3.622538 2.346879 2.646012 3.597228 28 C 7.599618 4.074951 1.344734 4.030285 4.596826 29 C 7.843138 3.614794 2.351431 4.943908 5.070025 30 C 6.923246 2.342286 3.608096 4.795634 4.648433 31 C 5.599391 1.354713 4.065249 3.684861 3.639254 32 H 8.067280 6.891131 6.626778 4.774051 3.125248 33 H 6.766881 3.347199 4.892536 4.257383 2.133256 34 H 4.128584 4.782005 5.735676 0.974173 3.236008 35 H 2.848594 2.275325 6.230470 3.357368 4.115273 36 H 2.454019 7.228605 10.618531 6.048694 6.864005 37 H 4.432428 8.683227 11.343831 6.556868 7.249462 38 H 6.777519 10.756063 12.651164 7.953435 8.739197 39 H 7.115040 9.725099 9.756219 5.781505 7.442429 40 H 4.914905 7.361476 7.991006 3.628541 5.628307 41 H 6.571791 4.511274 2.587189 2.247378 3.718480 42 H 8.877324 4.500965 2.596277 5.987302 6.031922 43 H 7.362403 2.555041 4.506447 5.765055 5.382032 44 H 4.131489 2.333023 6.145297 3.360438 2.075469 45 H 3.541326 3.867492 6.737415 2.709980 2.045600 46 H 4.208524 4.652530 5.517362 2.615212 5.169237 47 H 3.467417 4.385110 6.609674 3.938060 5.954667 48 H 4.613164 3.475388 4.914443 3.347460 5.237792 6 7 8 9 10 6 N 0.000000 7 N 2.261324 0.000000 8 N 4.471038 6.430042 0.000000 9 N 9.126536 11.223691 7.624450 0.000000 10 C 1.320035 1.359446 5.757165 9.913548 0.000000 11 C 2.203452 1.321394 5.648772 11.281524 2.088129 12 C 2.437896 3.601949 3.345324 9.962354 3.474715 13 C 3.300939 4.375598 2.955892 9.968035 4.273125 14 C 4.630108 5.868089 2.474427 10.036913 5.726404 15 C 5.748099 6.878296 3.182439 10.375485 6.760780 16 C 4.755396 6.435840 1.302895 8.885152 6.014288 17 C 6.081128 8.070203 2.305116 7.760301 7.399246 18 C 5.278137 7.382613 1.379636 6.862142 6.584959 19 C 8.204074 10.357345 6.482199 1.159829 9.076273 20 C 5.642481 7.870112 2.463317 5.387537 6.872722 21 C 6.527218 8.778652 3.726314 4.831199 7.719537 22 C 7.234653 9.490043 4.871032 3.508659 8.320951 23 C 7.159035 9.373785 5.079618 2.595308 8.150644 24 C 6.359680 8.525746 4.247550 3.509398 7.348942 25 C 5.550378 7.734928 2.868470 4.832160 6.669594 26 C 3.994970 4.276717 4.420983 11.309339 4.591463 27 C 4.335522 4.331837 5.188085 11.483632 4.667014 28 C 5.397755 4.862302 6.539164 12.798294 5.478770 29 C 6.091550 5.321051 7.209287 13.882972 6.156724 30 C 5.855044 5.272373 6.682186 13.748340 6.099409 31 C 4.875221 4.768956 5.351417 12.526757 5.365565 32 H 2.099249 2.151315 6.390736 9.632576 1.080821 33 H 3.231603 2.148628 6.123362 12.218295 3.147725 34 H 3.263503 5.011495 1.928020 8.129957 4.385304 35 H 5.106360 6.101984 3.316543 10.930951 6.141959 36 H 6.952688 8.968040 3.347856 7.718475 8.259953 37 H 6.892468 9.098587 4.065729 5.634861 8.110201 38 H 8.053048 10.292356 5.827899 3.491083 9.109387 39 H 6.621079 8.673668 4.887696 3.492374 7.488008 40 H 5.162815 7.232260 2.525364 5.645736 6.252485 41 H 4.127817 4.409867 4.938439 10.682880 4.473160 42 H 7.027705 6.027981 8.284020 14.885554 6.964636 43 H 6.653999 5.950346 7.440840 14.657841 6.873055 44 H 3.262280 3.969329 4.037275 10.875512 4.124851 45 H 2.521340 4.195793 2.736911 9.113740 3.755196 46 H 5.644402 6.908455 3.002404 9.651933 6.641818 47 H 6.655780 7.875242 3.486610 10.576293 7.731747 48 H 6.075140 6.861225 4.184976 11.331868 6.939190 11 12 13 14 15 11 C 0.000000 12 C 2.522833 0.000000 13 C 3.345462 1.553559 0.000000 14 C 4.760698 2.549377 1.563862 0.000000 15 C 5.838877 3.921359 2.560217 1.535518 0.000000 16 C 5.442673 2.967929 2.521248 1.506465 2.487536 17 C 7.220294 4.774709 4.810351 3.917146 4.684088 18 C 6.667074 4.355000 4.256448 3.668957 4.359835 19 C 10.327529 8.891793 8.889481 8.909644 9.277411 20 C 7.370495 5.318421 5.261478 4.931492 5.495291 21 C 8.339152 6.338290 6.492124 6.137612 6.787270 22 C 9.209655 7.409907 7.554234 7.334109 7.902707 23 C 9.212804 7.603408 7.588094 7.528293 7.942789 24 C 8.345507 6.779613 6.570077 6.589329 6.879448 25 C 7.381604 5.594379 5.322468 5.229929 5.568347 26 C 3.218291 2.512371 1.526215 2.538083 3.003669 27 C 3.604338 3.567575 2.533086 3.629266 3.682465 28 C 4.236478 4.702354 3.806415 4.779027 4.685310 29 C 4.540014 5.064162 4.350951 5.133822 5.126597 30 C 4.234079 4.383300 3.849060 4.427663 4.659367 31 C 3.577158 3.107870 2.563009 3.125096 3.625441 32 H 3.131741 4.461316 5.201043 6.635849 7.615270 33 H 1.080479 2.855223 3.537833 4.813305 5.837793 34 H 4.371043 2.654301 1.924553 2.489251 3.077237 35 H 4.873998 2.750384 2.166519 1.092137 2.154573 36 H 8.144368 5.732740 5.869377 4.953830 5.684003 37 H 8.577569 6.487492 6.781225 6.303474 7.067197 38 H 10.037427 8.262243 8.510631 8.263538 8.883160 39 H 8.598819 7.242893 6.914841 7.064627 7.216567 40 H 6.848948 5.128793 4.619462 4.608409 4.789640 41 H 3.910023 3.807477 2.725241 3.871164 3.833228 42 H 5.363522 6.108721 5.433801 6.185509 6.094531 43 H 4.889622 5.066377 4.698337 5.102218 5.372448 44 H 2.734608 1.090389 2.190277 2.808472 4.227307 45 H 3.309223 1.090326 2.180530 2.761517 4.198271 46 H 6.021980 4.220175 2.781495 2.169415 1.092020 47 H 6.795445 4.715580 3.510950 2.171643 1.092364 48 H 5.800509 4.242479 2.824763 2.173967 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431363 0.000000 18 C 2.226569 1.365986 0.000000 19 C 7.735013 6.613753 5.702316 0.000000 20 C 3.596572 2.537527 1.474690 4.227708 0.000000 21 C 4.716957 3.034824 2.503551 3.719636 1.400215 22 C 5.972935 4.411668 3.775475 2.453567 2.420867 23 C 6.316504 5.202786 4.266845 1.435479 2.792229 24 C 5.538437 4.939305 3.764779 2.453888 2.420967 25 C 4.155808 3.756601 2.486832 3.720237 1.399825 26 C 3.866633 6.243161 5.748875 10.259936 6.750113 27 C 4.882340 7.241238 6.555636 10.500039 7.365047 28 C 6.138029 8.535055 7.909669 11.836032 8.746595 29 C 6.585722 8.991342 8.551683 12.881191 9.539912 30 C 5.874083 8.213808 7.955410 12.695065 9.080224 31 C 4.527633 6.847962 6.598208 11.452104 7.747509 32 H 6.810062 8.017833 7.115186 8.890560 7.194186 33 H 5.698021 7.609696 7.193087 11.233162 8.048744 34 H 2.454535 4.196920 3.177123 7.072851 3.773620 35 H 2.120021 4.267150 4.329066 9.790260 5.699082 36 H 3.489783 1.079771 2.208699 6.611321 2.939965 37 H 4.822887 2.753597 2.729179 4.584805 2.161078 38 H 6.859610 5.077251 4.648682 2.675226 3.403698 39 H 6.179896 5.875667 4.633385 2.675757 3.403951 40 H 3.778474 4.022929 2.686417 4.593761 2.150865 41 H 4.904330 7.144056 6.284383 9.742379 6.906763 42 H 7.650940 10.059165 9.629550 13.899924 10.611846 43 H 6.517584 8.772646 8.654731 13.586576 9.854604 44 H 3.356900 5.096204 4.951627 9.788364 6.059757 45 H 2.578818 3.930224 3.508469 8.030188 4.422980 46 H 2.771837 4.806118 4.202732 8.590929 5.103215 47 H 2.697524 4.501158 4.416780 9.468446 5.611706 48 H 3.440354 5.716538 5.412652 10.250061 6.538697 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407652 1.399661 0.000000 24 C 2.789118 2.426573 1.399114 0.000000 25 C 2.414313 2.789097 2.407623 1.386128 0.000000 26 C 8.006311 9.043043 8.998992 7.905736 6.703416 27 C 8.679795 9.582274 9.339143 8.133410 7.058035 28 C 10.062995 10.965613 10.699762 9.473920 8.422917 29 C 10.818804 11.821102 11.682158 10.511814 9.379330 30 C 10.293907 11.396710 11.420331 10.344092 9.122038 31 C 8.937331 10.064537 10.148271 9.122619 7.868194 32 H 7.951921 8.385170 8.109522 7.360997 6.873121 33 H 9.046182 10.004147 10.065920 9.180710 8.133548 34 H 5.092842 5.979322 5.819207 4.710038 3.527905 35 H 6.793343 8.061472 8.385844 7.534766 6.162485 36 H 2.942580 4.261901 5.272322 5.281317 4.281154 37 H 1.084411 2.133442 3.385723 3.873292 3.401889 38 H 2.146915 1.083868 2.157468 3.408322 3.872940 39 H 3.873093 3.408434 2.156914 1.083983 2.147663 40 H 3.395589 3.872649 3.390815 2.142504 1.083569 41 H 8.240219 9.027777 8.652699 7.394218 6.420668 42 H 11.896828 12.887992 12.721068 11.531094 10.420519 43 H 11.021247 12.176219 12.283225 11.253356 9.998573 44 H 6.997081 8.149417 8.469814 7.717775 6.493609 45 H 5.341334 6.428950 6.724692 6.024219 4.851312 46 H 6.461944 7.449079 7.319497 6.159774 4.928295 47 H 6.817041 7.974556 8.117443 7.144892 5.828559 48 H 7.844287 8.946445 8.938386 7.824973 6.542866 26 27 28 29 30 26 C 0.000000 27 C 1.393737 0.000000 28 C 2.405802 1.385322 0.000000 29 C 2.825141 2.428874 1.384966 0.000000 30 C 2.442992 2.785982 2.380800 1.390393 0.000000 31 C 1.394871 2.378969 2.720551 2.394028 1.384296 32 H 5.561970 5.495562 6.274164 7.041968 7.094949 33 H 3.048161 3.539578 3.914410 3.897645 3.446122 34 H 3.196836 3.609057 4.993430 5.876956 5.635023 35 H 2.758232 4.039936 4.998484 5.055457 4.099258 36 H 7.296789 8.316413 9.605185 10.031080 9.209053 37 H 8.304743 9.118911 10.487689 11.129086 10.479867 38 H 10.014352 10.598386 11.982588 12.807927 12.337813 39 H 8.132956 8.176235 9.463757 10.594485 10.568363 40 H 5.898977 6.138814 7.482001 8.487353 8.321092 41 H 2.145984 1.081634 2.146039 3.402910 3.867510 42 H 3.908119 3.404803 2.147615 1.083161 2.162271 43 H 3.410088 3.868880 3.377354 2.162252 1.083392 44 H 2.751965 3.991982 4.927394 4.986538 4.058026 45 H 3.461329 4.469251 5.690121 6.121456 5.430664 46 H 3.332463 3.678556 4.771036 5.476596 5.248777 47 H 4.010347 4.743130 5.667041 5.990394 5.426063 48 H 2.668864 3.205864 3.956907 4.271419 3.876293 31 32 33 34 35 31 C 0.000000 32 H 6.402718 0.000000 33 H 2.984591 4.162566 0.000000 34 H 4.434898 5.021099 4.936211 0.000000 35 H 2.823616 7.125739 4.719681 3.491928 0.000000 36 H 7.845575 8.831577 8.538807 5.237079 5.212244 37 H 9.101178 8.409695 9.218307 5.623302 6.806135 38 H 10.991027 9.131465 10.836131 7.000036 8.928288 39 H 9.423302 7.409024 9.460385 4.996470 8.072329 40 H 7.125221 6.520620 7.560846 2.753245 5.623839 41 H 3.366996 5.156492 4.121498 3.169278 4.522456 42 H 3.386792 7.800811 4.659658 6.930341 6.062785 43 H 2.135571 7.887673 3.963389 6.556611 4.571942 44 H 2.820890 5.160783 2.697727 3.633221 2.563495 45 H 4.113548 4.604299 3.797366 2.539278 3.069954 46 H 4.259234 7.388548 6.178407 2.649101 3.061387 47 H 4.433091 8.585730 6.758529 3.890660 2.512745 48 H 3.077292 7.833873 5.640372 3.743919 2.474081 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726931 2.457527 0.000000 39 H 6.291700 4.957232 4.303256 0.000000 40 H 4.747312 4.297976 4.956500 2.472230 0.000000 41 H 8.219792 8.790855 10.066203 7.334541 5.456730 42 H 11.095015 12.212160 13.879314 11.573023 9.508852 43 H 9.718818 11.123481 13.085535 11.530046 9.239183 44 H 5.986355 7.000381 8.945665 8.242439 6.075892 45 H 4.835797 5.446827 7.241009 6.598852 4.560859 46 H 5.816986 6.899424 8.476068 6.381039 4.040894 47 H 5.393132 7.007503 8.908452 7.555918 5.157708 48 H 6.714356 8.125938 9.936984 8.086076 5.700416 41 42 43 44 45 41 H 0.000000 42 H 4.287854 0.000000 43 H 4.950493 2.518631 0.000000 44 H 4.474753 5.983453 4.537868 0.000000 45 H 4.538620 7.176605 6.087081 1.772039 0.000000 46 H 3.518095 6.436551 6.083257 4.762147 4.410763 47 H 4.911943 6.909938 6.006569 4.907708 4.852653 48 H 3.563741 5.172730 4.574601 4.424486 4.755958 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774564 1.771207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319506 0.0729769 0.0655436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4882422532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4457867515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000021 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2151 333. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3641 3588. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 0.000001636 0.000004039 2 9 0.000000487 0.000001127 0.000002619 3 9 -0.000001192 -0.000000677 -0.000000375 4 8 -0.000002499 -0.000003129 0.000002780 5 7 -0.000005162 -0.000002156 0.000001205 6 7 0.000002136 0.000001888 -0.000000448 7 7 0.000003300 -0.000000804 0.000005959 8 7 0.000004812 0.000004861 -0.000005354 9 7 0.000001541 -0.000003714 -0.000001003 10 6 0.000008688 -0.000001358 -0.000003243 11 6 0.000002904 -0.000001691 -0.000003972 12 6 0.000002045 0.000001057 0.000000395 13 6 -0.000001773 -0.000001202 0.000001000 14 6 -0.000001107 0.000002121 0.000000139 15 6 -0.000001231 0.000001210 0.000001247 16 6 0.000003306 -0.000006790 0.000002371 17 6 -0.000001582 0.000002432 0.000003654 18 6 -0.000003454 0.000000327 -0.000004100 19 6 -0.000002531 -0.000001803 -0.000002678 20 6 0.000000228 0.000000273 -0.000002899 21 6 0.000001433 -0.000002343 0.000003518 22 6 -0.000000814 -0.000000828 0.000000084 23 6 -0.000001022 -0.000000500 -0.000003013 24 6 0.000000146 -0.000003093 -0.000000403 25 6 0.000000745 0.000000823 -0.000000910 26 6 0.000002632 0.000000659 -0.000000465 27 6 -0.000001245 0.000000358 -0.000000431 28 6 -0.000001990 0.000000855 -0.000001823 29 6 0.000001460 -0.000000115 0.000001213 30 6 -0.000000963 0.000001253 -0.000000801 31 6 -0.000001896 0.000002417 0.000001459 32 1 0.000000906 -0.000002890 -0.000001046 33 1 -0.000000219 0.000000031 -0.000000244 34 1 -0.000001136 0.000000062 -0.000001724 35 1 0.000000774 0.000001820 -0.000000091 36 1 -0.000001540 0.000001468 0.000001468 37 1 0.000001458 -0.000000043 0.000000663 38 1 0.000001096 -0.000001068 -0.000001469 39 1 -0.000001611 -0.000002067 -0.000001255 40 1 -0.000001243 -0.000001656 -0.000000824 41 1 -0.000001298 -0.000000075 -0.000001088 42 1 -0.000000974 0.000000677 -0.000000129 43 1 0.000000036 0.000001856 0.000001274 44 1 0.000000837 0.000001299 0.000001541 45 1 0.000000556 -0.000000003 0.000000233 46 1 -0.000001938 0.000001462 0.000000728 47 1 -0.000001402 0.000002737 0.000001413 48 1 -0.000001924 0.000003297 0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008688 RMS 0.000002175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004589 RMS 0.000001250 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 DE= 8.92D-10 DEPred=-1.61D-10 R=-5.54D+00 Trust test=-5.54D+00 RLast= 2.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00183 0.00228 0.00318 0.00393 Eigenvalues --- 0.00541 0.00595 0.00842 0.00971 0.01251 Eigenvalues --- 0.01350 0.01554 0.01594 0.01701 0.01785 Eigenvalues --- 0.01866 0.01917 0.01998 0.02027 0.02079 Eigenvalues --- 0.02114 0.02167 0.02211 0.02215 0.02237 Eigenvalues --- 0.02289 0.02334 0.02427 0.02579 0.02647 Eigenvalues --- 0.02979 0.03115 0.03516 0.03705 0.04078 Eigenvalues --- 0.04517 0.04648 0.04847 0.04989 0.05193 Eigenvalues --- 0.05390 0.05561 0.05792 0.06565 0.06725 Eigenvalues --- 0.07231 0.07598 0.08033 0.08463 0.09833 Eigenvalues --- 0.11558 0.11694 0.12926 0.13102 0.13464 Eigenvalues --- 0.13766 0.14775 0.14904 0.15108 0.15326 Eigenvalues --- 0.15536 0.15652 0.15768 0.15906 0.16131 Eigenvalues --- 0.16672 0.17199 0.18015 0.18734 0.19235 Eigenvalues --- 0.19407 0.19912 0.20209 0.20888 0.21462 Eigenvalues --- 0.21845 0.22067 0.22646 0.23196 0.23415 Eigenvalues --- 0.23826 0.24404 0.24966 0.25387 0.26460 Eigenvalues --- 0.26713 0.27263 0.27861 0.28783 0.29948 Eigenvalues --- 0.30228 0.31541 0.32374 0.33016 0.33294 Eigenvalues --- 0.33823 0.34132 0.34331 0.34466 0.34780 Eigenvalues --- 0.35076 0.35131 0.35481 0.35531 0.35560 Eigenvalues --- 0.35623 0.35836 0.36162 0.36256 0.36281 Eigenvalues --- 0.36827 0.36885 0.37979 0.38485 0.38746 Eigenvalues --- 0.39896 0.41261 0.41869 0.42776 0.43600 Eigenvalues --- 0.44120 0.44820 0.45572 0.46457 0.46542 Eigenvalues --- 0.47035 0.47389 0.48384 0.48861 0.49781 Eigenvalues --- 0.50364 0.50763 0.51795 0.53119 0.58407 Eigenvalues --- 0.60691 0.62192 1.27761 Eigenvalue 1 is 9.23D-10 Eigenvector: D31 D56 D54 D55 D70 1 0.20698 -0.20275 -0.18651 -0.18595 -0.18317 D30 D102 D101 D62 D53 1 0.18165 -0.17470 -0.17230 -0.16358 -0.16156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 217 216 215 214 213 RFO step: Lambda=-7.14408233D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09389 0.64593 0.00802 0.01631 0.23585 Iteration 1 RMS(Cart)= 0.00011336 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 3.27559 0.00000 0.00000 -0.00004 -0.00004 3.27555 R2 3.24669 0.00000 0.00000 0.00000 -0.00001 3.24668 R3 2.56004 0.00000 0.00000 -0.00001 -0.00001 2.56003 R4 2.54118 0.00000 0.00000 -0.00001 -0.00002 2.54116 R5 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00001 0.00001 2.55554 R8 2.54029 0.00000 0.00001 0.00001 0.00001 2.54030 R9 2.73545 0.00000 0.00000 0.00003 0.00003 2.73548 R10 2.49450 0.00000 0.00000 -0.00001 0.00000 2.49450 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49707 0.00000 0.00000 0.00000 0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00001 0.00001 2.46212 R14 2.60714 0.00000 0.00000 0.00001 0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93580 0.00000 0.00000 0.00003 0.00003 2.93583 R19 2.06054 0.00000 0.00000 -0.00002 -0.00002 2.06051 R20 2.06042 0.00000 0.00000 0.00001 0.00001 2.06043 R21 2.95527 0.00000 0.00000 -0.00001 -0.00002 2.95526 R22 2.88413 0.00000 0.00001 -0.00001 0.00000 2.88413 R23 2.90171 0.00000 -0.00001 0.00005 0.00005 2.90175 R24 2.84681 0.00000 0.00000 -0.00003 -0.00003 2.84678 R25 2.06384 0.00000 0.00000 0.00001 0.00001 2.06385 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 -0.00001 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00001 2.58135 R30 2.04047 0.00000 0.00000 -0.00001 -0.00001 2.04046 R31 2.78676 0.00000 0.00000 0.00002 0.00003 2.78679 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64602 0.00000 0.00001 0.00001 0.00002 2.64604 R34 2.64529 0.00000 0.00000 0.00001 0.00001 2.64530 R35 2.61841 0.00000 -0.00001 -0.00001 -0.00002 2.61840 R36 2.04924 0.00000 0.00000 -0.00001 -0.00001 2.04923 R37 2.64498 0.00000 0.00000 0.00003 0.00003 2.64500 R38 2.04821 0.00000 0.00000 0.00001 0.00000 2.04822 R39 2.64394 0.00000 0.00000 0.00002 0.00002 2.64396 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63378 0.00000 0.00000 -0.00001 -0.00001 2.63377 R44 2.63592 0.00000 0.00001 0.00001 0.00002 2.63594 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61721 0.00000 -0.00001 0.00000 0.00000 2.61720 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.56327 0.00000 0.00000 -0.00001 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00002 0.00002 1.86095 A3 1.91280 0.00000 -0.00001 -0.00001 -0.00002 1.91279 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00001 0.00001 2.25584 A6 1.78828 0.00000 0.00001 0.00002 0.00003 1.78831 A7 1.78568 0.00000 0.00001 0.00002 0.00002 1.78571 A8 1.95776 0.00000 -0.00001 0.00001 0.00000 1.95776 A9 2.00904 0.00000 -0.00001 -0.00002 -0.00002 2.00901 A10 2.12274 0.00000 0.00000 0.00001 0.00001 2.12275 A11 2.15139 0.00000 0.00001 0.00000 0.00001 2.15140 A12 1.92895 0.00000 0.00000 -0.00001 -0.00001 1.92894 A13 2.14437 0.00000 -0.00001 -0.00001 -0.00001 2.14435 A14 2.20984 0.00000 0.00001 0.00001 0.00002 2.20986 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90091 0.00000 0.00000 -0.00001 -0.00001 1.90090 A17 1.86003 0.00000 0.00001 0.00005 0.00006 1.86009 A18 1.93122 0.00000 0.00000 -0.00003 -0.00002 1.93119 A19 1.91787 0.00000 0.00000 -0.00002 -0.00002 1.91786 A20 1.89718 0.00000 0.00000 0.00001 0.00000 1.89718 A21 1.91366 0.00000 0.00001 0.00001 0.00002 1.91368 A22 1.92945 0.00000 -0.00001 0.00002 0.00001 1.92946 A23 1.86952 0.00000 0.00000 0.00001 0.00001 1.86953 A24 1.91509 0.00000 0.00000 -0.00003 -0.00003 1.91507 A25 1.90804 0.00000 0.00000 0.00002 0.00002 1.90806 A26 1.92750 0.00000 0.00000 -0.00003 -0.00003 1.92746 A27 1.94404 0.00000 -0.00001 0.00003 0.00002 1.94406 A28 1.92666 0.00000 0.00000 -0.00004 -0.00005 1.92661 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91487 0.00000 0.00000 0.00001 0.00001 1.91487 A31 1.90230 0.00000 0.00000 0.00003 0.00003 1.90233 A32 1.88990 0.00000 0.00001 -0.00002 0.00000 1.88990 A33 1.92273 0.00000 -0.00001 0.00001 0.00001 1.92274 A34 1.92545 0.00000 0.00000 0.00001 0.00000 1.92545 A35 1.92875 0.00000 -0.00001 0.00002 0.00001 1.92876 A36 1.89872 0.00000 0.00000 -0.00001 -0.00001 1.89872 A37 1.89658 0.00000 0.00001 -0.00001 0.00000 1.89657 A38 1.89088 0.00000 0.00001 -0.00002 -0.00001 1.89086 A39 1.98474 0.00000 0.00000 0.00001 0.00001 1.98475 A40 2.14618 0.00000 0.00000 -0.00001 -0.00002 2.14616 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92597 0.00000 -0.00001 0.00003 0.00002 1.92598 A43 2.10984 0.00000 -0.00001 -0.00002 -0.00003 2.10981 A44 2.24716 0.00000 0.00002 0.00000 0.00001 2.24718 A45 1.99293 0.00000 0.00001 -0.00004 -0.00003 1.99290 A46 2.08175 0.00000 -0.00001 0.00002 0.00001 2.08177 A47 2.20845 0.00000 -0.00001 0.00002 0.00001 2.20847 A48 2.11339 0.00000 0.00000 -0.00001 -0.00001 2.11338 A49 2.09043 0.00000 0.00000 0.00002 0.00002 2.09045 A50 2.07936 0.00000 0.00000 -0.00001 -0.00001 2.07935 A51 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A52 2.10022 0.00000 0.00000 0.00001 0.00001 2.10023 A53 2.07649 0.00000 0.00000 -0.00002 -0.00002 2.07647 A54 2.08800 0.00000 0.00000 0.00001 0.00000 2.08800 A55 2.09931 0.00000 0.00000 -0.00001 0.00000 2.09930 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09186 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09297 0.00000 0.00000 0.00003 0.00002 2.09300 A59 2.09835 0.00000 0.00001 -0.00002 -0.00001 2.09834 A60 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A64 2.08520 0.00000 0.00000 0.00001 0.00001 2.08521 A65 2.09166 0.00000 0.00000 -0.00002 -0.00002 2.09164 A66 2.09916 0.00000 0.00001 -0.00001 0.00000 2.09916 A67 2.13979 0.00000 -0.00001 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00001 0.00001 2.04382 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00001 0.00001 2.08878 A71 2.10135 0.00000 0.00000 0.00000 -0.00001 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00001 2.07601 A74 2.13816 0.00000 0.00000 0.00000 -0.00001 2.13815 A75 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 -0.00001 -0.00001 2.11870 A78 2.08160 0.00000 0.00000 -0.00001 -0.00001 2.08159 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00001 0.00001 2.08324 A81 2.08383 0.00000 -0.00001 0.00001 0.00001 2.08383 A82 2.05164 0.00000 0.00001 -0.00001 0.00000 2.05164 A83 2.14767 0.00000 0.00000 -0.00001 -0.00001 2.14766 A84 3.14140 0.00000 0.00001 0.00005 0.00005 3.14145 A85 3.14200 0.00000 -0.00001 0.00003 0.00002 3.14202 D1 0.00023 0.00000 -0.00001 -0.00005 -0.00006 0.00017 D2 3.12765 0.00000 0.00004 -0.00002 0.00002 3.12767 D3 0.00809 0.00000 0.00000 0.00005 0.00004 0.00813 D4 -3.11300 0.00000 0.00002 -0.00004 -0.00002 -3.11302 D5 1.26199 0.00000 0.00003 0.00000 0.00003 1.26202 D6 -0.85163 0.00000 0.00003 0.00001 0.00004 -0.85159 D7 -2.95254 0.00000 0.00003 0.00004 0.00007 -2.95247 D8 0.00515 0.00000 0.00000 -0.00005 -0.00005 0.00510 D9 3.08655 0.00000 -0.00002 -0.00003 -0.00005 3.08650 D10 -0.00618 0.00000 -0.00002 0.00004 0.00002 -0.00616 D11 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D12 -3.08118 0.00000 0.00001 0.00001 0.00002 -3.08115 D13 0.06774 0.00000 0.00003 -0.00003 0.00000 0.06775 D14 -1.58407 0.00000 -0.00001 -0.00001 -0.00001 -1.58408 D15 2.55745 0.00000 -0.00001 0.00003 0.00003 2.55748 D16 0.51364 0.00000 0.00000 0.00001 0.00000 0.51364 D17 1.48428 0.00000 -0.00004 0.00002 -0.00002 1.48427 D18 -0.65739 0.00000 -0.00004 0.00006 0.00003 -0.65736 D19 -2.70120 0.00000 -0.00003 0.00003 0.00000 -2.70120 D20 -0.00264 0.00000 0.00001 0.00005 0.00006 -0.00258 D21 3.13201 0.00000 0.00000 -0.00005 -0.00005 3.13196 D22 -0.00089 0.00000 -0.00002 -0.00003 -0.00005 -0.00093 D23 -3.13541 0.00000 -0.00001 0.00007 0.00006 -3.13535 D24 0.00419 0.00000 0.00002 -0.00001 0.00001 0.00421 D25 3.13812 0.00000 0.00000 0.00004 0.00004 3.13815 D26 -0.00851 0.00000 0.00002 0.00004 0.00006 -0.00845 D27 -3.13587 0.00000 -0.00003 0.00001 -0.00002 -3.13589 D28 0.01516 0.00000 -0.00002 0.00000 -0.00003 0.01513 D29 -3.13635 0.00000 -0.00002 0.00008 0.00006 -3.13629 D30 0.95115 0.00000 0.00003 0.00012 0.00015 0.95131 D31 3.07342 0.00000 0.00003 0.00013 0.00016 3.07358 D32 -1.09349 0.00000 0.00003 0.00009 0.00011 -1.09337 D33 3.07552 0.00000 0.00003 0.00008 0.00011 3.07563 D34 -1.08540 0.00000 0.00002 0.00010 0.00012 -1.08528 D35 1.03088 0.00000 0.00002 0.00005 0.00007 1.03095 D36 -1.11247 0.00000 0.00003 0.00006 0.00009 -1.11238 D37 1.00979 0.00000 0.00002 0.00008 0.00010 1.00989 D38 3.12607 0.00000 0.00002 0.00003 0.00005 3.12612 D39 -1.04166 0.00000 -0.00003 0.00001 -0.00002 -1.04169 D40 1.09013 0.00000 -0.00004 0.00001 -0.00003 1.09010 D41 -3.12997 0.00000 -0.00003 -0.00004 -0.00007 -3.13004 D42 3.12875 0.00000 -0.00003 -0.00001 -0.00004 3.12871 D43 -1.02265 0.00000 -0.00004 0.00000 -0.00005 -1.02269 D44 1.04044 0.00000 -0.00003 -0.00005 -0.00008 1.04036 D45 1.02422 0.00000 -0.00003 0.00001 -0.00002 1.02419 D46 -3.12718 0.00000 -0.00004 0.00001 -0.00003 -3.12721 D47 -1.06409 0.00000 -0.00003 -0.00004 -0.00007 -1.06416 D48 -0.02906 0.00000 -0.00001 0.00005 0.00004 -0.02902 D49 -3.13857 0.00000 -0.00004 -0.00009 -0.00013 -3.13871 D50 2.04323 0.00000 0.00000 0.00009 0.00008 2.04332 D51 -1.06628 0.00000 -0.00003 -0.00006 -0.00009 -1.06637 D52 -2.13121 0.00000 0.00000 0.00005 0.00004 -2.13117 D53 1.04246 0.00000 -0.00003 -0.00010 -0.00013 1.04233 D54 1.00683 0.00000 -0.00004 -0.00014 -0.00017 1.00665 D55 3.10338 0.00000 -0.00004 -0.00014 -0.00017 3.10320 D56 -1.08916 0.00000 -0.00004 -0.00014 -0.00018 -1.08934 D57 -1.13176 0.00000 -0.00002 -0.00011 -0.00013 -1.13189 D58 0.96479 0.00000 -0.00002 -0.00011 -0.00013 0.96466 D59 3.05543 0.00000 -0.00002 -0.00012 -0.00014 3.05529 D60 3.08479 0.00000 -0.00004 -0.00011 -0.00015 3.08464 D61 -1.10185 0.00000 -0.00004 -0.00011 -0.00015 -1.10200 D62 0.98880 0.00000 -0.00004 -0.00012 -0.00016 0.98864 D63 2.36961 0.00000 -0.00001 -0.00006 -0.00008 2.36953 D64 -0.78752 0.00000 0.00004 -0.00003 0.00001 -0.78750 D65 -1.76470 0.00000 -0.00003 -0.00005 -0.00008 -1.76478 D66 1.36135 0.00000 0.00002 -0.00001 0.00001 1.36137 D67 0.30959 0.00000 -0.00002 -0.00002 -0.00004 0.30955 D68 -2.84753 0.00000 0.00003 0.00002 0.00005 -2.84748 D69 -0.01468 0.00000 0.00002 -0.00004 -0.00002 -0.01470 D70 3.13768 0.00000 0.00001 -0.00012 -0.00011 3.13756 D71 3.10436 0.00000 -0.00001 0.00006 0.00005 3.10441 D72 -0.02647 0.00000 -0.00001 -0.00003 -0.00005 -0.02652 D73 2.83200 0.00000 0.00005 -0.00007 -0.00002 2.83198 D74 -0.30742 0.00000 0.00004 -0.00001 0.00002 -0.30740 D75 -0.32085 0.00000 0.00005 0.00002 0.00008 -0.32077 D76 2.82292 0.00000 0.00004 0.00008 0.00012 2.82304 D77 3.13246 0.00000 -0.00001 0.00008 0.00007 3.13253 D78 -0.02775 0.00000 -0.00001 -0.00001 -0.00003 -0.02778 D79 -0.01129 0.00000 0.00000 0.00002 0.00002 -0.01127 D80 3.11168 0.00000 0.00000 -0.00007 -0.00007 3.11161 D81 -3.13611 0.00000 0.00002 -0.00001 0.00001 -3.13610 D82 -0.00091 0.00000 -0.00001 -0.00007 -0.00008 -0.00099 D83 0.00761 0.00000 0.00001 0.00004 0.00005 0.00766 D84 -3.14038 0.00000 -0.00002 -0.00002 -0.00004 -3.14041 D85 0.00728 0.00000 -0.00001 -0.00008 -0.00008 0.00720 D86 3.13919 0.00000 0.00000 -0.00006 -0.00006 3.13913 D87 -3.11594 0.00000 0.00000 0.00001 0.00001 -3.11593 D88 0.01597 0.00000 0.00000 0.00003 0.00003 0.01600 D89 3.13808 0.00000 0.00000 0.00006 0.00006 3.13814 D90 0.00048 0.00000 0.00000 0.00007 0.00007 0.00055 D91 0.00616 0.00000 0.00000 0.00004 0.00004 0.00620 D92 -3.13144 0.00000 0.00000 0.00005 0.00005 -3.13139 D93 3.14148 0.00000 0.00001 0.00001 0.00001 3.14150 D94 0.00300 0.00000 0.00000 -0.00002 -0.00001 0.00299 D95 -0.00411 0.00000 0.00001 -0.00001 0.00000 -0.00411 D96 3.14060 0.00000 0.00001 -0.00003 -0.00002 3.14058 D97 0.00000 0.00000 -0.00001 -0.00005 -0.00006 -0.00006 D98 -3.13518 0.00000 0.00001 0.00001 0.00003 -3.13515 D99 3.13847 0.00000 -0.00001 -0.00002 -0.00004 3.13843 D100 0.00330 0.00000 0.00001 0.00004 0.00005 0.00335 D101 -3.10952 0.00000 -0.00003 -0.00011 -0.00014 -3.10966 D102 0.02707 0.00000 -0.00003 -0.00011 -0.00014 0.02694 D103 0.00172 0.00000 -0.00001 0.00003 0.00002 0.00174 D104 3.13831 0.00000 0.00000 0.00003 0.00003 3.13834 D105 -0.02233 0.00000 0.00003 0.00007 0.00010 -0.02223 D106 3.10852 0.00000 0.00004 0.00009 0.00013 3.10866 D107 -3.13280 0.00000 0.00000 -0.00007 -0.00007 -3.13287 D108 -0.00195 0.00000 0.00001 -0.00005 -0.00004 -0.00198 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 -0.00001 0.00000 0.00000 0.00269 D112 -3.13693 0.00000 -0.00001 0.00000 -0.00001 -3.13693 D113 -3.14047 0.00000 0.00000 -0.00002 -0.00001 -3.14048 D114 0.00052 0.00000 0.00001 -0.00003 -0.00002 0.00050 D115 -0.00086 0.00000 0.00000 -0.00002 -0.00001 -0.00087 D116 3.14013 0.00000 0.00001 -0.00003 -0.00002 3.14011 D117 0.00067 0.00000 0.00000 -0.00001 0.00000 0.00066 D118 3.14117 0.00000 0.00000 0.00002 0.00002 3.14119 D119 -3.14032 0.00000 -0.00001 0.00001 0.00000 -3.14031 D120 0.00019 0.00000 -0.00001 0.00003 0.00002 0.00021 D121 3.13180 0.00000 0.00000 0.00006 0.00006 3.13186 D122 0.00076 0.00000 -0.00001 0.00004 0.00003 0.00079 D123 -0.00872 0.00000 0.00000 0.00004 0.00004 -0.00869 D124 -3.13977 0.00000 -0.00001 0.00002 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000482 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-1.076510D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992814 7.927398 6.676564 2 9 0 -2.008203 10.811953 2.835830 3 9 0 2.410575 9.471056 -0.001296 4 8 0 1.072994 8.393527 4.469796 5 7 0 1.117570 11.168676 5.085128 6 7 0 2.150515 10.905483 5.917335 7 7 0 2.702005 12.548015 4.464257 8 7 0 -0.511192 7.358155 6.485913 9 7 0 3.789581 4.282807 11.979431 10 6 0 3.071545 11.757139 5.506390 11 6 0 1.466604 12.143245 4.227541 12 6 0 -0.104958 10.395853 5.144958 13 6 0 -0.064603 9.168937 4.192780 14 6 0 -1.365112 8.319033 4.371608 15 6 0 -1.373305 7.103761 3.433027 16 6 0 -1.499115 7.858986 5.799821 17 6 0 -2.209171 7.235623 8.040055 18 6 0 -0.890793 7.007210 7.765034 19 6 0 2.997877 4.745166 11.269058 20 6 0 0.109875 6.429411 8.681310 21 6 0 -0.108304 6.399061 10.064100 22 6 0 0.832893 5.844476 10.916425 23 6 0 2.017676 5.317009 10.389969 24 6 0 2.251538 5.349698 9.010917 25 6 0 1.300925 5.903176 8.167499 26 6 0 0.061765 9.652686 2.750782 27 6 0 1.187211 9.326264 1.996257 28 6 0 1.312069 9.800778 0.700740 29 6 0 0.351333 10.601247 0.105456 30 6 0 -0.777143 10.933087 0.846833 31 6 0 -0.900370 10.457881 2.141154 32 1 0 4.041896 11.814190 5.978976 33 1 0 0.798754 12.522277 3.467448 34 1 0 0.906321 7.947931 5.319899 35 1 0 -2.219901 8.956437 4.135338 36 1 0 -2.757663 7.022002 8.945272 37 1 0 -1.011517 6.826289 10.485546 38 1 0 0.658312 5.826489 11.985991 39 1 0 3.170410 4.941316 8.606044 40 1 0 1.475882 5.924848 7.098372 41 1 0 1.960892 8.706591 2.429107 42 1 0 0.483615 10.955064 -0.909706 43 1 0 -1.560781 11.556222 0.432883 44 1 0 -0.945928 11.045215 4.899967 45 1 0 -0.211010 10.060920 6.177138 46 1 0 -0.493716 6.482409 3.614008 47 1 0 -2.269545 6.501870 3.599565 48 1 0 -1.364855 7.426137 2.389440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903198 0.000000 3 F 8.727732 5.419676 0.000000 4 O 4.649505 4.244102 4.789661 0.000000 5 N 5.471180 3.867435 5.515930 2.842899 0.000000 6 N 5.991598 5.176809 6.095523 3.092951 1.352336 7 N 7.659985 5.277475 5.430817 4.462452 2.190546 8 N 2.553200 5.243363 7.421924 2.765207 4.374373 9 N 9.349028 12.643160 13.128496 8.981787 10.103774 10 C 7.267232 5.816279 5.999805 4.047544 2.083690 11 C 6.607381 3.972842 5.090652 3.778095 1.344271 12 C 4.096193 3.021183 5.802335 2.419241 1.447553 13 C 4.035471 2.884163 4.879350 1.404324 2.488529 14 C 2.848791 2.997804 5.891117 2.441219 3.846204 15 C 3.717757 3.809255 5.631732 2.953433 5.045536 16 C 1.733347 4.214786 7.178956 2.944563 4.279238 17 C 1.718068 6.317791 9.539525 4.985990 5.938662 18 C 2.539686 6.326272 8.791214 4.078839 5.341649 19 C 8.191823 11.531958 12.235188 7.952715 9.112520 20 C 3.986182 7.606744 9.483273 4.745756 6.033954 21 C 4.704425 8.679350 10.821003 6.055543 7.003011 22 C 6.078734 9.901700 11.611968 6.936450 7.901403 23 C 6.760807 10.171879 11.197717 6.738385 7.949436 24 C 6.292611 9.279726 9.911148 5.592463 7.110429 25 C 4.975596 7.967001 8.982778 4.463945 6.104106 26 C 5.264868 2.374005 3.622683 2.358617 2.976931 27 C 6.429208 3.622544 2.346870 2.646023 3.597285 28 C 7.599476 4.074958 1.344726 4.030297 4.596937 29 C 7.842974 3.614795 2.351427 4.943914 5.070131 30 C 6.923087 2.342284 3.608102 4.795647 4.648504 31 C 5.599251 1.354709 4.065252 3.684874 3.639271 32 H 8.067275 6.891120 6.626849 4.774195 3.125273 33 H 6.766633 3.347112 4.892862 4.257521 2.133252 34 H 4.128464 4.782015 5.735661 0.974172 3.236192 35 H 2.848533 2.275188 6.230400 3.357364 4.115194 36 H 2.453992 7.228465 10.618363 6.048546 6.863895 37 H 4.432417 8.683147 11.343692 6.556727 7.249403 38 H 6.777503 10.755956 12.651022 7.953291 8.739096 39 H 7.115118 9.725110 9.756136 5.781475 7.442514 40 H 4.915015 7.361515 7.990903 3.628513 5.628435 41 H 6.571699 4.511284 2.587176 2.247395 3.718535 42 H 8.877151 4.500964 2.596279 5.987310 6.032045 43 H 7.362244 2.555049 4.506451 5.765074 5.382113 44 H 4.131201 2.333131 6.145443 3.360438 2.075464 45 H 3.541154 3.867595 6.737485 2.709960 2.045663 46 H 4.208649 4.652330 5.517005 2.615210 5.169288 47 H 3.467444 4.385020 6.609522 3.938050 5.954706 48 H 4.613127 3.475184 4.914386 3.347661 5.237916 6 7 8 9 10 6 N 0.000000 7 N 2.261302 0.000000 8 N 4.471186 6.430115 0.000000 9 N 9.126631 11.223829 7.624511 0.000000 10 C 1.320033 1.359443 5.757302 9.913702 0.000000 11 C 2.203450 1.321397 5.648806 11.281601 2.088150 12 C 2.437919 3.601971 3.345265 9.962269 3.474752 13 C 3.300974 4.375613 2.955813 9.967996 4.273147 14 C 4.630186 5.868076 2.474419 10.036980 5.726449 15 C 5.748233 6.878335 3.182462 10.375655 6.760876 16 C 4.755497 6.435848 1.302899 8.885210 6.014368 17 C 6.081174 8.070161 2.305104 7.760337 7.399292 18 C 5.278265 7.382672 1.379641 6.862173 6.585090 19 C 8.204174 10.357476 6.482265 1.159829 9.076427 20 C 5.642605 7.870196 2.463343 5.387555 6.872866 21 C 6.527309 8.778708 3.726340 4.831205 7.719660 22 C 7.234696 9.490073 4.871060 3.508675 8.321035 23 C 7.159130 9.373890 5.079676 2.595306 8.150782 24 C 6.359812 8.525890 4.247614 3.509404 7.349110 25 C 5.550506 7.735044 2.868530 4.832167 6.669743 26 C 3.994925 4.276657 4.420899 11.309296 4.591390 27 C 4.335520 4.331894 5.187971 11.483578 4.667001 28 C 5.397798 4.862436 6.539030 12.798240 5.478811 29 C 6.091596 5.321156 7.209148 13.882922 6.156762 30 C 5.855077 5.272402 6.682072 13.748307 6.099420 31 C 4.875222 4.768917 5.351326 12.526727 5.365537 32 H 2.099254 2.151320 6.390919 9.632801 1.080821 33 H 3.231597 2.148640 6.123336 12.218337 3.147744 34 H 3.263749 5.011724 1.927892 8.129926 4.385548 35 H 5.106352 6.101868 3.316533 10.930988 6.141915 36 H 6.952700 8.967960 3.347847 7.718531 8.259969 37 H 6.892519 9.098589 4.065744 5.634851 8.110281 38 H 8.053039 10.292331 5.827916 3.491110 9.109420 39 H 6.621226 8.673850 4.887767 3.492385 7.488195 40 H 5.163014 7.232447 2.525459 5.645728 6.252693 41 H 4.127811 4.409946 4.938335 10.682821 4.473149 42 H 7.027766 6.028120 8.283875 14.885507 6.964696 43 H 6.654050 5.950376 7.440737 14.657821 6.873084 44 H 3.262287 3.969341 4.037156 10.875386 4.124884 45 H 2.521425 4.195863 2.736857 9.113612 3.755293 46 H 5.644542 6.908483 3.002511 9.652212 6.641910 47 H 6.655884 7.875269 3.486550 10.576361 7.731821 48 H 6.075337 6.861330 4.185026 11.332108 6.939351 11 12 13 14 15 11 C 0.000000 12 C 2.522863 0.000000 13 C 3.345491 1.553576 0.000000 14 C 4.760668 2.549360 1.563854 0.000000 15 C 5.838899 3.921388 2.560249 1.535542 0.000000 16 C 5.442649 2.967864 2.521186 1.506450 2.487551 17 C 7.220204 4.774553 4.810239 3.917106 4.684097 18 C 6.667086 4.354910 4.256366 3.668950 4.359866 19 C 10.327600 8.891707 8.889445 8.909714 9.277585 20 C 7.370527 5.318327 5.261402 4.931510 5.495366 21 C 8.339149 6.338164 6.492036 6.137616 6.787339 22 C 9.209628 7.409753 7.554134 7.334118 7.902807 23 C 9.212855 7.603314 7.588043 7.528351 7.942940 24 C 8.345603 6.779557 6.570048 6.589407 6.879613 25 C 7.381678 5.594319 5.322429 5.230000 5.568495 26 C 3.218271 2.512403 1.526217 2.538047 3.003649 27 C 3.604451 3.567638 2.533082 3.629210 3.682401 28 C 4.236667 4.702462 3.806414 4.778926 4.685139 29 C 4.540172 5.064283 4.350946 5.133686 5.126355 30 C 4.234155 4.383415 3.849065 4.427531 4.659136 31 C 3.577153 3.107952 2.563016 3.124993 3.625290 32 H 3.131762 4.461352 5.201076 6.635924 7.615405 33 H 1.080476 2.855242 3.537850 4.813219 5.837751 34 H 4.371249 2.654357 1.924564 2.489253 3.077273 35 H 4.873866 2.750316 2.166511 1.092141 2.154617 36 H 8.144234 5.732548 5.869249 4.953775 5.684011 37 H 8.577513 6.487335 6.781117 6.303455 7.067242 38 H 10.037345 8.262046 8.510506 8.263525 8.883248 39 H 8.598955 7.242868 6.914838 7.064728 7.216760 40 H 6.849104 5.128818 4.619489 4.608537 4.789829 41 H 3.910151 3.807518 2.725240 3.871151 3.833248 42 H 5.363706 6.108854 5.433798 6.185365 6.094261 43 H 4.889691 5.066510 4.698351 5.102081 5.372189 44 H 2.734618 1.090376 2.190267 2.808370 4.227248 45 H 3.309290 1.090332 2.180539 2.761532 4.198317 46 H 6.021988 4.220188 2.781465 2.169442 1.092021 47 H 6.795459 4.715589 3.510971 2.171666 1.092361 48 H 5.800593 4.242574 2.824896 2.173995 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431339 0.000000 18 C 2.226576 1.365990 0.000000 19 C 7.735073 6.613787 5.702348 0.000000 20 C 3.596597 2.537550 1.474703 4.227727 0.000000 21 C 4.716971 3.034837 2.503565 3.719631 1.400226 22 C 5.972951 4.411682 3.775488 2.453566 2.420876 23 C 6.316560 5.202827 4.266879 1.435477 2.792250 24 C 5.538507 4.939352 3.764812 2.453911 2.420979 25 C 4.155877 3.756651 2.486865 3.720255 1.399830 26 C 3.866568 6.243056 5.748794 10.259898 6.750035 27 C 4.882249 7.241111 6.555525 10.499991 7.364940 28 C 6.137910 8.534910 7.909543 11.835983 8.746478 29 C 6.585586 8.991188 8.551556 12.881144 9.539800 30 C 5.873962 8.213671 7.955309 12.695035 9.080139 31 C 4.527538 6.847842 6.598125 11.452077 7.747439 32 H 6.810179 8.017927 7.115369 8.890784 7.194389 33 H 5.697933 7.609537 7.193036 11.233196 8.048721 34 H 2.454458 4.196775 3.176989 7.072821 3.773501 35 H 2.120008 4.267098 4.329053 9.790299 5.699085 36 H 3.489749 1.079766 2.208707 6.611369 2.940003 37 H 4.822886 2.753608 2.729193 4.584779 2.161088 38 H 6.859609 5.077256 4.648689 2.675223 3.403706 39 H 6.179980 5.875719 4.633420 2.675796 3.403963 40 H 3.778589 4.022998 2.686465 4.593771 2.150872 41 H 4.904263 7.143942 6.284275 9.742328 6.906653 42 H 7.650796 10.059004 9.629417 13.899879 10.611730 43 H 6.517467 8.772517 8.654642 13.586557 9.854533 44 H 3.356756 5.095972 4.951478 9.788234 6.059614 45 H 2.578778 3.930064 3.508370 8.030058 4.422861 46 H 2.771925 4.806247 4.202868 8.591217 5.103399 47 H 2.697490 4.501110 4.416725 9.468520 5.611687 48 H 3.440361 5.716521 5.412693 10.250299 6.538801 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407659 1.399675 0.000000 24 C 2.789124 2.426586 1.399123 0.000000 25 C 2.414317 2.789103 2.407634 1.386130 0.000000 26 C 8.006224 9.042943 8.998937 7.905700 6.703369 27 C 8.679688 9.582160 9.339069 8.133346 7.057952 28 C 10.062885 10.965498 10.699683 9.473846 8.422820 29 C 10.818698 11.820990 11.682084 10.511745 9.379239 30 C 10.293821 11.396616 11.420280 10.344052 9.121980 31 C 8.937252 10.064447 10.148227 9.122593 7.868155 32 H 7.952108 8.385320 8.109728 7.361230 6.873328 33 H 9.046123 10.004071 10.065930 9.180768 8.133581 34 H 5.092731 5.979215 5.819147 4.709993 3.527826 35 H 6.793322 8.061451 8.385875 7.534825 6.162543 36 H 2.942606 4.261936 5.272382 5.281382 4.281219 37 H 1.084404 2.133415 3.385716 3.873290 3.401892 38 H 2.146906 1.083870 2.157482 3.408338 3.872947 39 H 3.873102 3.408452 2.156926 1.083986 2.147666 40 H 3.395595 3.872651 3.390814 2.142490 1.083564 41 H 8.240109 9.027660 8.652619 7.394148 6.420579 42 H 11.896721 12.887881 12.720994 11.531021 10.420423 43 H 11.021177 12.176139 12.283188 11.253327 9.998528 44 H 6.996902 8.149212 8.469676 7.717681 6.493510 45 H 5.341182 6.428761 6.724557 6.024122 4.851217 46 H 6.462134 7.449305 7.319761 6.160038 4.928542 47 H 6.817019 7.974568 8.117497 7.144958 5.828612 48 H 7.844374 8.946576 8.938591 7.825206 6.543069 26 27 28 29 30 26 C 0.000000 27 C 1.393732 0.000000 28 C 2.405798 1.385322 0.000000 29 C 2.825131 2.428868 1.384965 0.000000 30 C 2.442993 2.785990 2.380813 1.390400 0.000000 31 C 1.394880 2.378980 2.720562 2.394029 1.384295 32 H 5.561903 5.495548 6.274197 7.041996 7.094953 33 H 3.048165 3.539745 3.914680 3.897888 3.446245 34 H 3.196846 3.609058 4.993426 5.876948 5.635027 35 H 2.758217 4.039908 4.998419 5.055353 4.099143 36 H 7.296669 8.316278 9.605031 10.030912 9.208896 37 H 8.304639 9.118789 10.487567 11.128968 10.479767 38 H 10.014227 10.598253 11.982457 12.807797 12.337695 39 H 8.132943 8.176193 9.463700 10.594433 10.568342 40 H 5.898987 6.138774 7.481936 8.487296 8.321077 41 H 2.145985 1.081636 2.146035 3.402904 3.867520 42 H 3.908110 3.404799 2.147615 1.083162 2.162273 43 H 3.410097 3.868890 3.377365 2.162259 1.083393 44 H 2.752013 3.992068 4.927542 4.986715 4.058196 45 H 3.461355 4.469286 5.690200 6.121561 5.430777 46 H 3.332323 3.678335 4.770699 5.476210 5.248440 47 H 4.010371 4.743096 5.666916 5.990216 5.425908 48 H 2.668958 3.205951 3.956836 4.271207 3.876047 31 32 33 34 35 31 C 0.000000 32 H 6.402690 0.000000 33 H 2.984595 4.162586 0.000000 34 H 4.434907 5.021371 4.936373 0.000000 35 H 2.823521 7.125718 4.719489 3.491924 0.000000 36 H 7.845434 8.831647 8.538599 5.236932 5.212167 37 H 9.101082 8.409834 9.218191 5.623174 6.806090 38 H 10.990910 9.131563 10.835999 6.999915 8.928238 39 H 9.423298 7.409276 9.460490 4.996456 8.072413 40 H 7.125236 6.520876 7.560964 2.753222 5.623959 41 H 3.367009 5.156484 4.121672 3.169285 4.522464 42 H 3.386791 7.800859 4.659930 6.930333 6.062672 43 H 2.135576 7.887691 3.963490 6.556621 4.571816 44 H 2.821008 5.160811 2.697728 3.633227 2.563330 45 H 4.113632 4.604393 3.797410 2.539293 3.069931 46 H 4.258996 7.388689 6.178346 2.649137 3.061423 47 H 4.433015 8.585838 6.758491 3.890600 2.512850 48 H 3.077152 7.834075 5.640385 3.744076 2.474082 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726955 2.457491 0.000000 39 H 6.291771 4.957234 4.303280 0.000000 40 H 4.747388 4.297988 4.956503 2.472212 0.000000 41 H 8.219672 8.790731 10.066069 7.334492 5.456681 42 H 11.094840 12.212042 13.879187 11.572966 9.508785 43 H 9.718665 11.123398 13.085432 11.530035 9.239180 44 H 5.986078 7.000166 8.945414 8.242380 6.075879 45 H 4.835600 5.446652 7.240780 6.598782 4.560852 46 H 5.817129 6.899594 8.476290 6.381317 4.041161 47 H 5.393087 7.007469 8.908459 7.556009 5.157793 48 H 6.714326 8.125983 9.937096 8.086354 5.700675 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950503 2.518629 0.000000 44 H 4.474809 5.983646 4.538062 0.000000 45 H 4.538624 7.176724 6.087223 1.772035 0.000000 46 H 3.517964 6.436134 6.082908 4.762078 4.410816 47 H 4.911960 6.909729 6.006387 4.907646 4.852657 48 H 3.563948 5.172479 4.574287 4.424474 4.756059 46 47 48 46 H 0.000000 47 H 1.775994 0.000000 48 H 1.774563 1.771195 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319469 0.0729771 0.0655446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4901584588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4477029072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000027 -0.000010 0.000032 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1656 1463. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680110 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004802 -0.000004926 0.000007086 2 9 -0.000000046 0.000004848 0.000004998 3 9 0.000003858 -0.000001677 -0.000004256 4 8 0.000002993 0.000001575 -0.000003672 5 7 -0.000000827 -0.000002617 0.000010135 6 7 -0.000000344 -0.000012290 0.000000185 7 7 0.000003653 0.000003106 -0.000004765 8 7 0.000002468 -0.000004046 -0.000001795 9 7 0.000001116 -0.000003162 0.000001602 10 6 -0.000008855 0.000005796 -0.000000982 11 6 0.000007110 -0.000009804 0.000003929 12 6 0.000014952 -0.000004461 -0.000006902 13 6 -0.000002204 0.000007351 -0.000000470 14 6 0.000000117 -0.000006511 -0.000004897 15 6 -0.000000330 0.000010547 0.000005535 16 6 0.000008800 -0.000005878 0.000005684 17 6 0.000000568 0.000003048 0.000009335 18 6 -0.000003125 0.000005338 -0.000004438 19 6 0.000000958 -0.000003288 -0.000009009 20 6 -0.000001090 0.000000639 -0.000000506 21 6 0.000004021 0.000006103 -0.000006949 22 6 0.000010171 -0.000011174 -0.000001497 23 6 -0.000010981 0.000007417 -0.000004984 24 6 0.000001184 -0.000002314 0.000009637 25 6 -0.000008053 -0.000004341 0.000001509 26 6 -0.000005768 -0.000003664 -0.000001534 27 6 0.000001570 0.000001707 0.000000599 28 6 -0.000006945 0.000004311 0.000001322 29 6 -0.000002646 0.000003723 0.000000697 30 6 0.000004031 -0.000001100 -0.000002574 31 6 0.000005847 -0.000001016 0.000000878 32 1 0.000001463 -0.000004614 -0.000002876 33 1 0.000000128 0.000002771 -0.000001954 34 1 -0.000003583 0.000000641 0.000000353 35 1 0.000002254 -0.000003789 -0.000001320 36 1 -0.000001438 -0.000000554 0.000005392 37 1 -0.000004169 0.000000583 0.000000193 38 1 0.000001357 -0.000002493 -0.000002787 39 1 -0.000003591 -0.000001762 -0.000000252 40 1 -0.000000928 0.000001422 -0.000004634 41 1 -0.000002727 -0.000000201 -0.000000712 42 1 -0.000001022 -0.000000242 0.000000381 43 1 0.000000778 0.000001336 0.000001854 44 1 -0.000005878 0.000007548 -0.000000232 45 1 0.000006393 0.000005241 -0.000003650 46 1 -0.000002201 0.000003144 0.000002340 47 1 -0.000003385 0.000002753 0.000002934 48 1 -0.000000851 0.000004977 0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014952 RMS 0.000004677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018823 RMS 0.000003750 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 DE= 7.31D-09 DEPred=-1.08D-09 R=-6.79D+00 Trust test=-6.79D+00 RLast= 8.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00175 0.00238 0.00315 0.00501 Eigenvalues --- 0.00558 0.00798 0.00933 0.01224 0.01336 Eigenvalues --- 0.01457 0.01578 0.01613 0.01748 0.01795 Eigenvalues --- 0.01844 0.01999 0.02004 0.02064 0.02111 Eigenvalues --- 0.02144 0.02176 0.02213 0.02225 0.02285 Eigenvalues --- 0.02311 0.02357 0.02524 0.02596 0.02639 Eigenvalues --- 0.02967 0.03250 0.03534 0.03759 0.04343 Eigenvalues --- 0.04598 0.04697 0.04874 0.05039 0.05228 Eigenvalues --- 0.05501 0.05563 0.06299 0.06438 0.06602 Eigenvalues --- 0.07335 0.07604 0.08023 0.08484 0.09865 Eigenvalues --- 0.11622 0.11803 0.12978 0.13429 0.13768 Eigenvalues --- 0.14223 0.14838 0.14930 0.15098 0.15322 Eigenvalues --- 0.15555 0.15673 0.15893 0.16113 0.16361 Eigenvalues --- 0.16671 0.17978 0.18341 0.18717 0.19182 Eigenvalues --- 0.19370 0.19971 0.20631 0.21314 0.21621 Eigenvalues --- 0.21935 0.22480 0.23112 0.23242 0.23532 Eigenvalues --- 0.24297 0.24424 0.25357 0.25917 0.26501 Eigenvalues --- 0.27114 0.27855 0.28695 0.29044 0.29850 Eigenvalues --- 0.30259 0.31569 0.32282 0.33093 0.33293 Eigenvalues --- 0.33802 0.34261 0.34401 0.34784 0.34850 Eigenvalues --- 0.35109 0.35415 0.35523 0.35554 0.35581 Eigenvalues --- 0.35763 0.35886 0.36209 0.36235 0.36452 Eigenvalues --- 0.36856 0.37714 0.37924 0.38771 0.39245 Eigenvalues --- 0.40163 0.41286 0.42036 0.42652 0.43653 Eigenvalues --- 0.44325 0.44827 0.45673 0.46439 0.46549 Eigenvalues --- 0.46971 0.48023 0.48590 0.48954 0.49983 Eigenvalues --- 0.50216 0.50803 0.51876 0.53171 0.58256 Eigenvalues --- 0.61140 0.62393 1.27731 Eigenvalue 1 is 9.79D-08 Eigenvector: D6 D5 D7 D31 D37 1 -0.24504 -0.22810 -0.20867 0.17779 0.16728 D65 D30 D67 D63 D36 1 0.16719 0.16595 0.16542 0.16408 0.15544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 218 217 216 215 214 RFO step: Lambda=-6.40690473D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.01115 -0.06224 1.17126 0.02949 -0.12736 Iteration 1 RMS(Cart)= 0.00030531 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27555 0.00001 0.00004 0.00005 0.00009 3.27565 R2 3.24668 0.00000 0.00001 0.00002 0.00003 3.24671 R3 2.56003 0.00000 0.00001 0.00000 0.00001 2.56004 R4 2.54116 0.00001 0.00001 0.00001 0.00002 2.54119 R5 2.65379 0.00000 0.00001 0.00005 0.00005 2.65384 R6 1.84092 0.00000 0.00000 0.00001 0.00001 1.84092 R7 2.55554 -0.00001 -0.00001 0.00005 0.00004 2.55558 R8 2.54030 0.00000 -0.00001 0.00003 0.00002 2.54032 R9 2.73548 -0.00001 -0.00003 -0.00001 -0.00005 2.73543 R10 2.49450 0.00000 0.00001 -0.00002 -0.00001 2.49449 R11 2.56898 0.00000 0.00000 -0.00002 -0.00002 2.56896 R12 2.49708 0.00000 0.00000 -0.00002 -0.00002 2.49706 R13 2.46212 -0.00001 -0.00001 -0.00006 -0.00008 2.46204 R14 2.60714 0.00000 0.00000 0.00002 0.00001 2.60716 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04246 0.00000 0.00000 -0.00001 -0.00002 2.04244 R17 2.04180 0.00000 0.00001 -0.00001 0.00000 2.04181 R18 2.93583 -0.00001 -0.00003 -0.00002 -0.00005 2.93578 R19 2.06051 0.00001 0.00003 0.00001 0.00003 2.06055 R20 2.06043 -0.00001 -0.00001 0.00001 0.00000 2.06043 R21 2.95526 0.00001 0.00001 -0.00004 -0.00004 2.95522 R22 2.88413 0.00000 0.00001 0.00002 0.00003 2.88416 R23 2.90175 -0.00002 -0.00005 0.00001 -0.00004 2.90172 R24 2.84678 0.00001 0.00003 0.00000 0.00002 2.84680 R25 2.06385 0.00000 -0.00001 -0.00002 -0.00003 2.06382 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 -0.00002 -0.00001 2.06425 R28 2.06411 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00002 0.00002 2.58137 R30 2.04046 0.00001 0.00001 0.00001 0.00002 2.04048 R31 2.78679 -0.00001 -0.00003 0.00001 -0.00002 2.78677 R32 2.71266 0.00000 0.00001 -0.00001 -0.00001 2.71265 R33 2.64604 -0.00001 -0.00001 -0.00001 -0.00002 2.64602 R34 2.64530 -0.00001 -0.00001 0.00002 0.00001 2.64531 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04923 0.00000 0.00001 0.00000 0.00001 2.04924 R37 2.64500 -0.00001 -0.00003 0.00002 -0.00001 2.64500 R38 2.04822 0.00000 -0.00001 0.00001 0.00000 2.04822 R39 2.64396 -0.00001 -0.00002 0.00004 0.00001 2.64397 R40 2.61941 0.00000 0.00000 -0.00004 -0.00005 2.61936 R41 2.04844 0.00000 -0.00001 0.00001 0.00000 2.04844 R42 2.04764 0.00000 0.00001 -0.00001 -0.00001 2.04763 R43 2.63377 0.00000 0.00000 -0.00001 0.00000 2.63377 R44 2.63594 -0.00001 -0.00001 0.00000 -0.00001 2.63593 R45 2.61788 0.00000 0.00000 0.00003 0.00004 2.61792 R46 2.04400 0.00000 0.00000 0.00001 0.00000 2.04400 R47 2.61720 0.00000 0.00000 -0.00001 -0.00001 2.61719 R48 2.62748 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 -0.00003 -0.00003 2.61591 R51 2.04732 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00001 -0.00002 -0.00001 1.56326 A2 1.86095 -0.00001 -0.00002 -0.00004 -0.00006 1.86090 A3 1.91279 0.00000 0.00001 0.00002 0.00004 1.91282 A4 2.11267 0.00000 0.00000 -0.00004 -0.00003 2.11264 A5 2.25584 0.00000 -0.00001 0.00001 0.00000 2.25583 A6 1.78831 -0.00001 -0.00002 -0.00006 -0.00008 1.78823 A7 1.78571 -0.00001 -0.00001 -0.00001 -0.00002 1.78568 A8 1.95776 0.00000 -0.00001 0.00003 0.00002 1.95777 A9 2.00901 0.00001 0.00002 0.00006 0.00008 2.00909 A10 2.12275 0.00000 -0.00001 -0.00005 -0.00007 2.12268 A11 2.15140 0.00000 0.00000 -0.00001 -0.00001 2.15139 A12 1.92894 0.00000 0.00000 -0.00002 -0.00001 1.92893 A13 2.14435 0.00000 0.00000 0.00006 0.00006 2.14442 A14 2.20986 0.00000 -0.00001 -0.00004 -0.00005 2.20981 A15 1.95450 0.00000 0.00000 0.00001 0.00000 1.95450 A16 1.90090 0.00000 0.00001 0.00000 0.00002 1.90091 A17 1.86009 0.00000 -0.00005 -0.00002 -0.00007 1.86002 A18 1.93119 0.00000 0.00002 0.00005 0.00007 1.93126 A19 1.91786 0.00000 0.00002 0.00001 0.00003 1.91789 A20 1.89718 0.00000 0.00000 -0.00005 -0.00006 1.89713 A21 1.91368 0.00000 -0.00001 0.00000 -0.00001 1.91367 A22 1.92946 0.00000 -0.00002 0.00000 -0.00003 1.92943 A23 1.86953 0.00000 -0.00001 -0.00005 -0.00006 1.86948 A24 1.91507 0.00000 0.00002 -0.00001 0.00001 1.91508 A25 1.90806 0.00000 -0.00002 0.00000 -0.00002 1.90805 A26 1.92746 0.00000 0.00004 0.00006 0.00010 1.92756 A27 1.94406 -0.00001 -0.00003 0.00002 -0.00001 1.94405 A28 1.92661 0.00001 0.00004 0.00000 0.00004 1.92665 A29 1.88489 0.00000 0.00001 0.00000 0.00002 1.88491 A30 1.91487 0.00000 -0.00001 -0.00003 -0.00005 1.91483 A31 1.90233 0.00000 -0.00003 0.00002 -0.00001 1.90232 A32 1.88990 0.00000 0.00002 -0.00001 0.00001 1.88990 A33 1.92274 0.00000 -0.00001 -0.00005 -0.00006 1.92268 A34 1.92545 0.00000 -0.00001 0.00003 0.00003 1.92548 A35 1.92876 0.00000 -0.00002 0.00003 0.00001 1.92877 A36 1.89872 0.00000 0.00001 0.00000 0.00001 1.89873 A37 1.89657 0.00000 0.00001 -0.00003 -0.00002 1.89655 A38 1.89086 0.00000 0.00002 0.00001 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0.00004 -0.00018 -0.00013 -0.78764 D65 -1.76478 0.00000 0.00005 -0.00020 -0.00015 -1.76493 D66 1.36137 0.00000 0.00002 -0.00018 -0.00015 1.36121 D67 0.30955 0.00000 0.00002 -0.00020 -0.00018 0.30938 D68 -2.84748 0.00000 -0.00001 -0.00017 -0.00018 -2.84767 D69 -0.01470 0.00000 0.00004 -0.00004 0.00000 -0.01470 D70 3.13756 0.00000 0.00013 -0.00003 0.00011 3.13767 D71 3.10441 0.00000 -0.00006 0.00002 -0.00004 3.10437 D72 -0.02652 0.00000 0.00003 0.00004 0.00007 -0.02645 D73 2.83198 0.00000 0.00008 0.00018 0.00027 2.83224 D74 -0.30740 0.00000 0.00002 0.00013 0.00016 -0.30724 D75 -0.32077 0.00000 -0.00002 0.00017 0.00015 -0.32062 D76 2.82304 0.00000 -0.00007 0.00012 0.00004 2.82308 D77 3.13253 0.00000 -0.00008 -0.00003 -0.00011 3.13242 D78 -0.02778 0.00000 0.00001 -0.00006 -0.00005 -0.02783 D79 -0.01127 0.00000 -0.00002 0.00003 0.00000 -0.01127 D80 3.11161 0.00000 0.00007 -0.00001 0.00006 3.11167 D81 -3.13610 0.00000 0.00002 0.00011 0.00012 -3.13598 D82 -0.00099 0.00000 0.00007 0.00003 0.00010 -0.00089 D83 0.00766 0.00000 -0.00004 0.00006 0.00002 0.00768 D84 -3.14041 0.00000 0.00002 -0.00002 0.00000 -3.14042 D85 0.00720 0.00000 0.00008 -0.00007 0.00000 0.00721 D86 3.13913 0.00000 0.00006 0.00002 0.00008 3.13921 D87 -3.11593 0.00000 -0.00001 -0.00004 -0.00005 -3.11598 D88 0.01600 0.00000 -0.00003 0.00006 0.00003 0.01602 D89 3.13814 0.00000 -0.00006 0.00002 -0.00004 3.13810 D90 0.00055 0.00000 -0.00007 0.00004 -0.00003 0.00053 D91 0.00620 0.00000 -0.00004 -0.00008 -0.00012 0.00608 D92 -3.13139 0.00000 -0.00005 -0.00006 -0.00011 -3.13150 D93 3.14150 0.00000 0.00000 0.00006 0.00006 3.14155 D94 0.00299 0.00000 0.00002 -0.00001 0.00001 0.00300 D95 -0.00411 0.00000 0.00001 0.00004 0.00005 -0.00406 D96 3.14058 0.00000 0.00003 -0.00003 0.00000 3.14058 D97 -0.00006 0.00000 0.00005 -0.00009 -0.00004 -0.00011 D98 -3.13515 0.00000 -0.00001 -0.00001 -0.00002 -3.13517 D99 3.13843 0.00000 0.00002 -0.00002 0.00000 3.13844 D100 0.00335 0.00000 -0.00003 0.00005 0.00002 0.00337 D101 -3.10966 0.00000 0.00011 0.00003 0.00015 -3.10951 D102 0.02694 0.00000 0.00011 0.00005 0.00017 0.02710 D103 0.00174 0.00000 -0.00002 0.00004 0.00001 0.00175 D104 3.13834 0.00000 -0.00003 0.00006 0.00003 3.13837 D105 -0.02223 0.00000 -0.00007 -0.00007 -0.00014 -0.02237 D106 3.10866 0.00000 -0.00009 -0.00004 -0.00014 3.10852 D107 -3.13287 0.00000 0.00007 -0.00007 0.00000 -3.13288 D108 -0.00198 0.00000 0.00005 -0.00005 0.00000 -0.00198 D109 3.13925 0.00000 0.00000 0.00009 0.00008 3.13933 D110 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00035 D111 0.00269 0.00000 0.00000 0.00007 0.00006 0.00275 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14048 0.00000 0.00001 -0.00013 -0.00012 -3.14060 D114 0.00050 0.00000 0.00004 -0.00004 0.00000 0.00050 D115 -0.00087 0.00000 0.00001 -0.00007 -0.00005 -0.00092 D116 3.14011 0.00000 0.00004 0.00003 0.00006 3.14018 D117 0.00066 0.00000 0.00001 0.00006 0.00006 0.00073 D118 3.14119 0.00000 -0.00002 0.00009 0.00007 3.14126 D119 -3.14031 0.00000 -0.00001 -0.00004 -0.00006 -3.14037 D120 0.00021 0.00000 -0.00004 -0.00001 -0.00005 0.00016 D121 3.13186 0.00000 -0.00006 0.00002 -0.00004 3.13182 D122 0.00079 0.00000 -0.00004 0.00000 -0.00004 0.00075 D123 -0.00869 0.00000 -0.00004 -0.00001 -0.00005 -0.00873 D124 -3.13976 0.00000 -0.00002 -0.00003 -0.00005 -3.13981 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001127 0.000006 NO RMS Displacement 0.000305 0.000004 NO Predicted change in Energy=-9.205269D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992872 7.927505 6.676784 2 9 0 -2.008350 10.811846 2.835353 3 9 0 2.410912 9.470963 -0.001022 4 8 0 1.072845 8.393768 4.469935 5 7 0 1.117303 11.168751 5.085157 6 7 0 2.149970 10.905535 5.917733 7 7 0 2.702115 12.547707 4.464429 8 7 0 -0.511278 7.358170 6.485947 9 7 0 3.789852 4.282543 11.978957 10 6 0 3.071236 11.756909 5.506759 11 6 0 1.466724 12.143094 4.227454 12 6 0 -0.105305 10.396085 5.144753 13 6 0 -0.064830 9.169060 4.192765 14 6 0 -1.365239 8.319058 4.371694 15 6 0 -1.373327 7.103737 3.433208 16 6 0 -1.499184 7.859026 5.799930 17 6 0 -2.209111 7.235877 8.040301 18 6 0 -0.890760 7.007400 7.765158 19 6 0 2.998102 4.744937 11.268654 20 6 0 0.109962 6.429581 8.681349 21 6 0 -0.108137 6.399093 10.064139 22 6 0 0.833088 5.844363 10.916349 23 6 0 2.017808 5.316900 10.389755 24 6 0 2.251564 5.349705 9.010681 25 6 0 1.300955 5.903337 8.167399 26 6 0 0.061665 9.652645 2.750707 27 6 0 1.187244 9.326251 1.996368 28 6 0 1.312305 9.800758 0.700847 29 6 0 0.351659 10.601201 0.105397 30 6 0 -0.776962 10.932966 0.846579 31 6 0 -0.900379 10.457790 2.140877 32 1 0 4.041490 11.813819 5.979543 33 1 0 0.799146 12.522198 3.467156 34 1 0 0.906027 7.948110 5.319981 35 1 0 -2.220093 8.956340 4.135404 36 1 0 -2.757507 7.022348 8.945611 37 1 0 -1.011321 6.826270 10.485711 38 1 0 0.658526 5.826205 11.985917 39 1 0 3.170394 4.941318 8.605713 40 1 0 1.475842 5.925116 7.098266 41 1 0 1.960854 8.706589 2.429365 42 1 0 0.484092 10.954947 -0.909769 43 1 0 -1.560599 11.556022 0.432512 44 1 0 -0.946172 11.045529 4.899550 45 1 0 -0.211606 10.061326 6.176962 46 1 0 -0.493671 6.482509 3.614287 47 1 0 -2.269504 6.501770 3.599762 48 1 0 -1.364836 7.426031 2.389592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903600 0.000000 3 F 8.727900 5.419674 0.000000 4 O 4.649477 4.244139 4.789596 0.000000 5 N 5.471060 3.867649 5.515897 2.842711 0.000000 6 N 5.991131 5.177013 6.095715 3.092781 1.352355 7 N 7.659874 5.277839 5.430599 4.462036 2.190536 8 N 2.553208 5.243657 7.421850 2.765179 4.374360 9 N 9.349018 12.643434 13.127874 8.981632 10.103804 10 C 7.266822 5.816506 5.999769 4.047133 2.083634 11 C 6.607451 3.973198 5.090362 3.777749 1.344282 12 C 4.096224 3.021219 5.802258 2.419233 1.447527 13 C 4.035498 2.884195 4.879374 1.404352 2.488487 14 C 2.848850 2.997987 5.891251 2.441205 3.846140 15 C 3.717836 3.809299 5.631888 2.953428 5.045445 16 C 1.733397 4.215106 7.179014 2.944515 4.279158 17 C 1.718083 6.318175 9.539554 4.985926 5.938469 18 C 2.539691 6.326594 8.791117 4.078756 5.341495 19 C 8.191812 11.532238 12.234612 7.952557 9.112543 20 C 3.986181 7.607047 9.483035 4.745649 6.033828 21 C 4.704458 8.679778 10.820789 6.055458 7.002972 22 C 6.078763 9.902129 11.611665 6.936368 7.901436 23 C 6.760794 10.172186 11.197278 6.738275 7.949455 24 C 6.292554 9.279899 9.910648 5.592322 7.110385 25 C 4.975555 7.967162 8.982375 4.463801 6.103977 26 C 5.265016 2.374000 3.622704 2.358601 2.977013 27 C 6.429320 3.622528 2.346886 2.645968 3.597265 28 C 7.599701 4.074944 1.344738 4.030259 4.596912 29 C 7.843320 3.614786 2.351443 4.943891 5.070141 30 C 6.923464 2.342267 3.608104 4.795625 4.648589 31 C 5.599583 1.354716 4.065243 3.684876 3.639408 32 H 8.066711 6.891331 6.626832 4.773732 3.125204 33 H 6.767002 3.347613 4.892451 4.257277 2.133299 34 H 4.128287 4.782045 5.735576 0.974175 3.236095 35 H 2.848562 2.275493 6.230655 3.357355 4.115216 36 H 2.454034 7.228885 10.618405 6.048476 6.863667 37 H 4.432514 8.683712 11.343617 6.556703 7.249425 38 H 6.777541 10.756471 12.650764 7.953240 8.739209 39 H 7.115050 9.725201 9.755531 5.781331 7.442474 40 H 4.914938 7.361532 7.990449 3.628329 5.628221 41 H 6.571678 4.511265 2.587200 2.247297 3.718474 42 H 8.877527 4.500966 2.596279 5.987277 6.032065 43 H 7.362640 2.554980 4.506475 5.765037 5.382215 44 H 4.131539 2.333182 6.145313 3.360481 2.075468 45 H 3.540968 3.867547 6.737479 2.710075 2.045588 46 H 4.208670 4.652327 5.517057 2.615151 5.169096 47 H 3.467571 4.385120 6.609693 3.938039 5.954626 48 H 4.613241 3.475135 4.914576 3.347630 5.237847 6 7 8 9 10 6 N 0.000000 7 N 2.261346 0.000000 8 N 4.470896 6.429909 0.000000 9 N 9.126428 11.223379 7.624458 0.000000 10 C 1.320026 1.359435 5.756919 9.913219 0.000000 11 C 2.203502 1.321386 5.648786 11.281445 2.088114 12 C 2.437889 3.601933 3.345526 9.962630 3.474666 13 C 3.300939 4.375505 2.955897 9.968020 4.272991 14 C 4.629988 5.868001 2.474394 10.036875 5.726211 15 C 5.748056 6.878187 3.182307 10.375325 6.760603 16 C 4.755147 6.435698 1.302856 8.885128 6.013999 17 C 6.080565 8.069854 2.305126 7.760332 7.398691 18 C 5.277734 7.382314 1.379647 6.862148 6.584498 19 C 8.203942 10.357042 6.482207 1.159831 9.075932 20 C 5.642108 7.869761 2.463332 5.387539 6.872234 21 C 6.526849 8.778367 3.726367 4.831214 7.719088 22 C 7.234349 9.489750 4.871077 3.508685 8.320528 23 C 7.158861 9.373491 5.079643 2.595303 8.150281 24 C 6.359551 8.525411 4.247529 3.509392 7.348577 25 C 5.550118 7.734526 2.868450 4.832138 6.669123 26 C 3.995097 4.276704 4.420962 11.309199 4.591434 27 C 4.335676 4.331736 5.187932 11.483233 4.666944 28 C 5.397973 4.862288 6.539043 12.797840 5.478791 29 C 6.091780 5.321154 7.209253 13.882652 6.156823 30 C 5.855279 5.272590 6.682233 13.748228 6.099573 31 C 4.875423 4.769131 5.351512 12.526762 5.365687 32 H 2.099201 2.151299 6.390379 9.632051 1.080812 33 H 3.231663 2.148603 6.123520 12.218305 3.147703 34 H 3.263597 5.011407 1.927760 8.129870 4.385199 35 H 5.106222 6.101992 3.316512 10.930926 6.141821 36 H 6.952015 8.967612 3.347875 7.718525 8.259299 37 H 6.892067 9.098367 4.065842 5.634856 8.109774 38 H 8.052755 10.292115 5.827952 3.491153 9.109002 39 H 6.621057 8.673331 4.887667 3.492347 7.487698 40 H 5.162624 7.231843 2.525316 5.645692 6.252039 41 H 4.127934 4.409664 4.938171 10.682328 4.473002 42 H 7.027971 6.028143 8.283972 14.885170 6.964789 43 H 6.654254 5.950674 7.440908 14.657803 6.873298 44 H 3.262268 3.969367 4.037624 10.875932 4.124844 45 H 2.521295 4.195788 2.737212 9.114228 3.755160 46 H 5.644276 6.908141 3.002253 9.651742 6.641483 47 H 6.655666 7.875151 3.486380 10.575995 7.731534 48 H 6.075244 6.861239 4.184888 11.331736 6.939162 11 12 13 14 15 11 C 0.000000 12 C 2.522846 0.000000 13 C 3.345406 1.553547 0.000000 14 C 4.760679 2.549332 1.563835 0.000000 15 C 5.838821 3.921329 2.560205 1.535522 0.000000 16 C 5.442659 2.967967 2.521219 1.506463 2.487504 17 C 7.220135 4.774632 4.810267 3.917152 4.684154 18 C 6.666966 4.355072 4.256399 3.668948 4.359810 19 C 10.327456 8.892063 8.889467 8.909610 9.277259 20 C 7.370361 5.318554 5.261435 4.931478 5.495236 21 C 8.339103 6.338479 6.492121 6.137631 6.787229 22 C 9.209605 7.410134 7.554234 7.334117 7.902638 23 C 9.212740 7.603669 7.588097 7.528281 7.942677 24 C 8.345380 6.779836 6.570043 6.589273 6.879292 25 C 7.381410 5.594528 5.322409 5.229883 5.568240 26 C 3.218277 2.512377 1.526233 2.538131 3.003655 27 C 3.604228 3.567570 2.533092 3.629294 3.682472 28 C 4.236430 4.702375 3.806447 4.779100 4.685333 29 C 4.540061 5.064187 4.350984 5.133927 5.126613 30 C 4.234248 4.383340 3.849085 4.427756 4.659324 31 C 3.577322 3.107929 2.563047 3.125190 3.625393 32 H 3.131718 4.461249 5.200883 6.635604 7.615046 33 H 1.080477 2.855296 3.537866 4.813432 5.837851 34 H 4.371029 2.654445 1.924552 2.489075 3.077065 35 H 4.874063 2.750269 2.166494 1.092125 2.154583 36 H 8.144150 5.732609 5.869279 4.953846 5.684115 37 H 8.577593 6.487702 6.781274 6.303560 7.067236 38 H 10.037431 8.262492 8.510649 8.263555 8.883093 39 H 8.598676 7.243130 6.914810 7.064560 7.216388 40 H 6.848715 5.128919 4.619392 4.608350 4.789525 41 H 3.909841 3.807458 2.725226 3.871139 3.833223 42 H 5.363611 6.108760 5.433835 6.185611 6.094529 43 H 4.889879 5.066413 4.698341 5.102279 5.372345 44 H 2.734672 1.090394 2.190307 2.808539 4.227333 45 H 3.309250 1.090330 2.180532 2.761405 4.198227 46 H 6.021739 4.220098 2.781384 2.169380 1.092020 47 H 6.795435 4.715554 3.510936 2.171661 1.092354 48 H 5.800531 4.242470 2.824818 2.173989 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431372 0.000000 18 C 2.226559 1.366000 0.000000 19 C 7.734990 6.613782 5.702321 0.000000 20 C 3.596559 2.537550 1.474695 4.227709 0.000000 21 C 4.716980 3.034835 2.503568 3.719651 1.400216 22 C 5.972947 4.411682 3.775488 2.453598 2.420871 23 C 6.316496 5.202812 4.266856 1.435472 2.792236 24 C 5.538386 4.939322 3.764768 2.453876 2.420960 25 C 4.155768 3.756645 2.486839 3.720213 1.399837 26 C 3.866663 6.243156 5.748840 10.259809 6.750037 27 C 4.882288 7.241133 6.555464 10.499664 7.364796 28 C 6.138033 8.535020 7.909541 11.835616 8.746364 29 C 6.585807 8.991421 8.551664 12.880908 9.539800 30 C 5.874216 8.213961 7.955486 12.694978 9.080239 31 C 4.527783 6.848117 6.598320 11.452125 7.747583 32 H 6.809678 8.017124 7.114574 8.890020 7.193517 33 H 5.698187 7.609760 7.193163 11.233190 8.048774 34 H 2.454247 4.196605 3.176833 7.072751 3.773387 35 H 2.120013 4.267122 4.329043 9.790236 5.699060 36 H 3.489801 1.079778 2.208719 6.611366 2.939998 37 H 4.822979 2.753635 2.729240 4.584803 2.161101 38 H 6.859629 5.077244 4.648689 2.675299 3.403697 39 H 6.179838 5.875693 4.633378 2.675725 3.403952 40 H 3.778420 4.022984 2.686426 4.593717 2.150876 41 H 4.904176 7.143823 6.284078 9.741848 6.906365 42 H 7.651025 10.059253 9.629523 13.899585 10.611714 43 H 6.517724 8.772836 8.654845 13.586559 9.854668 44 H 3.357128 5.096349 4.951895 9.788781 6.060066 45 H 2.578786 3.930040 3.508573 8.030663 4.423227 46 H 2.771803 4.806235 4.202727 8.590749 5.103165 47 H 2.697458 4.501216 4.416687 9.468159 5.611560 48 H 3.440340 5.716596 5.412643 10.249938 6.538666 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407656 1.399671 0.000000 24 C 2.789117 2.426589 1.399130 0.000000 25 C 2.414320 2.789105 2.407624 1.386106 0.000000 26 C 8.006293 9.042998 8.998902 7.905582 6.703260 27 C 8.679585 9.582016 9.338827 8.133036 7.057683 28 C 10.062814 10.965364 10.699424 9.473512 8.422554 29 C 10.818765 11.820997 11.681948 10.511514 9.379070 30 C 10.294016 11.396772 11.420296 10.343952 9.121914 31 C 8.937492 10.064668 10.148328 9.122581 7.868156 32 H 7.951263 8.384528 8.108959 7.360461 6.872484 33 H 9.046312 10.004254 10.065974 9.180677 8.133474 34 H 5.092644 5.979165 5.819101 4.709930 3.527726 35 H 6.793363 8.061484 8.385836 7.534710 6.162434 36 H 2.942570 4.261904 5.272356 5.281360 4.281228 37 H 1.084410 2.133409 3.385710 3.873291 3.401911 38 H 2.146905 1.083872 2.157492 3.408351 3.872951 39 H 3.873097 3.408450 2.156925 1.083987 2.147650 40 H 3.395592 3.872650 3.390805 2.142469 1.083561 41 H 8.239845 9.027353 8.652228 7.393707 6.420181 42 H 11.896773 12.887860 12.720814 11.530742 10.420221 43 H 11.021425 12.176355 12.283254 11.253263 9.998490 44 H 6.997475 8.149832 8.470226 7.718116 6.493886 45 H 5.341611 6.429304 6.725139 6.024661 4.851655 46 H 6.461903 7.449002 7.319367 6.159596 4.928179 47 H 6.816908 7.974378 8.117202 7.144603 5.828345 48 H 7.844270 8.946403 8.938306 7.824851 6.542789 26 27 28 29 30 26 C 0.000000 27 C 1.393731 0.000000 28 C 2.405819 1.385342 0.000000 29 C 2.825158 2.428882 1.384958 0.000000 30 C 2.442994 2.785974 2.380791 1.390397 0.000000 31 C 1.394876 2.378955 2.720541 2.394022 1.384280 32 H 5.561929 5.495488 6.274192 7.042079 7.095118 33 H 3.048198 3.539479 3.914337 3.897678 3.446332 34 H 3.196804 3.608983 4.993373 5.876913 5.634993 35 H 2.758377 4.040080 4.998705 5.055732 4.099518 36 H 7.296783 8.316310 9.605159 10.031176 9.209225 37 H 8.304817 9.118801 10.487630 11.129184 10.480112 38 H 10.014339 10.598158 11.982375 12.807869 12.337929 39 H 8.132767 8.175816 9.463274 10.594098 10.568142 40 H 5.898783 6.138434 7.481599 8.487036 8.320894 41 H 2.145973 1.081638 2.146066 3.402924 3.867506 42 H 3.908135 3.404806 2.147597 1.083161 2.162290 43 H 3.410075 3.868870 3.377355 2.162271 1.083391 44 H 2.751979 3.991973 4.927401 4.986551 4.058064 45 H 3.461347 4.469282 5.690171 6.121490 5.430688 46 H 3.332256 3.678315 4.770793 5.476360 5.248526 47 H 4.010394 4.743171 5.667132 5.990527 5.426159 48 H 2.668918 3.206021 3.957054 4.271488 3.876220 31 32 33 34 35 31 C 0.000000 32 H 6.402830 0.000000 33 H 2.984825 4.162532 0.000000 34 H 4.434895 5.020942 4.936260 0.000000 35 H 2.823851 7.125549 4.719926 3.491758 0.000000 36 H 7.845738 8.830748 8.538829 5.236765 5.212220 37 H 9.101456 8.409048 9.218540 5.623123 6.806227 38 H 10.991205 9.130854 10.836299 6.999889 8.928312 39 H 9.423203 7.408565 9.460302 4.996418 8.072262 40 H 7.125115 6.520039 7.560712 2.753088 5.623771 41 H 3.366984 5.156324 4.121340 3.169166 4.522528 42 H 3.386793 7.800984 4.659722 6.930288 6.063070 43 H 2.135536 7.887928 3.963705 6.556571 4.572164 44 H 2.820960 5.160758 2.697858 3.633374 2.563494 45 H 4.113585 4.604240 3.797441 2.539528 3.069686 46 H 4.259014 7.388164 6.178257 2.648873 3.061361 47 H 4.433164 8.585444 6.758679 3.890379 2.512821 48 H 3.077197 7.833823 5.640468 3.743870 2.474099 36 37 38 39 40 36 H 0.000000 37 H 2.336561 0.000000 38 H 4.726891 2.457466 0.000000 39 H 6.291759 4.957235 4.303288 0.000000 40 H 4.747404 4.298005 4.956504 2.472198 0.000000 41 H 8.219554 8.790571 10.065802 7.333998 5.456232 42 H 11.095126 12.212256 13.879235 11.572569 9.508491 43 H 9.719035 11.123806 13.085736 11.529866 9.239012 44 H 5.986445 7.000827 8.946116 8.242764 6.076112 45 H 4.835537 5.447058 7.241363 6.599336 4.561197 46 H 5.817164 6.899463 8.475994 6.380828 4.040764 47 H 5.393260 7.007469 8.908274 7.555597 5.157487 48 H 6.714453 8.125996 9.936946 8.085930 5.700333 41 42 43 44 45 41 H 0.000000 42 H 4.287862 0.000000 43 H 4.950486 2.518685 0.000000 44 H 4.474735 5.983482 4.537901 0.000000 45 H 4.538654 7.176651 6.087085 1.772011 0.000000 46 H 3.517850 6.436289 6.082972 4.762122 4.410759 47 H 4.911923 6.910061 6.006619 4.907790 4.852561 48 H 3.563934 5.172772 4.574419 4.424470 4.755932 46 47 48 46 H 0.000000 47 H 1.775997 0.000000 48 H 1.774553 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319429 0.0729783 0.0655459 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4952653360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4528096726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000042 0.000048 -0.000075 Rot= 1.000000 -0.000003 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3644 3584. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3644 3584. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680109 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010937 0.000001433 0.000005227 2 9 0.000003089 -0.000000666 0.000005351 3 9 -0.000003213 0.000005300 0.000000971 4 8 -0.000017166 0.000006725 0.000002372 5 7 -0.000006822 0.000004406 0.000006059 6 7 -0.000010478 -0.000002091 -0.000045932 7 7 0.000014263 -0.000009551 -0.000007760 8 7 0.000028590 -0.000002506 0.000026338 9 7 0.000000408 -0.000004068 -0.000003791 10 6 0.000021746 0.000016137 0.000029217 11 6 -0.000004223 -0.000011858 0.000016377 12 6 -0.000003388 0.000009197 0.000011377 13 6 0.000020352 -0.000004328 -0.000010302 14 6 -0.000006762 -0.000013981 -0.000006679 15 6 0.000008970 0.000006938 -0.000004319 16 6 -0.000034815 0.000010865 -0.000010562 17 6 0.000010072 0.000001423 -0.000000051 18 6 -0.000014500 -0.000001003 -0.000001393 19 6 -0.000002807 -0.000001629 0.000006186 20 6 0.000000731 -0.000004097 -0.000008779 21 6 0.000002192 0.000004222 0.000002890 22 6 0.000009128 -0.000013731 -0.000001162 23 6 -0.000006576 0.000004189 -0.000015439 24 6 0.000014879 -0.000002652 0.000022056 25 6 -0.000020298 0.000000919 -0.000004144 26 6 -0.000004450 0.000000106 0.000000055 27 6 0.000003164 0.000003026 -0.000010341 28 6 0.000000674 -0.000012185 0.000014647 29 6 -0.000000761 -0.000004976 -0.000004297 30 6 0.000000555 0.000006323 -0.000008262 31 6 -0.000006770 -0.000001461 0.000017036 32 1 0.000008505 0.000000983 0.000000526 33 1 -0.000003978 -0.000006047 -0.000001040 34 1 0.000006790 -0.000000916 0.000002163 35 1 -0.000006023 0.000007222 -0.000003593 36 1 0.000000904 0.000001448 -0.000003130 37 1 -0.000000976 0.000000359 -0.000003737 38 1 0.000004737 0.000000212 -0.000003448 39 1 -0.000004675 -0.000001828 -0.000000362 40 1 -0.000001591 0.000000714 -0.000006001 41 1 -0.000001931 0.000002311 -0.000004224 42 1 -0.000002651 0.000003272 0.000000582 43 1 0.000002122 0.000003856 -0.000001512 44 1 0.000001969 -0.000003230 -0.000003857 45 1 0.000002922 -0.000001848 -0.000001620 46 1 -0.000002972 -0.000001889 -0.000000207 47 1 -0.000006324 0.000001084 0.000002742 48 1 -0.000003548 0.000003872 0.000003768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045932 RMS 0.000009604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000029861 RMS 0.000005605 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 DE= 1.23D-08 DEPred=-9.21D-09 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.39D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00174 0.00221 0.00350 0.00535 Eigenvalues --- 0.00735 0.00805 0.00918 0.01268 0.01334 Eigenvalues --- 0.01465 0.01596 0.01635 0.01754 0.01809 Eigenvalues --- 0.01938 0.01997 0.02007 0.02041 0.02114 Eigenvalues --- 0.02136 0.02171 0.02217 0.02253 0.02283 Eigenvalues --- 0.02326 0.02440 0.02491 0.02594 0.02626 Eigenvalues --- 0.02998 0.03270 0.03689 0.03863 0.04466 Eigenvalues --- 0.04619 0.04785 0.05004 0.05156 0.05279 Eigenvalues --- 0.05500 0.05589 0.06258 0.06452 0.06610 Eigenvalues --- 0.06952 0.07609 0.07874 0.08657 0.10162 Eigenvalues --- 0.11766 0.12452 0.13004 0.13522 0.13908 Eigenvalues --- 0.14322 0.14924 0.14992 0.15101 0.15317 Eigenvalues --- 0.15556 0.15690 0.15892 0.16103 0.16394 Eigenvalues --- 0.17033 0.17580 0.18428 0.18833 0.19169 Eigenvalues --- 0.19526 0.19884 0.20625 0.21560 0.21688 Eigenvalues --- 0.22237 0.22418 0.23012 0.23172 0.23527 Eigenvalues --- 0.24226 0.24466 0.25348 0.26258 0.26691 Eigenvalues --- 0.27219 0.27874 0.28194 0.29065 0.30031 Eigenvalues --- 0.30697 0.31572 0.32491 0.33128 0.33308 Eigenvalues --- 0.34220 0.34263 0.34535 0.34772 0.34924 Eigenvalues --- 0.35177 0.35385 0.35524 0.35566 0.35679 Eigenvalues --- 0.35852 0.35981 0.36177 0.36418 0.36578 Eigenvalues --- 0.36981 0.37582 0.38069 0.38654 0.39312 Eigenvalues --- 0.40157 0.41266 0.42094 0.42706 0.43687 Eigenvalues --- 0.44234 0.44809 0.45875 0.46230 0.46731 Eigenvalues --- 0.47704 0.48080 0.48749 0.49413 0.50098 Eigenvalues --- 0.50279 0.50633 0.51845 0.53462 0.58053 Eigenvalues --- 0.61602 0.63229 1.27697 Eigenvalue 1 is 2.21D-07 Eigenvector: D75 D76 D73 D66 D74 1 0.28820 0.28262 0.27155 -0.27141 0.26597 D68 D64 D65 D67 D63 1 -0.26475 -0.24904 -0.22331 -0.21665 -0.20095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 219 218 217 216 215 RFO step: Lambda=-1.45391555D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01044 0.00858 0.07240 0.89643 0.01215 Iteration 1 RMS(Cart)= 0.00027630 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 3.27565 -0.00001 -0.00005 0.00001 -0.00004 3.27560 R2 3.24671 -0.00001 -0.00002 0.00000 -0.00003 3.24668 R3 2.56004 0.00000 0.00000 0.00000 -0.00001 2.56004 R4 2.54119 0.00000 -0.00001 0.00000 -0.00001 2.54118 R5 2.65384 -0.00001 -0.00005 0.00000 -0.00004 2.65380 R6 1.84092 0.00000 -0.00001 0.00000 0.00000 1.84092 R7 2.55558 -0.00001 -0.00005 0.00000 -0.00005 2.55554 R8 2.54032 -0.00002 -0.00003 0.00000 -0.00003 2.54030 R9 2.73543 0.00000 0.00002 0.00000 0.00001 2.73544 R10 2.49449 0.00001 0.00002 0.00000 0.00002 2.49451 R11 2.56896 0.00000 0.00002 0.00000 0.00001 2.56897 R12 2.49706 0.00002 0.00002 0.00000 0.00002 2.49708 R13 2.46204 0.00003 0.00007 0.00000 0.00007 2.46211 R14 2.60716 0.00000 -0.00002 0.00000 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04244 0.00001 0.00001 0.00000 0.00001 2.04245 R17 2.04181 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93578 0.00000 0.00002 0.00000 0.00003 2.93581 R19 2.06055 0.00000 -0.00001 0.00000 -0.00001 2.06054 R20 2.06043 0.00000 -0.00001 0.00000 -0.00001 2.06042 R21 2.95522 0.00001 0.00005 0.00000 0.00005 2.95527 R22 2.88416 -0.00001 -0.00002 -0.00001 -0.00003 2.88413 R23 2.90172 0.00000 -0.00001 -0.00001 -0.00002 2.90170 R24 2.84680 0.00001 0.00000 0.00001 0.00001 2.84681 R25 2.06382 0.00001 0.00002 0.00000 0.00002 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06425 0.00000 0.00002 0.00000 0.00002 2.06427 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06411 R29 2.58137 -0.00001 -0.00002 0.00000 -0.00002 2.58134 R30 2.04048 0.00000 -0.00001 0.00000 -0.00001 2.04047 R31 2.78677 -0.00001 -0.00001 0.00000 -0.00001 2.78676 R32 2.71265 0.00000 0.00001 0.00000 0.00001 2.71266 R33 2.64602 0.00000 0.00001 0.00000 0.00001 2.64603 R34 2.64531 -0.00001 -0.00002 0.00000 -0.00002 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64500 -0.00001 -0.00002 0.00000 -0.00002 2.64498 R38 2.04822 0.00000 -0.00001 0.00000 -0.00001 2.04821 R39 2.64397 -0.00001 -0.00003 0.00000 -0.00004 2.64394 R40 2.61936 0.00002 0.00004 0.00000 0.00004 2.61940 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04763 0.00001 0.00001 0.00000 0.00001 2.04765 R43 2.63377 0.00000 0.00001 0.00000 0.00001 2.63378 R44 2.63593 0.00000 0.00000 -0.00001 -0.00001 2.63592 R45 2.61792 -0.00001 -0.00003 0.00000 -0.00004 2.61788 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61719 0.00000 0.00001 0.00000 0.00001 2.61720 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 2.61591 0.00001 0.00003 0.00000 0.00003 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56326 0.00000 0.00002 0.00000 0.00002 1.56327 A2 1.86090 0.00001 0.00004 -0.00001 0.00003 1.86093 A3 1.91282 -0.00001 -0.00002 0.00000 -0.00003 1.91279 A4 2.11264 0.00001 0.00003 0.00000 0.00004 2.11267 A5 2.25583 0.00000 -0.00001 0.00000 -0.00001 2.25583 A6 1.78823 0.00002 0.00006 0.00000 0.00006 1.78829 A7 1.78568 0.00000 0.00001 0.00000 0.00001 1.78569 A8 1.95777 -0.00001 -0.00003 0.00000 -0.00003 1.95774 A9 2.00909 -0.00002 -0.00006 0.00000 -0.00006 2.00903 A10 2.12268 0.00001 0.00005 0.00000 0.00005 2.12274 A11 2.15139 0.00001 0.00001 0.00000 0.00001 2.15140 A12 1.92893 0.00001 0.00002 0.00000 0.00002 1.92895 A13 2.14442 -0.00001 -0.00006 0.00000 -0.00006 2.14436 A14 2.20981 0.00000 0.00004 0.00000 0.00004 2.20985 A15 1.95450 0.00000 0.00000 0.00001 0.00001 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86002 0.00000 0.00002 0.00000 0.00002 1.86003 A18 1.93126 -0.00001 -0.00005 0.00000 -0.00004 1.93122 A19 1.91789 0.00000 -0.00001 -0.00002 -0.00003 1.91786 A20 1.89713 0.00000 0.00005 0.00000 0.00005 1.89718 A21 1.91367 -0.00001 -0.00001 -0.00001 -0.00001 1.91366 A22 1.92943 0.00000 0.00001 0.00000 0.00001 1.92944 A23 1.86948 0.00001 0.00005 0.00000 0.00005 1.86953 A24 1.91508 0.00000 0.00001 0.00000 0.00001 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92756 -0.00001 -0.00006 0.00000 -0.00006 1.92750 A27 1.94405 0.00000 -0.00002 0.00000 -0.00002 1.94403 A28 1.92665 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91483 0.00000 0.00003 0.00000 0.00004 1.91486 A31 1.90232 0.00000 -0.00002 0.00000 -0.00002 1.90230 A32 1.88990 0.00000 0.00001 0.00000 0.00001 1.88991 A33 1.92268 0.00000 0.00005 0.00000 0.00005 1.92272 A34 1.92548 0.00000 -0.00003 0.00000 -0.00003 1.92544 A35 1.92877 0.00000 -0.00003 0.00000 -0.00004 1.92873 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89655 0.00000 0.00003 0.00000 0.00003 1.89659 A38 1.89089 0.00000 -0.00001 0.00000 -0.00001 1.89089 A39 1.98475 -0.00001 -0.00001 0.00000 -0.00001 1.98474 A40 2.14617 0.00000 0.00001 -0.00001 0.00000 2.14617 A41 2.15218 0.00001 0.00000 0.00001 0.00000 2.15218 A42 1.92597 0.00000 -0.00001 0.00000 -0.00001 1.92596 A43 2.10984 0.00000 -0.00001 -0.00001 -0.00001 2.10983 A44 2.24716 0.00000 0.00002 0.00000 0.00002 2.24718 A45 1.99292 0.00001 0.00003 0.00000 0.00003 1.99294 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08174 A47 2.20846 0.00000 -0.00002 0.00000 -0.00002 2.20845 A48 2.11341 0.00000 -0.00002 0.00000 -0.00001 2.11340 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07935 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 -0.00001 0.00000 -0.00001 2.10633 A52 2.10026 0.00000 -0.00003 0.00000 -0.00003 2.10023 A53 2.07644 0.00000 0.00004 0.00000 0.00004 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09929 0.00000 0.00002 0.00000 0.00002 2.09931 A56 2.09586 0.00000 -0.00002 0.00000 -0.00002 2.09584 A57 2.09189 -0.00001 -0.00004 0.00000 -0.00004 2.09185 A58 2.09294 0.00000 0.00003 0.00000 0.00002 2.09297 A59 2.09834 0.00000 0.00002 0.00000 0.00002 2.09836 A60 2.08799 0.00000 -0.00001 0.00000 -0.00001 2.08798 A61 2.09557 0.00000 0.00001 0.00000 0.00001 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08521 0.00000 -0.00001 0.00000 -0.00001 2.08520 A65 2.09165 0.00000 0.00001 0.00000 0.00001 2.09166 A66 2.09916 0.00001 0.00001 0.00000 0.00001 2.09917 A67 2.13982 -0.00002 -0.00003 0.00000 -0.00003 2.13979 A68 2.04379 0.00001 0.00002 0.00000 0.00002 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08876 0.00000 0.00002 0.00000 0.00002 2.08878 A71 2.10136 0.00000 -0.00001 0.00000 -0.00001 2.10135 A72 2.06900 0.00000 0.00002 0.00000 0.00002 2.06901 A73 2.07603 0.00000 -0.00002 0.00000 -0.00002 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06207 0.00000 0.00001 0.00000 0.00001 2.06208 A76 2.10238 0.00000 0.00002 0.00000 0.00002 2.10240 A77 2.11873 0.00000 -0.00003 0.00000 -0.00003 2.11871 A78 2.08161 0.00000 -0.00001 0.00000 -0.00001 2.08160 A79 2.11838 0.00000 -0.00003 0.00000 -0.00003 2.11835 A80 2.08320 0.00001 0.00004 0.00000 0.00004 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05163 0.00001 0.00002 0.00000 0.00002 2.05165 A83 2.14769 0.00000 -0.00002 0.00000 -0.00002 2.14767 A84 3.14137 0.00000 0.00004 0.00001 0.00005 3.14142 A85 3.14197 0.00000 0.00002 0.00000 0.00002 3.14199 D1 0.00029 0.00000 -0.00006 -0.00001 -0.00007 0.00022 D2 3.12778 0.00000 -0.00009 0.00001 -0.00008 3.12770 D3 0.00807 0.00000 0.00001 0.00000 0.00001 0.00809 D4 -3.11305 0.00000 0.00007 -0.00001 0.00006 -3.11299 D5 1.26229 0.00000 -0.00027 -0.00001 -0.00028 1.26201 D6 -0.85131 -0.00001 -0.00029 -0.00001 -0.00030 -0.85161 D7 -2.95226 0.00000 -0.00025 -0.00001 -0.00026 -2.95252 D8 0.00502 0.00001 0.00013 -0.00001 0.00012 0.00514 D9 3.08635 0.00001 0.00018 -0.00001 0.00017 3.08652 D10 -0.00616 0.00000 -0.00004 0.00000 -0.00004 -0.00620 D11 -3.14031 0.00000 -0.00013 0.00002 -0.00011 -3.14043 D12 -3.08107 0.00000 -0.00010 0.00001 -0.00009 -3.08116 D13 0.06796 0.00000 -0.00019 0.00002 -0.00017 0.06780 D14 -1.58411 0.00000 0.00003 -0.00001 0.00002 -1.58409 D15 2.55735 0.00000 0.00009 -0.00003 0.00007 2.55741 D16 0.51360 0.00000 0.00002 -0.00002 0.00000 0.51360 D17 1.48415 0.00000 0.00009 -0.00002 0.00007 1.48422 D18 -0.65758 0.00000 0.00015 -0.00003 0.00012 -0.65746 D19 -2.70133 0.00000 0.00008 -0.00003 0.00006 -2.70127 D20 -0.00245 -0.00001 -0.00018 0.00001 -0.00017 -0.00262 D21 3.13204 0.00000 -0.00004 0.00000 -0.00004 3.13200 D22 -0.00106 0.00001 0.00016 -0.00001 0.00014 -0.00092 D23 -3.13543 0.00000 0.00001 0.00000 0.00001 -3.13541 D24 0.00428 0.00000 -0.00006 0.00001 -0.00006 0.00422 D25 3.13809 0.00000 0.00003 -0.00001 0.00002 3.13811 D26 -0.00859 0.00000 0.00010 0.00001 0.00010 -0.00849 D27 -3.13602 0.00000 0.00012 -0.00001 0.00011 -3.13591 D28 0.01522 0.00000 -0.00009 -0.00001 -0.00009 0.01513 D29 -3.13630 0.00000 -0.00007 0.00000 -0.00007 -3.13636 D30 0.95100 0.00000 0.00019 0.00001 0.00020 0.95120 D31 3.07324 0.00001 0.00020 0.00001 0.00021 3.07345 D32 -1.09360 0.00000 0.00013 0.00001 0.00015 -1.09345 D33 3.07540 0.00000 0.00015 0.00003 0.00018 3.07558 D34 -1.08554 0.00001 0.00016 0.00002 0.00019 -1.08536 D35 1.03081 0.00000 0.00009 0.00003 0.00012 1.03093 D36 -1.11262 0.00000 0.00018 0.00001 0.00020 -1.11243 D37 1.00962 0.00000 0.00019 0.00001 0.00020 1.00982 D38 3.12597 0.00000 0.00012 0.00001 0.00014 3.12611 D39 -1.04178 0.00000 0.00009 -0.00002 0.00007 -1.04171 D40 1.08996 0.00000 0.00012 -0.00001 0.00011 1.09007 D41 -3.13013 0.00000 0.00013 -0.00001 0.00011 -3.13002 D42 3.12864 0.00000 0.00008 -0.00001 0.00007 3.12871 D43 -1.02280 0.00000 0.00011 0.00000 0.00011 -1.02269 D44 1.04029 0.00000 0.00012 -0.00001 0.00011 1.04040 D45 1.02407 0.00000 0.00011 -0.00001 0.00010 1.02417 D46 -3.12737 0.00001 0.00014 -0.00001 0.00014 -3.12723 D47 -1.06428 0.00000 0.00015 -0.00001 0.00014 -1.06413 D48 -0.02906 0.00000 -0.00002 0.00001 -0.00001 -0.02907 D49 -3.13860 0.00000 -0.00001 0.00002 0.00001 -3.13860 D50 2.04322 0.00000 0.00001 0.00000 0.00001 2.04323 D51 -1.06632 0.00000 0.00001 0.00001 0.00002 -1.06630 D52 -2.13120 0.00000 -0.00002 0.00000 -0.00001 -2.13121 D53 1.04245 0.00000 -0.00001 0.00002 0.00000 1.04245 D54 1.00669 0.00000 0.00010 -0.00002 0.00008 1.00677 D55 3.10324 0.00000 0.00010 -0.00002 0.00008 3.10332 D56 -1.08925 0.00000 0.00005 -0.00002 0.00003 -1.08922 D57 -1.13187 0.00000 0.00008 -0.00002 0.00006 -1.13181 D58 0.96468 0.00000 0.00009 -0.00002 0.00006 0.96474 D59 3.05538 0.00000 0.00004 -0.00003 0.00001 3.05539 D60 3.08469 0.00000 0.00006 -0.00002 0.00004 3.08473 D61 -1.10195 0.00000 0.00007 -0.00002 0.00005 -1.10191 D62 0.98874 0.00000 0.00002 -0.00002 0.00000 0.98874 D63 2.36941 0.00000 0.00019 0.00003 0.00022 2.36962 D64 -0.78764 0.00000 0.00016 0.00004 0.00020 -0.78743 D65 -1.76493 0.00000 0.00019 0.00003 0.00022 -1.76470 D66 1.36121 0.00000 0.00016 0.00005 0.00021 1.36142 D67 0.30938 0.00000 0.00019 0.00003 0.00022 0.30960 D68 -2.84767 0.00000 0.00016 0.00004 0.00021 -2.84746 D69 -0.01470 0.00000 0.00004 0.00000 0.00004 -0.01466 D70 3.13767 0.00000 0.00002 -0.00001 0.00001 3.13768 D71 3.10437 0.00000 -0.00002 0.00001 -0.00001 3.10436 D72 -0.02645 0.00000 -0.00004 0.00000 -0.00004 -0.02649 D73 2.83224 0.00000 -0.00019 -0.00003 -0.00022 2.83202 D74 -0.30724 0.00000 -0.00014 -0.00002 -0.00016 -0.30740 D75 -0.32062 0.00000 -0.00017 -0.00002 -0.00019 -0.32081 D76 2.82308 0.00000 -0.00012 -0.00001 -0.00013 2.82295 D77 3.13242 0.00000 0.00003 0.00001 0.00004 3.13246 D78 -0.02783 0.00000 0.00006 0.00000 0.00006 -0.02777 D79 -0.01127 0.00000 -0.00002 0.00000 -0.00002 -0.01129 D80 3.11167 0.00000 0.00001 -0.00001 0.00000 3.11167 D81 -3.13598 0.00000 -0.00011 -0.00001 -0.00012 -3.13610 D82 -0.00089 0.00000 -0.00003 -0.00001 -0.00004 -0.00093 D83 0.00768 0.00000 -0.00006 0.00000 -0.00006 0.00762 D84 -3.14042 0.00000 0.00002 0.00000 0.00002 -3.14040 D85 0.00721 0.00000 0.00007 0.00000 0.00007 0.00728 D86 3.13921 0.00000 -0.00002 -0.00001 -0.00003 3.13918 D87 -3.11598 0.00000 0.00004 0.00000 0.00004 -3.11594 D88 0.01602 0.00000 -0.00006 0.00000 -0.00006 0.01597 D89 3.13810 0.00000 -0.00002 0.00000 -0.00001 3.13809 D90 0.00053 0.00000 -0.00004 0.00000 -0.00004 0.00049 D91 0.00608 0.00000 0.00008 0.00001 0.00009 0.00616 D92 -3.13150 0.00000 0.00005 0.00001 0.00006 -3.13144 D93 3.14155 0.00000 -0.00006 0.00000 -0.00006 3.14149 D94 0.00300 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00406 0.00000 -0.00004 0.00000 -0.00004 -0.00409 D96 3.14058 0.00000 0.00003 0.00000 0.00003 3.14061 D97 -0.00011 0.00000 0.00009 0.00000 0.00009 -0.00002 D98 -3.13517 0.00000 0.00001 0.00000 0.00001 -3.13516 D99 3.13844 0.00000 0.00002 0.00000 0.00002 3.13846 D100 0.00337 0.00000 -0.00006 0.00000 -0.00006 0.00331 D101 -3.10951 0.00000 -0.00004 0.00001 -0.00002 -3.10954 D102 0.02710 0.00000 -0.00006 0.00001 -0.00004 0.02706 D103 0.00175 0.00000 -0.00004 0.00000 -0.00004 0.00172 D104 3.13837 0.00000 -0.00006 0.00000 -0.00006 3.13831 D105 -0.02237 0.00000 0.00007 0.00000 0.00006 -0.02231 D106 3.10852 0.00000 0.00005 -0.00002 0.00003 3.10855 D107 -3.13288 0.00000 0.00007 0.00001 0.00008 -3.13280 D108 -0.00198 0.00000 0.00005 0.00000 0.00005 -0.00194 D109 3.13933 0.00000 -0.00009 0.00000 -0.00009 3.13924 D110 -0.00035 0.00000 -0.00002 0.00000 -0.00002 -0.00037 D111 0.00275 0.00000 -0.00007 0.00000 -0.00007 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14060 0.00000 0.00013 0.00000 0.00014 -3.14047 D114 0.00050 0.00000 0.00003 0.00000 0.00003 0.00053 D115 -0.00092 0.00000 0.00007 0.00000 0.00006 -0.00086 D116 3.14018 0.00000 -0.00003 -0.00001 -0.00004 3.14014 D117 0.00073 0.00000 -0.00006 0.00000 -0.00005 0.00067 D118 3.14126 0.00000 -0.00009 -0.00001 -0.00009 3.14117 D119 -3.14037 0.00000 0.00004 0.00001 0.00005 -3.14032 D120 0.00016 0.00000 0.00001 0.00000 0.00001 0.00017 D121 3.13182 0.00000 -0.00002 -0.00001 -0.00003 3.13179 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00873 0.00000 0.00001 0.00000 0.00001 -0.00872 D124 -3.13981 0.00000 0.00003 0.00001 0.00004 -3.13977 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001038 0.000006 NO RMS Displacement 0.000276 0.000004 NO Predicted change in Energy=-2.049047D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.927195 6.676593 2 9 0 -2.008204 10.811988 2.835812 3 9 0 2.410637 9.471206 -0.001276 4 8 0 1.072957 8.393543 4.469769 5 7 0 1.117566 11.168618 5.085067 6 7 0 2.150439 10.905411 5.917349 7 7 0 2.702104 12.547850 4.464210 8 7 0 -0.511195 7.358203 6.485990 9 7 0 3.789654 4.282861 11.979354 10 6 0 3.071522 11.757022 5.506422 11 6 0 1.466706 12.143103 4.227433 12 6 0 -0.104992 10.395872 5.144852 13 6 0 -0.064663 9.168924 4.192734 14 6 0 -1.365143 8.318981 4.371639 15 6 0 -1.373290 7.103715 3.433097 16 6 0 -1.499141 7.858936 5.799871 17 6 0 -2.209200 7.235571 8.040135 18 6 0 -0.890807 7.007269 7.765109 19 6 0 2.997926 4.745194 11.268987 20 6 0 0.109869 6.429491 8.681368 21 6 0 -0.108305 6.399087 10.064152 22 6 0 0.832893 5.844435 10.916443 23 6 0 2.017681 5.317050 10.389952 24 6 0 2.251538 5.349797 9.010912 25 6 0 1.300904 5.903274 8.167519 26 6 0 0.061700 9.652635 2.750723 27 6 0 1.187178 9.326268 1.996217 28 6 0 1.312090 9.800874 0.700738 29 6 0 0.351379 10.601382 0.105466 30 6 0 -0.777115 10.933171 0.846825 31 6 0 -0.900385 10.457893 2.141118 32 1 0 4.041857 11.814021 5.979043 33 1 0 0.798916 12.522143 3.467285 34 1 0 0.906292 7.948011 5.319909 35 1 0 -2.219960 8.956326 4.135336 36 1 0 -2.757684 7.021886 8.945348 37 1 0 -1.011547 6.826256 10.485610 38 1 0 0.658310 5.826356 11.986004 39 1 0 3.170412 4.941444 8.606024 40 1 0 1.475847 5.925010 7.098387 41 1 0 1.960839 8.706566 2.429058 42 1 0 0.483697 10.955250 -0.909673 43 1 0 -1.560729 11.556349 0.432899 44 1 0 -0.945939 11.045277 4.899843 45 1 0 -0.211057 10.060989 6.177040 46 1 0 -0.493723 6.482359 3.614165 47 1 0 -2.269557 6.501850 3.599586 48 1 0 -1.364749 7.426097 2.389513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903391 0.000000 3 F 8.727887 5.419679 0.000000 4 O 4.649588 4.244084 4.789675 0.000000 5 N 5.471346 3.867398 5.515806 2.842820 0.000000 6 N 5.991666 5.176766 6.095470 3.092884 1.352331 7 N 7.660160 5.277490 5.430585 4.462333 2.190549 8 N 2.553212 5.243422 7.422028 2.765252 4.374325 9 N 9.348975 12.643141 13.128446 8.981760 10.103707 10 C 7.267322 5.816259 5.999705 4.047456 2.083676 11 C 6.607591 3.972842 5.090385 3.777958 1.344267 12 C 4.096408 3.021099 5.802243 2.419219 1.447535 13 C 4.035587 2.884138 4.879365 1.404331 2.488513 14 C 2.848836 2.997896 5.891224 2.441213 3.846200 15 C 3.717727 3.809351 5.631877 2.953383 5.045474 16 C 1.733374 4.214892 7.179073 2.944599 4.279264 17 C 1.718068 6.317922 9.539666 4.986077 5.938742 18 C 2.539662 6.326329 8.791317 4.078896 5.341631 19 C 8.191769 11.531946 12.235151 7.952693 9.112464 20 C 3.986145 7.606776 9.483347 4.745799 6.033918 21 C 4.704413 8.679414 10.821082 6.055605 7.003034 22 C 6.078719 9.901768 11.612033 6.936511 7.901450 23 C 6.760747 10.171879 11.197724 6.738388 7.949394 24 C 6.292539 9.279698 9.911148 5.592443 7.110333 25 C 4.975518 7.966980 8.982809 4.463939 6.104014 26 C 5.264990 2.373993 3.622695 2.358617 2.976948 27 C 6.429331 3.622534 2.346878 2.646031 3.597234 28 C 7.599629 4.074953 1.344734 4.030305 4.596836 29 C 7.843158 3.614799 2.351433 4.943922 5.070031 30 C 6.923275 2.342292 3.608099 4.795644 4.648434 31 C 5.599424 1.354712 4.065252 3.684866 3.639243 32 H 8.067320 6.891097 6.626755 4.774091 3.125255 33 H 6.766905 3.347135 4.892522 4.257395 2.133256 34 H 4.128516 4.781986 5.735693 0.974173 3.236062 35 H 2.848600 2.275321 6.230496 3.357361 4.115252 36 H 2.454008 7.228626 10.618512 6.048642 6.864017 37 H 4.432426 8.683249 11.343804 6.556820 7.249490 38 H 6.777509 10.756061 12.651105 7.953374 8.739200 39 H 7.115033 9.725055 9.756106 5.781428 7.442380 40 H 4.914902 7.361435 7.990904 3.628444 5.628255 41 H 6.571788 4.511270 2.587183 2.247403 3.718493 42 H 8.877343 4.500972 2.596281 5.987318 6.031933 43 H 7.362442 2.555053 4.506449 5.765064 5.382031 44 H 4.131499 2.333035 6.145345 3.360447 2.075470 45 H 3.541359 3.867499 6.737412 2.709953 2.045603 46 H 4.208545 4.652438 5.517239 2.615181 5.169220 47 H 3.467390 4.385083 6.609652 3.938036 5.954661 48 H 4.613133 3.475266 4.914457 3.347511 5.237782 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 4.471055 6.430033 0.000000 9 N 9.126505 11.223644 7.624439 0.000000 10 C 1.320036 1.359443 5.757172 9.913507 0.000000 11 C 2.203449 1.321398 5.648756 11.281478 2.088134 12 C 2.437898 3.601953 3.345309 9.962308 3.474723 13 C 3.300963 4.375595 2.955863 9.967989 4.273135 14 C 4.630136 5.868083 2.474430 10.036908 5.726417 15 C 5.748136 6.878273 3.182472 10.375534 6.760791 16 C 4.755444 6.435866 1.302893 8.885137 6.014329 17 C 6.081151 8.070220 2.305130 7.760296 7.399273 18 C 5.278154 7.382614 1.379639 6.862140 6.584973 19 C 8.204056 10.357313 6.482191 1.159830 9.076249 20 C 5.642481 7.870097 2.463313 5.387536 6.872719 21 C 6.527240 8.778669 3.726321 4.831200 7.719564 22 C 7.234662 9.490049 4.871034 3.508665 8.320965 23 C 7.159020 9.373756 5.079610 2.595310 8.150624 24 C 6.359654 8.525695 4.247543 3.509387 7.348902 25 C 5.550347 7.734872 2.868460 4.832153 6.669550 26 C 3.994972 4.276686 4.420956 11.309277 4.591444 27 C 4.335532 4.331810 5.188045 11.483546 4.666997 28 C 5.397764 4.862277 6.539124 12.798201 5.478751 29 C 6.091554 5.321023 7.209253 13.882890 6.156704 30 C 5.855045 5.272345 6.682162 13.748279 6.099392 31 C 4.875215 4.768920 5.351398 12.526706 5.365543 32 H 2.099248 2.151316 6.390744 9.632534 1.080819 33 H 3.231602 2.148638 6.123337 12.218248 3.147734 34 H 3.263594 5.011554 1.927924 8.129902 4.385382 35 H 5.106357 6.101960 3.316542 10.930935 6.141950 36 H 6.952713 8.968064 3.347875 7.718490 8.259986 37 H 6.892509 9.098632 4.065745 5.634861 8.110254 38 H 8.053063 10.292373 5.827903 3.491094 9.109411 39 H 6.621044 8.673600 4.887688 3.492356 7.487951 40 H 5.162782 7.232192 2.525353 5.645723 6.252431 41 H 4.127837 4.409850 4.938394 10.682784 4.473150 42 H 7.027712 6.027962 8.283984 14.885467 6.964622 43 H 6.653997 5.950318 7.440824 14.657791 6.873038 44 H 3.262275 3.969348 4.037250 10.875458 4.124865 45 H 2.521340 4.195804 2.736894 9.113687 3.755208 46 H 5.644434 6.908406 3.002464 9.652021 6.641813 47 H 6.655805 7.875221 3.486618 10.576316 7.731752 48 H 6.075179 6.861196 4.185007 11.331939 6.939203 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345449 1.553562 0.000000 14 C 4.760680 2.549376 1.563860 0.000000 15 C 5.838834 3.921350 2.560204 1.535513 0.000000 16 C 5.442692 2.967954 2.521247 1.506467 2.487532 17 C 7.220307 4.774710 4.810341 3.917150 4.684114 18 C 6.667069 4.354984 4.256422 3.668954 4.359865 19 C 10.327496 8.891754 8.889443 8.909643 9.277463 20 C 7.370475 5.318392 5.261444 4.931490 5.495333 21 C 8.339165 6.338282 6.492107 6.137617 6.787310 22 C 9.209657 7.409890 7.554210 7.334111 7.902752 23 C 9.212774 7.603370 7.588056 7.528292 7.942838 24 C 8.345456 6.779567 6.570035 6.589332 6.879508 25 C 7.381547 5.594327 5.322421 5.229929 5.568404 26 C 3.218252 2.512378 1.526218 2.538087 3.003635 27 C 3.604306 3.567584 2.533091 3.629270 3.682440 28 C 4.236452 4.702370 3.806422 4.779027 4.685266 29 C 4.539986 5.064180 4.350952 5.133813 5.126528 30 C 4.234050 4.383317 3.849060 4.427649 4.659287 31 C 3.577117 3.107879 2.563006 3.125087 3.625377 32 H 3.131746 4.461320 5.201052 6.635865 7.615290 33 H 1.080481 2.855225 3.537813 4.813271 5.837723 34 H 4.371082 2.654310 1.924553 2.489228 3.077237 35 H 4.873964 2.750365 2.166517 1.092135 2.154567 36 H 8.144388 5.732742 5.869368 4.953831 5.684027 37 H 8.577609 6.487504 6.781222 6.303483 7.067233 38 H 10.037440 8.262231 8.510611 8.263540 8.883201 39 H 8.598753 7.242842 6.914797 7.064632 7.216634 40 H 6.848879 5.128739 4.619412 4.608414 4.789705 41 H 3.910001 3.807486 2.725250 3.871175 3.833228 42 H 5.363503 6.108742 5.433804 6.185498 6.094455 43 H 4.889594 5.066397 4.698337 5.102203 5.372362 44 H 2.734632 1.090390 2.190285 2.808455 4.227279 45 H 3.309238 1.090326 2.180523 2.761517 4.198271 46 H 6.021910 4.220154 2.781451 2.169406 1.092020 47 H 6.795410 4.715570 3.510936 2.171635 1.092362 48 H 5.800451 4.242457 2.824762 2.173952 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226559 1.365987 0.000000 19 C 7.735000 6.613745 5.702314 0.000000 20 C 3.596561 2.537523 1.474690 4.227706 0.000000 21 C 4.716956 3.034817 2.503556 3.719631 1.400220 22 C 5.972930 4.411659 3.775477 2.453566 2.420870 23 C 6.316491 5.202777 4.266842 1.435480 2.792227 24 C 5.538425 4.939305 3.764780 2.453883 2.420968 25 C 4.155794 3.756604 2.486832 3.720233 1.399825 26 C 3.866638 6.243161 5.748852 10.259885 6.750077 27 C 4.882331 7.241225 6.555600 10.499967 7.364995 28 C 6.138021 8.535045 7.909635 11.835955 8.746543 29 C 6.585718 8.991341 8.551655 12.881124 9.539869 30 C 5.874088 8.213818 7.955393 12.695017 9.080195 31 C 4.527644 6.847974 6.598195 11.452063 7.747484 32 H 6.810100 8.017856 7.115200 8.890535 7.194183 33 H 5.698029 7.609702 7.193073 11.233127 8.048718 34 H 2.454467 4.196843 3.177038 7.072800 3.773540 35 H 2.120029 4.267150 4.329056 9.790247 5.699071 36 H 3.489787 1.079772 2.208712 6.611329 2.939979 37 H 4.822896 2.753591 2.729189 4.584797 2.161084 38 H 6.859607 5.077242 4.648685 2.675224 3.403700 39 H 6.179884 5.875668 4.633386 2.675751 3.403951 40 H 3.778461 4.022938 2.686421 4.593756 2.150867 41 H 4.904316 7.144034 6.284340 9.742298 6.906703 42 H 7.650934 10.059163 9.629521 13.899853 10.611801 43 H 6.517595 8.772666 8.654723 13.586536 9.854583 44 H 3.356912 5.096187 4.951596 9.788316 6.059716 45 H 2.578848 3.930226 3.508451 8.030141 4.422944 46 H 2.771848 4.806183 4.202802 8.591022 5.103300 47 H 2.697495 4.501163 4.416784 9.468470 5.611721 48 H 3.440342 5.716548 5.412677 10.250133 6.538743 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426576 1.399111 0.000000 25 C 2.414315 2.789100 2.407620 1.386129 0.000000 26 C 8.006293 9.043014 8.998943 7.905680 6.703359 27 C 8.679760 9.582228 9.339076 8.133334 7.057959 28 C 10.062962 10.965566 10.699691 9.473840 8.422840 29 C 10.818781 11.821066 11.682096 10.511742 9.379260 30 C 10.293898 11.396690 11.420287 10.344038 9.121983 31 C 8.937324 10.064520 10.148233 9.122573 7.868147 32 H 7.951948 8.385185 8.109503 7.360956 6.873077 33 H 9.046188 10.004143 10.065886 9.180657 8.133488 34 H 5.092781 5.979265 5.819147 4.709980 3.527826 35 H 6.793337 8.061463 8.385830 7.534759 6.162476 36 H 2.942586 4.261906 5.272329 5.281334 4.281174 37 H 1.084411 2.133435 3.385716 3.873292 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873092 3.408434 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390811 2.142503 1.083569 41 H 8.240174 9.027721 8.652622 7.394133 6.420584 42 H 11.896804 12.887955 12.721003 11.531018 10.420447 43 H 11.021249 12.176209 12.283190 11.253309 9.998527 44 H 6.997057 8.149385 8.469765 7.717723 6.493552 45 H 5.341322 6.428926 6.724645 6.024163 4.851250 46 H 6.462029 7.449169 7.319589 6.159873 4.928393 47 H 6.817052 7.974571 8.117465 7.144927 5.828593 48 H 7.844328 8.946497 8.938452 7.825054 6.542939 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825140 2.428871 1.384965 0.000000 30 C 2.442991 2.785981 2.380801 1.390394 0.000000 31 C 1.394871 2.378969 2.720554 2.394030 1.384297 32 H 5.561951 5.495545 6.274145 7.041948 7.094931 33 H 3.048118 3.539549 3.914388 3.897620 3.446087 34 H 3.196842 3.609074 4.993446 5.876965 5.635025 35 H 2.758255 4.039960 4.998509 5.055476 4.099270 36 H 7.296791 8.316402 9.605177 10.031081 9.209065 37 H 8.304744 9.118895 10.487676 11.129085 10.479880 38 H 10.014328 10.598345 11.982547 12.807898 12.337800 39 H 8.132894 8.176150 9.463665 10.594400 10.568298 40 H 5.898914 6.138731 7.481915 8.487274 8.321030 41 H 2.145983 1.081634 2.146037 3.402906 3.867508 42 H 3.908118 3.404801 2.147614 1.083162 2.162272 43 H 3.410089 3.868879 3.377354 2.162252 1.083391 44 H 2.752000 3.992020 4.927445 4.986594 4.058081 45 H 3.461330 4.469246 5.690125 6.121468 5.430683 46 H 3.332368 3.678451 4.770907 5.476451 5.248638 47 H 4.010334 4.743116 5.667016 5.990354 5.426019 48 H 2.668839 3.205880 3.956892 4.271346 3.876179 31 32 33 34 35 31 C 0.000000 32 H 6.402695 0.000000 33 H 2.984539 4.162575 0.000000 34 H 4.434896 5.021181 4.936236 0.000000 35 H 2.823630 7.125730 4.719635 3.491900 0.000000 36 H 7.845588 8.831607 8.538818 5.237007 5.212238 37 H 9.101192 8.409747 9.218340 5.623248 6.806133 38 H 10.991016 9.131489 10.836139 6.999981 8.928278 39 H 9.423248 7.408965 9.460318 4.996422 8.072325 40 H 7.125168 6.520567 7.560774 2.753164 5.623837 41 H 3.366995 5.156483 4.121482 3.169304 4.522481 42 H 3.386794 7.800795 4.659644 6.930351 6.062802 43 H 2.135573 7.887654 3.963355 6.556612 4.571951 44 H 2.820932 5.160790 2.697754 3.633218 2.563458 45 H 4.113560 4.604303 3.797381 2.539256 3.069939 46 H 4.259121 7.388557 6.178308 2.649102 3.061377 47 H 4.433062 8.585740 6.758474 3.890619 2.512756 48 H 3.077194 7.833900 5.640277 3.743961 2.474042 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726933 2.457520 0.000000 39 H 6.291717 4.957231 4.303253 0.000000 40 H 4.747335 4.297983 4.956501 2.472230 0.000000 41 H 8.219771 8.790829 10.066151 7.334447 5.456638 42 H 11.095015 12.212159 13.879284 11.572934 9.508770 43 H 9.718840 11.123506 13.085533 11.529988 9.239129 44 H 5.986336 7.000375 8.945638 8.242385 6.075836 45 H 4.835802 5.446839 7.240992 6.598790 4.560795 46 H 5.817055 6.899505 8.476155 6.381141 4.040996 47 H 5.393133 7.007508 8.908463 7.555961 5.157752 48 H 6.714360 8.125968 9.937030 8.086173 5.700504 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950490 2.518630 0.000000 44 H 4.474786 5.983514 4.537923 0.000000 45 H 4.538609 7.176622 6.087107 1.772035 0.000000 46 H 3.518018 6.436398 6.083118 4.762110 4.410763 47 H 4.911940 6.909892 6.006522 4.907685 4.852645 48 H 3.563804 5.172650 4.574465 4.424435 4.755946 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319488 0.0729775 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4914099611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4489542887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000119 -0.000056 0.000060 Rot= 1.000000 0.000002 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2929 902. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 6 cycles NFock= 6 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 0.000000994 0.000002245 0.000000037 2 9 -0.000000119 0.000001547 0.000001429 3 9 -0.000001808 -0.000000449 -0.000000686 4 8 -0.000001026 0.000000290 -0.000001484 5 7 0.000001654 0.000000057 -0.000000156 6 7 0.000002748 -0.000003051 0.000000264 7 7 0.000001259 -0.000001813 -0.000000794 8 7 -0.000001566 0.000000785 -0.000000129 9 7 -0.000000647 -0.000003112 -0.000001951 10 6 0.000000536 -0.000001049 -0.000000771 11 6 0.000002528 0.000000690 0.000000098 12 6 0.000000378 -0.000000122 0.000000961 13 6 0.000000630 0.000000225 0.000002003 14 6 0.000000004 0.000000876 0.000001188 15 6 -0.000001611 0.000001329 0.000000562 16 6 -0.000000976 0.000001859 0.000000817 17 6 -0.000000514 0.000001536 0.000000888 18 6 0.000000381 -0.000000358 0.000000493 19 6 0.000000094 -0.000002024 -0.000002252 20 6 0.000000582 -0.000000606 0.000000369 21 6 0.000000487 -0.000000288 -0.000000041 22 6 0.000000922 -0.000001273 -0.000001055 23 6 0.000000092 -0.000002205 0.000000002 24 6 -0.000001036 -0.000001579 -0.000001209 25 6 -0.000000242 -0.000001244 -0.000001045 26 6 0.000000930 -0.000000467 0.000001257 27 6 -0.000000426 -0.000000319 -0.000000454 28 6 -0.000001252 0.000000498 -0.000000094 29 6 0.000000040 0.000000191 -0.000000220 30 6 -0.000000358 0.000001628 0.000000775 31 6 -0.000000963 0.000002468 0.000000289 32 1 0.000002283 -0.000002542 -0.000000850 33 1 0.000001915 -0.000000321 0.000000189 34 1 -0.000000372 -0.000000139 -0.000000747 35 1 -0.000000645 0.000001991 0.000000809 36 1 0.000000803 0.000001051 0.000001274 37 1 0.000000764 0.000000092 0.000000080 38 1 0.000000765 -0.000001311 -0.000000565 39 1 -0.000000944 -0.000002190 -0.000001615 40 1 -0.000001077 -0.000000875 -0.000000663 41 1 -0.000001059 -0.000000423 -0.000000418 42 1 -0.000001028 0.000000794 0.000000457 43 1 -0.000000243 0.000001872 0.000001228 44 1 0.000001548 0.000000944 0.000000580 45 1 0.000001247 0.000000779 0.000000522 46 1 -0.000001973 0.000000866 -0.000000060 47 1 -0.000001943 0.000001794 0.000000566 48 1 -0.000001758 0.000001356 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003112 RMS 0.000001187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001538 RMS 0.000000354 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 DE= -2.06D-08 DEPred=-2.05D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.23D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00002 0.00188 0.00334 0.00387 0.00460 Eigenvalues --- 0.00732 0.00829 0.00914 0.01029 0.01398 Eigenvalues --- 0.01527 0.01587 0.01695 0.01828 0.01870 Eigenvalues --- 0.01976 0.02025 0.02046 0.02114 0.02149 Eigenvalues --- 0.02169 0.02189 0.02231 0.02246 0.02299 Eigenvalues --- 0.02406 0.02437 0.02566 0.02635 0.02756 Eigenvalues --- 0.03028 0.03282 0.03739 0.04031 0.04483 Eigenvalues --- 0.04678 0.04938 0.05019 0.05162 0.05437 Eigenvalues --- 0.05538 0.05798 0.06342 0.06525 0.07183 Eigenvalues --- 0.07590 0.08047 0.08172 0.08636 0.10472 Eigenvalues --- 0.11640 0.12484 0.12932 0.13515 0.13764 Eigenvalues --- 0.14421 0.14938 0.15011 0.15110 0.15227 Eigenvalues --- 0.15582 0.15712 0.15851 0.16136 0.16420 Eigenvalues --- 0.16985 0.18402 0.18593 0.19026 0.19490 Eigenvalues --- 0.19693 0.20300 0.21037 0.21336 0.21856 Eigenvalues --- 0.22344 0.22767 0.22986 0.23369 0.23638 Eigenvalues --- 0.24289 0.24384 0.25463 0.26415 0.26907 Eigenvalues --- 0.27171 0.28003 0.28275 0.29212 0.30051 Eigenvalues --- 0.30995 0.31853 0.32342 0.33232 0.33425 Eigenvalues --- 0.34137 0.34376 0.34610 0.34694 0.34993 Eigenvalues --- 0.35182 0.35390 0.35444 0.35530 0.35665 Eigenvalues --- 0.35841 0.35883 0.35972 0.36298 0.36350 Eigenvalues --- 0.36667 0.37902 0.38247 0.38442 0.38709 Eigenvalues --- 0.39883 0.41687 0.42259 0.43054 0.43517 Eigenvalues --- 0.43802 0.44679 0.45923 0.46470 0.47053 Eigenvalues --- 0.47932 0.48133 0.49065 0.49970 0.50440 Eigenvalues --- 0.50816 0.51301 0.52379 0.53967 0.58952 Eigenvalues --- 0.61623 0.63862 1.28101 Eigenvalue 1 is 1.81D-05 Eigenvector: D89 D72 D106 D124 D108 1 -0.21608 0.21261 0.21235 -0.18420 0.17634 D99 D71 D33 D87 D121 1 0.17558 0.16470 0.16086 0.15769 0.14389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 220 219 218 217 216 RFO step: Lambda=-6.78616606D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15122 0.00721 0.00267 0.07984 0.75906 Iteration 1 RMS(Cart)= 0.00008658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 -0.00001 0.00001 0.00001 3.27561 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 -0.00001 2.54117 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 -0.00001 -0.00001 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73544 0.00000 0.00000 -0.00003 -0.00003 2.73542 R10 2.49451 0.00000 0.00000 -0.00001 -0.00001 2.49450 R11 2.56897 0.00000 0.00000 0.00002 0.00002 2.56899 R12 2.49708 0.00000 0.00000 0.00001 0.00001 2.49709 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00002 0.00002 2.60716 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00001 0.00000 2.04182 R18 2.93581 0.00000 0.00000 -0.00002 -0.00002 2.93579 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 -0.00001 0.00000 2.88413 R23 2.90170 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84681 0.00000 0.00000 -0.00001 -0.00001 2.84680 R25 2.06384 0.00000 0.00000 -0.00001 -0.00001 2.06383 R26 2.06362 0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00001 0.00001 2.78677 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64602 R34 2.64529 0.00000 0.00000 0.00001 0.00001 2.64529 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 -0.00001 -0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00001 0.00002 2.64395 R40 2.61940 0.00000 0.00000 -0.00001 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 -0.00001 -0.00001 2.63377 R44 2.63592 0.00000 0.00001 -0.00001 -0.00001 2.63592 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61721 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 2.61594 0.00000 0.00000 -0.00001 -0.00001 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11267 0.00000 0.00000 -0.00001 -0.00001 2.11266 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 -0.00001 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00001 0.00001 1.95776 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00001 0.00001 2.12274 A11 2.15140 0.00000 0.00000 -0.00001 -0.00001 2.15139 A12 1.92895 0.00000 0.00000 0.00000 -0.00001 1.92895 A13 2.14436 0.00000 0.00000 0.00001 0.00001 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95451 0.00000 -0.00001 0.00000 -0.00001 1.95450 A16 1.90091 0.00000 0.00000 0.00003 0.00003 1.90094 A17 1.86003 0.00000 0.00000 -0.00001 -0.00001 1.86002 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91786 0.00000 0.00001 -0.00001 0.00000 1.91786 A20 1.89718 0.00000 0.00000 -0.00001 -0.00001 1.89717 A21 1.91366 0.00000 0.00000 0.00000 0.00001 1.91367 A22 1.92944 0.00000 0.00000 -0.00001 -0.00001 1.92942 A23 1.86953 0.00000 0.00000 0.00002 0.00002 1.86954 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 -0.00001 -0.00001 1.90803 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 -0.00001 -0.00001 1.88990 A33 1.92272 0.00000 0.00000 0.00001 0.00000 1.92273 A34 1.92544 0.00000 0.00000 -0.00002 -0.00001 1.92543 A35 1.92873 0.00000 0.00000 -0.00001 0.00000 1.92873 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00001 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00001 0.00001 1.89089 A39 1.98474 0.00000 0.00000 -0.00001 -0.00001 1.98474 A40 2.14617 0.00000 0.00001 -0.00001 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00001 0.00001 2.15219 A42 1.92596 0.00000 0.00000 0.00001 0.00001 1.92597 A43 2.10983 0.00000 0.00001 0.00001 0.00001 2.10984 A44 2.24718 0.00000 0.00000 -0.00002 -0.00002 2.24716 A45 1.99294 0.00000 0.00000 -0.00001 -0.00002 1.99293 A46 2.08174 0.00000 0.00000 0.00002 0.00002 2.08176 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 -0.00001 -0.00001 2.10022 A53 2.07648 0.00000 0.00000 0.00001 0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 -0.00001 -0.00001 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09297 0.00000 0.00000 -0.00001 0.00000 2.09296 A59 2.09836 0.00000 0.00000 -0.00001 -0.00001 2.09835 A60 2.08798 0.00000 0.00000 0.00000 0.00001 2.08799 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 -0.00001 -0.00001 2.08520 A65 2.09166 0.00000 0.00000 0.00001 0.00001 2.09167 A66 2.09917 0.00000 0.00000 0.00001 0.00001 2.09918 A67 2.13979 0.00000 0.00000 -0.00001 -0.00001 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00001 0.00001 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06209 A76 2.10240 0.00000 0.00000 -0.00001 0.00000 2.10239 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 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-0.02909 D49 -3.13860 0.00000 -0.00001 -0.00003 -0.00005 -3.13865 D50 2.04323 0.00000 0.00000 -0.00001 -0.00002 2.04322 D51 -1.06630 0.00000 -0.00001 -0.00003 -0.00004 -1.06634 D52 -2.13121 0.00000 0.00000 -0.00002 -0.00002 -2.13123 D53 1.04245 0.00000 -0.00001 -0.00003 -0.00004 1.04240 D54 1.00677 0.00000 0.00002 -0.00003 -0.00002 1.00676 D55 3.10332 0.00000 0.00001 -0.00003 -0.00002 3.10330 D56 -1.08922 0.00000 0.00002 -0.00004 -0.00002 -1.08924 D57 -1.13181 0.00000 0.00002 -0.00004 -0.00002 -1.13183 D58 0.96474 0.00000 0.00002 -0.00004 -0.00002 0.96472 D59 3.05539 0.00000 0.00002 -0.00005 -0.00002 3.05536 D60 3.08473 0.00000 0.00002 -0.00003 -0.00001 3.08472 D61 -1.10191 0.00000 0.00002 -0.00003 -0.00001 -1.10192 D62 0.98874 0.00000 0.00002 -0.00004 -0.00002 0.98872 D63 2.36962 0.00000 -0.00002 -0.00003 -0.00005 2.36957 D64 -0.78743 0.00000 -0.00004 -0.00001 -0.00004 -0.78748 D65 -1.76470 0.00000 -0.00003 -0.00002 -0.00005 -1.76476 D66 1.36142 0.00000 -0.00004 0.00000 -0.00004 1.36138 D67 0.30960 0.00000 -0.00002 -0.00003 -0.00006 0.30954 D68 -2.84746 0.00000 -0.00004 -0.00001 -0.00005 -2.84750 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01468 D70 3.13768 0.00000 0.00001 -0.00001 0.00000 3.13768 D71 3.10436 0.00000 -0.00001 0.00006 0.00005 3.10441 D72 -0.02649 0.00000 0.00000 0.00007 0.00007 -0.02642 D73 2.83202 0.00000 0.00002 0.00001 0.00003 2.83206 D74 -0.30740 0.00000 0.00001 0.00001 0.00003 -0.30738 D75 -0.32081 0.00000 0.00001 0.00000 0.00002 -0.32079 D76 2.82295 0.00000 0.00001 0.00000 0.00001 2.82296 D77 3.13246 0.00000 -0.00001 -0.00002 -0.00002 3.13243 D78 -0.02777 0.00000 0.00000 -0.00004 -0.00004 -0.02780 D79 -0.01129 0.00000 0.00000 -0.00002 -0.00002 -0.01130 D80 3.11167 0.00000 0.00001 -0.00004 -0.00003 3.11164 D81 -3.13610 0.00000 0.00000 -0.00002 -0.00001 -3.13611 D82 -0.00093 0.00000 0.00001 0.00004 0.00005 -0.00088 D83 0.00762 0.00000 0.00000 -0.00002 -0.00002 0.00760 D84 -3.14040 0.00000 0.00000 0.00004 0.00004 -3.14036 D85 0.00728 0.00000 0.00000 0.00004 0.00004 0.00731 D86 3.13918 0.00000 0.00001 -0.00002 -0.00001 3.13917 D87 -3.11594 0.00000 0.00000 0.00006 0.00005 -3.11589 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 -0.00007 -0.00007 3.13802 D90 0.00049 0.00000 0.00000 -0.00002 -0.00002 0.00046 D91 0.00616 0.00000 -0.00001 -0.00002 -0.00002 0.00614 D92 -3.13144 0.00000 -0.00001 0.00003 0.00002 -3.13141 D93 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 D94 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D95 -0.00409 0.00000 0.00000 -0.00001 -0.00001 -0.00411 D96 3.14061 0.00000 0.00000 -0.00004 -0.00004 3.14057 D97 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 D98 -3.13516 0.00000 0.00000 -0.00002 -0.00002 -3.13519 D99 3.13846 0.00000 0.00000 0.00006 0.00006 3.13852 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10954 0.00000 -0.00001 -0.00004 -0.00006 -3.10959 D102 0.02706 0.00000 -0.00001 -0.00002 -0.00003 0.02703 D103 0.00172 0.00000 0.00000 -0.00003 -0.00004 0.00168 D104 3.13831 0.00000 0.00000 -0.00001 -0.00001 3.13830 D105 -0.02231 0.00000 0.00000 -0.00002 -0.00002 -0.02232 D106 3.10855 0.00000 0.00001 0.00007 0.00008 3.10863 D107 -3.13280 0.00000 -0.00001 -0.00003 -0.00004 -3.13283 D108 -0.00194 0.00000 0.00000 0.00006 0.00006 -0.00188 D109 3.13924 0.00000 0.00000 0.00004 0.00004 3.13928 D110 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D111 0.00268 0.00000 0.00000 0.00001 0.00001 0.00270 D112 -3.13693 0.00000 0.00000 -0.00004 -0.00004 -3.13697 D113 -3.14047 0.00000 0.00000 -0.00002 -0.00002 -3.14048 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00003 0.00004 -0.00082 D116 3.14014 0.00000 0.00001 0.00004 0.00005 3.14019 D117 0.00067 0.00000 0.00000 -0.00001 -0.00001 0.00066 D118 3.14117 0.00000 0.00000 0.00001 0.00002 3.14118 D119 -3.14032 0.00000 0.00000 -0.00002 -0.00002 -3.14034 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13179 0.00000 0.00001 0.00005 0.00006 3.13185 D122 0.00075 0.00000 0.00000 -0.00004 -0.00004 0.00071 D123 -0.00872 0.00000 0.00000 0.00003 0.00003 -0.00869 D124 -3.13977 0.00000 -0.00001 -0.00006 -0.00007 -3.13984 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-2.622415D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992834 7.927313 6.676622 2 9 0 -2.008247 10.811895 2.835788 3 9 0 2.410618 9.471222 -0.001304 4 8 0 1.072992 8.393612 4.469812 5 7 0 1.117564 11.168690 5.085028 6 7 0 2.150432 10.905482 5.917312 7 7 0 2.702102 12.547915 4.464160 8 7 0 -0.511162 7.358238 6.486008 9 7 0 3.789598 4.282731 11.979395 10 6 0 3.071511 11.757094 5.506393 11 6 0 1.466700 12.143164 4.227383 12 6 0 -0.104979 10.395947 5.144825 13 6 0 -0.064626 9.168983 4.192747 14 6 0 -1.365096 8.319025 4.371656 15 6 0 -1.373221 7.103758 3.433121 16 6 0 -1.499092 7.858994 5.799886 17 6 0 -2.209163 7.235622 8.040150 18 6 0 -0.890775 7.007289 7.765131 19 6 0 2.997871 4.745052 11.269018 20 6 0 0.109874 6.429456 8.681393 21 6 0 -0.108329 6.399005 10.064165 22 6 0 0.832828 5.844278 10.916458 23 6 0 2.017622 5.316907 10.389982 24 6 0 2.251516 5.349717 9.010942 25 6 0 1.300909 5.903225 8.167547 26 6 0 0.061732 9.652677 2.750731 27 6 0 1.187222 9.326345 1.996231 28 6 0 1.312083 9.800890 0.700723 29 6 0 0.351301 10.601289 0.105419 30 6 0 -0.777193 10.933064 0.846784 31 6 0 -0.900392 10.457870 2.141111 32 1 0 4.041843 11.814101 5.979016 33 1 0 0.798926 12.522186 3.467209 34 1 0 0.906298 7.948055 5.319935 35 1 0 -2.219924 8.956349 4.135352 36 1 0 -2.757633 7.021971 8.945382 37 1 0 -1.011561 6.826210 10.485613 38 1 0 0.658219 5.826176 11.986014 39 1 0 3.170412 4.941405 8.606065 40 1 0 1.475883 5.925034 7.098421 41 1 0 1.960921 8.706699 2.429083 42 1 0 0.483561 10.955072 -0.909759 43 1 0 -1.560870 11.556146 0.432829 44 1 0 -0.945948 11.045321 4.899808 45 1 0 -0.211032 10.061088 6.177025 46 1 0 -0.493642 6.482426 3.614176 47 1 0 -2.269474 6.501878 3.599633 48 1 0 -1.364706 7.426141 2.389538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903288 0.000000 3 F 8.727866 5.419673 0.000000 4 O 4.649558 4.244073 4.789715 0.000000 5 N 5.471295 3.867438 5.515810 2.842804 0.000000 6 N 5.991596 5.176790 6.095475 3.092834 1.352328 7 N 7.660108 5.277570 5.430596 4.462316 2.190547 8 N 2.553209 5.243387 7.422042 2.765246 4.374361 9 N 9.348998 12.643201 13.128564 8.981822 10.103886 10 C 7.267252 5.816311 5.999726 4.047418 2.083669 11 C 6.607542 3.972916 5.090388 3.777952 1.344265 12 C 4.096372 3.021108 5.802240 2.419216 1.447522 13 C 4.035565 2.884121 4.879369 1.404329 2.488487 14 C 2.848832 2.997821 5.891210 2.441203 3.846179 15 C 3.717753 3.809244 5.631838 2.953373 5.045441 16 C 1.733378 4.214823 7.179061 2.944576 4.279252 17 C 1.718075 6.317869 9.539668 4.986060 5.938761 18 C 2.539675 6.326309 8.791341 4.078896 5.341688 19 C 8.191791 11.532006 12.235265 7.952757 9.112652 20 C 3.986161 7.606793 9.483407 4.745832 6.034039 21 C 4.704417 8.679442 10.821149 6.055638 7.003179 22 C 6.078728 9.901825 11.612135 6.936571 7.901646 23 C 6.760764 10.171940 11.197840 6.738460 7.949592 24 C 6.292555 9.279735 9.911241 5.592501 7.110492 25 C 4.975542 7.967007 8.982883 4.463990 6.104151 26 C 5.264968 2.373991 3.622690 2.358630 2.976914 27 C 6.429325 3.622531 2.346877 2.646062 3.597187 28 C 7.599604 4.074950 1.344731 4.030339 4.596829 29 C 7.843093 3.614794 2.351431 4.943947 5.070070 30 C 6.923194 2.342288 3.608099 4.795658 4.648476 31 C 5.599366 1.354714 4.065244 3.684869 3.639239 32 H 8.067247 6.891146 6.626780 4.774047 3.125249 33 H 6.766878 3.347238 4.892495 4.257399 2.133265 34 H 4.128470 4.781959 5.735730 0.974174 3.236094 35 H 2.848572 2.275241 6.230484 3.357355 4.115235 36 H 2.454024 7.228571 10.618514 6.048621 6.864020 37 H 4.432412 8.683253 11.343845 6.556826 7.249595 38 H 6.777507 10.756118 12.651208 7.953430 8.739398 39 H 7.115054 9.725083 9.756194 5.781478 7.442511 40 H 4.914923 7.361427 7.990950 3.628468 5.628328 41 H 6.571813 4.511269 2.587181 2.247447 3.718426 42 H 8.877265 4.500970 2.596276 5.987345 6.032003 43 H 7.362330 2.555048 4.506450 5.765074 5.382107 44 H 4.131439 2.333055 6.145342 3.360443 2.075478 45 H 3.541330 3.867499 6.737413 2.709939 2.045582 46 H 4.208591 4.652334 5.517184 2.615164 5.169183 47 H 3.467417 4.384968 6.609615 3.938013 5.954625 48 H 4.613140 3.475142 4.914423 3.347523 5.237747 6 7 8 9 10 6 N 0.000000 7 N 2.261322 0.000000 8 N 4.471066 6.430060 0.000000 9 N 9.126694 11.223844 7.624473 0.000000 10 C 1.320033 1.359452 5.757180 9.913703 0.000000 11 C 2.203453 1.321403 5.648790 11.281664 2.088142 12 C 2.437876 3.601940 3.345359 9.962454 3.474700 13 C 3.300914 4.375572 2.955882 9.968069 4.273095 14 C 4.630092 5.868064 2.474429 10.036944 5.726381 15 C 5.748081 6.878237 3.182456 10.375534 6.760743 16 C 4.755407 6.435851 1.302891 8.885170 6.014295 17 C 6.081149 8.070234 2.305125 7.760306 7.399267 18 C 5.278188 7.382662 1.379648 6.862152 6.585002 19 C 8.204256 10.357522 6.482225 1.159831 9.076454 20 C 5.642591 7.870213 2.463339 5.387542 6.872820 21 C 6.527382 8.778819 3.726340 4.831207 7.719701 22 C 7.234868 9.490262 4.871065 3.508668 8.321172 23 C 7.159231 9.373973 5.079646 2.595313 8.150837 24 C 6.359818 8.525861 4.247568 3.509398 7.349064 25 C 5.550479 7.735006 2.868490 4.832159 6.669674 26 C 3.994925 4.276657 4.420967 11.309357 4.591407 27 C 4.335472 4.331749 5.188068 11.483640 4.666939 28 C 5.397754 4.862279 6.539135 12.798305 5.478757 29 C 6.091594 5.321113 7.209240 13.882989 6.156781 30 C 5.855083 5.272442 6.682140 13.748365 6.099467 31 C 4.875200 4.768942 5.351387 12.526779 5.365550 32 H 2.099246 2.151320 6.390744 9.632742 1.080818 33 H 3.231611 2.148640 6.123384 12.218431 3.147743 34 H 3.263603 5.011584 1.927901 8.129972 4.385396 35 H 5.106320 6.101950 3.316536 10.930969 6.141922 36 H 6.952695 8.968061 3.347870 7.718478 8.259961 37 H 6.892606 9.098741 4.065746 5.634874 8.110347 38 H 8.053272 10.292596 5.827927 3.491103 9.109625 39 H 6.621175 8.673735 4.887710 3.492363 7.488081 40 H 5.162838 7.232254 2.525366 5.645737 6.252480 41 H 4.127748 4.409743 4.938439 10.682884 4.473048 42 H 7.027789 6.028107 8.283964 14.885574 6.964749 43 H 6.654072 5.950476 7.440785 14.657874 6.873164 44 H 3.262275 3.969363 4.037282 10.875595 4.124869 45 H 2.521301 4.195779 2.736959 9.113833 3.755166 46 H 5.644376 6.908358 3.002461 9.652031 6.641756 47 H 6.655744 7.875185 3.486571 10.576265 7.731698 48 H 6.075128 6.861162 4.184998 11.331956 6.939161 11 12 13 14 15 11 C 0.000000 12 C 2.522824 0.000000 13 C 3.345431 1.553552 0.000000 14 C 4.760664 2.549371 1.563861 0.000000 15 C 5.838802 3.921336 2.560197 1.535508 0.000000 16 C 5.442683 2.967960 2.521242 1.506461 2.487529 17 C 7.220327 4.774741 4.810347 3.917149 4.684112 18 C 6.667125 4.355052 4.256451 3.668965 4.359860 19 C 10.327690 8.891909 8.889526 8.909679 9.277458 20 C 7.370593 5.318508 5.261503 4.931516 5.495327 21 C 8.339310 6.338411 6.492167 6.137638 6.787295 22 C 9.209857 7.410055 7.554295 7.334145 7.902739 23 C 9.212976 7.603536 7.588147 7.528330 7.942832 24 C 8.345615 6.779702 6.570107 6.589358 6.879496 25 C 7.381681 5.594454 5.322490 5.229958 5.568397 26 C 3.218223 2.512356 1.526217 2.538083 3.003620 27 C 3.604250 3.567559 2.533094 3.629279 3.682447 28 C 4.236447 4.702361 3.806424 4.779012 4.685229 29 C 4.540054 5.064186 4.350948 5.133764 5.126432 30 C 4.234129 4.383323 3.849052 4.427590 4.659181 31 C 3.577132 3.107864 2.562995 3.125051 3.625317 32 H 3.131751 4.461297 5.201009 6.635824 7.615237 33 H 1.080484 2.855229 3.537809 4.813271 5.837700 34 H 4.371116 2.654340 1.924555 2.489193 3.077192 35 H 4.873956 2.750358 2.166522 1.092132 2.154559 36 H 8.144392 5.732759 5.869369 4.953835 5.684040 37 H 8.577716 6.487598 6.781256 6.303487 7.067211 38 H 10.037646 8.262393 8.510692 8.263568 8.883184 39 H 8.598885 7.242955 6.914858 7.064656 7.216629 40 H 6.848947 5.128813 4.619450 4.608427 4.789699 41 H 3.909914 3.807461 2.725263 3.871211 3.833277 42 H 5.363614 6.108764 5.433801 6.185436 6.094331 43 H 4.889725 5.066417 4.698326 5.102121 5.372217 44 H 2.734645 1.090389 2.190276 2.808438 4.227251 45 H 3.309218 1.090327 2.180515 2.761522 4.198272 46 H 6.021869 4.220141 2.781436 2.169401 1.092014 47 H 6.795378 4.715552 3.510924 2.171622 1.092362 48 H 5.800417 4.242436 2.824759 2.173943 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431373 0.000000 18 C 2.226576 1.365986 0.000000 19 C 7.735032 6.613754 5.702325 0.000000 20 C 3.596587 2.537524 1.474695 4.227712 0.000000 21 C 4.716976 3.034809 2.503554 3.719639 1.400213 22 C 5.972959 4.411655 3.775481 2.453571 2.420870 23 C 6.316524 5.202777 4.266850 1.435483 2.792229 24 C 5.538448 4.939305 3.764781 2.453890 2.420964 25 C 4.155822 3.756610 2.486840 3.720238 1.399829 26 C 3.866629 6.243162 5.748875 10.259967 6.750129 27 C 4.882334 7.241237 6.555631 10.500061 7.365056 28 C 6.138006 8.535043 7.909655 11.836057 8.746598 29 C 6.585673 8.991310 8.551654 12.881219 9.539907 30 C 5.874033 8.213776 7.955384 12.695100 9.080225 31 C 4.527608 6.847950 6.598197 11.452137 7.747519 32 H 6.810061 8.017844 7.115221 8.890752 7.194278 33 H 5.698037 7.609740 7.193143 11.233317 8.048843 34 H 2.454421 4.196811 3.177026 7.072871 3.773571 35 H 2.120014 4.267138 4.329062 9.790281 5.699092 36 H 3.489797 1.079774 2.208703 6.611314 2.939959 37 H 4.822900 2.753572 2.729175 4.584811 2.161074 38 H 6.859630 5.077230 4.648684 2.675235 3.403696 39 H 6.179906 5.875672 4.633388 2.675751 3.403948 40 H 3.778475 4.022941 2.686419 4.593766 2.150865 41 H 4.904346 7.144070 6.284391 9.742401 6.906779 42 H 7.650879 10.059122 9.629513 13.899954 10.611835 43 H 6.517518 8.772601 8.654697 13.586615 9.854600 44 H 3.356902 5.096201 4.951648 9.788460 6.059815 45 H 2.578866 3.930270 3.508535 8.030299 4.423076 46 H 2.771858 4.806200 4.202812 8.591027 5.103306 47 H 2.697473 4.501134 4.416744 9.468412 5.611669 48 H 3.440333 5.716539 5.412675 10.250145 6.538746 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407647 1.399655 0.000000 24 C 2.789113 2.426574 1.399120 0.000000 25 C 2.414313 2.789102 2.407627 1.386124 0.000000 26 C 8.006349 9.043097 8.999032 7.905749 6.703421 27 C 8.679823 9.582319 9.339177 8.133416 7.058032 28 C 10.063023 10.965660 10.699796 9.473923 8.422908 29 C 10.818830 11.821150 11.682191 10.511811 9.379311 30 C 10.293939 11.396764 11.420370 10.344096 9.122026 31 C 8.937367 10.064591 10.148310 9.122627 7.868192 32 H 7.952084 8.385398 8.109724 7.361122 6.873197 33 H 9.046341 10.004345 10.066085 9.180812 8.133622 34 H 5.092813 5.979327 5.819224 4.710043 3.527881 35 H 6.793355 8.061494 8.385866 7.534783 6.162502 36 H 2.942545 4.261867 5.272303 5.281316 4.281166 37 H 1.084413 2.133445 3.385719 3.873288 3.401889 38 H 2.146913 1.083866 2.157464 3.408323 3.872942 39 H 3.873086 3.408430 2.156916 1.083981 2.147659 40 H 3.395587 3.872654 3.390822 2.142506 1.083569 41 H 8.240250 9.027823 8.652735 7.394230 6.420674 42 H 11.896852 12.888042 12.721101 11.531087 10.420494 43 H 11.021279 12.176276 12.283265 11.253358 9.998557 44 H 6.997173 8.149538 8.469917 7.717843 6.493661 45 H 5.341466 6.429102 6.724817 6.024305 4.851388 46 H 6.462026 7.449167 7.319593 6.159870 4.928395 47 H 6.816986 7.974500 8.117401 7.144864 5.828538 48 H 7.844322 8.946497 8.938462 7.825061 6.542947 26 27 28 29 30 26 C 0.000000 27 C 1.393732 0.000000 28 C 2.405800 1.385324 0.000000 29 C 2.825135 2.428872 1.384965 0.000000 30 C 2.442990 2.785983 2.380804 1.390394 0.000000 31 C 1.394867 2.378964 2.720549 2.394023 1.384294 32 H 5.561912 5.495487 6.274152 7.042029 7.095008 33 H 3.048093 3.539484 3.914361 3.897672 3.446169 34 H 3.196848 3.609101 4.993473 5.876976 5.635024 35 H 2.758261 4.039972 4.998499 5.055431 4.099213 36 H 7.296790 8.316413 9.605175 10.031049 9.209022 37 H 8.304774 9.118932 10.487712 11.129108 10.479895 38 H 10.014408 10.598434 11.982641 12.807984 12.337875 39 H 8.132953 8.176225 9.463742 10.594464 10.568349 40 H 5.898946 6.138778 7.481954 8.487293 8.321039 41 H 2.145985 1.081635 2.146036 3.402906 3.867511 42 H 3.908114 3.404801 2.147612 1.083162 2.162274 43 H 3.410087 3.868881 3.377358 2.162254 1.083392 44 H 2.751983 3.991999 4.927436 4.986601 4.058089 45 H 3.461313 4.469228 5.690119 6.121473 5.430685 46 H 3.332337 3.678440 4.770854 5.476343 5.248527 47 H 4.010323 4.743127 5.666984 5.990256 5.425909 48 H 2.668829 3.205901 3.956858 4.271235 3.876051 31 32 33 34 35 31 C 0.000000 32 H 6.402700 0.000000 33 H 2.984563 4.162580 0.000000 34 H 4.434887 5.021190 4.936273 0.000000 35 H 2.823601 7.125698 4.719646 3.491870 0.000000 36 H 7.845563 8.831575 8.538844 5.236973 5.212230 37 H 9.101210 8.409837 9.218459 5.623251 6.806133 38 H 10.991087 9.131713 10.836346 7.000038 8.928303 39 H 9.423294 7.409098 9.460445 4.996480 8.072346 40 H 7.125182 6.520609 7.560846 2.753190 5.623846 41 H 3.366993 5.156376 4.121393 3.169352 4.522515 42 H 3.386790 7.800931 4.659737 6.930364 6.062744 43 H 2.135572 7.887783 3.963499 6.556602 4.571867 44 H 2.820919 5.160792 2.697787 3.633233 2.563438 45 H 4.113545 4.604260 3.797383 2.539279 3.069939 46 H 4.259052 7.388495 6.178270 2.649058 3.061367 47 H 4.433007 8.585680 6.758455 3.890551 2.512743 48 H 3.077123 7.833857 5.640243 3.743938 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336536 0.000000 38 H 4.726882 2.457527 0.000000 39 H 6.291710 4.957226 4.303253 0.000000 40 H 4.747335 4.297972 4.956502 2.472235 0.000000 41 H 8.219806 8.790879 10.066250 7.334536 5.456706 42 H 11.094973 12.212182 13.879375 11.572997 9.508782 43 H 9.718772 11.123510 13.085602 11.530030 9.239123 44 H 5.986336 7.000458 8.945789 8.242484 6.075895 45 H 4.835826 5.446945 7.241163 6.598906 4.560877 46 H 5.817089 6.899498 8.476150 6.381144 4.041000 47 H 5.393128 7.007443 8.908387 7.555911 5.157709 48 H 6.714364 8.125949 9.937025 8.086186 5.700512 41 42 43 44 45 41 H 0.000000 42 H 4.287848 0.000000 43 H 4.950494 2.518636 0.000000 44 H 4.474766 5.983537 4.537948 0.000000 45 H 4.538592 7.176640 6.087121 1.772032 0.000000 46 H 3.518055 6.436262 6.082974 4.762084 4.410769 47 H 4.911992 6.909758 6.006362 4.907653 4.852639 48 H 3.563872 5.172505 4.574290 4.424396 4.755939 46 47 48 46 H 0.000000 47 H 1.775998 0.000000 48 H 1.774567 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319513 0.0729762 0.0655433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4891281107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4466724682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000114 0.000025 -0.000018 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2416 618. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3675 3574. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002158 -0.000001988 0.000002312 2 9 0.000001845 0.000004288 0.000001692 3 9 0.000000602 0.000000292 -0.000001214 4 8 0.000000454 0.000001069 -0.000004017 5 7 0.000001485 0.000003109 -0.000002523 6 7 0.000002824 -0.000000275 0.000002602 7 7 -0.000001291 -0.000006870 0.000005075 8 7 0.000002603 -0.000004590 0.000003013 9 7 -0.000001098 -0.000002900 -0.000003070 10 6 0.000001744 0.000004362 -0.000009150 11 6 0.000010322 0.000003193 -0.000000287 12 6 -0.000004751 -0.000005088 0.000007342 13 6 -0.000002086 -0.000002058 0.000000861 14 6 0.000001574 0.000003348 0.000000419 15 6 -0.000005763 0.000001706 0.000000904 16 6 -0.000001994 0.000001416 0.000009198 17 6 -0.000000734 0.000005590 0.000002926 18 6 -0.000001161 0.000002312 -0.000006244 19 6 -0.000002487 -0.000002304 -0.000001923 20 6 0.000000620 -0.000000680 -0.000007548 21 6 -0.000000494 -0.000001109 0.000004112 22 6 -0.000002118 0.000003755 -0.000000182 23 6 0.000004836 -0.000002329 -0.000007011 24 6 0.000001227 -0.000003124 0.000004490 25 6 -0.000003272 0.000004249 -0.000000907 26 6 0.000002265 -0.000001463 0.000003216 27 6 0.000001915 -0.000000933 -0.000001852 28 6 -0.000005300 -0.000001614 0.000000472 29 6 0.000001750 0.000001353 -0.000001089 30 6 0.000001080 0.000002570 -0.000001206 31 6 -0.000008458 -0.000001730 -0.000000819 32 1 0.000002999 -0.000002712 -0.000000420 33 1 0.000001832 -0.000001081 0.000002757 34 1 0.000000402 0.000000591 -0.000000838 35 1 -0.000001208 0.000002853 0.000000062 36 1 -0.000000747 0.000000594 -0.000001002 37 1 0.000001912 -0.000001971 0.000000867 38 1 0.000000662 -0.000001980 -0.000000181 39 1 -0.000001009 -0.000003544 -0.000001786 40 1 -0.000000805 -0.000002696 -0.000000870 41 1 -0.000001627 -0.000000581 0.000000074 42 1 -0.000001014 0.000001332 0.000001150 43 1 0.000000511 0.000002163 0.000001524 44 1 0.000002750 0.000002599 -0.000000055 45 1 -0.000000119 0.000000199 0.000000029 46 1 0.000000901 -0.000001230 0.000000593 47 1 -0.000001766 0.000000916 -0.000000626 48 1 -0.000001972 0.000000989 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010322 RMS 0.000003005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009772 RMS 0.000001819 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 DE= 2.29D-09 DEPred=-2.62D-10 R=-8.75D+00 Trust test=-8.75D+00 RLast= 3.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00007 0.00229 0.00334 0.00410 0.00485 Eigenvalues --- 0.00730 0.00869 0.00933 0.01288 0.01450 Eigenvalues --- 0.01506 0.01661 0.01742 0.01810 0.01853 Eigenvalues --- 0.01993 0.02019 0.02071 0.02118 0.02152 Eigenvalues --- 0.02162 0.02191 0.02225 0.02281 0.02343 Eigenvalues --- 0.02359 0.02487 0.02559 0.02633 0.02758 Eigenvalues --- 0.03152 0.03540 0.03738 0.04042 0.04484 Eigenvalues --- 0.04714 0.04932 0.05006 0.05255 0.05448 Eigenvalues --- 0.05569 0.05774 0.06108 0.06422 0.07134 Eigenvalues --- 0.07700 0.07768 0.07996 0.08780 0.10464 Eigenvalues --- 0.11606 0.12481 0.13334 0.13660 0.13987 Eigenvalues --- 0.14487 0.14732 0.14991 0.15133 0.15354 Eigenvalues --- 0.15605 0.15733 0.15867 0.15984 0.16401 Eigenvalues --- 0.17043 0.17819 0.18636 0.18848 0.19385 Eigenvalues --- 0.19791 0.20261 0.20844 0.21755 0.21852 Eigenvalues --- 0.22293 0.22729 0.23159 0.23453 0.23775 Eigenvalues --- 0.24434 0.24561 0.25423 0.26856 0.27066 Eigenvalues --- 0.27772 0.28115 0.28846 0.29244 0.30200 Eigenvalues --- 0.31349 0.31818 0.32842 0.33165 0.33492 Eigenvalues --- 0.34211 0.34410 0.34753 0.34801 0.35107 Eigenvalues --- 0.35269 0.35456 0.35478 0.35549 0.35661 Eigenvalues --- 0.35841 0.35920 0.36225 0.36395 0.36666 Eigenvalues --- 0.37523 0.38030 0.38307 0.38954 0.39633 Eigenvalues --- 0.39924 0.41573 0.42276 0.43033 0.43569 Eigenvalues --- 0.43836 0.44834 0.46014 0.46465 0.47186 Eigenvalues --- 0.47718 0.48227 0.48964 0.49858 0.50284 Eigenvalues --- 0.50807 0.51253 0.52320 0.53840 0.58955 Eigenvalues --- 0.62015 0.64054 1.28113 Eigenvalue 1 is 7.07D-05 Eigenvector: D61 D76 D58 D67 D60 1 -0.20419 -0.20237 -0.19785 -0.19735 -0.19633 D65 D62 D57 D59 D63 1 -0.19423 -0.19388 -0.18999 -0.18754 -0.18103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 221 220 219 218 217 RFO step: Lambda=-1.58035348D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.05384 0.69998 0.01092 0.01961 0.21564 Iteration 1 RMS(Cart)= 0.00023981 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 3.27561 0.00000 -0.00001 0.00002 0.00001 3.27562 R2 3.24669 0.00000 -0.00001 0.00000 -0.00001 3.24668 R3 2.56004 0.00000 0.00000 0.00000 -0.00001 2.56003 R4 2.54117 0.00000 0.00001 0.00000 0.00001 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00001 0.00000 1.84093 R7 2.55553 0.00000 0.00001 0.00001 0.00002 2.55555 R8 2.54029 0.00000 0.00000 0.00000 0.00001 2.54030 R9 2.73542 0.00001 0.00002 0.00001 0.00004 2.73546 R10 2.49450 0.00000 0.00001 0.00000 0.00000 2.49450 R11 2.56899 -0.00001 -0.00002 0.00001 -0.00001 2.56898 R12 2.49709 0.00000 -0.00001 0.00000 -0.00001 2.49708 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60716 -0.00001 -0.00002 -0.00001 -0.00003 2.60713 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93579 0.00001 0.00002 -0.00001 0.00001 2.93579 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 -0.00001 -0.00001 2.06041 R21 2.95527 0.00000 0.00000 0.00001 0.00001 2.95528 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90169 0.00000 0.00001 0.00000 0.00001 2.90170 R24 2.84680 0.00000 0.00001 0.00001 0.00002 2.84681 R25 2.06383 0.00000 0.00001 0.00000 0.00000 2.06383 R26 2.06361 0.00000 0.00001 0.00000 0.00001 2.06361 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 0.00001 0.00001 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78677 0.00000 -0.00001 0.00001 0.00000 2.78677 R32 2.71267 0.00000 -0.00001 0.00000 0.00000 2.71267 R33 2.64602 0.00000 0.00001 0.00000 0.00001 2.64603 R34 2.64529 0.00000 -0.00001 0.00000 -0.00001 2.64529 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00001 0.00000 0.00001 2.64497 R38 2.04821 0.00000 0.00000 -0.00001 0.00000 2.04821 R39 2.64395 -0.00001 -0.00001 0.00000 -0.00001 2.64394 R40 2.61939 0.00000 0.00001 0.00000 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63377 0.00000 0.00001 -0.00001 0.00000 2.63377 R44 2.63592 0.00001 0.00001 0.00001 0.00001 2.63593 R45 2.61788 0.00000 0.00000 -0.00001 -0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 0.00000 -0.00001 -0.00001 2.61719 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 2.61594 0.00000 0.00001 0.00001 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 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1.91367 0.00000 -0.00001 0.00004 0.00003 1.91370 A22 1.92942 0.00000 0.00001 -0.00002 0.00000 1.92942 A23 1.86954 0.00000 -0.00002 -0.00002 -0.00004 1.86951 A24 1.91509 0.00000 0.00000 0.00000 -0.00001 1.91509 A25 1.90803 0.00000 0.00001 -0.00002 -0.00001 1.90802 A26 1.92750 0.00000 0.00000 0.00002 0.00002 1.92752 A27 1.94403 0.00000 0.00001 0.00002 0.00002 1.94405 A28 1.92666 0.00000 0.00000 -0.00003 -0.00003 1.92663 A29 1.88491 0.00000 -0.00001 0.00001 0.00000 1.88491 A30 1.91487 0.00000 -0.00001 0.00001 0.00000 1.91487 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88990 0.00000 0.00001 0.00000 0.00000 1.88990 A33 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A34 1.92543 0.00000 0.00001 0.00001 0.00002 1.92545 A35 1.92873 0.00000 0.00001 -0.00001 0.00000 1.92873 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 -0.00001 0.00000 0.00000 1.89659 A38 1.89089 0.00000 -0.00001 0.00000 -0.00001 1.89088 A39 1.98474 0.00000 0.00001 0.00000 0.00000 1.98474 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0.00000 0.00003 -0.00010 -0.00007 -0.02917 D49 -3.13865 0.00000 0.00005 -0.00009 -0.00004 -3.13868 D50 2.04322 0.00000 0.00002 -0.00008 -0.00006 2.04315 D51 -1.06634 0.00000 0.00004 -0.00007 -0.00003 -1.06636 D52 -2.13123 0.00000 0.00002 -0.00008 -0.00006 -2.13129 D53 1.04240 0.00000 0.00004 -0.00007 -0.00003 1.04238 D54 1.00676 0.00000 0.00003 0.00011 0.00014 1.00689 D55 3.10330 0.00000 0.00003 0.00012 0.00014 3.10345 D56 -1.08924 0.00000 0.00003 0.00011 0.00014 -1.08910 D57 -1.13183 0.00000 0.00003 0.00013 0.00016 -1.13167 D58 0.96472 0.00000 0.00003 0.00014 0.00017 0.96489 D59 3.05536 0.00000 0.00003 0.00013 0.00017 3.05553 D60 3.08472 0.00000 0.00002 0.00013 0.00015 3.08487 D61 -1.10192 0.00000 0.00002 0.00014 0.00016 -1.10176 D62 0.98872 0.00000 0.00003 0.00013 0.00016 0.98888 D63 2.36957 0.00000 0.00004 0.00011 0.00015 2.36973 D64 -0.78748 0.00000 0.00002 0.00007 0.00009 -0.78739 D65 -1.76476 0.00000 0.00004 0.00012 0.00016 -1.76459 D66 1.36138 0.00000 0.00002 0.00007 0.00009 1.36148 D67 0.30954 0.00000 0.00005 0.00012 0.00017 0.30971 D68 -2.84750 0.00000 0.00002 0.00008 0.00010 -2.84740 D69 -0.01468 0.00000 0.00001 0.00002 0.00003 -0.01465 D70 3.13768 0.00000 0.00000 -0.00003 -0.00003 3.13765 D71 3.10441 0.00000 -0.00005 0.00002 -0.00003 3.10438 D72 -0.02642 0.00000 -0.00006 -0.00002 -0.00009 -0.02650 D73 2.83206 0.00000 -0.00003 0.00011 0.00007 2.83213 D74 -0.30738 0.00000 -0.00003 0.00013 0.00010 -0.30727 D75 -0.32079 0.00000 -0.00002 0.00015 0.00013 -0.32066 D76 2.82296 0.00000 -0.00001 0.00018 0.00017 2.82312 D77 3.13243 0.00000 0.00002 0.00005 0.00008 3.13251 D78 -0.02780 0.00000 0.00004 0.00002 0.00006 -0.02775 D79 -0.01130 0.00000 0.00001 0.00003 0.00004 -0.01126 D80 3.11164 0.00000 0.00003 0.00000 0.00002 3.11167 D81 -3.13611 0.00000 0.00001 -0.00003 -0.00002 -3.13613 D82 -0.00088 0.00000 -0.00004 -0.00006 -0.00010 -0.00098 D83 0.00760 0.00000 0.00002 -0.00001 0.00001 0.00761 D84 -3.14036 0.00000 -0.00003 -0.00003 -0.00007 -3.14042 D85 0.00731 0.00000 -0.00004 -0.00002 -0.00006 0.00725 D86 3.13917 0.00000 0.00001 -0.00003 -0.00002 3.13915 D87 -3.11589 0.00000 -0.00005 0.00001 -0.00004 -3.11593 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13802 0.00000 0.00007 0.00001 0.00008 3.13809 D90 0.00046 0.00000 0.00002 0.00000 0.00002 0.00048 D91 0.00614 0.00000 0.00002 0.00001 0.00003 0.00617 D92 -3.13141 0.00000 -0.00002 0.00000 -0.00002 -3.13144 D93 3.14153 0.00000 -0.00003 0.00001 -0.00003 3.14150 D94 0.00302 0.00000 -0.00001 0.00001 0.00000 0.00302 D95 -0.00411 0.00000 0.00001 0.00002 0.00003 -0.00408 D96 3.14057 0.00000 0.00003 0.00002 0.00005 3.14062 D97 0.00002 0.00000 -0.00003 -0.00001 -0.00005 -0.00003 D98 -3.13519 0.00000 0.00002 0.00001 0.00003 -3.13516 D99 3.13852 0.00000 -0.00006 -0.00001 -0.00007 3.13845 D100 0.00331 0.00000 0.00000 0.00001 0.00001 0.00332 D101 -3.10959 0.00000 0.00005 -0.00001 0.00005 -3.10954 D102 0.02703 0.00000 0.00003 0.00000 0.00002 0.02706 D103 0.00168 0.00000 0.00003 -0.00002 0.00001 0.00169 D104 3.13830 0.00000 0.00001 -0.00002 -0.00001 3.13829 D105 -0.02232 0.00000 0.00001 0.00002 0.00003 -0.02230 D106 3.10863 0.00000 -0.00008 0.00001 -0.00007 3.10856 D107 -3.13283 0.00000 0.00003 0.00003 0.00006 -3.13277 D108 -0.00188 0.00000 -0.00006 0.00003 -0.00004 -0.00191 D109 3.13928 0.00000 -0.00004 -0.00002 -0.00006 3.13922 D110 -0.00038 0.00000 0.00001 0.00000 0.00001 -0.00038 D111 0.00270 0.00000 -0.00001 -0.00002 -0.00003 0.00266 D112 -3.13697 0.00000 0.00004 0.00000 0.00004 -3.13694 D113 -3.14048 0.00000 0.00001 0.00004 0.00005 -3.14043 D114 0.00053 0.00000 0.00000 0.00003 0.00003 0.00056 D115 -0.00082 0.00000 -0.00003 0.00002 -0.00001 -0.00084 D116 3.14019 0.00000 -0.00005 0.00001 -0.00004 3.14015 D117 0.00066 0.00000 0.00001 -0.00002 -0.00001 0.00066 D118 3.14118 0.00000 -0.00001 -0.00002 -0.00004 3.14115 D119 -3.14034 0.00000 0.00002 0.00000 0.00002 -3.14032 D120 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D121 3.13185 0.00000 -0.00005 -0.00002 -0.00007 3.13178 D122 0.00071 0.00000 0.00004 -0.00001 0.00003 0.00074 D123 -0.00869 0.00000 -0.00003 -0.00001 -0.00004 -0.00873 D124 -3.13984 0.00000 0.00006 0.00000 0.00006 -3.13977 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001078 0.000006 NO RMS Displacement 0.000240 0.000004 NO Predicted change in Energy=-2.446962D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992933 7.927124 6.676558 2 9 0 -2.008276 10.811946 2.835816 3 9 0 2.410635 9.471405 -0.001276 4 8 0 1.072880 8.393432 4.469646 5 7 0 1.117668 11.168430 5.085108 6 7 0 2.150451 10.905101 5.917473 7 7 0 2.702379 12.547525 4.464400 8 7 0 -0.511217 7.358227 6.485965 9 7 0 3.789823 4.283301 11.979401 10 6 0 3.071633 11.756647 5.506638 11 6 0 1.466967 12.142892 4.227511 12 6 0 -0.104983 10.395816 5.144814 13 6 0 -0.064712 9.168884 4.192683 14 6 0 -1.365221 8.318979 4.371605 15 6 0 -1.373454 7.103716 3.433058 16 6 0 -1.499164 7.858940 5.799847 17 6 0 -2.209230 7.235498 8.040094 18 6 0 -0.890826 7.007244 7.765063 19 6 0 2.998028 4.745498 11.269018 20 6 0 0.109864 6.429510 8.681342 21 6 0 -0.108395 6.398956 10.064109 22 6 0 0.832840 5.844407 10.916421 23 6 0 2.017745 5.317255 10.389960 24 6 0 2.251682 5.350126 9.010934 25 6 0 1.301013 5.903518 8.167528 26 6 0 0.061652 9.652642 2.750691 27 6 0 1.187151 9.326346 1.996189 28 6 0 1.312053 9.800991 0.700727 29 6 0 0.351318 10.601467 0.105462 30 6 0 -0.777190 10.933207 0.846823 31 6 0 -0.900454 10.457895 2.141106 32 1 0 4.041924 11.813568 5.979352 33 1 0 0.799281 12.521979 3.467299 34 1 0 0.906264 7.947934 5.319817 35 1 0 -2.220029 8.956353 4.135350 36 1 0 -2.757701 7.021785 8.945311 37 1 0 -1.011727 6.825956 10.485548 38 1 0 0.658204 5.826231 11.985969 39 1 0 3.170642 4.941937 8.606076 40 1 0 1.476013 5.925347 7.098409 41 1 0 1.960833 8.706667 2.429021 42 1 0 0.483627 10.955358 -0.909670 43 1 0 -1.560821 11.556374 0.432910 44 1 0 -0.945842 11.045304 4.899722 45 1 0 -0.211171 10.060973 6.176999 46 1 0 -0.493974 6.482255 3.614176 47 1 0 -2.269804 6.501955 3.599479 48 1 0 -1.364809 7.426106 2.389478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903371 0.000000 3 F 8.727933 5.419679 0.000000 4 O 4.649596 4.244070 4.789650 0.000000 5 N 5.471364 3.867548 5.515700 2.842782 0.000000 6 N 5.991574 5.176901 6.095471 3.092870 1.352336 7 N 7.660178 5.277764 5.430460 4.462262 2.190545 8 N 2.553210 5.243372 7.422064 2.765242 4.374165 9 N 9.348977 12.643034 13.128411 8.981724 10.103301 10 C 7.267250 5.816462 5.999697 4.047416 2.083666 11 C 6.607665 3.973103 5.090186 3.777881 1.344268 12 C 4.096454 3.021119 5.802164 2.419246 1.447541 13 C 4.035601 2.884126 4.879360 1.404333 2.488499 14 C 2.848825 2.997841 5.891287 2.441208 3.846193 15 C 3.717661 3.809287 5.632044 2.953377 5.045479 16 C 1.733383 4.214844 7.179108 2.944576 4.279180 17 C 1.718071 6.317901 9.539709 4.986096 5.938699 18 C 2.539661 6.326289 8.791346 4.078902 5.341506 19 C 8.191767 11.531859 12.235144 7.952678 9.112111 20 C 3.986146 7.606736 9.483381 4.745817 6.033733 21 C 4.704397 8.679415 10.821156 6.055688 7.002968 22 C 6.078708 9.901745 11.612090 6.936574 7.901301 23 C 6.760744 10.171802 11.197727 6.738379 7.949078 24 C 6.292552 9.279591 9.911111 5.592369 7.109906 25 C 4.975535 7.966883 8.982786 4.463861 6.103625 26 C 5.265010 2.373992 3.622690 2.358600 2.976959 27 C 6.429368 3.622532 2.346875 2.646011 3.597154 28 C 7.599661 4.074950 1.344737 4.030283 4.596789 29 C 7.843177 3.614806 2.351429 4.943902 5.070070 30 C 6.923284 2.342301 3.608097 4.795630 4.648535 31 C 5.599428 1.354712 4.065252 3.684854 3.639344 32 H 8.067203 6.891299 6.626820 4.774072 3.125244 33 H 6.767048 3.347442 4.892185 4.257283 2.133254 34 H 4.128549 4.781984 5.735688 0.974177 3.235950 35 H 2.848584 2.275270 6.230570 3.357362 4.115282 36 H 2.454020 7.228616 10.618557 6.048665 6.863988 37 H 4.432398 8.683296 11.343916 6.556954 7.249563 38 H 6.777492 10.756057 12.651179 7.953464 8.739113 39 H 7.115058 9.724922 9.756034 5.781305 7.441850 40 H 4.914931 7.361306 7.990843 3.628272 5.627763 41 H 6.571838 4.511265 2.587178 2.247382 3.718333 42 H 8.877360 4.500979 2.596278 5.987297 6.031979 43 H 7.362441 2.555063 4.506448 5.765051 5.382169 44 H 4.131680 2.333010 6.145151 3.360451 2.075476 45 H 3.541338 3.867435 6.737399 2.710081 2.045606 46 H 4.208399 4.652438 5.517541 2.615237 5.169262 47 H 3.467338 4.384929 6.609809 3.938072 5.954666 48 H 4.613118 3.475224 4.914563 3.347409 5.237758 6 7 8 9 10 6 N 0.000000 7 N 2.261327 0.000000 8 N 4.470792 6.429833 0.000000 9 N 9.125938 11.222975 7.624431 0.000000 10 C 1.320035 1.359447 5.756909 9.912787 0.000000 11 C 2.203463 1.321396 5.648615 11.280985 2.088134 12 C 2.437900 3.601957 3.345244 9.962124 3.474718 13 C 3.300954 4.375596 2.955840 9.967915 4.273132 14 C 4.630085 5.868099 2.474447 10.036919 5.726390 15 C 5.748109 6.878309 3.182526 10.375651 6.760791 16 C 4.755273 6.435775 1.302886 8.885126 6.014172 17 C 6.080980 8.070137 2.305130 7.760299 7.399101 18 C 5.277902 7.382427 1.379632 6.862141 6.584710 19 C 8.203544 10.356730 6.482187 1.159831 9.075608 20 C 5.642152 7.869806 2.463318 5.387532 6.872351 21 C 6.527045 8.778501 3.726335 4.831195 7.719325 22 C 7.234377 9.489760 4.871045 3.508664 8.320609 23 C 7.158546 9.373249 5.079605 2.595312 8.150048 24 C 6.359049 8.525060 4.247534 3.509386 7.348192 25 C 5.549787 7.734327 2.868451 4.832147 6.668925 26 C 3.995027 4.276750 4.420950 11.309207 4.591521 27 C 4.335537 4.331741 5.188067 11.483498 4.667000 28 C 5.397816 4.862273 6.539144 12.798154 5.478822 29 C 6.091678 5.321182 7.209258 13.882829 6.156887 30 C 5.855200 5.272598 6.682152 13.748205 6.099620 31 C 4.875342 4.769135 5.351379 12.526626 5.365728 32 H 2.099241 2.151315 6.390448 9.631669 1.080817 33 H 3.231611 2.148637 6.123243 12.217816 3.147732 34 H 3.263438 5.011387 1.927929 8.129853 4.385204 35 H 5.106337 6.102040 3.316540 10.930913 6.141967 36 H 6.952547 8.967990 3.347875 7.718489 8.259814 37 H 6.892467 9.098635 4.065769 5.634854 8.110185 38 H 8.052849 10.292155 5.827915 3.491091 9.109128 39 H 6.620325 8.672815 4.887680 3.492349 7.487095 40 H 5.162115 7.231544 2.525335 5.645716 6.251704 41 H 4.127755 4.409632 4.938433 10.682748 4.473028 42 H 7.027852 6.028141 8.283990 14.885409 6.964829 43 H 6.654181 5.950644 7.440806 14.657709 6.873314 44 H 3.262284 3.969343 4.037277 10.875341 4.124858 45 H 2.521342 4.195797 2.736846 9.113578 3.755196 46 H 5.644443 6.908478 3.002466 9.652114 6.641851 47 H 6.655783 7.875253 3.486779 10.576605 7.731752 48 H 6.075130 6.861214 4.185025 11.331993 6.939185 11 12 13 14 15 11 C 0.000000 12 C 2.522845 0.000000 13 C 3.345441 1.553555 0.000000 14 C 4.760711 2.549373 1.563866 0.000000 15 C 5.838874 3.921358 2.560226 1.535514 0.000000 16 C 5.442647 2.967919 2.521225 1.506470 2.487540 17 C 7.220299 4.774736 4.810354 3.917154 4.684087 18 C 6.666960 4.354960 4.256413 3.668959 4.359875 19 C 10.327072 8.891605 8.889389 8.909659 9.277571 20 C 7.370283 5.318343 5.261436 4.931512 5.495387 21 C 8.339091 6.338324 6.492152 6.137646 6.787334 22 C 9.209481 7.409877 7.554230 7.334139 7.902804 23 C 9.212408 7.603243 7.588011 7.528307 7.942931 24 C 8.344974 6.779361 6.569942 6.589344 6.879636 25 C 7.381129 5.594137 5.322332 5.229942 5.568524 26 C 3.218269 2.512350 1.526215 2.538107 3.003694 27 C 3.604169 3.567522 2.533090 3.629324 3.682577 28 C 4.236356 4.702310 3.806416 4.779070 4.685389 29 C 4.540039 5.064146 4.350949 5.133832 5.126597 30 C 4.234222 4.383307 3.849058 4.427647 4.659308 31 C 3.577287 3.107875 2.563003 3.125076 3.625381 32 H 3.131742 4.461314 5.201058 6.635830 7.615290 33 H 1.080479 2.855228 3.537784 4.813321 5.837768 34 H 4.370948 2.654311 1.924563 2.489262 3.077284 35 H 4.874060 2.750361 2.166528 1.092134 2.154569 36 H 8.144397 5.732781 5.869386 4.953837 5.683995 37 H 8.577689 6.487644 6.781319 6.303521 7.067221 38 H 10.037329 8.262261 8.510654 8.263570 8.883236 39 H 8.598145 7.242572 6.914668 7.064646 7.216801 40 H 6.848358 5.128467 4.619265 4.608422 4.789866 41 H 3.909746 3.807407 2.725249 3.871249 3.833407 42 H 5.363565 6.108709 5.433799 6.185515 6.094520 43 H 4.889836 5.066399 4.698334 5.102186 5.372351 44 H 2.734632 1.090389 2.190261 2.808494 4.227302 45 H 3.309235 1.090322 2.180546 2.761490 4.198272 46 H 6.021984 4.220204 2.781531 2.169407 1.092017 47 H 6.795443 4.715576 3.510959 2.171641 1.092362 48 H 5.800465 4.242430 2.824726 2.173948 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431375 0.000000 18 C 2.226553 1.365990 0.000000 19 C 7.734992 6.613742 5.702313 0.000000 20 C 3.596562 2.537521 1.474694 4.227701 0.000000 21 C 4.716961 3.034789 2.503562 3.719623 1.400219 22 C 5.972932 4.411642 3.775482 2.453561 2.420871 23 C 6.316482 5.202772 4.266840 1.435481 2.792220 24 C 5.538418 4.939321 3.764783 2.453885 2.420968 25 C 4.155789 3.756623 2.486835 3.720230 1.399825 26 C 3.866634 6.243178 5.748850 10.259837 6.750076 27 C 4.882354 7.241259 6.555619 10.499943 7.365017 28 C 6.138039 8.535075 7.909650 11.835933 8.746563 29 C 6.585723 8.991359 8.551658 12.881088 9.539877 30 C 5.874079 8.213826 7.955386 12.694967 9.080190 31 C 4.527627 6.847977 6.598181 11.452005 7.747472 32 H 6.809916 8.017625 7.114882 8.889764 7.193742 33 H 5.698031 7.609762 7.193022 11.232764 8.048585 34 H 2.454472 4.196877 3.177053 7.072770 3.773555 35 H 2.120025 4.267140 4.329044 9.790231 5.699068 36 H 3.489799 1.079774 2.208714 6.611317 2.939966 37 H 4.822909 2.753540 2.729197 4.584786 2.161086 38 H 6.859610 5.077218 4.648691 2.675215 3.403701 39 H 6.179881 5.875694 4.633392 2.675751 3.403954 40 H 3.778456 4.022969 2.686421 4.593752 2.150865 41 H 4.904353 7.144081 6.284373 9.742288 6.906739 42 H 7.650939 10.059180 9.629524 13.899821 10.611810 43 H 6.517578 8.772665 8.654707 13.586478 9.854570 44 H 3.356978 5.096342 4.951681 9.788238 6.059762 45 H 2.578782 3.930225 3.508439 8.030062 4.422931 46 H 2.771791 4.806062 4.202734 8.591101 5.103291 47 H 2.697575 4.501201 4.416898 9.468739 5.611898 48 H 3.440350 5.716540 5.412672 10.250182 6.538763 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407640 1.399660 0.000000 24 C 2.789119 2.426583 1.399113 0.000000 25 C 2.414313 2.789102 2.407615 1.386127 0.000000 26 C 8.006339 9.043037 8.998906 7.905600 6.703288 27 C 8.679826 9.582274 9.339062 8.133277 7.057914 28 C 10.063023 10.965610 10.699679 9.473788 8.422799 29 C 10.818830 11.821096 11.682070 10.511679 9.379209 30 C 10.293934 11.396705 11.420247 10.343963 9.121921 31 C 8.937355 10.064528 10.148185 9.122489 7.868073 32 H 7.951629 8.384733 8.108813 7.360132 6.872365 33 H 9.046170 10.004025 10.065582 9.180242 8.133138 34 H 5.092855 5.979314 5.819125 4.709894 3.527737 35 H 6.793339 8.061460 8.385815 7.534745 6.162467 36 H 2.942524 4.261863 5.272316 5.281351 4.281195 37 H 1.084411 2.133429 3.385707 3.873293 3.401892 38 H 2.146913 1.083864 2.157464 3.408325 3.872940 39 H 3.873093 3.408439 2.156913 1.083982 2.147668 40 H 3.395590 3.872652 3.390804 2.142497 1.083567 41 H 8.240254 9.027782 8.652623 7.394088 6.420550 42 H 11.896853 12.887986 12.720981 11.530960 10.420400 43 H 11.021274 12.176213 12.283142 11.253230 9.998460 44 H 6.997196 8.149460 8.469717 7.717595 6.493449 45 H 5.341400 6.428958 6.724579 6.024028 4.851117 46 H 6.461985 7.449166 7.319645 6.159979 4.928482 47 H 6.817164 7.974735 8.117709 7.145235 5.828887 48 H 7.844333 8.946518 8.938491 7.825112 6.542992 26 27 28 29 30 26 C 0.000000 27 C 1.393732 0.000000 28 C 2.405798 1.385320 0.000000 29 C 2.825139 2.428868 1.384959 0.000000 30 C 2.442994 2.785979 2.380797 1.390395 0.000000 31 C 1.394875 2.378970 2.720552 2.394033 1.384300 32 H 5.562052 5.495598 6.274277 7.042184 7.095193 33 H 3.048069 3.539305 3.914158 3.897562 3.446208 34 H 3.196843 3.609074 4.993444 5.876963 5.635029 35 H 2.758291 4.040022 4.998565 5.055514 4.099287 36 H 7.296813 8.316439 9.605210 10.031105 9.209081 37 H 8.304836 9.119004 10.487779 11.129176 10.479959 38 H 10.014372 10.598410 11.982610 12.807947 12.337834 39 H 8.132779 8.176056 9.463578 10.594306 10.568194 40 H 5.898796 6.138639 7.481834 8.487187 8.320933 41 H 2.145979 1.081633 2.146035 3.402901 3.867507 42 H 3.908116 3.404797 2.147610 1.083161 2.162271 43 H 3.410092 3.868878 3.377351 2.162255 1.083392 44 H 2.751889 3.991864 4.927268 4.986437 4.057956 45 H 3.461323 4.469246 5.690111 6.121446 5.430650 46 H 3.332519 3.678712 4.771156 5.476632 5.248756 47 H 4.010356 4.743233 5.667107 5.990362 5.425957 48 H 2.668844 3.205946 3.956963 4.271386 3.876190 31 32 33 34 35 31 C 0.000000 32 H 6.402897 0.000000 33 H 2.984683 4.162571 0.000000 34 H 4.434900 5.021004 4.936107 0.000000 35 H 2.823635 7.125734 4.719769 3.491930 0.000000 36 H 7.845599 8.831365 8.538904 5.237042 5.212233 37 H 9.101268 8.409606 9.218474 5.623371 6.806144 38 H 10.991044 9.131113 10.836083 7.000053 8.928275 39 H 9.423134 7.407977 9.459780 4.996292 8.072314 40 H 7.125058 6.519765 7.560324 2.752974 5.623828 41 H 3.366996 5.156416 4.121145 3.169304 4.522555 42 H 3.386796 7.801066 4.659592 6.930348 6.062838 43 H 2.135573 7.887961 3.963583 6.556615 4.571950 44 H 2.820829 5.160779 2.697751 3.633246 2.563501 45 H 4.113526 4.604289 3.797373 2.539362 3.069858 46 H 4.259211 7.388595 6.178378 2.649169 3.061380 47 H 4.432994 8.585741 6.758509 3.890736 2.512709 48 H 3.077184 7.833888 5.640294 3.743923 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336472 0.000000 38 H 4.726876 2.457516 0.000000 39 H 6.291749 4.957232 4.303254 0.000000 40 H 4.747374 4.297982 4.956498 2.472231 0.000000 41 H 8.219819 8.790950 10.066231 7.334360 5.456553 42 H 11.095038 12.212249 13.879334 11.572844 9.508689 43 H 9.718847 11.123573 13.085556 11.529881 9.239032 44 H 5.986513 7.000621 8.945758 8.242184 6.075654 45 H 4.835807 5.447001 7.241062 6.598606 4.560591 46 H 5.816920 6.899417 8.476131 6.381306 4.041148 47 H 5.393161 7.007544 8.908593 7.556330 5.158113 48 H 6.714355 8.125957 9.937042 8.086254 5.700577 41 42 43 44 45 41 H 0.000000 42 H 4.287845 0.000000 43 H 4.950489 2.518633 0.000000 44 H 4.474634 5.983353 4.537819 0.000000 45 H 4.538622 7.176598 6.087063 1.772029 0.000000 46 H 3.518335 6.436578 6.083198 4.762167 4.410813 47 H 4.912129 6.909892 6.006411 4.907701 4.852648 48 H 3.563888 5.172690 4.574462 4.424416 4.755915 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774568 1.771206 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729800 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4985976284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4561419855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000204 -0.000062 0.000071 Rot= 1.000000 0.000002 0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 3669 3571. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3667 3345. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003348 0.000001675 0.000001410 2 9 -0.000000638 0.000002283 -0.000000415 3 9 -0.000003128 -0.000001053 -0.000000686 4 8 -0.000001504 0.000001042 0.000005086 5 7 -0.000003561 -0.000004574 0.000001745 6 7 -0.000002694 0.000004916 -0.000005234 7 7 0.000003900 -0.000003972 0.000003083 8 7 0.000005216 -0.000001314 -0.000003341 9 7 -0.000003774 -0.000004318 -0.000003417 10 6 0.000004494 0.000000980 -0.000002082 11 6 0.000002223 -0.000003881 0.000004139 12 6 0.000005711 0.000004548 -0.000001983 13 6 0.000000197 -0.000007687 -0.000001601 14 6 0.000005121 0.000002901 0.000005207 15 6 -0.000001467 0.000003590 0.000001432 16 6 -0.000014617 -0.000000326 -0.000001528 17 6 0.000001247 0.000000998 -0.000002050 18 6 -0.000002800 -0.000000481 0.000011315 19 6 0.000004540 0.000001288 -0.000001386 20 6 0.000000339 0.000001033 -0.000002936 21 6 -0.000000432 0.000003420 0.000001389 22 6 0.000001848 -0.000001988 -0.000004820 23 6 0.000001611 -0.000006127 0.000000578 24 6 -0.000001727 -0.000001970 0.000002910 25 6 -0.000001163 -0.000002838 -0.000002013 26 6 -0.000005046 0.000001893 -0.000001024 27 6 -0.000000033 -0.000002369 0.000000952 28 6 0.000004274 -0.000000533 -0.000001630 29 6 -0.000003095 0.000003174 -0.000000964 30 6 -0.000002666 0.000001190 0.000003678 31 6 0.000003058 0.000001169 -0.000000793 32 1 0.000004299 -0.000002958 -0.000001051 33 1 0.000000352 0.000001287 -0.000000340 34 1 -0.000001025 0.000002603 -0.000004303 35 1 -0.000000326 0.000002320 0.000000275 36 1 0.000000575 0.000001597 -0.000000895 37 1 0.000000887 -0.000000376 -0.000000412 38 1 0.000000079 -0.000001655 0.000000966 39 1 -0.000001201 -0.000001797 -0.000001771 40 1 -0.000000629 -0.000000079 -0.000001905 41 1 -0.000000820 -0.000000756 -0.000000584 42 1 -0.000000710 0.000001179 0.000000150 43 1 0.000000095 0.000001517 0.000000856 44 1 0.000001483 0.000001703 0.000001781 45 1 0.000002166 -0.000001521 0.000001848 46 1 -0.000000451 0.000000277 -0.000000332 47 1 -0.000001852 0.000002285 0.000001798 48 1 -0.000001704 0.000001704 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014617 RMS 0.000002992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006038 RMS 0.000001580 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 DE= 1.79D-10 DEPred=-2.45D-09 R=-7.32D-02 Trust test=-7.32D-02 RLast= 8.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00128 0.00266 0.00334 0.00370 0.00485 Eigenvalues --- 0.00734 0.00772 0.00883 0.01094 0.01352 Eigenvalues --- 0.01472 0.01599 0.01683 0.01802 0.01847 Eigenvalues --- 0.01891 0.02020 0.02040 0.02081 0.02137 Eigenvalues --- 0.02161 0.02174 0.02224 0.02274 0.02298 Eigenvalues --- 0.02348 0.02408 0.02520 0.02617 0.02697 Eigenvalues --- 0.03009 0.03231 0.03568 0.04043 0.04664 Eigenvalues --- 0.04711 0.04935 0.05104 0.05215 0.05504 Eigenvalues --- 0.05578 0.05855 0.06266 0.06729 0.07161 Eigenvalues --- 0.07505 0.07841 0.08002 0.08861 0.10606 Eigenvalues --- 0.11899 0.12164 0.13229 0.13631 0.14078 Eigenvalues --- 0.14308 0.14871 0.14953 0.15016 0.15342 Eigenvalues --- 0.15611 0.15792 0.15870 0.16126 0.16419 Eigenvalues --- 0.17144 0.17294 0.18734 0.18895 0.19492 Eigenvalues --- 0.20218 0.20343 0.20671 0.21709 0.21974 Eigenvalues --- 0.22388 0.22754 0.23131 0.23473 0.23702 Eigenvalues --- 0.24419 0.24597 0.25363 0.26174 0.26954 Eigenvalues --- 0.27682 0.28236 0.29259 0.29396 0.30753 Eigenvalues --- 0.31407 0.31854 0.32876 0.33366 0.33495 Eigenvalues --- 0.33823 0.34384 0.34489 0.34840 0.35023 Eigenvalues --- 0.35264 0.35486 0.35506 0.35527 0.35634 Eigenvalues --- 0.35866 0.35932 0.36208 0.36420 0.36885 Eigenvalues --- 0.37476 0.37700 0.38327 0.39014 0.39768 Eigenvalues --- 0.40054 0.41871 0.42128 0.42644 0.43345 Eigenvalues --- 0.43700 0.44926 0.45858 0.46484 0.47327 Eigenvalues --- 0.47784 0.48429 0.49330 0.49469 0.50491 Eigenvalues --- 0.50630 0.51352 0.52411 0.53849 0.58751 Eigenvalues --- 0.62278 0.64480 1.28312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 222 221 220 219 218 RFO step: Lambda=-1.39382860D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04921 0.05954 0.86725 0.00700 0.01701 Iteration 1 RMS(Cart)= 0.00021376 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 3.27562 0.00000 -0.00002 -0.00001 -0.00002 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 -0.00001 2.65380 R6 1.84093 0.00000 -0.00001 0.00000 -0.00001 1.84092 R7 2.55555 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73546 0.00000 -0.00001 0.00000 -0.00001 2.73545 R10 2.49450 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46210 0.00000 0.00001 0.00000 0.00001 2.46211 R14 2.60713 0.00000 0.00001 0.00000 0.00002 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00001 0.00000 0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06041 0.00000 0.00001 0.00000 0.00001 2.06042 R21 2.95528 0.00000 -0.00001 0.00000 -0.00001 2.95527 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 -0.00001 0.00000 -0.00001 2.84681 R25 2.06383 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06361 0.00000 0.00000 0.00000 0.00001 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 -0.00001 0.00000 -0.00001 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 0.00000 -0.00001 0.00000 -0.00001 2.78676 R32 2.71267 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00000 0.00000 0.00000 0.00001 2.63378 R44 2.63593 0.00000 -0.00001 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00001 0.00000 0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61719 0.00000 0.00001 0.00000 0.00001 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 -0.00001 0.00000 -0.00001 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86094 0.00000 -0.00001 0.00000 -0.00001 1.86093 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11266 0.00000 0.00001 0.00000 0.00001 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78828 0.00000 0.00001 0.00000 0.00001 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 -0.00001 0.00000 -0.00001 1.95774 A9 2.00904 0.00000 -0.00001 0.00000 -0.00001 2.00903 A10 2.12273 0.00000 0.00001 0.00000 0.00000 2.12273 A11 2.15139 0.00000 0.00000 0.00000 0.00001 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95450 0.00000 0.00001 0.00000 0.00001 1.95451 A16 1.90091 0.00000 0.00000 0.00000 -0.00001 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93120 0.00000 0.00002 0.00000 0.00002 1.93122 A19 1.91790 0.00000 -0.00004 0.00001 -0.00003 1.91787 A20 1.89717 0.00000 0.00000 0.00000 0.00001 1.89718 A21 1.91370 0.00000 -0.00003 0.00000 -0.00003 1.91367 A22 1.92942 0.00000 0.00001 0.00000 0.00001 1.92944 A23 1.86951 0.00000 0.00002 0.00000 0.00001 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00001 1.91509 A25 1.90802 0.00000 0.00002 0.00000 0.00002 1.90804 A26 1.92752 0.00000 -0.00002 0.00000 -0.00002 1.92750 A27 1.94405 0.00000 -0.00002 0.00000 -0.00002 1.94403 A28 1.92663 0.00001 0.00003 0.00000 0.00003 1.92666 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91487 0.00000 -0.00001 0.00000 0.00000 1.91487 A31 1.90230 0.00000 0.00000 0.00000 -0.00001 1.90230 A32 1.88990 0.00000 0.00001 0.00000 0.00001 1.88991 A33 1.92273 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 -0.00001 0.00000 -0.00001 1.92544 A35 1.92873 0.00000 0.00001 0.00000 0.00001 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89088 0.00000 0.00001 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00001 1.98474 A40 2.14614 0.00000 0.00003 0.00001 0.00003 2.14617 A41 2.15221 0.00000 -0.00003 -0.00001 -0.00004 2.15217 A42 1.92595 0.00000 0.00001 0.00000 0.00001 1.92596 A43 2.10984 0.00000 -0.00001 0.00000 -0.00001 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99294 A46 2.08175 0.00000 -0.00001 0.00000 -0.00001 2.08174 A47 2.20843 0.00000 0.00001 0.00000 0.00002 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07648 0.00000 0.00001 0.00000 0.00001 2.07648 A54 2.08798 0.00000 0.00001 0.00000 0.00001 2.08799 A55 2.09932 0.00000 -0.00001 0.00000 -0.00001 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09837 0.00000 -0.00001 0.00000 -0.00001 2.09836 A60 2.08798 0.00000 0.00001 0.00000 0.00001 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09962 0.00000 -0.00001 0.00000 -0.00001 2.09961 A63 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00001 2.09166 A66 2.09918 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00001 0.00000 0.00001 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 -0.00001 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11870 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08381 0.00000 0.00001 0.00000 0.00000 2.08382 A82 2.05166 0.00000 -0.00001 0.00000 -0.00001 2.05165 A83 2.14766 0.00000 0.00001 0.00000 0.00000 2.14767 A84 3.14142 0.00000 -0.00001 -0.00001 -0.00002 3.14140 A85 3.14192 0.00000 0.00007 0.00001 0.00007 3.14200 D1 0.00023 0.00000 -0.00001 0.00000 -0.00001 0.00022 D2 3.12765 0.00000 0.00004 -0.00001 0.00003 3.12769 D3 0.00808 0.00000 0.00001 0.00000 0.00001 0.00809 D4 -3.11301 0.00000 0.00002 0.00001 0.00003 -3.11299 D5 1.26193 0.00000 0.00008 0.00001 0.00009 1.26202 D6 -0.85170 0.00000 0.00009 0.00000 0.00010 -0.85160 D7 -2.95261 0.00000 0.00010 0.00001 0.00011 -2.95251 D8 0.00516 0.00000 -0.00002 0.00000 -0.00002 0.00515 D9 3.08656 0.00000 -0.00004 0.00000 -0.00004 3.08652 D10 -0.00621 0.00000 0.00001 0.00000 0.00001 -0.00620 D11 -3.14047 0.00000 0.00004 0.00000 0.00003 -3.14043 D12 -3.08120 0.00000 0.00004 0.00000 0.00004 -3.08116 D13 0.06773 0.00000 0.00006 -0.00001 0.00005 0.06779 D14 -1.58411 0.00000 0.00002 0.00002 0.00004 -1.58407 D15 2.55743 0.00000 -0.00002 0.00003 0.00001 2.55744 D16 0.51363 0.00000 -0.00002 0.00003 0.00000 0.51363 D17 1.48423 0.00000 -0.00001 0.00002 0.00001 1.48425 D18 -0.65741 0.00000 -0.00005 0.00003 -0.00002 -0.65743 D19 -2.70122 0.00000 -0.00005 0.00003 -0.00002 -2.70124 D20 -0.00264 0.00000 0.00002 0.00000 0.00001 -0.00263 D21 3.13197 0.00000 0.00003 0.00000 0.00003 3.13200 D22 -0.00091 0.00000 -0.00001 0.00000 -0.00001 -0.00091 D23 -3.13539 0.00000 -0.00002 0.00000 -0.00002 -3.13541 D24 0.00422 0.00000 0.00000 0.00000 -0.00001 0.00422 D25 3.13814 0.00000 -0.00002 0.00000 -0.00002 3.13811 D26 -0.00849 0.00000 0.00000 0.00000 0.00000 -0.00849 D27 -3.13585 0.00000 -0.00005 0.00001 -0.00004 -3.13590 D28 0.01512 0.00000 0.00001 0.00000 0.00001 0.01513 D29 -3.13633 0.00000 -0.00003 0.00000 -0.00003 -3.13636 D30 0.95109 0.00000 0.00011 0.00000 0.00011 0.95119 D31 3.07334 0.00000 0.00011 0.00000 0.00011 3.07345 D32 -1.09355 0.00000 0.00009 0.00000 0.00010 -1.09345 D33 3.07544 0.00000 0.00013 -0.00001 0.00012 3.07556 D34 -1.08549 0.00000 0.00013 -0.00001 0.00012 -1.08537 D35 1.03080 0.00000 0.00012 -0.00001 0.00011 1.03091 D36 -1.11256 0.00000 0.00013 -0.00001 0.00012 -1.11244 D37 1.00969 0.00000 0.00012 0.00000 0.00012 1.00981 D38 3.12599 0.00000 0.00011 0.00000 0.00011 3.12610 D39 -1.04167 0.00000 -0.00003 0.00001 -0.00003 -1.04170 D40 1.09011 0.00000 -0.00003 0.00001 -0.00002 1.09008 D41 -3.13000 0.00000 -0.00001 0.00002 0.00000 -3.13000 D42 3.12871 0.00000 0.00000 0.00000 0.00000 3.12871 D43 -1.02269 0.00000 0.00000 0.00001 0.00000 -1.02269 D44 1.04038 0.00000 0.00002 0.00001 0.00003 1.04041 D45 1.02419 0.00000 -0.00002 0.00000 -0.00001 1.02418 D46 -3.12722 0.00000 -0.00002 0.00001 -0.00001 -3.12723 D47 -1.06414 0.00000 0.00000 0.00001 0.00001 -1.06413 D48 -0.02917 0.00000 0.00010 0.00000 0.00009 -0.02908 D49 -3.13868 0.00000 0.00008 -0.00001 0.00007 -3.13862 D50 2.04315 0.00000 0.00008 0.00000 0.00007 2.04322 D51 -1.06636 0.00000 0.00006 -0.00001 0.00005 -1.06631 D52 -2.13129 0.00000 0.00008 0.00000 0.00008 -2.13121 D53 1.04238 0.00000 0.00006 -0.00001 0.00005 1.04243 D54 1.00689 0.00000 -0.00012 0.00000 -0.00012 1.00677 D55 3.10345 0.00000 -0.00012 0.00000 -0.00012 3.10332 D56 -1.08910 0.00000 -0.00012 0.00000 -0.00012 -1.08922 D57 -1.13167 0.00000 -0.00014 -0.00001 -0.00014 -1.13181 D58 0.96489 0.00000 -0.00014 -0.00001 -0.00015 0.96474 D59 3.05553 0.00000 -0.00014 -0.00001 -0.00014 3.05539 D60 3.08487 0.00000 -0.00014 -0.00001 -0.00015 3.08473 D61 -1.10176 0.00000 -0.00015 -0.00001 -0.00015 -1.10191 D62 0.98888 0.00000 -0.00014 -0.00001 -0.00015 0.98874 D63 2.36973 0.00000 -0.00010 -0.00002 -0.00013 2.36960 D64 -0.78739 0.00000 -0.00005 -0.00003 -0.00008 -0.78747 D65 -1.76459 0.00000 -0.00011 -0.00002 -0.00013 -1.76473 D66 1.36148 0.00000 -0.00005 -0.00003 -0.00009 1.36139 D67 0.30971 0.00000 -0.00011 -0.00002 -0.00014 0.30957 D68 -2.84740 0.00000 -0.00006 -0.00004 -0.00009 -2.84750 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00002 -0.01466 D70 3.13765 0.00000 0.00003 0.00000 0.00003 3.13768 D71 3.10438 0.00000 -0.00002 -0.00001 -0.00003 3.10435 D72 -0.02650 0.00000 0.00002 -0.00001 0.00001 -0.02649 D73 2.83213 0.00000 -0.00009 0.00002 -0.00008 2.83205 D74 -0.30727 0.00000 -0.00012 0.00001 -0.00011 -0.30738 D75 -0.32066 0.00000 -0.00014 0.00001 -0.00013 -0.32079 D76 2.82312 0.00000 -0.00016 0.00001 -0.00015 2.82297 D77 3.13251 0.00000 -0.00005 0.00000 -0.00005 3.13246 D78 -0.02775 0.00000 -0.00002 0.00001 -0.00002 -0.02776 D79 -0.01126 0.00000 -0.00003 0.00000 -0.00003 -0.01129 D80 3.11167 0.00000 0.00000 0.00001 0.00001 3.11168 D81 -3.13613 0.00000 0.00003 0.00000 0.00004 -3.13609 D82 -0.00098 0.00000 0.00005 0.00000 0.00005 -0.00093 D83 0.00761 0.00000 0.00001 0.00000 0.00001 0.00762 D84 -3.14042 0.00000 0.00003 0.00000 0.00003 -3.14040 D85 0.00725 0.00000 0.00002 0.00000 0.00002 0.00728 D86 3.13915 0.00000 0.00002 0.00001 0.00003 3.13919 D87 -3.11593 0.00000 -0.00001 -0.00001 -0.00001 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 -0.00001 0.01597 D89 3.13809 0.00000 -0.00001 0.00001 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00617 0.00000 -0.00001 0.00000 -0.00001 0.00616 D92 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13144 D93 3.14150 0.00000 -0.00001 -0.00001 -0.00002 3.14149 D94 0.00302 0.00000 -0.00001 0.00000 -0.00001 0.00301 D95 -0.00408 0.00000 -0.00002 0.00000 -0.00002 -0.00410 D96 3.14062 0.00000 -0.00002 0.00000 -0.00002 3.14061 D97 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13516 0.00000 -0.00001 0.00000 0.00000 -3.13516 D99 3.13845 0.00000 0.00001 0.00000 0.00001 3.13846 D100 0.00332 0.00000 -0.00001 0.00000 -0.00001 0.00331 D101 -3.10954 0.00000 0.00000 -0.00001 -0.00001 -3.10955 D102 0.02706 0.00000 0.00000 -0.00001 -0.00001 0.02705 D103 0.00169 0.00000 0.00002 -0.00001 0.00001 0.00171 D104 3.13829 0.00000 0.00002 0.00000 0.00002 3.13831 D105 -0.02230 0.00000 -0.00001 0.00000 -0.00001 -0.02231 D106 3.10856 0.00000 0.00000 0.00001 0.00000 3.10856 D107 -3.13277 0.00000 -0.00003 0.00000 -0.00003 -3.13280 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00193 D109 3.13922 0.00000 0.00002 0.00001 0.00002 3.13925 D110 -0.00038 0.00000 0.00000 0.00000 0.00001 -0.00037 D111 0.00266 0.00000 0.00002 0.00000 0.00002 0.00269 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14043 0.00000 -0.00004 0.00000 -0.00004 -3.14047 D114 0.00056 0.00000 -0.00003 0.00000 -0.00003 0.00053 D115 -0.00084 0.00000 -0.00002 0.00000 -0.00002 -0.00086 D116 3.14015 0.00000 -0.00001 0.00000 -0.00001 3.14014 D117 0.00066 0.00000 0.00002 -0.00001 0.00001 0.00067 D118 3.14115 0.00000 0.00002 0.00000 0.00002 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00001 0.00000 0.00001 0.00018 D121 3.13178 0.00000 0.00001 0.00001 0.00002 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00001 0.00075 D123 -0.00873 0.00000 0.00001 0.00000 0.00001 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000986 0.000006 NO RMS Displacement 0.000214 0.000004 NO Predicted change in Energy=-2.635968D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927247 6.676615 2 9 0 -2.008225 10.811954 2.835795 3 9 0 2.410642 9.471207 -0.001271 4 8 0 1.072969 8.393573 4.469779 5 7 0 1.117564 11.168647 5.085052 6 7 0 2.150446 10.905435 5.917324 7 7 0 2.702094 12.547884 4.464188 8 7 0 -0.511192 7.358211 6.485999 9 7 0 3.789612 4.282780 11.979357 10 6 0 3.071521 11.757053 5.506394 11 6 0 1.466695 12.143137 4.227420 12 6 0 -0.104994 10.395901 5.144847 13 6 0 -0.064656 9.168944 4.192743 14 6 0 -1.365129 8.318991 4.371651 15 6 0 -1.373260 7.103715 3.433121 16 6 0 -1.499132 7.858962 5.799887 17 6 0 -2.209190 7.235605 8.040152 18 6 0 -0.890801 7.007281 7.765120 19 6 0 2.997902 4.745132 11.268982 20 6 0 0.109870 6.429484 8.681373 21 6 0 -0.108311 6.399058 10.064155 22 6 0 0.832879 5.844389 10.916442 23 6 0 2.017669 5.317009 10.389950 24 6 0 2.251533 5.349779 9.010912 25 6 0 1.300906 5.903272 8.167522 26 6 0 0.061705 9.652645 2.750728 27 6 0 1.187192 9.326289 1.996229 28 6 0 1.312091 9.800871 0.700740 29 6 0 0.351364 10.601347 0.105452 30 6 0 -0.777135 10.933132 0.846808 31 6 0 -0.900395 10.457876 2.141109 32 1 0 4.041860 11.814051 5.979006 33 1 0 0.798899 12.522175 3.467276 34 1 0 0.906304 7.948038 5.319916 35 1 0 -2.219951 8.956325 4.135333 36 1 0 -2.757672 7.021922 8.945368 37 1 0 -1.011556 6.826219 10.485614 38 1 0 0.658288 5.826287 11.986001 39 1 0 3.170408 4.941429 8.606023 40 1 0 1.475854 5.925023 7.098391 41 1 0 1.960864 8.706611 2.429081 42 1 0 0.483671 10.955195 -0.909696 43 1 0 -1.560764 11.556283 0.432870 44 1 0 -0.945938 11.045303 4.899819 45 1 0 -0.211066 10.061038 6.177041 46 1 0 -0.493687 6.482369 3.614197 47 1 0 -2.269521 6.501842 3.599611 48 1 0 -1.364716 7.426086 2.389533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727883 5.419680 0.000000 4 O 4.649586 4.244081 4.789671 0.000000 5 N 5.471329 3.867421 5.515798 2.842813 0.000000 6 N 5.991649 5.176785 6.095447 3.092862 1.352332 7 N 7.660142 5.277520 5.430580 4.462329 2.190548 8 N 2.553210 5.243419 7.422030 2.765263 4.374348 9 N 9.348975 12.643170 13.128472 8.981789 10.103784 10 C 7.267304 5.816281 5.999685 4.047441 2.083674 11 C 6.607574 3.972875 5.090390 3.777961 1.344268 12 C 4.096391 3.021110 5.802241 2.419221 1.447535 13 C 4.035578 2.884138 4.879366 1.404329 2.488507 14 C 2.848837 2.997880 5.891222 2.441211 3.846199 15 C 3.717742 3.809332 5.631871 2.953375 5.045468 16 C 1.733372 4.214875 7.179074 2.944605 4.279264 17 C 1.718069 6.317910 9.539667 4.986082 5.938747 18 C 2.539663 6.326327 8.791319 4.078906 5.341654 19 C 8.191770 11.531968 12.235165 7.952714 9.112530 20 C 3.986147 7.606783 9.483350 4.745812 6.033957 21 C 4.704412 8.679430 10.821091 6.055621 7.003086 22 C 6.078718 9.901789 11.612045 6.936530 7.901511 23 C 6.760750 10.171897 11.197735 6.738407 7.949453 24 C 6.292542 9.279707 9.911152 5.592458 7.110379 25 C 4.975522 7.966983 8.982809 4.463951 6.104049 26 C 5.264982 2.373993 3.622695 2.358613 2.976939 27 C 6.429329 3.622535 2.346878 2.646027 3.597216 28 C 7.599623 4.074954 1.344734 4.030301 4.596830 29 C 7.843145 3.614802 2.351432 4.943919 5.070041 30 C 6.923257 2.342294 3.608099 4.795640 4.648448 31 C 5.599407 1.354713 4.065251 3.684863 3.639252 32 H 8.067303 6.891118 6.626726 4.774071 3.125253 33 H 6.766887 3.347174 4.892539 4.257403 2.133257 34 H 4.128517 4.781982 5.735687 0.974172 3.236064 35 H 2.848601 2.275298 6.230488 3.357359 4.115256 36 H 2.454012 7.228616 10.618512 6.048647 6.864023 37 H 4.432421 8.683268 11.343815 6.556836 7.249544 38 H 6.777507 10.756088 12.651121 7.953396 8.739270 39 H 7.115038 9.725062 9.756108 5.781441 7.442422 40 H 4.914908 7.361428 7.990898 3.628451 5.628277 41 H 6.571793 4.511269 2.587183 2.247398 3.718461 42 H 8.877327 4.500974 2.596280 5.987314 6.031947 43 H 7.362418 2.555054 4.506449 5.765060 5.382054 44 H 4.131492 2.333045 6.145330 3.360445 2.075467 45 H 3.541340 3.867503 6.737417 2.709968 2.045604 46 H 4.208563 4.652422 5.517235 2.615173 5.169211 47 H 3.467416 4.385060 6.609644 3.938030 5.954658 48 H 4.613147 3.475249 4.914447 3.347501 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471074 6.430057 0.000000 9 N 9.126591 11.223743 7.624445 0.000000 10 C 1.320036 1.359442 5.757193 9.913611 0.000000 11 C 2.203451 1.321397 5.648781 11.281564 2.088133 12 C 2.437900 3.601953 3.345333 9.962366 3.474722 13 C 3.300947 4.375593 2.955871 9.968016 4.273124 14 C 4.630126 5.868083 2.474425 10.036909 5.726410 15 C 5.748116 6.878268 3.182451 10.375504 6.760775 16 C 4.755440 6.435867 1.302892 8.885142 6.014326 17 C 6.081157 8.070225 2.305129 7.760292 7.399279 18 C 5.278176 7.382638 1.379640 6.862140 6.584997 19 C 8.204131 10.357397 6.482194 1.159830 9.076337 20 C 5.642522 7.870139 2.463314 5.387535 6.872762 21 C 6.527298 8.778728 3.726323 4.831194 7.719626 22 C 7.234732 9.490121 4.871037 3.508658 8.321042 23 C 7.159087 9.373828 5.079613 2.595309 8.150699 24 C 6.359703 8.525751 4.247544 3.509393 7.348959 25 C 5.550383 7.734913 2.868460 4.832157 6.669591 26 C 3.994953 4.276681 4.420961 11.309303 4.591428 27 C 4.335499 4.331792 5.188051 11.483572 4.666966 28 C 5.397745 4.862276 6.539127 12.798229 5.478736 29 C 6.091553 5.321044 7.209253 13.882920 6.156710 30 C 5.855052 5.272371 6.682161 13.748310 6.099404 31 C 4.875217 4.768936 5.351400 12.526736 5.365549 32 H 2.099246 2.151316 6.390762 9.632647 1.080819 33 H 3.231604 2.148637 6.123361 12.218327 3.147732 34 H 3.263584 5.011558 1.927937 8.129928 4.385377 35 H 5.106357 6.101963 3.316544 10.930946 6.141950 36 H 6.952722 8.968070 3.347874 7.718479 8.259994 37 H 6.892570 9.098693 4.065746 5.634853 8.110319 38 H 8.053144 10.292458 5.827906 3.491082 9.109500 39 H 6.621087 8.673654 4.887689 3.492365 7.488005 40 H 5.162799 7.232218 2.525351 5.645730 6.252454 41 H 4.127784 4.409814 4.938403 10.682807 4.473098 42 H 7.027717 6.027991 8.283982 14.885498 6.964635 43 H 6.654016 5.950357 7.440820 14.657822 6.873064 44 H 3.262280 3.969340 4.037279 10.875524 4.124863 45 H 2.521349 4.195804 2.736933 9.113757 3.755211 46 H 5.644408 6.908398 3.002441 9.651982 6.641792 47 H 6.655790 7.875219 3.486593 10.576270 7.731739 48 H 6.075158 6.861191 4.184991 11.331911 6.939185 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345453 1.553560 0.000000 14 C 4.760685 2.549378 1.563861 0.000000 15 C 5.838837 3.921350 2.560203 1.535513 0.000000 16 C 5.442696 2.967955 2.521247 1.506466 2.487534 17 C 7.220313 4.774715 4.810341 3.917150 4.684113 18 C 6.667093 4.355006 4.256428 3.668951 4.359849 19 C 10.327568 8.891805 8.889462 8.909640 9.277429 20 C 7.370515 5.318425 5.261454 4.931487 5.495308 21 C 8.339218 6.338324 6.492122 6.137616 6.787286 22 C 9.209721 7.409938 7.554228 7.334111 7.902724 23 C 9.212837 7.603417 7.588073 7.528290 7.942808 24 C 8.345507 6.779604 6.570046 6.589326 6.879475 25 C 7.381585 5.594358 5.322428 5.229922 5.568373 26 C 3.218255 2.512374 1.526218 2.538086 3.003636 27 C 3.604299 3.567577 2.533092 3.629273 3.682445 28 C 4.236459 4.702369 3.806423 4.779024 4.685260 29 C 4.540011 5.064185 4.350954 5.133805 5.126513 30 C 4.234079 4.383324 3.849061 4.427639 4.659271 31 C 3.577137 3.107884 2.563008 3.125080 3.625368 32 H 3.131745 4.461319 5.201038 6.635855 7.615268 33 H 1.080481 2.855224 3.537822 4.813280 5.837734 34 H 4.371091 2.654318 1.924551 2.489222 3.077221 35 H 4.873972 2.750371 2.166518 1.092136 2.154565 36 H 8.144393 5.732748 5.869368 4.953832 5.684026 37 H 8.577664 6.487548 6.781239 6.303485 7.067212 38 H 10.037514 8.262286 8.510633 8.263541 8.883173 39 H 8.598802 7.242876 6.914807 7.064625 7.216600 40 H 6.848905 5.128759 4.619414 4.608403 4.789673 41 H 3.909979 3.807473 2.725250 3.871183 3.833243 42 H 5.363535 6.108749 5.433805 6.185488 6.094436 43 H 4.889634 5.066407 4.698338 5.102189 5.372339 44 H 2.734621 1.090389 2.190282 2.808462 4.227283 45 H 3.309235 1.090326 2.180528 2.761525 4.198279 46 H 6.021912 4.220154 2.781451 2.169408 1.092020 47 H 6.795415 4.715573 3.510936 2.171636 1.092362 48 H 5.800456 4.242458 2.824762 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735002 6.613744 5.702314 0.000000 20 C 3.596562 2.537525 1.474690 4.227705 0.000000 21 C 4.716957 3.034813 2.503555 3.719629 1.400219 22 C 5.972932 4.411656 3.775476 2.453564 2.420870 23 C 6.316494 5.202778 4.266843 1.435478 2.792227 24 C 5.538427 4.939309 3.764781 2.453884 2.420967 25 C 4.155795 3.756608 2.486834 3.720234 1.399824 26 C 3.866637 6.243161 5.748857 10.259903 6.750085 27 C 4.882336 7.241227 6.555606 10.499983 7.365002 28 C 6.138020 8.535044 7.909637 11.835971 8.746548 29 C 6.585712 8.991336 8.551655 12.881143 9.539874 30 C 5.874078 8.213811 7.955393 12.695037 9.080200 31 C 4.527637 6.847969 6.598197 11.452085 7.747492 32 H 6.810096 8.017862 7.115223 8.890631 7.194227 33 H 5.698033 7.609705 7.193095 11.233193 8.048754 34 H 2.454472 4.196850 3.177048 7.072819 3.773553 35 H 2.120030 4.267154 4.329061 9.790255 5.699077 36 H 3.489786 1.079773 2.208711 6.611323 2.939979 37 H 4.822896 2.753581 2.729185 4.584795 2.161083 38 H 6.859609 5.077237 4.648683 2.675221 3.403700 39 H 6.179887 5.875672 4.633388 2.675751 3.403950 40 H 3.778462 4.022945 2.686422 4.593757 2.150866 41 H 4.904326 7.144041 6.284348 9.742311 6.906710 42 H 7.650926 10.059156 9.629519 13.899872 10.611804 43 H 6.517581 8.772654 8.654720 13.586558 9.854588 44 H 3.356921 5.096204 4.951628 9.788374 6.059758 45 H 2.578856 3.930235 3.508485 8.030206 4.422992 46 H 2.771853 4.806183 4.202785 8.590980 5.103269 47 H 2.697497 4.501162 4.416764 9.468423 5.611689 48 H 3.440343 5.716547 5.412664 10.250101 6.538721 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414314 2.789100 2.407621 1.386129 0.000000 26 C 8.006307 9.043031 8.998959 7.905689 6.703363 27 C 8.679772 9.582242 9.339089 8.133341 7.057963 28 C 10.062973 10.965581 10.699704 9.473845 8.422841 29 C 10.818794 11.821083 11.682111 10.511748 9.379260 30 C 10.293913 11.396709 11.420304 10.344045 9.121985 31 C 8.937341 10.064540 10.148251 9.122582 7.868151 32 H 7.952013 8.385267 8.109583 7.361015 6.873118 33 H 9.046237 10.004202 10.065944 9.180703 8.133523 34 H 5.092797 5.979283 5.819166 4.709994 3.527837 35 H 6.793347 8.061474 8.385838 7.534761 6.162476 36 H 2.942577 4.261898 5.272327 5.281335 4.281177 37 H 1.084410 2.133434 3.385716 3.873289 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873090 3.408433 2.156911 1.083981 2.147664 40 H 3.395591 3.872651 3.390812 2.142503 1.083568 41 H 8.240184 9.027733 8.652633 7.394140 6.420589 42 H 11.896816 12.887972 12.721018 11.531023 10.420446 43 H 11.021263 12.176229 12.283207 11.253316 9.998527 44 H 6.997112 8.149445 8.469821 7.717766 6.493587 45 H 5.341377 6.428987 6.724706 6.024216 4.851298 46 H 6.461998 7.449133 7.319550 6.159832 4.928356 47 H 6.817018 7.974531 8.117422 7.144884 5.828555 48 H 7.844308 8.946472 8.938423 7.825022 6.542909 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785981 2.380801 1.390395 0.000000 31 C 1.394872 2.378970 2.720554 2.394031 1.384297 32 H 5.561932 5.495508 6.274123 7.041949 7.094941 33 H 3.048130 3.539553 3.914407 3.897657 3.446128 34 H 3.196837 3.609068 4.993441 5.876959 5.635020 35 H 2.758251 4.039958 4.998500 5.055462 4.099253 36 H 7.296791 8.316405 9.605177 10.031077 9.209059 37 H 8.304760 9.118909 10.487690 11.129102 10.479898 38 H 10.014350 10.598363 11.982567 12.807921 12.337825 39 H 8.132900 8.176156 9.463669 10.594404 10.568302 40 H 5.898912 6.138730 7.481909 8.487266 8.321022 41 H 2.145982 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162273 43 H 3.410090 3.868879 3.377354 2.162253 1.083391 44 H 2.751987 3.992003 4.927430 4.986587 4.058076 45 H 3.461331 4.469247 5.690129 6.121475 5.430688 46 H 3.332370 3.678458 4.770904 5.476439 5.248626 47 H 4.010334 4.743121 5.667009 5.990336 5.426000 48 H 2.668840 3.205884 3.956883 4.271328 3.876161 31 32 33 34 35 31 C 0.000000 32 H 6.402698 0.000000 33 H 2.984568 4.162574 0.000000 34 H 4.434892 5.021172 4.936248 0.000000 35 H 2.823617 7.125728 4.719644 3.491898 0.000000 36 H 7.845585 8.831616 8.538821 5.237014 5.212245 37 H 9.101211 8.409815 9.218390 5.623264 6.806147 38 H 10.991042 9.131586 10.836206 7.000002 8.928291 39 H 9.423255 7.409020 9.460364 4.996434 8.072325 40 H 7.125164 6.520588 7.560799 2.753171 5.623831 41 H 3.366996 5.156422 4.121473 3.169299 4.522484 42 H 3.386794 7.800804 4.659686 6.930345 6.062785 43 H 2.135572 7.887678 3.963405 6.556606 4.571930 44 H 2.820926 5.160789 2.697737 3.633226 2.563469 45 H 4.113563 4.604308 3.797374 2.539281 3.069947 46 H 4.259114 7.388528 6.178318 2.649083 3.061377 47 H 4.433051 8.585722 6.758485 3.890605 2.512756 48 H 3.077184 7.833876 5.640291 3.743944 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291720 4.957229 4.303252 0.000000 40 H 4.747341 4.297980 4.956500 2.472230 0.000000 41 H 8.219778 8.790840 10.066166 7.334453 5.456640 42 H 11.095009 12.212175 13.879308 11.572936 9.508760 43 H 9.718829 11.123525 13.085560 11.529992 9.239119 44 H 5.986355 7.000434 8.945705 8.242422 6.075859 45 H 4.835810 5.446892 7.241057 6.598842 4.560834 46 H 5.817055 6.899478 8.476119 6.381098 4.040958 47 H 5.393134 7.007477 8.908422 7.555917 5.157715 48 H 6.714361 8.125951 9.937007 8.086137 5.700471 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950490 2.518631 0.000000 44 H 4.474765 5.983508 4.537923 0.000000 45 H 4.538607 7.176630 6.087113 1.772036 0.000000 46 H 3.518035 6.436381 6.083099 4.762113 4.410772 47 H 4.911955 6.909867 6.006493 4.907693 4.852655 48 H 3.563817 5.172626 4.574439 4.424437 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729771 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 3126.4904707195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4480150691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000154 0.000047 -0.000057 Rot= 1.000000 -0.000002 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2954 903. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000001895 0.000001138 2 9 0.000000491 0.000002161 0.000000969 3 9 -0.000001518 -0.000000367 -0.000000656 4 8 -0.000000374 -0.000000304 -0.000000250 5 7 0.000001695 0.000000318 0.000000138 6 7 0.000001724 -0.000001476 -0.000000552 7 7 0.000001556 -0.000001316 -0.000000626 8 7 -0.000000737 0.000000885 0.000000802 9 7 -0.000000270 -0.000003014 -0.000002262 10 6 0.000002189 -0.000001910 -0.000000092 11 6 0.000001420 -0.000000572 0.000000188 12 6 0.000001456 0.000000398 0.000000470 13 6 -0.000000327 0.000000225 0.000000503 14 6 -0.000000998 0.000002004 0.000000357 15 6 -0.000001481 0.000000934 0.000000592 16 6 0.000000416 0.000000739 -0.000000184 17 6 0.000000276 0.000001199 0.000000864 18 6 0.000000087 -0.000000014 -0.000000340 19 6 0.000000242 -0.000002567 -0.000001059 20 6 -0.000000251 -0.000000187 -0.000000060 21 6 0.000000655 -0.000000726 0.000000316 22 6 0.000000492 -0.000001310 -0.000000708 23 6 -0.000000361 -0.000001718 -0.000001327 24 6 -0.000000818 -0.000001704 -0.000001389 25 6 -0.000000201 -0.000001308 -0.000000608 26 6 -0.000000249 0.000000245 0.000000252 27 6 -0.000000854 -0.000000194 -0.000000278 28 6 -0.000000945 0.000000106 -0.000000172 29 6 -0.000000849 0.000000936 0.000000609 30 6 -0.000000325 0.000001346 0.000000316 31 6 -0.000000523 0.000001140 0.000001120 32 1 0.000002292 -0.000002375 -0.000000907 33 1 0.000001908 -0.000000228 0.000000488 34 1 -0.000000157 -0.000000482 -0.000000321 35 1 -0.000000213 0.000001741 0.000001194 36 1 0.000000470 0.000001493 0.000000983 37 1 0.000000638 0.000000308 0.000000376 38 1 0.000000756 -0.000001133 -0.000000511 39 1 -0.000000853 -0.000002183 -0.000001711 40 1 -0.000000861 -0.000000825 -0.000001015 41 1 -0.000000927 -0.000000669 -0.000000549 42 1 -0.000000940 0.000000850 0.000000276 43 1 -0.000000092 0.000001976 0.000001157 44 1 0.000001042 0.000000975 0.000000819 45 1 0.000001174 0.000000273 0.000000541 46 1 -0.000002069 0.000000956 0.000000137 47 1 -0.000001916 0.000001901 0.000000677 48 1 -0.000001845 0.000001577 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003014 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000579 RMS 0.000000161 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 DE= -2.34D-09 DEPred=-2.64D-09 R= 8.87D-01 Trust test= 8.87D-01 RLast= 7.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00174 0.00333 0.00387 0.00526 0.00760 Eigenvalues --- 0.00799 0.00922 0.01119 0.01385 0.01586 Eigenvalues --- 0.01633 0.01682 0.01802 0.01825 0.01880 Eigenvalues --- 0.01971 0.02051 0.02106 0.02127 0.02154 Eigenvalues --- 0.02186 0.02202 0.02246 0.02293 0.02326 Eigenvalues --- 0.02468 0.02513 0.02651 0.02679 0.02807 Eigenvalues --- 0.03198 0.03614 0.03998 0.04162 0.04715 Eigenvalues --- 0.04818 0.04967 0.05066 0.05310 0.05524 Eigenvalues --- 0.05648 0.05834 0.06486 0.06870 0.07349 Eigenvalues --- 0.07737 0.08076 0.08326 0.09038 0.10894 Eigenvalues --- 0.11873 0.12421 0.13426 0.13676 0.14149 Eigenvalues --- 0.14599 0.14964 0.15039 0.15167 0.15397 Eigenvalues --- 0.15627 0.15803 0.15865 0.16083 0.16585 Eigenvalues --- 0.17342 0.18370 0.18831 0.19331 0.19756 Eigenvalues --- 0.19885 0.20365 0.20538 0.21812 0.22058 Eigenvalues --- 0.22623 0.23082 0.23219 0.23517 0.24215 Eigenvalues --- 0.24612 0.24982 0.25743 0.26810 0.27163 Eigenvalues --- 0.28308 0.28874 0.29027 0.29638 0.30968 Eigenvalues --- 0.31270 0.32061 0.33042 0.33481 0.33666 Eigenvalues --- 0.34223 0.34429 0.34564 0.34892 0.34964 Eigenvalues --- 0.35249 0.35406 0.35454 0.35558 0.35725 Eigenvalues --- 0.35815 0.36177 0.36236 0.36386 0.36807 Eigenvalues --- 0.37487 0.38310 0.38547 0.39388 0.39813 Eigenvalues --- 0.41018 0.42109 0.42473 0.43176 0.43849 Eigenvalues --- 0.44359 0.45859 0.46251 0.46658 0.47208 Eigenvalues --- 0.48337 0.49107 0.49497 0.49759 0.50030 Eigenvalues --- 0.50816 0.52363 0.53624 0.54716 0.59361 Eigenvalues --- 0.63045 0.64192 1.28743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 223 222 221 220 219 RFO step: Lambda=-1.42998558D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.86401 0.03028 0.01787 0.08845 -0.00061 Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91487 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15217 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0.00000 0.01597 D89 3.13809 0.00000 0.00000 -0.00001 -0.00001 3.13808 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00001 0.00001 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02231 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 -0.00001 -0.00001 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.474263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992868 7.927263 6.676621 2 9 0 -2.008225 10.811957 2.835789 3 9 0 2.410648 9.471204 -0.001265 4 8 0 1.072971 8.393580 4.469782 5 7 0 1.117557 11.168659 5.085051 6 7 0 2.150445 10.905444 5.917315 7 7 0 2.702081 12.547898 4.464180 8 7 0 -0.511189 7.358213 6.486003 9 7 0 3.789614 4.282766 11.979349 10 6 0 3.071515 11.757065 5.506383 11 6 0 1.466682 12.143149 4.227418 12 6 0 -0.104998 10.395908 5.144845 13 6 0 -0.064656 9.168949 4.192746 14 6 0 -1.365128 8.318995 4.371654 15 6 0 -1.373251 7.103714 3.433129 16 6 0 -1.499128 7.858967 5.799890 17 6 0 -2.209186 7.235619 8.040158 18 6 0 -0.890800 7.007283 7.765123 19 6 0 2.997900 4.745117 11.268979 20 6 0 0.109869 6.429480 8.681375 21 6 0 -0.108312 6.399049 10.064158 22 6 0 0.832876 5.844374 10.916442 23 6 0 2.017664 5.316993 10.389948 24 6 0 2.251529 5.349766 9.010910 25 6 0 1.300903 5.903264 8.167522 26 6 0 0.061706 9.652644 2.750728 27 6 0 1.187193 9.326285 1.996231 28 6 0 1.312095 9.800867 0.700742 29 6 0 0.351368 10.601340 0.105451 30 6 0 -0.777133 10.933125 0.846802 31 6 0 -0.900395 10.457873 2.141106 32 1 0 4.041857 11.814064 5.978990 33 1 0 0.798884 12.522183 3.467275 34 1 0 0.906309 7.948042 5.319918 35 1 0 -2.219951 8.956325 4.135334 36 1 0 -2.757667 7.021943 8.945376 37 1 0 -1.011554 6.826216 10.485619 38 1 0 0.658286 5.826272 11.986001 39 1 0 3.170403 4.941417 8.606019 40 1 0 1.475852 5.925021 7.098392 41 1 0 1.960865 8.706608 2.429086 42 1 0 0.483678 10.955186 -0.909697 43 1 0 -1.560762 11.556275 0.432861 44 1 0 -0.945944 11.045307 4.899813 45 1 0 -0.211073 10.061048 6.177040 46 1 0 -0.493681 6.482369 3.614218 47 1 0 -2.269515 6.501843 3.599613 48 1 0 -1.364696 7.426080 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649584 4.244083 4.789668 0.000000 5 N 5.471319 3.867419 5.515800 2.842817 0.000000 6 N 5.991641 5.176782 6.095436 3.092857 1.352332 7 N 7.660131 5.277512 5.430578 4.462330 2.190548 8 N 2.553210 5.243426 7.422029 2.765265 4.374354 9 N 9.348976 12.643178 13.128464 8.981789 10.103799 10 C 7.267295 5.816276 5.999675 4.047438 2.083674 11 C 6.607562 3.972868 5.090395 3.777965 1.344267 12 C 4.096381 3.021110 5.802241 2.419223 1.447535 13 C 4.035572 2.884140 4.879366 1.404329 2.488509 14 C 2.848836 2.997885 5.891221 2.441212 3.846199 15 C 3.717746 3.809339 5.631870 2.953372 5.045468 16 C 1.733373 4.214880 7.179071 2.944603 4.279263 17 C 1.718070 6.317913 9.539664 4.986081 5.938743 18 C 2.539664 6.326335 8.791317 4.078907 5.341659 19 C 8.191771 11.531978 12.235161 7.952717 9.112548 20 C 3.986148 7.606793 9.483350 4.745816 6.033970 21 C 4.704413 8.679443 10.821092 6.055627 7.003101 22 C 6.078719 9.901802 11.612045 6.936535 7.901529 23 C 6.760750 10.171908 11.197733 6.738412 7.949472 24 C 6.292543 9.279717 9.911149 5.592463 7.110399 25 C 4.975523 7.966992 8.982807 4.463956 6.104066 26 C 5.264978 2.373995 3.622695 2.358611 2.976943 27 C 6.429325 3.622536 2.346878 2.646024 3.597222 28 C 7.599620 4.074954 1.344734 4.030298 4.596833 29 C 7.843142 3.614801 2.351431 4.943916 5.070041 30 C 6.923256 2.342293 3.608099 4.795640 4.648449 31 C 5.599404 1.354713 4.065252 3.684863 3.639253 32 H 8.067296 6.891112 6.626710 4.774066 3.125253 33 H 6.766873 3.347164 4.892547 4.257406 2.133256 34 H 4.128517 4.781989 5.735683 0.974172 3.236072 35 H 2.848598 2.275305 6.230489 3.357361 4.115257 36 H 2.454012 7.228618 10.618510 6.048645 6.864016 37 H 4.432423 8.683281 11.343816 6.556840 7.249555 38 H 6.777508 10.756101 12.651121 7.953401 8.739287 39 H 7.115038 9.725069 9.756103 5.781445 7.442441 40 H 4.914908 7.361434 7.990894 3.628454 5.628290 41 H 6.571788 4.511271 2.587183 2.247395 3.718470 42 H 8.877326 4.500973 2.596279 5.987312 6.031947 43 H 7.362417 2.555053 4.506449 5.765060 5.382054 44 H 4.131481 2.333042 6.145329 3.360446 2.075468 45 H 3.541327 3.867502 6.737417 2.709972 2.045605 46 H 4.208558 4.652432 5.517244 2.615170 5.169212 47 H 3.467425 4.385063 6.609641 3.938029 5.954658 48 H 4.613155 3.475260 4.914438 3.347490 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471079 6.430062 0.000000 9 N 9.126609 11.223765 7.624444 0.000000 10 C 1.320036 1.359443 5.757198 9.913632 0.000000 11 C 2.203451 1.321396 5.648786 11.281581 2.088133 12 C 2.437900 3.601952 3.345338 9.962377 3.474722 13 C 3.300943 4.375592 2.955873 9.968017 4.273120 14 C 4.630123 5.868081 2.474426 10.036909 5.726407 15 C 5.748109 6.878265 3.182446 10.375491 6.760770 16 C 4.755438 6.435864 1.302892 8.885141 6.014324 17 C 6.081155 8.070221 2.305129 7.760294 7.399277 18 C 5.278183 7.382644 1.379639 6.862140 6.585004 19 C 8.204152 10.357421 6.482194 1.159830 9.076362 20 C 5.642538 7.870155 2.463315 5.387535 6.872779 21 C 6.527317 8.778747 3.726325 4.831195 7.719647 22 C 7.234755 9.490144 4.871038 3.508660 8.321067 23 C 7.159110 9.373854 5.079613 2.595309 8.150726 24 C 6.359725 8.525776 4.247544 3.509391 7.348984 25 C 5.550401 7.734933 2.868460 4.832155 6.669611 26 C 3.994949 4.276681 4.420961 11.309303 4.591425 27 C 4.335494 4.331796 5.188050 11.483568 4.666962 28 C 5.397737 4.862274 6.539126 12.798223 5.478728 29 C 6.091545 5.321040 7.209253 13.882917 6.156701 30 C 5.855047 5.272367 6.682163 13.748311 6.099399 31 C 4.875213 4.768932 5.351402 12.526738 5.365544 32 H 2.099247 2.151316 6.390767 9.632673 1.080819 33 H 3.231603 2.148637 6.123365 12.218342 3.147733 34 H 3.263584 5.011563 1.927940 8.129927 4.385379 35 H 5.106357 6.101962 3.316545 10.930947 6.141949 36 H 6.952718 8.968062 3.347873 7.718483 8.259989 37 H 6.892585 9.098706 4.065749 5.634855 8.110334 38 H 8.053165 10.292480 5.827907 3.491085 9.109524 39 H 6.621107 8.673679 4.887689 3.492362 7.488029 40 H 5.162812 7.232234 2.525350 5.645728 6.252469 41 H 4.127780 4.409821 4.938400 10.682801 4.473097 42 H 7.027709 6.027985 8.283982 14.885494 6.964625 43 H 6.654011 5.950351 7.440823 14.657825 6.873058 44 H 3.262284 3.969338 4.037285 10.875537 4.124865 45 H 2.521354 4.195805 2.736940 9.113771 3.755215 46 H 5.644400 6.908399 3.002425 9.651958 6.641787 47 H 6.655786 7.875216 3.486592 10.576262 7.731736 48 H 6.075146 6.861183 4.184984 11.331893 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345454 1.553561 0.000000 14 C 4.760683 2.549377 1.563860 0.000000 15 C 5.838837 3.921349 2.560202 1.535513 0.000000 16 C 5.442693 2.967954 2.521245 1.506466 2.487531 17 C 7.220307 4.774712 4.810338 3.917150 4.684112 18 C 6.667098 4.355011 4.256430 3.668952 4.359843 19 C 10.327588 8.891818 8.889466 8.909641 9.277418 20 C 7.370528 5.318437 5.261459 4.931489 5.495301 21 C 8.339233 6.338338 6.492128 6.137620 6.787280 22 C 9.209740 7.409953 7.554234 7.334114 7.902715 23 C 9.212858 7.603432 7.588079 7.528291 7.942797 24 C 8.345527 6.779619 6.570051 6.589327 6.879463 25 C 7.381603 5.594371 5.322433 5.229923 5.568363 26 C 3.218259 2.512375 1.526219 2.538085 3.003633 27 C 3.604308 3.567579 2.533092 3.629271 3.682440 28 C 4.236464 4.702369 3.806422 4.779023 4.685259 29 C 4.540013 5.064185 4.350954 5.133804 5.126513 30 C 4.234080 4.383325 3.849062 4.427639 4.659273 31 C 3.577137 3.107885 2.563009 3.125079 3.625369 32 H 3.131745 4.461319 5.201034 6.635852 7.615261 33 H 1.080481 2.855221 3.537823 4.813278 5.837734 34 H 4.371098 2.654325 1.924553 2.489225 3.077216 35 H 4.873971 2.750371 2.166519 1.092136 2.154567 36 H 8.144384 5.732742 5.869364 4.953831 5.684027 37 H 8.577674 6.487558 6.781243 6.303489 7.067209 38 H 10.037532 8.262300 8.510638 8.263544 8.883166 39 H 8.598823 7.242890 6.914811 7.064625 7.216587 40 H 6.848918 5.128768 4.619416 4.608403 4.789662 41 H 3.909991 3.807476 2.725250 3.871181 3.833236 42 H 5.363535 6.108749 5.433805 6.185488 6.094437 43 H 4.889632 5.066408 4.698339 5.102190 5.372342 44 H 2.734618 1.090390 2.190281 2.808459 4.227281 45 H 3.309234 1.090326 2.180528 2.761523 4.198277 46 H 6.021916 4.220152 2.781451 2.169406 1.092019 47 H 6.795413 4.715572 3.510935 2.171636 1.092362 48 H 5.800452 4.242456 2.824757 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735002 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716960 3.034814 2.503556 3.719629 1.400220 22 C 5.972933 4.411656 3.775477 2.453564 2.420870 23 C 6.316494 5.202778 4.266843 1.435478 2.792227 24 C 5.538426 4.939309 3.764781 2.453883 2.420967 25 C 4.155795 3.756609 2.486834 3.720233 1.399825 26 C 3.866635 6.243158 5.748857 10.259905 6.750088 27 C 4.882332 7.241224 6.555604 10.499982 7.365003 28 C 6.138017 8.535042 7.909636 11.835969 8.746548 29 C 6.585711 8.991335 8.551655 12.881143 9.539876 30 C 5.874078 8.213811 7.955395 12.695041 9.080205 31 C 4.527637 6.847969 6.598199 11.452089 7.747497 32 H 6.810094 8.017862 7.115231 8.890660 7.194245 33 H 5.698029 7.609698 7.193097 11.233210 8.048765 34 H 2.454472 4.196851 3.177051 7.072821 3.773558 35 H 2.120030 4.267153 4.329062 9.790257 5.699079 36 H 3.489787 1.079773 2.208711 6.611325 2.939978 37 H 4.822899 2.753581 2.729187 4.584795 2.161084 38 H 6.859611 5.077237 4.648684 2.675222 3.403700 39 H 6.179885 5.875674 4.633388 2.675751 3.403951 40 H 3.778460 4.022946 2.686422 4.593757 2.150866 41 H 4.904321 7.144037 6.284345 9.742308 6.906709 42 H 7.650925 10.059155 9.629519 13.899871 10.611806 43 H 6.517582 8.772655 8.654723 13.586563 9.854594 44 H 3.356920 5.096201 4.951634 9.788390 6.059770 45 H 2.578854 3.930230 3.508491 8.030222 4.423006 46 H 2.771841 4.806171 4.202767 8.590957 5.103249 47 H 2.697499 4.501167 4.416764 9.468417 5.611685 48 H 3.440342 5.716549 5.412659 10.250086 6.538712 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006312 9.043036 8.998963 7.905692 6.703366 27 C 8.679775 9.582245 9.339090 8.133341 7.057963 28 C 10.062975 10.965583 10.699704 9.473845 8.422840 29 C 10.818799 11.821088 11.682113 10.511748 9.379261 30 C 10.293921 11.396717 11.420309 10.344049 9.121988 31 C 8.937349 10.064548 10.148257 9.122587 7.868155 32 H 7.952036 8.385296 8.109614 7.361044 6.873140 33 H 9.046250 10.004218 10.065962 9.180721 8.133537 34 H 5.092803 5.979288 5.819169 4.709997 3.527841 35 H 6.793352 8.061478 8.385841 7.534763 6.162478 36 H 2.942575 4.261897 5.272327 5.281336 4.281178 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872940 39 H 3.873091 3.408433 2.156911 1.083982 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240185 9.027733 8.652632 7.394139 6.420587 42 H 11.896820 12.887976 12.721019 11.531023 10.420446 43 H 11.021273 12.176238 12.283214 11.253321 9.998531 44 H 6.997128 8.149462 8.469837 7.717781 6.493600 45 H 5.341393 6.429004 6.724724 6.024235 4.851314 46 H 6.461979 7.449111 7.319527 6.159809 4.928334 47 H 6.817016 7.974527 8.117415 7.144876 5.828548 48 H 7.844301 8.946462 8.938409 7.825006 6.542895 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561926 5.495501 6.274111 7.041937 7.094933 33 H 3.048135 3.539565 3.914416 3.897662 3.446130 34 H 3.196837 3.609065 4.993437 5.876957 5.635022 35 H 2.758251 4.039958 4.998502 5.055464 4.099256 36 H 7.296788 8.316401 9.605174 10.031075 9.209058 37 H 8.304765 9.118911 10.487693 11.129106 10.479906 38 H 10.014355 10.598366 11.982569 12.807926 12.337833 39 H 8.132902 8.176154 9.463666 10.594402 10.568304 40 H 5.898912 6.138727 7.481906 8.487264 8.321022 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410091 3.868880 3.377354 2.162253 1.083392 44 H 2.751987 3.992004 4.927430 4.986585 4.058075 45 H 3.461332 4.469250 5.690130 6.121475 5.430689 46 H 3.332373 3.678461 4.770912 5.476448 5.248634 47 H 4.010329 4.743114 5.667004 5.990332 5.425995 48 H 2.668833 3.205871 3.956875 4.271325 3.876162 31 32 33 34 35 31 C 0.000000 32 H 6.402692 0.000000 33 H 2.984568 4.162574 0.000000 34 H 4.434894 5.021172 4.936253 0.000000 35 H 2.823618 7.125727 4.719641 3.491902 0.000000 36 H 7.845583 8.831613 8.538811 5.237015 5.212243 37 H 9.101219 8.409833 9.218399 5.623269 6.806152 38 H 10.991050 9.131615 10.836221 7.000006 8.928296 39 H 9.423258 7.409048 9.460381 4.996436 8.072325 40 H 7.125165 6.520603 7.560810 2.753172 5.623831 41 H 3.366997 5.156417 4.121486 3.169294 4.522484 42 H 3.386794 7.800790 4.659691 6.930343 6.062787 43 H 2.135572 7.887670 3.963404 6.556608 4.571933 44 H 2.820925 5.160792 2.697731 3.633233 2.563467 45 H 4.113563 4.604314 3.797371 2.539290 3.069946 46 H 4.259121 7.388520 6.178323 2.649072 3.061377 47 H 4.433047 8.585717 6.758482 3.890604 2.512754 48 H 3.077185 7.833862 5.640289 3.743933 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726919 2.457519 0.000000 39 H 6.291722 4.957230 4.303253 0.000000 40 H 4.747344 4.297982 4.956500 2.472230 0.000000 41 H 8.219773 8.790840 10.066165 7.334450 5.456637 42 H 11.095007 12.212180 13.879312 11.572933 9.508757 43 H 9.718830 11.123534 13.085570 11.529995 9.239120 44 H 5.986349 7.000447 8.945722 8.242436 6.075868 45 H 4.835802 5.446903 7.241073 6.598859 4.560847 46 H 5.817045 6.899461 8.476098 6.381076 4.040936 47 H 5.393142 7.007479 8.908419 7.555908 5.157708 48 H 6.714365 8.125949 9.936998 8.086118 5.700455 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474767 5.983506 4.537923 0.000000 45 H 4.538610 7.176630 6.087114 1.772036 0.000000 46 H 3.518036 6.436392 6.083109 4.762110 4.410767 47 H 4.911948 6.909864 6.006491 4.907690 4.852654 48 H 3.563800 5.172624 4.574445 4.424436 4.755951 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729770 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 3126.4901910842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4477354321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000012 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3663 3513. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000352 0.000001716 0.000001174 2 9 0.000000488 0.000001792 0.000001165 3 9 -0.000001460 -0.000000483 -0.000000743 4 8 -0.000000481 -0.000000208 -0.000000187 5 7 0.000001653 -0.000000758 -0.000000192 6 7 0.000001573 -0.000000972 -0.000000116 7 7 0.000002267 -0.000001569 -0.000000189 8 7 -0.000000171 0.000000225 -0.000000062 9 7 -0.000000203 -0.000003102 -0.000001936 10 6 0.000001749 -0.000001614 -0.000000758 11 6 0.000001667 -0.000000292 0.000000000 12 6 0.000000864 0.000000351 0.000000570 13 6 0.000000056 0.000000291 0.000000039 14 6 -0.000000390 0.000001194 0.000000713 15 6 -0.000001763 0.000001250 0.000000321 16 6 -0.000000784 0.000001302 0.000000686 17 6 0.000000100 0.000001157 0.000000589 18 6 -0.000000108 0.000000576 0.000000605 19 6 -0.000000011 -0.000002621 -0.000001639 20 6 -0.000000041 -0.000000309 -0.000000239 21 6 0.000000332 -0.000000272 -0.000000143 22 6 0.000000618 -0.000001068 -0.000000554 23 6 -0.000000071 -0.000001743 -0.000001007 24 6 -0.000000536 -0.000001720 -0.000001191 25 6 -0.000000555 -0.000001068 -0.000000805 26 6 -0.000000681 0.000000871 0.000000148 27 6 -0.000000901 0.000000089 -0.000000082 28 6 -0.000000993 0.000000073 -0.000000255 29 6 -0.000000888 0.000000803 0.000000262 30 6 -0.000000353 0.000001398 0.000001043 31 6 0.000000140 0.000001209 0.000000696 32 1 0.000002306 -0.000002410 -0.000000877 33 1 0.000001656 0.000000049 0.000000518 34 1 -0.000000473 -0.000000279 -0.000000219 35 1 -0.000000159 0.000001853 0.000001074 36 1 0.000000414 0.000001313 0.000000935 37 1 0.000000884 -0.000000029 0.000000188 38 1 0.000000842 -0.000001217 -0.000000557 39 1 -0.000001037 -0.000002189 -0.000001608 40 1 -0.000001001 -0.000000937 -0.000000869 41 1 -0.000000994 -0.000000593 -0.000000579 42 1 -0.000000909 0.000000874 0.000000283 43 1 -0.000000030 0.000001902 0.000001166 44 1 0.000001504 0.000000791 0.000000983 45 1 0.000001273 0.000000294 0.000000462 46 1 -0.000001916 0.000000756 -0.000000051 47 1 -0.000001942 0.000001864 0.000000666 48 1 -0.000001885 0.000001459 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000363 RMS 0.000000077 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 DE= -1.62D-10 DEPred=-2.47D-11 R= 6.56D+00 Trust test= 6.56D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00152 0.00217 0.00380 0.00596 Eigenvalues --- 0.00690 0.00922 0.00947 0.01104 0.01554 Eigenvalues --- 0.01613 0.01630 0.01780 0.01827 0.01848 Eigenvalues --- 0.01949 0.01969 0.02049 0.02131 0.02150 Eigenvalues --- 0.02182 0.02241 0.02261 0.02309 0.02326 Eigenvalues --- 0.02366 0.02483 0.02643 0.02778 0.02840 Eigenvalues --- 0.03046 0.03498 0.03625 0.04105 0.04692 Eigenvalues --- 0.04767 0.04809 0.05043 0.05141 0.05219 Eigenvalues --- 0.05430 0.05519 0.06333 0.06768 0.07279 Eigenvalues --- 0.07786 0.07974 0.08518 0.09408 0.10456 Eigenvalues --- 0.10778 0.12108 0.13106 0.13402 0.13785 Eigenvalues --- 0.14434 0.14728 0.14973 0.15182 0.15278 Eigenvalues --- 0.15476 0.15684 0.15817 0.15911 0.16059 Eigenvalues --- 0.17204 0.18006 0.18154 0.19109 0.19508 Eigenvalues --- 0.19922 0.20393 0.20648 0.21298 0.21732 Eigenvalues --- 0.22195 0.22800 0.23038 0.23173 0.23779 Eigenvalues --- 0.23975 0.24470 0.24701 0.26144 0.26974 Eigenvalues --- 0.27058 0.28180 0.29342 0.29451 0.30481 Eigenvalues --- 0.31455 0.32334 0.32783 0.33092 0.33676 Eigenvalues --- 0.33812 0.34263 0.34626 0.34831 0.34921 Eigenvalues --- 0.35121 0.35239 0.35334 0.35521 0.35570 Eigenvalues --- 0.35855 0.35925 0.36179 0.36288 0.36542 Eigenvalues --- 0.36964 0.37694 0.38512 0.39074 0.39768 Eigenvalues --- 0.40718 0.41791 0.41997 0.42860 0.43528 Eigenvalues --- 0.43724 0.44950 0.46147 0.46500 0.47419 Eigenvalues --- 0.47748 0.48427 0.48740 0.49504 0.50009 Eigenvalues --- 0.50583 0.51219 0.52289 0.53891 0.60064 Eigenvalues --- 0.62175 0.63557 1.28003 Eigenvalue 1 is 1.76D-07 Eigenvector: D63 D65 D67 D62 D60 1 0.24540 0.21870 0.18919 0.18762 0.18666 D61 D59 D57 D12 D58 1 0.18274 0.17206 0.17110 0.17080 0.16718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 224 223 222 221 220 RFO step: Lambda=-4.04259385D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56506 0.21574 -0.00623 0.00418 0.22125 Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.945846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992888 7.927214 6.676609 2 9 0 -2.008231 10.811956 2.835784 3 9 0 2.410659 9.471226 -0.001256 4 8 0 1.072956 8.393564 4.469785 5 7 0 1.117560 11.168646 5.085054 6 7 0 2.150444 10.905424 5.917321 7 7 0 2.702107 12.547855 4.464173 8 7 0 -0.511196 7.358219 6.486003 9 7 0 3.789626 4.282801 11.979354 10 6 0 3.071529 11.757028 5.506384 11 6 0 1.466701 12.143125 4.227416 12 6 0 -0.105000 10.395901 5.144847 13 6 0 -0.064665 9.168940 4.192745 14 6 0 -1.365142 8.318993 4.371654 15 6 0 -1.373274 7.103716 3.433123 16 6 0 -1.499141 7.858960 5.799888 17 6 0 -2.209197 7.235579 8.040147 18 6 0 -0.890805 7.007273 7.765119 19 6 0 2.997912 4.745147 11.268979 20 6 0 0.109871 6.429487 8.681374 21 6 0 -0.108309 6.399064 10.064156 22 6 0 0.832884 5.844397 10.916443 23 6 0 2.017676 5.317023 10.389951 24 6 0 2.251542 5.349793 9.010912 25 6 0 1.300911 5.903278 8.167521 26 6 0 0.061699 9.652639 2.750726 27 6 0 1.187190 9.326287 1.996232 28 6 0 1.312101 9.800884 0.700749 29 6 0 0.351380 10.601366 0.105460 30 6 0 -0.777125 10.933145 0.846809 31 6 0 -0.900397 10.457878 2.141105 32 1 0 4.041871 11.814018 5.978993 33 1 0 0.798908 12.522167 3.467272 34 1 0 0.906284 7.948025 5.319919 35 1 0 -2.219964 8.956328 4.135339 36 1 0 -2.757677 7.021887 8.945362 37 1 0 -1.011554 6.826226 10.485614 38 1 0 0.658292 5.826297 11.986002 39 1 0 3.170419 4.941450 8.606022 40 1 0 1.475860 5.925033 7.098391 41 1 0 1.960859 8.706605 2.429084 42 1 0 0.483695 10.955223 -0.909684 43 1 0 -1.560750 11.556299 0.432869 44 1 0 -0.945944 11.045302 4.899816 45 1 0 -0.211075 10.061043 6.177043 46 1 0 -0.493712 6.482360 3.614215 47 1 0 -2.269545 6.501854 3.599600 48 1 0 -1.364710 7.426084 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903389 0.000000 3 F 8.727896 5.419680 0.000000 4 O 4.649586 4.244089 4.789677 0.000000 5 N 5.471354 3.867430 5.515785 2.842820 0.000000 6 N 5.991671 5.176793 6.095424 3.092860 1.352333 7 N 7.660168 5.277526 5.430529 4.462320 2.190549 8 N 2.553211 5.243425 7.422032 2.765251 4.374341 9 N 9.348975 12.643175 13.128454 8.981775 10.103769 10 C 7.267328 5.816290 5.999645 4.047434 2.083677 11 C 6.607600 3.972883 5.090360 3.777960 1.344266 12 C 4.096414 3.021119 5.802236 2.419224 1.447536 13 C 4.035586 2.884145 4.879370 1.404330 2.488513 14 C 2.848836 2.997886 5.891235 2.441211 3.846202 15 C 3.717728 3.809334 5.631892 2.953374 5.045472 16 C 1.733372 4.214887 7.179082 2.944599 4.279268 17 C 1.718070 6.317931 9.539672 4.986075 5.938763 18 C 2.539666 6.326342 8.791320 4.078896 5.341657 19 C 8.191770 11.531973 12.235149 7.952700 9.112518 20 C 3.986149 7.606794 9.483346 4.745800 6.033953 21 C 4.704415 8.679440 10.821086 6.055610 7.003080 22 C 6.078721 9.901799 11.612037 6.936519 7.901504 23 C 6.760751 10.171904 11.197723 6.738395 7.949442 24 C 6.292544 9.279714 9.911140 5.592445 7.110367 25 C 4.975525 7.966992 8.982801 4.463938 6.104041 26 C 5.264993 2.373996 3.622696 2.358617 2.976945 27 C 6.429339 3.622537 2.346878 2.646032 3.597215 28 C 7.599637 4.074953 1.344736 4.030307 4.596820 29 C 7.843164 3.614800 2.351432 4.943925 5.070029 30 C 6.923280 2.342292 3.608100 4.795647 4.648442 31 C 5.599426 1.354712 4.065253 3.684869 3.639255 32 H 8.067326 6.891126 6.626681 4.774062 3.125257 33 H 6.766916 3.347182 4.892511 4.257404 2.133255 34 H 4.128509 4.781989 5.735694 0.974173 3.236078 35 H 2.848604 2.275308 6.230505 3.357362 4.115261 36 H 2.454013 7.228640 10.618518 6.048639 6.864040 37 H 4.432424 8.683278 11.343809 6.556824 7.249537 38 H 6.777508 10.756097 12.651113 7.953385 8.739262 39 H 7.115039 9.725065 9.756092 5.781427 7.442407 40 H 4.914910 7.361435 7.990890 3.628436 5.628267 41 H 6.571798 4.511273 2.587183 2.247404 3.718464 42 H 8.877348 4.500972 2.596282 5.987320 6.031933 43 H 7.362444 2.555051 4.506449 5.765067 5.382049 44 H 4.131519 2.333052 6.145324 3.360446 2.075470 45 H 3.541366 3.867512 6.737414 2.709973 2.045604 46 H 4.208533 4.652432 5.517275 2.615177 5.169221 47 H 3.467401 4.385052 6.609662 3.938033 5.954662 48 H 4.613145 3.475253 4.914457 3.347488 5.237772 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471061 6.430042 0.000000 9 N 9.126570 11.223714 7.624445 0.000000 10 C 1.320036 1.359443 5.757177 9.913579 0.000000 11 C 2.203449 1.321397 5.648771 11.281542 2.088134 12 C 2.437900 3.601954 3.345326 9.962358 3.474725 13 C 3.300946 4.375588 2.955864 9.968008 4.273121 14 C 4.630125 5.868079 2.474425 10.036910 5.726407 15 C 5.748114 6.878259 3.182455 10.375507 6.760769 16 C 4.755440 6.435866 1.302893 8.885142 6.014325 17 C 6.081170 8.070241 2.305128 7.760291 7.399292 18 C 5.278175 7.382636 1.379640 6.862139 6.584994 19 C 8.204112 10.357371 6.482194 1.159830 9.076309 20 C 5.642512 7.870128 2.463315 5.387534 6.872748 21 C 6.527288 8.778718 3.726323 4.831194 7.719613 22 C 7.234720 9.490107 4.871038 3.508658 8.321026 23 C 7.159068 9.373805 5.079614 2.595308 8.150674 24 C 6.359682 8.525722 4.247547 3.509390 7.348928 25 C 5.550367 7.734892 2.868464 4.832154 6.669567 26 C 3.994953 4.276673 4.420957 11.309295 4.591425 27 C 4.335490 4.331767 5.188049 11.483560 4.666948 28 C 5.397727 4.862235 6.539127 12.798215 5.478706 29 C 6.091536 5.321007 7.209256 13.882909 6.156684 30 C 5.855043 5.272349 6.682165 13.748303 6.099391 31 C 4.875217 4.768929 5.351401 12.526732 5.365547 32 H 2.099248 2.151317 6.390745 9.632610 1.080819 33 H 3.231601 2.148636 6.123354 12.218309 3.147733 34 H 3.263592 5.011559 1.927919 8.129920 4.385380 35 H 5.106359 6.101966 3.316543 10.930946 6.141953 36 H 6.952736 8.968089 3.347872 7.718476 8.260010 37 H 6.892561 9.098686 4.065743 5.634855 8.110309 38 H 8.053132 10.292446 5.827905 3.491085 9.109486 39 H 6.621061 8.673617 4.887693 3.492364 7.487966 40 H 5.162779 7.232190 2.525358 5.645727 6.252424 41 H 4.127777 4.409789 4.938399 10.682793 4.473080 42 H 7.027697 6.027949 8.283986 14.885485 6.964604 43 H 6.654008 5.950340 7.440825 14.657817 6.873054 44 H 3.262285 3.969349 4.037273 10.875518 4.124872 45 H 2.521350 4.195807 2.736930 9.113753 3.755215 46 H 5.644409 6.908395 3.002432 9.651973 6.641790 47 H 6.655792 7.875211 3.486614 10.576295 7.731737 48 H 6.075146 6.861171 4.184990 11.331904 6.939168 11 12 13 14 15 11 C 0.000000 12 C 2.522838 0.000000 13 C 3.345454 1.553563 0.000000 14 C 4.760685 2.549379 1.563860 0.000000 15 C 5.838836 3.921352 2.560202 1.535515 0.000000 16 C 5.442698 2.967959 2.521246 1.506466 2.487532 17 C 7.220329 4.774730 4.810343 3.917149 4.684103 18 C 6.667094 4.355010 4.256426 3.668952 4.359847 19 C 10.327550 8.891798 8.889455 8.909641 9.277432 20 C 7.370508 5.318424 5.261450 4.931489 5.495311 21 C 8.339210 6.338322 6.492117 6.137617 6.787287 22 C 9.209711 7.409935 7.554223 7.334112 7.902726 23 C 9.212821 7.603411 7.588067 7.528291 7.942811 24 C 8.345487 6.779598 6.570040 6.589329 6.879481 25 C 7.381572 5.594355 5.322423 5.229926 5.568378 26 C 3.218255 2.512378 1.526221 2.538088 3.003635 27 C 3.604287 3.567577 2.533096 3.629280 3.682453 28 C 4.236434 4.702364 3.806426 4.779035 4.685278 29 C 4.539988 5.064180 4.350959 5.133818 5.126532 30 C 4.234066 4.383323 3.849066 4.427651 4.659286 31 C 3.577136 3.107887 2.563013 3.125086 3.625373 32 H 3.131746 4.461322 5.201034 6.635851 7.615260 33 H 1.080481 2.855226 3.537824 4.813282 5.837735 34 H 4.371098 2.654326 1.924551 2.489216 3.077213 35 H 4.873977 2.750373 2.166520 1.092136 2.154567 36 H 8.144412 5.732763 5.869370 4.953831 5.684016 37 H 8.577657 6.487543 6.781232 6.303482 7.067211 38 H 10.037505 8.262282 8.510628 8.263541 8.883175 39 H 8.598777 7.242868 6.914800 7.064629 7.216607 40 H 6.848887 5.128754 4.619408 4.608409 4.789681 41 H 3.909970 3.807475 2.725253 3.871189 3.833248 42 H 5.363507 6.108743 5.433810 6.185502 6.094457 43 H 4.889623 5.066406 4.698343 5.102200 5.372353 44 H 2.734628 1.090389 2.190282 2.808459 4.227280 45 H 3.309236 1.090326 2.180532 2.761528 4.198283 46 H 6.021918 4.220159 2.781455 2.169407 1.092020 47 H 6.795412 4.715576 3.510935 2.171638 1.092362 48 H 5.800446 4.242456 2.824754 2.173956 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613743 5.702312 0.000000 20 C 3.596564 2.537525 1.474691 4.227704 0.000000 21 C 4.716958 3.034815 2.503555 3.719630 1.400220 22 C 5.972933 4.411658 3.775476 2.453565 2.420870 23 C 6.316495 5.202777 4.266842 1.435478 2.792226 24 C 5.538430 4.939308 3.764782 2.453881 2.420968 25 C 4.155799 3.756608 2.486835 3.720231 1.399826 26 C 3.866639 6.243166 5.748857 10.259895 6.750082 27 C 4.882339 7.241230 6.555605 10.499971 7.364998 28 C 6.138027 8.535051 7.909639 11.835959 8.746545 29 C 6.585723 8.991348 8.551661 12.881133 9.539875 30 C 5.874089 8.213826 7.955402 12.695033 9.080205 31 C 4.527645 6.847982 6.598204 11.452082 7.747496 32 H 6.810094 8.017875 7.115218 8.890598 7.194210 33 H 5.698038 7.609724 7.193099 11.233178 8.048750 34 H 2.454460 4.196837 3.177034 7.072811 3.773541 35 H 2.120030 4.267156 4.329063 9.790255 5.699078 36 H 3.489786 1.079772 2.208709 6.611319 2.939976 37 H 4.822894 2.753585 2.729185 4.584797 2.161083 38 H 6.859609 5.077238 4.648683 2.675226 3.403700 39 H 6.179890 5.875671 4.633388 2.675750 3.403951 40 H 3.778468 4.022944 2.686424 4.593754 2.150868 41 H 4.904328 7.144040 6.284344 9.742298 6.906703 42 H 7.650937 10.059169 9.629526 13.899862 10.611806 43 H 6.517593 8.772673 8.654731 13.586555 9.854594 44 H 3.356923 5.096222 4.951634 9.788370 6.059759 45 H 2.578862 3.930254 3.508493 8.030203 4.422994 46 H 2.771838 4.806152 4.202764 8.590969 5.103255 47 H 2.697504 4.501161 4.416778 9.468448 5.611710 48 H 3.440344 5.716544 5.412661 10.250094 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789119 2.426576 1.399112 0.000000 25 C 2.414317 2.789101 2.407621 1.386129 0.000000 26 C 8.006304 9.043028 8.998953 7.905682 6.703359 27 C 8.679767 9.582237 9.339080 8.133332 7.057956 28 C 10.062969 10.965575 10.699695 9.473836 8.422835 29 C 10.818794 11.821081 11.682105 10.511742 9.379258 30 C 10.293916 11.396711 11.420302 10.344043 9.121986 31 C 8.937344 10.064543 10.148250 9.122581 7.868153 32 H 7.951999 8.385248 8.109553 7.360979 6.873090 33 H 9.046232 10.004195 10.065931 9.180688 8.133513 34 H 5.092786 5.979274 5.819157 4.709985 3.527827 35 H 6.793347 8.061474 8.385839 7.534764 6.162480 36 H 2.942577 4.261897 5.272323 5.281332 4.281174 37 H 1.084411 2.133437 3.385717 3.873293 3.401894 38 H 2.146912 1.083867 2.157468 3.408323 3.872942 39 H 3.873093 3.408436 2.156913 1.083982 2.147664 40 H 3.395594 3.872653 3.390812 2.142503 1.083568 41 H 8.240177 9.027725 8.652623 7.394128 6.420579 42 H 11.896815 12.887969 12.721011 11.531016 10.420443 43 H 11.021269 12.176233 12.283207 11.253316 9.998530 44 H 6.997111 8.149444 8.469817 7.717761 6.493586 45 H 5.341376 6.428986 6.724704 6.024215 4.851300 46 H 6.461982 7.449120 7.319540 6.159826 4.928347 47 H 6.817037 7.974554 8.117447 7.144912 5.828581 48 H 7.844306 8.946470 8.938419 7.825018 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825143 2.428873 1.384964 0.000000 30 C 2.442995 2.785983 2.380801 1.390395 0.000000 31 C 1.394875 2.378972 2.720554 2.394031 1.384297 32 H 5.561927 5.495488 6.274090 7.041920 7.094926 33 H 3.048131 3.539544 3.914383 3.897632 3.446113 34 H 3.196840 3.609073 4.993446 5.876965 5.635026 35 H 2.758258 4.039969 4.998516 5.055481 4.099271 36 H 7.296797 8.316408 9.605184 10.031090 9.209076 37 H 8.304756 9.118904 10.487686 11.129101 10.479901 38 H 10.014347 10.598357 11.982561 12.807918 12.337826 39 H 8.132892 8.176143 9.463656 10.594394 10.568297 40 H 5.898906 6.138721 7.481903 8.487263 8.321022 41 H 2.145983 1.081634 2.146038 3.402907 3.867510 42 H 3.908121 3.404803 2.147614 1.083161 2.162272 43 H 3.410092 3.868881 3.377354 2.162253 1.083391 44 H 2.751989 3.992002 4.927424 4.986580 4.058072 45 H 3.461336 4.469250 5.690127 6.121473 5.430688 46 H 3.332382 3.678481 4.770938 5.476473 5.248652 47 H 4.010328 4.743125 5.667021 5.990348 5.426004 48 H 2.668829 3.205878 3.956891 4.271344 3.876175 31 32 33 34 35 31 C 0.000000 32 H 6.402696 0.000000 33 H 2.984568 4.162574 0.000000 34 H 4.434897 5.021174 4.936254 0.000000 35 H 2.823628 7.125730 4.719651 3.491895 0.000000 36 H 7.845599 8.831631 8.538843 5.237001 5.212247 37 H 9.101214 8.409805 9.218387 5.623251 6.806144 38 H 10.991044 9.131570 10.836199 6.999993 8.928290 39 H 9.423252 7.408974 9.460343 4.996426 8.072328 40 H 7.125164 6.520553 7.560785 2.753158 5.623837 41 H 3.366998 5.156401 4.121465 3.169305 4.522493 42 H 3.386794 7.800770 4.659658 6.930351 6.062805 43 H 2.135572 7.887666 3.963394 6.556612 4.571947 44 H 2.820927 5.160799 2.697744 3.633230 2.563467 45 H 4.113567 4.604313 3.797375 2.539291 3.069949 46 H 4.259130 7.388522 6.178327 2.649073 3.061378 47 H 4.433046 8.585719 6.758483 3.890604 2.512751 48 H 3.077187 7.833856 5.640286 3.743927 2.474053 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291716 4.957232 4.303256 0.000000 40 H 4.747339 4.297983 4.956502 2.472229 0.000000 41 H 8.219777 8.790833 10.066158 7.334438 5.456628 42 H 11.095023 12.212175 13.879304 11.572925 9.508757 43 H 9.718851 11.123529 13.085563 11.529988 9.239121 44 H 5.986375 7.000432 8.945704 8.242416 6.075856 45 H 4.835828 5.446889 7.241055 6.598839 4.560834 46 H 5.817023 6.899459 8.476105 6.381097 4.040954 47 H 5.393133 7.007493 8.908443 7.555947 5.157744 48 H 6.714358 8.125950 9.937004 8.086131 5.700467 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518630 0.000000 44 H 4.474766 5.983500 4.537921 0.000000 45 H 4.538612 7.176626 6.087114 1.772035 0.000000 46 H 3.518057 6.436419 6.083124 4.762114 4.410776 47 H 4.911960 6.909882 6.006496 4.907688 4.852663 48 H 3.563806 5.172645 4.574456 4.424434 4.755954 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729773 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 3126.4900714392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4476157772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000046 -0.000007 0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3652 1034. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2929 902. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000923 0.000002033 0.000001785 2 9 0.000000146 0.000001900 0.000001655 3 9 -0.000002285 -0.000000146 -0.000000243 4 8 -0.000001141 0.000000128 -0.000000932 5 7 0.000002132 -0.000001520 0.000000825 6 7 0.000001955 -0.000001831 0.000000391 7 7 0.000001551 -0.000000847 0.000000650 8 7 -0.000001094 0.000000507 -0.000000115 9 7 -0.000000127 -0.000003410 -0.000002285 10 6 0.000000540 -0.000001826 -0.000001633 11 6 0.000002439 0.000000170 -0.000001204 12 6 0.000001329 0.000000139 0.000000222 13 6 0.000000666 0.000001082 0.000000016 14 6 -0.000000685 0.000000927 -0.000000158 15 6 -0.000001431 0.000001494 0.000000359 16 6 0.000000271 0.000000195 0.000000610 17 6 -0.000000185 0.000001295 0.000001098 18 6 -0.000000243 0.000000808 -0.000000201 19 6 0.000000340 -0.000001990 -0.000000233 20 6 0.000000605 -0.000000687 -0.000000614 21 6 0.000000969 -0.000000906 -0.000000112 22 6 -0.000000067 -0.000000703 -0.000000970 23 6 -0.000000003 -0.000002393 -0.000002377 24 6 -0.000001220 -0.000001760 -0.000000865 25 6 -0.000001320 -0.000000078 -0.000000213 26 6 -0.000000800 0.000001642 0.000000372 27 6 -0.000001679 0.000000454 0.000000096 28 6 -0.000000209 -0.000000602 -0.000000554 29 6 -0.000000520 0.000000604 0.000000523 30 6 -0.000000748 0.000000930 0.000000958 31 6 0.000001437 0.000000254 0.000001470 32 1 0.000002008 -0.000002578 -0.000000972 33 1 0.000001526 0.000000000 0.000000144 34 1 0.000000102 -0.000000086 -0.000000423 35 1 0.000000011 0.000001971 0.000001025 36 1 0.000000250 0.000001304 0.000000956 37 1 0.000000965 0.000000001 0.000000255 38 1 0.000001081 -0.000001273 -0.000000550 39 1 -0.000001063 -0.000002231 -0.000001356 40 1 -0.000001149 -0.000001010 -0.000000959 41 1 -0.000000888 -0.000000613 -0.000000458 42 1 -0.000000779 0.000000879 0.000000173 43 1 -0.000000111 0.000002066 0.000001174 44 1 0.000001280 0.000001390 0.000000743 45 1 0.000001234 0.000000023 0.000000229 46 1 -0.000002015 0.000000926 -0.000000061 47 1 -0.000002122 0.000001813 0.000000862 48 1 -0.000001877 0.000001556 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002027 RMS 0.000000398 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 DE= 9.55D-12 DEPred=-1.95D-11 R=-4.91D-01 Trust test=-4.91D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00001 0.00177 0.00337 0.00390 0.00447 Eigenvalues --- 0.00731 0.00794 0.00956 0.01148 0.01471 Eigenvalues --- 0.01502 0.01561 0.01698 0.01814 0.01861 Eigenvalues --- 0.01888 0.01983 0.02052 0.02107 0.02142 Eigenvalues --- 0.02165 0.02202 0.02247 0.02293 0.02332 Eigenvalues --- 0.02343 0.02524 0.02550 0.02587 0.02677 Eigenvalues --- 0.03023 0.03392 0.03592 0.04060 0.04367 Eigenvalues --- 0.04797 0.04855 0.05049 0.05216 0.05381 Eigenvalues --- 0.05524 0.05699 0.05997 0.06191 0.07173 Eigenvalues --- 0.07765 0.07971 0.08198 0.08815 0.10867 Eigenvalues --- 0.11430 0.12294 0.12913 0.13461 0.13926 Eigenvalues --- 0.14486 0.14740 0.15066 0.15135 0.15325 Eigenvalues --- 0.15495 0.15723 0.15844 0.15889 0.16175 Eigenvalues --- 0.16464 0.17866 0.18264 0.18973 0.19237 Eigenvalues --- 0.19847 0.20243 0.20600 0.21154 0.21801 Eigenvalues --- 0.21903 0.22460 0.23064 0.23186 0.23371 Eigenvalues --- 0.24070 0.24771 0.25153 0.25948 0.26663 Eigenvalues --- 0.27564 0.27740 0.28285 0.29499 0.30065 Eigenvalues --- 0.30918 0.31774 0.32692 0.32856 0.33335 Eigenvalues --- 0.34018 0.34298 0.34464 0.34793 0.34962 Eigenvalues --- 0.35147 0.35227 0.35382 0.35491 0.35659 Eigenvalues --- 0.35792 0.35998 0.36164 0.36184 0.36624 Eigenvalues --- 0.36896 0.37338 0.38067 0.38701 0.39442 Eigenvalues --- 0.40835 0.41477 0.41738 0.42547 0.43270 Eigenvalues --- 0.43628 0.45244 0.46148 0.46498 0.47068 Eigenvalues --- 0.47644 0.48688 0.48885 0.49614 0.49841 Eigenvalues --- 0.50883 0.50971 0.51950 0.53251 0.58825 Eigenvalues --- 0.61265 0.63459 1.28683 Eigenvalue 1 is 1.05D-05 Eigenvector: D33 D36 D13 D30 D52 1 0.21985 0.21687 0.19884 0.19853 0.18958 A85 D35 D38 D32 D50 1 -0.18677 0.18113 0.17815 0.15981 0.15890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 225 224 223 222 221 RFO step: Lambda=-7.55820947D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09406 0.76275 0.14487 -0.00003 -0.00165 Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00001 1.86093 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 -0.00001 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86003 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91366 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-0.02230 D106 3.10855 0.00000 0.00001 0.00000 0.00001 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 -0.00001 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 -0.00001 -0.00001 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00873 0.00000 0.00000 0.00000 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.165808D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992881 7.927228 6.676610 2 9 0 -2.008231 10.811956 2.835784 3 9 0 2.410646 9.471204 -0.001264 4 8 0 1.072965 8.393585 4.469784 5 7 0 1.117567 11.168645 5.085052 6 7 0 2.150441 10.905427 5.917333 7 7 0 2.702111 12.547866 4.464194 8 7 0 -0.511191 7.358228 6.486004 9 7 0 3.789623 4.282771 11.979339 10 6 0 3.071525 11.757036 5.506406 11 6 0 1.466712 12.143128 4.227418 12 6 0 -0.104999 10.395912 5.144842 13 6 0 -0.064661 9.168951 4.192745 14 6 0 -1.365137 8.319001 4.371655 15 6 0 -1.373267 7.103725 3.433127 16 6 0 -1.499135 7.858969 5.799889 17 6 0 -2.209195 7.235592 8.040148 18 6 0 -0.890803 7.007282 7.765121 19 6 0 2.997910 4.745134 11.268975 20 6 0 0.109871 6.429489 8.681375 21 6 0 -0.108317 6.399041 10.064156 22 6 0 0.832874 5.844371 10.916440 23 6 0 2.017673 5.317011 10.389948 24 6 0 2.251546 5.349804 9.010913 25 6 0 1.300918 5.903300 8.167525 26 6 0 0.061699 9.652644 2.750727 27 6 0 1.187187 9.326283 1.996231 28 6 0 1.312091 9.800863 0.700741 29 6 0 0.351364 10.601337 0.105449 30 6 0 -0.777138 10.933121 0.846799 31 6 0 -0.900400 10.457871 2.141103 32 1 0 4.041861 11.814028 5.979025 33 1 0 0.798927 12.522160 3.467261 34 1 0 0.906307 7.948051 5.319923 35 1 0 -2.219957 8.956336 4.135339 36 1 0 -2.757679 7.021901 8.945361 37 1 0 -1.011567 6.826192 10.485617 38 1 0 0.658278 5.826255 11.985998 39 1 0 3.170428 4.941473 8.606023 40 1 0 1.475873 5.925071 7.098395 41 1 0 1.960858 8.706606 2.429087 42 1 0 0.483676 10.955183 -0.909699 43 1 0 -1.560765 11.556272 0.432858 44 1 0 -0.945935 11.045322 4.899802 45 1 0 -0.211084 10.061055 6.177038 46 1 0 -0.493695 6.482380 3.614204 47 1 0 -2.269529 6.501852 3.599617 48 1 0 -1.364724 7.426096 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903381 0.000000 3 F 8.727885 5.419680 0.000000 4 O 4.649588 4.244084 4.789669 0.000000 5 N 5.471346 3.867434 5.515793 2.842799 0.000000 6 N 5.991655 5.176797 6.095448 3.092847 1.352332 7 N 7.660158 5.277540 5.430573 4.462309 2.190547 8 N 2.553209 5.243422 7.422025 2.765259 4.374334 9 N 9.348976 12.643179 13.128452 8.981783 10.103778 10 C 7.267312 5.816298 5.999685 4.047423 2.083673 11 C 6.607596 3.972895 5.090377 3.777943 1.344268 12 C 4.096411 3.021115 5.802237 2.419218 1.447535 13 C 4.035583 2.884142 4.879367 1.404328 2.488504 14 C 2.848834 2.997882 5.891224 2.441215 3.846196 15 C 3.717727 3.809328 5.631873 2.953379 5.045462 16 C 1.733372 4.214882 7.179071 2.944603 4.279261 17 C 1.718069 6.317925 9.539665 4.986082 5.938757 18 C 2.539663 6.326338 8.791315 4.078905 5.341653 19 C 8.191771 11.531977 12.235150 7.952710 9.112524 20 C 3.986148 7.606794 9.483344 4.745811 6.033953 21 C 4.704416 8.679451 10.821093 6.055628 7.003099 22 C 6.078722 9.901808 11.612043 6.936534 7.901521 23 C 6.760751 10.171908 11.197724 6.738406 7.949448 24 C 6.292543 9.279710 9.911134 5.592450 7.110358 25 C 4.975522 7.966984 8.982792 4.463941 6.104025 26 C 5.264986 2.373995 3.622696 2.358611 2.976943 27 C 6.429329 3.622536 2.346879 2.646023 3.597216 28 C 7.599625 4.074955 1.344734 4.030298 4.596831 29 C 7.843150 3.614800 2.351431 4.943915 5.070045 30 C 6.923266 2.342292 3.608099 4.795638 4.648459 31 C 5.599416 1.354713 4.065252 3.684861 3.639262 32 H 8.067306 6.891134 6.626729 4.774053 3.125252 33 H 6.766914 3.347192 4.892508 4.257380 2.133256 34 H 4.128523 4.781991 5.735683 0.974172 3.236050 35 H 2.848603 2.275301 6.230494 3.357362 4.115256 36 H 2.454010 7.228632 10.618510 6.048647 6.864036 37 H 4.432427 8.683294 11.343822 6.556846 7.249566 38 H 6.777511 10.756110 12.651122 7.953403 8.739287 39 H 7.115037 9.725058 9.756081 5.781427 7.442389 40 H 4.914906 7.361419 7.990871 3.628428 5.628233 41 H 6.571789 4.511272 2.587185 2.247394 3.718458 42 H 8.877333 4.500973 2.596278 5.987310 6.031950 43 H 7.362429 2.555051 4.506449 5.765059 5.382066 44 H 4.131530 2.333046 6.145318 3.360444 2.075468 45 H 3.541354 3.867501 6.737418 2.709973 2.045605 46 H 4.208544 4.652418 5.517234 2.615175 5.169201 47 H 3.467394 4.385056 6.609647 3.938033 5.954653 48 H 4.613134 3.475239 4.914450 3.347504 5.237770 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471051 6.430036 0.000000 9 N 9.126577 11.223719 7.624445 0.000000 10 C 1.320036 1.359442 5.757168 9.913585 0.000000 11 C 2.203452 1.321396 5.648768 11.281552 2.088134 12 C 2.437899 3.601951 3.345330 9.962375 3.474721 13 C 3.300943 4.375589 2.955866 9.968014 4.273120 14 C 4.630119 5.868080 2.474425 10.036910 5.726404 15 C 5.748107 6.878261 3.182453 10.375498 6.760767 16 C 4.755429 6.435861 1.302893 8.885143 6.014316 17 C 6.081156 8.070231 2.305129 7.760296 7.399277 18 C 5.278164 7.382629 1.379640 6.862141 6.584983 19 C 8.204114 10.357372 6.482196 1.159830 9.076310 20 C 5.642506 7.870124 2.463317 5.387535 6.872742 21 C 6.527300 8.778732 3.726328 4.831197 7.719624 22 C 7.234732 9.490119 4.871041 3.508662 8.321036 23 C 7.159071 9.373807 5.079616 2.595308 8.150675 24 C 6.359670 8.525711 4.247546 3.509387 7.348915 25 C 5.550345 7.734873 2.868461 4.832152 6.669545 26 C 3.994959 4.276687 4.420955 11.309298 4.591436 27 C 4.335504 4.331793 5.188043 11.483559 4.666971 28 C 5.397751 4.862279 6.539120 12.798214 5.478744 29 C 6.091563 5.321057 7.209247 13.882909 6.156724 30 C 5.855066 5.272392 6.682157 13.748305 6.099424 31 C 4.875228 4.768954 5.351396 12.526734 5.365565 32 H 2.099245 2.151316 6.390733 9.632612 1.080819 33 H 3.231604 2.148638 6.123350 12.218317 3.147733 34 H 3.263562 5.011534 1.927937 8.129920 4.385351 35 H 5.106352 6.101965 3.316543 10.930947 6.141948 36 H 6.952723 8.968079 3.347873 7.718485 8.259995 37 H 6.892581 9.098708 4.065752 5.634858 8.110327 38 H 8.053151 10.292465 5.827910 3.491089 9.109503 39 H 6.621041 8.673597 4.887690 3.492356 7.487945 40 H 5.162742 7.232157 2.525349 5.645724 6.252388 41 H 4.127786 4.409807 4.938393 10.682790 4.473097 42 H 7.027727 6.028003 8.283977 14.885485 6.964649 43 H 6.654030 5.950382 7.440817 14.657820 6.873086 44 H 3.262282 3.969337 4.037289 10.875543 4.124862 45 H 2.521351 4.195803 2.736933 9.113777 3.755212 46 H 5.644395 6.908384 3.002441 9.651972 6.641778 47 H 6.655780 7.875213 3.486597 10.576265 7.731731 48 H 6.075151 6.861185 4.184991 11.331904 6.939179 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345450 1.553560 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838832 3.921348 2.560201 1.535513 0.000000 16 C 5.442695 2.967960 2.521245 1.506465 2.487529 17 C 7.220326 4.774732 4.810344 3.917148 4.684102 18 C 6.667093 4.355016 4.256429 3.668952 4.359845 19 C 10.327556 8.891813 8.889462 8.909642 9.277428 20 C 7.370510 5.318435 5.261455 4.931490 5.495308 21 C 8.339231 6.338347 6.492132 6.137623 6.787284 22 C 9.209729 7.409958 7.554236 7.334116 7.902722 23 C 9.212828 7.603427 7.588074 7.528293 7.942807 24 C 8.345480 6.779602 6.570041 6.589327 6.879477 25 C 7.381557 5.594353 5.322420 5.229922 5.568376 26 C 3.218258 2.512373 1.526218 2.538084 3.003629 27 C 3.604295 3.567576 2.533092 3.629271 3.682439 28 C 4.236456 4.702367 3.806423 4.779024 4.685257 29 C 4.540016 5.064183 4.350954 5.133804 5.126508 30 C 4.234095 4.383325 3.849062 4.427638 4.659264 31 C 3.577153 3.107885 2.563008 3.125077 3.625358 32 H 3.131745 4.461318 5.201033 6.635847 7.615259 33 H 1.080481 2.855221 3.537813 4.813277 5.837725 34 H 4.371074 2.654320 1.924554 2.489232 3.077231 35 H 4.873976 2.750368 2.166518 1.092135 2.154566 36 H 8.144411 5.732766 5.869371 4.953830 5.684014 37 H 8.577688 6.487576 6.781252 6.303492 7.067211 38 H 10.037531 8.262311 8.510643 8.263547 8.883171 39 H 8.598760 7.242866 6.914796 7.064625 7.216603 40 H 6.848856 5.128738 4.619395 4.608400 4.789678 41 H 3.909969 3.807472 2.725249 3.871181 3.833238 42 H 5.363538 6.108746 5.433805 6.185488 6.094432 43 H 4.889652 5.066407 4.698338 5.102187 5.372332 44 H 2.734620 1.090391 2.190283 2.808468 4.227285 45 H 3.309236 1.090326 2.180529 2.761520 4.198276 46 H 6.021901 4.220150 2.781446 2.169405 1.092019 47 H 6.795412 4.715572 3.510935 2.171636 1.092362 48 H 5.800449 4.242453 2.824758 2.173951 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226562 1.365988 0.000000 19 C 7.735004 6.613747 5.702315 0.000000 20 C 3.596565 2.537527 1.474691 4.227705 0.000000 21 C 4.716963 3.034817 2.503558 3.719629 1.400220 22 C 5.972937 4.411659 3.775478 2.453565 2.420870 23 C 6.316497 5.202780 4.266844 1.435478 2.792227 24 C 5.538429 4.939310 3.764782 2.453881 2.420968 25 C 4.155796 3.756610 2.486834 3.720232 1.399825 26 C 3.866634 6.243162 5.748856 10.259899 6.750084 27 C 4.882330 7.241225 6.555601 10.499973 7.364997 28 C 6.138017 8.535043 7.909633 11.835960 8.746543 29 C 6.585710 8.991338 8.551654 12.881135 9.539871 30 C 5.874078 8.213816 7.955395 12.695035 9.080202 31 C 4.527636 6.847975 6.598199 11.452084 7.747494 32 H 6.810082 8.017855 7.115203 8.890594 7.194199 33 H 5.698034 7.609724 7.193098 11.233183 8.048753 34 H 2.454477 4.196853 3.177050 7.072814 3.773553 35 H 2.120030 4.267155 4.329063 9.790257 5.699079 36 H 3.489787 1.079772 2.208711 6.611327 2.939980 37 H 4.822903 2.753586 2.729189 4.584796 2.161084 38 H 6.859615 5.077240 4.648686 2.675223 3.403700 39 H 6.179887 5.875674 4.633388 2.675748 3.403951 40 H 3.778460 4.022946 2.686421 4.593755 2.150866 41 H 4.904319 7.144034 6.284340 9.742297 6.906701 42 H 7.650924 10.059159 9.629518 13.899863 10.611802 43 H 6.517582 8.772662 8.654724 13.586558 9.854592 44 H 3.356938 5.096238 4.951652 9.788393 6.059780 45 H 2.578857 3.930251 3.508498 8.030223 4.423007 46 H 2.771844 4.806168 4.202776 8.590975 5.103265 47 H 2.697493 4.501148 4.416760 9.468422 5.611688 48 H 3.440339 5.716538 5.412660 10.250099 6.538720 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399660 0.000000 24 C 2.789117 2.426573 1.399110 0.000000 25 C 2.414314 2.789099 2.407620 1.386129 0.000000 26 C 8.006315 9.043037 8.998957 7.905680 6.703353 27 C 8.679775 9.582243 9.339082 8.133327 7.057947 28 C 10.062977 10.965582 10.699696 9.473830 8.422825 29 C 10.818801 11.821087 11.682106 10.511735 9.379247 30 C 10.293924 11.396718 11.420304 10.344037 9.121976 31 C 8.937352 10.064550 10.148252 9.122576 7.868143 32 H 7.952004 8.385253 8.109550 7.360961 6.873064 33 H 9.046254 10.004214 10.065937 9.180678 8.133498 34 H 5.092803 5.979286 5.819163 4.709985 3.527827 35 H 6.793354 8.061479 8.385841 7.534762 6.162477 36 H 2.942579 4.261901 5.272330 5.281338 4.281180 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408319 3.872939 39 H 3.873091 3.408432 2.156910 1.083981 2.147664 40 H 3.395592 3.872651 3.390811 2.142504 1.083569 41 H 8.240183 9.027729 8.652622 7.394122 6.420569 42 H 11.896822 12.887975 12.721012 11.531009 10.420432 43 H 11.021277 12.176240 12.283210 11.253310 9.998520 44 H 6.997148 8.149478 8.469841 7.717774 6.493593 45 H 5.341405 6.429013 6.724725 6.024224 4.851301 46 H 6.461992 7.449127 7.319546 6.159832 4.928356 47 H 6.817013 7.974527 8.117422 7.144890 5.828562 48 H 7.844307 8.946471 8.938422 7.825023 6.542911 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405804 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785981 2.380802 1.390395 0.000000 31 C 1.394872 2.378970 2.720555 2.394031 1.384297 32 H 5.561940 5.495515 6.274134 7.041965 7.094962 33 H 3.048122 3.539534 3.914387 3.897647 3.446135 34 H 3.196837 3.609065 4.993437 5.876957 5.635022 35 H 2.758251 4.039959 4.998504 5.055465 4.099256 36 H 7.296793 8.316402 9.605176 10.031079 9.209065 37 H 8.304772 9.118917 10.487700 11.129114 10.479915 38 H 10.014359 10.598367 11.982571 12.807929 12.337838 39 H 8.132885 8.176134 9.463645 10.594383 10.568287 40 H 5.898890 6.138702 7.481883 8.487242 8.321002 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868879 3.377355 2.162253 1.083392 44 H 2.751982 3.991996 4.927421 4.986575 4.058068 45 H 3.461331 4.469250 5.690131 6.121474 5.430687 46 H 3.332361 3.678449 4.770897 5.476431 5.248616 47 H 4.010328 4.743115 5.667006 5.990331 5.425992 48 H 2.668830 3.205877 3.956879 4.271320 3.876148 31 32 33 34 35 31 C 0.000000 32 H 6.402714 0.000000 33 H 2.984577 4.162575 0.000000 34 H 4.434894 5.021143 4.936229 0.000000 35 H 2.823617 7.125724 4.719649 3.491906 0.000000 36 H 7.845591 8.831611 8.538845 5.237017 5.212245 37 H 9.101228 8.409816 9.218419 5.623273 6.806155 38 H 10.991056 9.131581 10.836227 7.000007 8.928298 39 H 9.423242 7.408949 9.460323 4.996420 8.072323 40 H 7.125145 6.520514 7.560752 2.753147 5.623828 41 H 3.366996 5.156423 4.121449 3.169292 4.522485 42 H 3.386795 7.800821 4.659676 6.930343 6.062790 43 H 2.135572 7.887701 3.963419 6.556609 4.571932 44 H 2.820921 5.160788 2.697734 3.633234 2.563473 45 H 4.113561 4.604309 3.797374 2.539290 3.069936 46 H 4.259103 7.388512 6.178301 2.649090 3.061376 47 H 4.433042 8.585711 6.758480 3.890615 2.512758 48 H 3.077170 7.833869 5.640278 3.743952 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726924 2.457520 0.000000 39 H 6.291724 4.957230 4.303251 0.000000 40 H 4.747345 4.297982 4.956500 2.472231 0.000000 41 H 8.219771 8.790844 10.066165 7.334427 5.456609 42 H 11.095012 12.212188 13.879315 11.572913 9.508736 43 H 9.718839 11.123544 13.085576 11.529978 9.239101 44 H 5.986390 7.000477 8.945744 8.242420 6.075849 45 H 4.835826 5.446923 7.241087 6.598842 4.560822 46 H 5.817038 6.899471 8.476112 6.381101 4.040962 47 H 5.393118 7.007471 8.908416 7.555926 5.157728 48 H 6.714350 8.125951 9.937005 8.086139 5.700473 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474759 5.983495 4.537916 0.000000 45 H 4.538612 7.176628 6.087111 1.772037 0.000000 46 H 3.518027 6.436375 6.083090 4.762113 4.410771 47 H 4.911950 6.909864 6.006486 4.907698 4.852651 48 H 3.563813 5.172621 4.574428 4.424432 4.755948 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729772 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 3126.4907603322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4483046694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000032 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3662 3474. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000308 0.000002369 0.000000995 2 9 0.000000610 0.000001676 0.000001317 3 9 -0.000001562 -0.000000685 -0.000000668 4 8 -0.000000029 -0.000001025 -0.000000804 5 7 0.000001778 0.000000185 0.000000330 6 7 0.000001098 -0.000001168 -0.000000667 7 7 0.000002890 -0.000000816 -0.000001135 8 7 -0.000000547 0.000000135 0.000000612 9 7 0.000000007 -0.000002730 -0.000001784 10 6 0.000001735 -0.000001694 -0.000000238 11 6 0.000001134 -0.000001479 0.000000774 12 6 0.000000480 0.000000816 0.000000772 13 6 -0.000000784 0.000000482 0.000000435 14 6 0.000000291 0.000001338 0.000000603 15 6 -0.000002092 0.000001382 -0.000000049 16 6 0.000000122 0.000000542 0.000001536 17 6 0.000000500 0.000000787 0.000000984 18 6 0.000000152 0.000000878 -0.000000046 19 6 0.000000014 -0.000003397 -0.000001350 20 6 -0.000000123 -0.000000239 -0.000000306 21 6 0.000000245 0.000000172 -0.000000149 22 6 0.000000044 -0.000000974 -0.000000547 23 6 -0.000000110 -0.000001474 -0.000000829 24 6 -0.000000628 -0.000001520 -0.000002084 25 6 -0.000000672 -0.000001299 -0.000001261 26 6 0.000000268 0.000000066 0.000000017 27 6 -0.000000477 -0.000000142 -0.000000569 28 6 -0.000001439 0.000000530 0.000000400 29 6 -0.000000337 0.000000545 -0.000000023 30 6 -0.000000272 0.000001405 0.000001006 31 6 -0.000000826 0.000002206 0.000000288 32 1 0.000002611 -0.000002287 -0.000000813 33 1 0.000001794 0.000000296 0.000000615 34 1 -0.000000876 -0.000000278 -0.000000064 35 1 -0.000000367 0.000001935 0.000001109 36 1 0.000000416 0.000001265 0.000001103 37 1 0.000001080 -0.000000298 0.000000104 38 1 0.000000820 -0.000001187 -0.000000386 39 1 -0.000000918 -0.000002227 -0.000001684 40 1 -0.000000974 -0.000001000 -0.000000543 41 1 -0.000001168 -0.000000333 -0.000000643 42 1 -0.000001036 0.000000886 0.000000400 43 1 -0.000000082 0.000001853 0.000001159 44 1 0.000001669 0.000000376 0.000001080 45 1 0.000001301 0.000000465 -0.000000018 46 1 -0.000001680 0.000000624 0.000000043 47 1 -0.000001918 0.000001863 0.000000586 48 1 -0.000001836 0.000001175 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000932 RMS 0.000000241 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 DE= -1.61D-10 DEPred=-1.17D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00014 0.00199 0.00369 0.00417 0.00534 Eigenvalues --- 0.00814 0.00952 0.01014 0.01254 0.01508 Eigenvalues --- 0.01546 0.01644 0.01689 0.01816 0.01900 Eigenvalues --- 0.01916 0.01950 0.02043 0.02142 0.02166 Eigenvalues --- 0.02173 0.02236 0.02257 0.02332 0.02348 Eigenvalues --- 0.02409 0.02553 0.02601 0.02657 0.02775 Eigenvalues --- 0.02974 0.03359 0.03791 0.03994 0.04682 Eigenvalues --- 0.04791 0.04891 0.05071 0.05357 0.05447 Eigenvalues --- 0.05508 0.05763 0.05872 0.06403 0.07360 Eigenvalues --- 0.07917 0.07951 0.08482 0.08794 0.10672 Eigenvalues --- 0.11642 0.12244 0.12567 0.13529 0.13915 Eigenvalues --- 0.14392 0.14704 0.15045 0.15142 0.15396 Eigenvalues --- 0.15608 0.15772 0.15861 0.16120 0.16202 Eigenvalues --- 0.16928 0.17648 0.18618 0.19001 0.19706 Eigenvalues --- 0.20286 0.20423 0.21508 0.21851 0.21972 Eigenvalues --- 0.22382 0.22659 0.23156 0.23391 0.23801 Eigenvalues --- 0.24393 0.24807 0.25707 0.26411 0.27064 Eigenvalues --- 0.27422 0.27872 0.28572 0.29559 0.30397 Eigenvalues --- 0.30952 0.32088 0.32551 0.32868 0.33394 Eigenvalues --- 0.34032 0.34225 0.34436 0.34936 0.35083 Eigenvalues --- 0.35195 0.35224 0.35477 0.35547 0.35639 Eigenvalues --- 0.35760 0.35906 0.36081 0.36190 0.36715 Eigenvalues --- 0.37557 0.37744 0.38213 0.39043 0.39782 Eigenvalues --- 0.40893 0.41649 0.42500 0.42907 0.43769 Eigenvalues --- 0.44117 0.44870 0.45885 0.46773 0.46923 Eigenvalues --- 0.48416 0.48772 0.49157 0.49784 0.50359 Eigenvalues --- 0.50815 0.51251 0.52374 0.53635 0.58996 Eigenvalues --- 0.62063 0.64381 1.28590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 226 225 224 223 222 RFO step: Lambda=-3.55486616D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03506 -0.01191 0.47375 0.49490 0.00819 Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 -0.00001 -0.00001 2.95526 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00000 0.00000 0.00000 1.91366 A22 1.92944 0.00000 0.00000 0.00000 -0.00001 1.92943 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92873 0.00000 0.00000 0.00000 0.00001 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98475 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08174 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 -0.00001 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00001 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10239 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11870 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00001 0.00000 3.14141 A85 3.14201 0.00000 -0.00001 -0.00001 -0.00002 3.14199 D1 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D2 3.12768 0.00000 0.00000 0.00000 0.00000 3.12768 D3 0.00808 0.00000 0.00000 0.00000 0.00001 0.00809 D4 -3.11299 0.00000 0.00000 0.00000 0.00001 -3.11298 D5 1.26202 0.00000 0.00000 -0.00001 -0.00001 1.26201 D6 -0.85160 0.00000 0.00000 -0.00001 -0.00001 -0.85161 D7 -2.95251 0.00000 0.00000 -0.00001 -0.00001 -2.95251 D8 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D9 3.08653 0.00000 0.00000 0.00000 -0.00001 3.08652 D10 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D11 -3.14045 0.00000 0.00001 0.00000 0.00001 -3.14044 D12 -3.08117 0.00000 0.00000 0.00001 0.00001 -3.08116 D13 0.06777 0.00000 0.00001 0.00001 0.00002 0.06779 D14 -1.58407 0.00000 0.00000 0.00000 0.00000 -1.58407 D15 2.55744 0.00000 0.00000 -0.00001 0.00000 2.55744 D16 0.51363 0.00000 0.00000 -0.00001 0.00000 0.51363 D17 1.48425 0.00000 0.00000 -0.00001 -0.00001 1.48424 D18 -0.65742 0.00000 0.00000 -0.00001 -0.00001 -0.65744 D19 -2.70124 0.00000 0.00000 -0.00001 -0.00001 -2.70125 D20 -0.00263 0.00000 0.00000 0.00000 -0.00001 -0.00263 D21 3.13200 0.00000 0.00000 0.00001 0.00001 3.13201 D22 -0.00092 0.00000 0.00000 0.00000 0.00001 -0.00091 D23 -3.13542 0.00000 0.00000 -0.00001 -0.00001 -3.13542 D24 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D25 3.13813 0.00000 -0.00001 -0.00001 -0.00001 3.13811 D26 -0.00848 0.00000 0.00000 0.00001 0.00001 -0.00848 D27 -3.13589 0.00000 -0.00001 0.00001 0.00000 -3.13589 D28 0.01512 0.00000 0.00000 0.00000 0.00000 0.01512 D29 -3.13637 0.00000 0.00000 -0.00001 0.00000 -3.13637 D30 0.95118 0.00000 0.00001 0.00000 0.00001 0.95119 D31 3.07344 0.00000 0.00001 0.00000 0.00000 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0.00001 2.04324 D51 -1.06632 0.00000 0.00000 0.00000 0.00001 -1.06631 D52 -2.13122 0.00000 0.00000 0.00002 0.00002 -2.13120 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00677 0.00000 0.00001 0.00000 0.00001 1.00678 D55 3.10332 0.00000 0.00001 0.00000 0.00000 3.10333 D56 -1.08922 0.00000 0.00001 0.00000 0.00000 -1.08921 D57 -1.13181 0.00000 0.00000 0.00000 0.00000 -1.13180 D58 0.96474 0.00000 0.00000 0.00000 0.00000 0.96475 D59 3.05539 0.00000 0.00000 0.00000 0.00000 3.05539 D60 3.08473 0.00000 0.00001 0.00000 0.00001 3.08473 D61 -1.10191 0.00000 0.00001 0.00000 0.00000 -1.10190 D62 0.98874 0.00000 0.00001 0.00000 0.00000 0.98874 D63 2.36962 0.00000 -0.00002 0.00001 -0.00002 2.36960 D64 -0.78746 0.00000 -0.00002 0.00001 -0.00001 -0.78747 D65 -1.76471 0.00000 -0.00002 0.00001 -0.00001 -1.76473 D66 1.36140 0.00000 -0.00001 0.00001 -0.00001 1.36139 D67 0.30959 0.00000 -0.00002 0.00001 -0.00001 0.30958 D68 -2.84748 0.00000 -0.00002 0.00001 -0.00001 -2.84749 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10435 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83205 0.00000 0.00000 0.00000 -0.00001 2.83205 D74 -0.30738 0.00000 0.00000 0.00000 -0.00001 -0.30738 D75 -0.32078 0.00000 0.00000 0.00000 -0.00001 -0.32078 D76 2.82298 0.00000 0.00000 -0.00001 -0.00001 2.82297 D77 3.13245 0.00000 0.00000 0.00000 0.00000 3.13246 D78 -0.02777 0.00000 0.00001 0.00000 0.00001 -0.02776 D79 -0.01129 0.00000 0.00000 0.00000 0.00001 -0.01128 D80 3.11167 0.00000 0.00001 0.00001 0.00001 3.11168 D81 -3.13609 0.00000 -0.00001 0.00000 0.00000 -3.13609 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11593 0.00000 0.00000 -0.00001 -0.00002 -3.11595 D88 0.01597 0.00000 0.00000 0.00000 -0.00001 0.01597 D89 3.13809 0.00000 0.00000 0.00001 0.00000 3.13809 D90 0.00049 0.00000 0.00000 0.00001 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00000 -0.00001 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 -0.00001 -0.00001 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 -0.00001 -0.00001 3.14060 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00001 0.00001 3.13846 D100 0.00331 0.00000 0.00000 0.00001 0.00001 0.00332 D101 -3.10955 0.00000 0.00000 -0.00001 -0.00001 -3.10956 D102 0.02705 0.00000 0.00000 -0.00001 -0.00001 0.02704 D103 0.00171 0.00000 0.00000 0.00000 -0.00001 0.00170 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00001 0.00001 -0.02230 D106 3.10856 0.00000 0.00000 0.00001 0.00001 3.10858 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13924 0.00000 0.00001 0.00000 0.00001 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00001 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 -0.00001 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.246153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992872 7.927243 6.676607 2 9 0 -2.008213 10.811985 2.835802 3 9 0 2.410624 9.471185 -0.001286 4 8 0 1.072970 8.393581 4.469772 5 7 0 1.117563 11.168649 5.085058 6 7 0 2.150445 10.905431 5.917328 7 7 0 2.702096 12.547878 4.464189 8 7 0 -0.511185 7.358224 6.486003 9 7 0 3.789610 4.282782 11.979363 10 6 0 3.071520 11.757048 5.506397 11 6 0 1.466694 12.143136 4.227424 12 6 0 -0.104995 10.395904 5.144850 13 6 0 -0.064658 9.168952 4.192742 14 6 0 -1.365126 8.318996 4.371650 15 6 0 -1.373250 7.103715 3.433125 16 6 0 -1.499127 7.858966 5.799886 17 6 0 -2.209192 7.235600 8.040146 18 6 0 -0.890801 7.007283 7.765120 19 6 0 2.997895 4.745129 11.268991 20 6 0 0.109871 6.429485 8.681375 21 6 0 -0.108316 6.399048 10.064156 22 6 0 0.832874 5.844380 10.916443 23 6 0 2.017666 5.317005 10.389953 24 6 0 2.251537 5.349785 9.010916 25 6 0 1.300912 5.903281 8.167525 26 6 0 0.061704 9.652654 2.750726 27 6 0 1.187184 9.326285 1.996223 28 6 0 1.312079 9.800861 0.700730 29 6 0 0.351355 10.601339 0.105444 30 6 0 -0.777137 10.933137 0.846805 31 6 0 -0.900393 10.457892 2.141110 32 1 0 4.041864 11.814036 5.979004 33 1 0 0.798898 12.522175 3.467282 34 1 0 0.906316 7.948048 5.319911 35 1 0 -2.219948 8.956327 4.135331 36 1 0 -2.757680 7.021911 8.945357 37 1 0 -1.011567 6.826198 10.485612 38 1 0 0.658278 5.826271 11.986002 39 1 0 3.170418 4.941448 8.606027 40 1 0 1.475866 5.925044 7.098395 41 1 0 1.960854 8.706602 2.429072 42 1 0 0.483658 10.955181 -0.909706 43 1 0 -1.560762 11.556294 0.432866 44 1 0 -0.945938 11.045309 4.899827 45 1 0 -0.211066 10.061034 6.177042 46 1 0 -0.493677 6.482372 3.614212 47 1 0 -2.269511 6.501842 3.599616 48 1 0 -1.364702 7.426077 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903374 0.000000 3 F 8.727873 5.419680 0.000000 4 O 4.649587 4.244081 4.789666 0.000000 5 N 5.471327 3.867407 5.515822 2.842809 0.000000 6 N 5.991646 5.176772 6.095469 3.092856 1.352332 7 N 7.660139 5.277497 5.430604 4.462316 2.190547 8 N 2.553211 5.243427 7.422027 2.765266 4.374335 9 N 9.348978 12.643178 13.128483 8.981802 10.103783 10 C 7.267300 5.816262 5.999710 4.047432 2.083672 11 C 6.607570 3.972852 5.090414 3.777950 1.344267 12 C 4.096389 3.021104 5.802255 2.419220 1.447535 13 C 4.035575 2.884138 4.879367 1.404330 2.488506 14 C 2.848834 2.997897 5.891213 2.441209 3.846196 15 C 3.717734 3.809363 5.631855 2.953368 5.045465 16 C 1.733372 4.214889 7.179066 2.944605 4.279258 17 C 1.718070 6.317921 9.539663 4.986088 5.938747 18 C 2.539664 6.326338 8.791318 4.078914 5.341650 19 C 8.191772 11.531979 12.235180 7.952730 9.112534 20 C 3.986149 7.606793 9.483353 4.745822 6.033954 21 C 4.704416 8.679443 10.821100 6.055636 7.003091 22 C 6.078722 9.901800 11.612054 6.936544 7.901515 23 C 6.760752 10.171908 11.197743 6.738420 7.949454 24 C 6.292544 9.279716 9.911156 5.592469 7.110375 25 C 4.975524 7.966992 8.982809 4.463959 6.104041 26 C 5.264980 2.373993 3.622696 2.358610 2.976942 27 C 6.429322 3.622535 2.346879 2.646021 3.597229 28 C 7.599616 4.074953 1.344735 4.030296 4.596849 29 C 7.843139 3.614801 2.351431 4.943914 5.070057 30 C 6.923256 2.342292 3.608099 4.795636 4.648456 31 C 5.599410 1.354712 4.065253 3.684862 3.639252 32 H 8.067300 6.891099 6.626746 4.774057 3.125252 33 H 6.766882 3.347146 4.892562 4.257392 2.133256 34 H 4.128526 4.781988 5.735680 0.974171 3.236055 35 H 2.848598 2.275318 6.230479 3.357357 4.115256 36 H 2.454011 7.228626 10.618509 6.048654 6.864026 37 H 4.432425 8.683283 11.343825 6.556853 7.249555 38 H 6.777511 10.756100 12.651133 7.953412 8.739277 39 H 7.115039 9.725067 9.756108 5.781446 7.442410 40 H 4.914908 7.361434 7.990892 3.628452 5.628259 41 H 6.571785 4.511271 2.587183 2.247393 3.718478 42 H 8.877321 4.500973 2.596280 5.987309 6.031966 43 H 7.362421 2.555055 4.506448 5.765058 5.382061 44 H 4.131492 2.333039 6.145346 3.360446 2.075466 45 H 3.541338 3.867499 6.737426 2.709966 2.045603 46 H 4.208549 4.652450 5.517227 2.615165 5.169204 47 H 3.467404 4.385091 6.609626 3.938023 5.954653 48 H 4.613143 3.475289 4.914425 3.347491 5.237779 6 7 8 9 10 6 N 0.000000 7 N 2.261320 0.000000 8 N 4.471056 6.430040 0.000000 9 N 9.126588 11.223740 7.624447 0.000000 10 C 1.320037 1.359442 5.757175 9.913607 0.000000 11 C 2.203453 1.321398 5.648767 11.281563 2.088134 12 C 2.437898 3.601951 3.345323 9.962368 3.474720 13 C 3.300945 4.375586 2.955870 9.968024 4.273119 14 C 4.630119 5.868075 2.474427 10.036913 5.726402 15 C 5.748107 6.878259 3.182450 10.375498 6.760765 16 C 4.755430 6.435857 1.302892 8.885143 6.014316 17 C 6.081155 8.070224 2.305131 7.760296 7.399277 18 C 5.278169 7.382632 1.379641 6.862142 6.584990 19 C 8.204132 10.357399 6.482197 1.159830 9.076339 20 C 5.642516 7.870134 2.463315 5.387536 6.872756 21 C 6.527302 8.778734 3.726326 4.831193 7.719631 22 C 7.234734 9.490125 4.871039 3.508657 8.321045 23 C 7.159085 9.373828 5.079615 2.595309 8.150698 24 C 6.359694 8.525742 4.247546 3.509394 7.348949 25 C 5.550369 7.734900 2.868461 4.832157 6.669576 26 C 3.994954 4.276674 4.420962 11.309312 4.591426 27 C 4.335509 4.331798 5.188048 11.483581 4.666975 28 C 5.397761 4.862291 6.539124 12.798239 5.478753 29 C 6.091567 5.321057 7.209251 13.882929 6.156724 30 C 5.855058 5.272373 6.682162 13.748318 6.099409 31 C 4.875215 4.768927 5.351404 12.526745 5.365543 32 H 2.099246 2.151317 6.390741 9.632639 1.080820 33 H 3.231605 2.148638 6.123348 12.218326 3.147733 34 H 3.263568 5.011539 1.927945 8.129936 4.385358 35 H 5.106354 6.101959 3.316544 10.930950 6.141946 36 H 6.952724 8.968073 3.347876 7.718486 8.259997 37 H 6.892581 9.098706 4.065749 5.634852 8.110331 38 H 8.053150 10.292467 5.827908 3.491080 9.109508 39 H 6.621068 8.673634 4.887689 3.492368 7.487984 40 H 5.162774 7.232193 2.525351 5.645732 6.252428 41 H 4.127799 4.409824 4.938399 10.682817 4.473112 42 H 7.027734 6.028009 8.283980 14.885508 6.964654 43 H 6.654021 5.950357 7.440824 14.657832 6.873067 44 H 3.262278 3.969338 4.037272 10.875523 4.124859 45 H 2.521347 4.195804 2.736916 9.113755 3.755210 46 H 5.644393 6.908385 3.002433 9.651969 6.641777 47 H 6.655779 7.875209 3.486592 10.576263 7.731728 48 H 6.075153 6.861187 4.184990 11.331904 6.939179 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345446 1.553560 0.000000 14 C 4.760678 2.549376 1.563858 0.000000 15 C 5.838832 3.921350 2.560202 1.535513 0.000000 16 C 5.442687 2.967951 2.521245 1.506467 2.487530 17 C 7.220311 4.774716 4.810343 3.917150 4.684104 18 C 6.667088 4.355004 4.256432 3.668953 4.359844 19 C 10.327572 8.891810 8.889474 8.909646 9.277425 20 C 7.370512 5.318426 5.261460 4.931490 5.495303 21 C 8.339223 6.338331 6.492132 6.137622 6.787281 22 C 9.209725 7.409943 7.554238 7.334115 7.902718 23 C 9.212838 7.603421 7.588082 7.528293 7.942801 24 C 8.345501 6.779604 6.570053 6.589329 6.879469 25 C 7.381576 5.594354 5.322433 5.229924 5.568368 26 C 3.218250 2.512377 1.526218 2.538086 3.003640 27 C 3.604308 3.567585 2.533092 3.629266 3.682435 28 C 4.236476 4.702380 3.806423 4.779017 4.685251 29 C 4.540026 5.064195 4.350954 5.133801 5.126510 30 C 4.234083 4.383330 3.849060 4.427640 4.659279 31 C 3.577129 3.107886 2.563008 3.125086 3.625383 32 H 3.131747 4.461317 5.201031 6.635845 7.615253 33 H 1.080481 2.855221 3.537814 4.813273 5.837731 34 H 4.371077 2.654316 1.924554 2.489227 3.077219 35 H 4.873967 2.750371 2.166514 1.092135 2.154568 36 H 8.144395 5.732750 5.869370 4.953831 5.684016 37 H 8.577675 6.487558 6.781250 6.303490 7.067206 38 H 10.037522 8.262293 8.510644 8.263546 8.883167 39 H 8.598788 7.242870 6.914810 7.064626 7.216594 40 H 6.848885 5.128748 4.619413 4.608403 4.789669 41 H 3.909992 3.807483 2.725252 3.871174 3.833225 42 H 5.363554 6.108761 5.433805 6.185483 6.094431 43 H 4.889636 5.066414 4.698339 5.102194 5.372353 44 H 2.734618 1.090389 2.190283 2.808465 4.227290 45 H 3.309235 1.090325 2.180526 2.761520 4.198272 46 H 6.021904 4.220149 2.781450 2.169405 1.092019 47 H 6.795408 4.715570 3.510933 2.171634 1.092362 48 H 5.800456 4.242464 2.824762 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735005 6.613746 5.702316 0.000000 20 C 3.596563 2.537528 1.474692 4.227706 0.000000 21 C 4.716960 3.034817 2.503557 3.719627 1.400220 22 C 5.972934 4.411660 3.775478 2.453560 2.420870 23 C 6.316495 5.202781 4.266845 1.435479 2.792227 24 C 5.538428 4.939311 3.764783 2.453887 2.420968 25 C 4.155795 3.756611 2.486836 3.720236 1.399825 26 C 3.866637 6.243163 5.748861 10.259915 6.750091 27 C 4.882330 7.241225 6.555606 10.499995 7.365006 28 C 6.138015 8.535042 7.909638 11.835985 8.746552 29 C 6.585709 8.991335 8.551657 12.881155 9.539878 30 C 5.874079 8.213813 7.955397 12.695049 9.080206 31 C 4.527642 6.847974 6.598204 11.452097 7.747500 32 H 6.810084 8.017861 7.115214 8.890629 7.194218 33 H 5.698024 7.609703 7.193090 11.233196 8.048751 34 H 2.454479 4.196862 3.177061 7.072831 3.773565 35 H 2.120031 4.267154 4.329062 9.790260 5.699079 36 H 3.489786 1.079773 2.208712 6.611328 2.939983 37 H 4.822899 2.753583 2.729185 4.584792 2.161083 38 H 6.859612 5.077241 4.648685 2.675216 3.403701 39 H 6.179886 5.875675 4.633389 2.675758 3.403951 40 H 3.778460 4.022947 2.686424 4.593761 2.150866 41 H 4.904319 7.144038 6.284348 9.742324 6.906713 42 H 7.650922 10.059154 9.629520 13.899885 10.611808 43 H 6.517586 8.772660 8.654727 13.586571 9.854596 44 H 3.356919 5.096205 4.951626 9.788377 6.059757 45 H 2.578847 3.930235 3.508480 8.030207 4.422988 46 H 2.771842 4.806166 4.202770 8.590968 5.103254 47 H 2.697492 4.501149 4.416756 9.468417 5.611681 48 H 3.440342 5.716542 5.412660 10.250096 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789117 2.426574 1.399112 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006317 9.043041 8.998968 7.905696 6.703368 27 C 8.679780 9.582251 9.339097 8.133346 7.057964 28 C 10.062982 10.965590 10.699713 9.473851 8.422843 29 C 10.818803 11.821092 11.682119 10.511753 9.379262 30 C 10.293923 11.396719 11.420312 10.344051 9.121989 31 C 8.937352 10.064551 10.148261 9.122590 7.868157 32 H 7.952016 8.385268 8.109578 7.360999 6.873097 33 H 9.046241 10.004205 10.065945 9.180698 8.133515 34 H 5.092813 5.979296 5.819176 4.710001 3.527844 35 H 6.793353 8.061478 8.385842 7.534763 6.162478 36 H 2.942583 4.261905 5.272332 5.281341 4.281182 37 H 1.084410 2.133435 3.385715 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156912 1.083981 2.147664 40 H 3.395593 3.872652 3.390813 2.142504 1.083569 41 H 8.240193 9.027742 8.652642 7.394145 6.420590 42 H 11.896825 12.887981 12.721026 11.531028 10.420448 43 H 11.021276 12.176241 12.283218 11.253324 9.998533 44 H 6.997117 8.149448 8.469822 7.717765 6.493584 45 H 5.341381 6.428989 6.724706 6.024211 4.851289 46 H 6.461983 7.449117 7.319535 6.159819 4.928342 47 H 6.817008 7.974522 8.117413 7.144878 5.828549 48 H 7.844304 8.946467 8.938416 7.825015 6.542902 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405804 1.385324 0.000000 29 C 2.825141 2.428871 1.384963 0.000000 30 C 2.442991 2.785981 2.380801 1.390396 0.000000 31 C 1.394873 2.378971 2.720555 2.394031 1.384296 32 H 5.561926 5.495511 6.274135 7.041959 7.094943 33 H 3.048123 3.539561 3.914424 3.897673 3.446132 34 H 3.196836 3.609062 4.993435 5.876955 5.635020 35 H 2.758249 4.039950 4.998494 5.055457 4.099254 36 H 7.296793 8.316403 9.605175 10.031075 9.209060 37 H 8.304771 9.118919 10.487701 11.129112 10.479910 38 H 10.014361 10.598374 11.982578 12.807932 12.337836 39 H 8.132903 8.176156 9.463669 10.594404 10.568304 40 H 5.898912 6.138725 7.481905 8.487263 8.321022 41 H 2.145985 1.081634 2.146038 3.402905 3.867509 42 H 3.908119 3.404802 2.147613 1.083161 2.162273 43 H 3.410090 3.868879 3.377353 2.162252 1.083391 44 H 2.751993 3.992013 4.927445 4.986601 4.058086 45 H 3.461331 4.469251 5.690137 6.121482 5.430693 46 H 3.332378 3.678454 4.770902 5.476442 5.248638 47 H 4.010336 4.743110 5.666997 5.990330 5.426004 48 H 2.668846 3.205871 3.956870 4.271325 3.876173 31 32 33 34 35 31 C 0.000000 32 H 6.402691 0.000000 33 H 2.984558 4.162576 0.000000 34 H 4.434895 5.021148 4.936234 0.000000 35 H 2.823622 7.125722 4.719639 3.491903 0.000000 36 H 7.845589 8.831620 8.538821 5.237027 5.212243 37 H 9.101224 8.409828 9.218400 5.623281 6.806153 38 H 10.991054 9.131594 10.836212 7.000016 8.928297 39 H 9.423259 7.408991 9.460351 4.996435 8.072325 40 H 7.125166 6.520554 7.560781 2.753169 5.623831 41 H 3.366998 5.156430 4.121483 3.169291 4.522476 42 H 3.386794 7.800820 4.659707 6.930341 6.062780 43 H 2.135572 7.887679 3.963407 6.556608 4.571935 44 H 2.820932 5.160787 2.697734 3.633227 2.563475 45 H 4.113565 4.604307 3.797373 2.539276 3.069946 46 H 4.259132 7.388506 6.178313 2.649075 3.061377 47 H 4.433064 8.585706 6.758480 3.890605 2.512756 48 H 3.077207 7.833864 5.640294 3.743939 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726928 2.457520 0.000000 39 H 6.291726 4.957229 4.303253 0.000000 40 H 4.747346 4.297981 4.956501 2.472230 0.000000 41 H 8.219776 8.790850 10.066177 7.334453 5.456634 42 H 11.095006 12.212186 13.879319 11.572936 9.508757 43 H 9.718834 11.123539 13.085574 11.529996 9.239121 44 H 5.986356 7.000443 8.945711 8.242416 6.075850 45 H 4.835813 5.446902 7.241063 6.598830 4.560816 46 H 5.817037 6.899461 8.476104 6.381086 4.040946 47 H 5.393118 7.007465 8.908412 7.555912 5.157712 48 H 6.714353 8.125948 9.937002 8.086128 5.700464 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518629 0.000000 44 H 4.474776 5.983523 4.537935 0.000000 45 H 4.538612 7.176639 6.087120 1.772036 0.000000 46 H 3.518022 6.436384 6.083117 4.762115 4.410758 47 H 4.911937 6.909860 6.006506 4.907697 4.852645 48 H 3.563795 5.172621 4.574460 4.424452 4.755952 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319497 0.0729770 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 3126.4902984245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4478427749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000020 0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3666 3558. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3103 1625. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000062 0.000001338 0.000001217 2 9 -0.000000317 0.000001924 0.000001426 3 9 -0.000001680 -0.000000267 -0.000000394 4 8 -0.000000087 0.000000147 -0.000000757 5 7 0.000000278 -0.000001027 0.000000124 6 7 0.000001843 0.000000083 -0.000000960 7 7 0.000001130 -0.000001431 0.000000143 8 7 -0.000001404 -0.000000318 0.000001035 9 7 -0.000000453 -0.000003501 -0.000001883 10 6 0.000003435 -0.000002610 -0.000000701 11 6 0.000003496 -0.000000324 0.000000924 12 6 0.000001454 0.000000218 0.000000270 13 6 0.000001591 0.000000244 0.000000751 14 6 -0.000001079 0.000001487 0.000000553 15 6 -0.000001737 0.000001293 0.000000633 16 6 0.000000157 0.000001801 0.000000213 17 6 0.000000312 0.000001236 0.000000794 18 6 0.000000872 0.000000499 -0.000000547 19 6 0.000000727 -0.000001835 -0.000002504 20 6 -0.000000493 -0.000000467 0.000000247 21 6 0.000000827 -0.000000506 -0.000000635 22 6 -0.000000883 -0.000001591 -0.000000877 23 6 0.000000365 -0.000001904 -0.000000795 24 6 -0.000000517 -0.000001236 -0.000001034 25 6 -0.000000761 -0.000000909 -0.000000423 26 6 -0.000000020 0.000000009 -0.000000107 27 6 -0.000000957 -0.000000100 -0.000000885 28 6 -0.000000530 -0.000000481 0.000000597 29 6 -0.000001457 0.000001446 0.000000314 30 6 0.000000207 0.000001872 -0.000000772 31 6 -0.000000036 0.000000486 0.000001523 32 1 0.000001636 -0.000001963 -0.000001088 33 1 0.000001612 -0.000000030 0.000000139 34 1 -0.000000786 -0.000000550 0.000000318 35 1 -0.000000644 0.000001758 0.000000992 36 1 0.000000703 0.000001425 0.000001015 37 1 0.000000685 0.000000516 0.000000512 38 1 0.000000841 -0.000001107 -0.000000579 39 1 -0.000001040 -0.000002553 -0.000001552 40 1 -0.000000857 -0.000000909 -0.000000845 41 1 -0.000001269 -0.000000392 -0.000000543 42 1 -0.000000934 0.000000786 0.000000406 43 1 -0.000000247 0.000001910 0.000001345 44 1 0.000000689 0.000000937 0.000000750 45 1 0.000001060 0.000000432 0.000000819 46 1 -0.000001992 0.000000760 -0.000000066 47 1 -0.000002019 0.000001665 0.000000574 48 1 -0.000001782 0.000001741 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003501 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001148 RMS 0.000000320 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 DE= 2.36D-10 DEPred=-8.25D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00184 0.00359 0.00373 0.00459 0.00593 Eigenvalues --- 0.00872 0.00925 0.01160 0.01297 0.01531 Eigenvalues --- 0.01561 0.01679 0.01795 0.01874 0.01916 Eigenvalues --- 0.01980 0.02040 0.02095 0.02140 0.02161 Eigenvalues --- 0.02193 0.02240 0.02256 0.02286 0.02381 Eigenvalues --- 0.02462 0.02548 0.02604 0.02685 0.02750 Eigenvalues --- 0.03170 0.03477 0.03867 0.04063 0.04565 Eigenvalues --- 0.04821 0.04873 0.05076 0.05207 0.05513 Eigenvalues --- 0.05537 0.05888 0.06389 0.06899 0.07392 Eigenvalues --- 0.07891 0.07998 0.08234 0.08692 0.10593 Eigenvalues --- 0.11740 0.12567 0.13597 0.13786 0.14092 Eigenvalues --- 0.14516 0.14669 0.14977 0.15127 0.15419 Eigenvalues --- 0.15610 0.15827 0.15891 0.16247 0.16496 Eigenvalues --- 0.17081 0.18277 0.18457 0.19223 0.19978 Eigenvalues --- 0.20338 0.20588 0.21333 0.21670 0.22065 Eigenvalues --- 0.22196 0.22743 0.23246 0.23472 0.23696 Eigenvalues --- 0.24456 0.24890 0.25531 0.26599 0.27029 Eigenvalues --- 0.27340 0.28549 0.28833 0.29636 0.30585 Eigenvalues --- 0.31276 0.31592 0.32812 0.33245 0.33560 Eigenvalues --- 0.34005 0.34383 0.34502 0.34694 0.35046 Eigenvalues --- 0.35287 0.35328 0.35467 0.35543 0.35688 Eigenvalues --- 0.35832 0.36004 0.36143 0.36269 0.36831 Eigenvalues --- 0.37408 0.38008 0.38594 0.39370 0.39633 Eigenvalues --- 0.41195 0.41843 0.42316 0.43089 0.43906 Eigenvalues --- 0.44422 0.44895 0.45489 0.46629 0.46842 Eigenvalues --- 0.47693 0.48881 0.49711 0.49948 0.50536 Eigenvalues --- 0.50864 0.51314 0.52572 0.53431 0.59197 Eigenvalues --- 0.61934 0.64511 1.28711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 227 226 225 224 223 RFO step: Lambda=-6.47185254D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07991 0.17116 0.10735 0.40280 0.23879 Iteration 1 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92943 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98475 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.741505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992875 7.927240 6.676612 2 9 0 -2.008224 10.811962 2.835794 3 9 0 2.410640 9.471201 -0.001270 4 8 0 1.072967 8.393576 4.469780 5 7 0 1.117564 11.168649 5.085055 6 7 0 2.150447 10.905431 5.917323 7 7 0 2.702098 12.547878 4.464186 8 7 0 -0.511190 7.358218 6.486002 9 7 0 3.789617 4.282783 11.979355 10 6 0 3.071524 11.757045 5.506391 11 6 0 1.466697 12.143136 4.227421 12 6 0 -0.104995 10.395906 5.144847 13 6 0 -0.064657 9.168948 4.192745 14 6 0 -1.365131 8.318996 4.371652 15 6 0 -1.373260 7.103719 3.433122 16 6 0 -1.499131 7.858964 5.799887 17 6 0 -2.209191 7.235601 8.040150 18 6 0 -0.890801 7.007281 7.765121 19 6 0 2.997904 4.745134 11.268982 20 6 0 0.109870 6.429485 8.681375 21 6 0 -0.108317 6.399047 10.064155 22 6 0 0.832873 5.844377 10.916441 23 6 0 2.017669 5.317008 10.389950 24 6 0 2.251538 5.349789 9.010913 25 6 0 1.300911 5.903283 8.167524 26 6 0 0.061703 9.652646 2.750728 27 6 0 1.187188 9.326285 1.996229 28 6 0 1.312089 9.800867 0.700740 29 6 0 0.351363 10.601343 0.105451 30 6 0 -0.777136 10.933130 0.846805 31 6 0 -0.900396 10.457877 2.141108 32 1 0 4.041865 11.814039 5.979001 33 1 0 0.798903 12.522174 3.467276 34 1 0 0.906307 7.948043 5.319920 35 1 0 -2.219952 8.956330 4.135336 36 1 0 -2.757674 7.021915 8.945366 37 1 0 -1.011565 6.826201 10.485614 38 1 0 0.658278 5.826268 11.986000 39 1 0 3.170417 4.941449 8.606024 40 1 0 1.475863 5.925045 7.098394 41 1 0 1.960860 8.706606 2.429082 42 1 0 0.483672 10.955189 -0.909698 43 1 0 -1.560764 11.556282 0.432866 44 1 0 -0.945939 11.045308 4.899817 45 1 0 -0.211071 10.061044 6.177042 46 1 0 -0.493687 6.482374 3.614201 47 1 0 -2.269521 6.501845 3.599612 48 1 0 -1.364716 7.426087 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903371 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649586 4.244083 4.789670 0.000000 5 N 5.471334 3.867421 5.515802 2.842812 0.000000 6 N 5.991653 5.176785 6.095446 3.092856 1.352332 7 N 7.660147 5.277518 5.430579 4.462323 2.190548 8 N 2.553209 5.243422 7.422027 2.765262 4.374343 9 N 9.348975 12.643174 13.128466 8.981787 10.103781 10 C 7.267308 5.816280 5.999682 4.047434 2.083674 11 C 6.607579 3.972874 5.090393 3.777958 1.344267 12 C 4.096396 3.021111 5.802243 2.419222 1.447535 13 C 4.035579 2.884140 4.879366 1.404329 2.488507 14 C 2.848836 2.997884 5.891219 2.441211 3.846198 15 C 3.717737 3.809337 5.631867 2.953374 5.045468 16 C 1.733372 4.214881 7.179070 2.944603 4.279263 17 C 1.718069 6.317917 9.539664 4.986082 5.938751 18 C 2.539663 6.326333 8.791316 4.078905 5.341654 19 C 8.191770 11.531972 12.235162 7.952714 9.112529 20 C 3.986147 7.606789 9.483349 4.745812 6.033957 21 C 4.704413 8.679440 10.821093 6.055626 7.003094 22 C 6.078719 9.901798 11.612046 6.936534 7.901518 23 C 6.760750 10.171903 11.197732 6.738408 7.949453 24 C 6.292542 9.279709 9.911145 5.592455 7.110372 25 C 4.975522 7.966985 8.982802 4.463947 6.104041 26 C 5.264982 2.373994 3.622695 2.358613 2.976943 27 C 6.429327 3.622536 2.346878 2.646025 3.597221 28 C 7.599621 4.074954 1.344734 4.030299 4.596834 29 C 7.843145 3.614801 2.351431 4.943918 5.070045 30 C 6.923260 2.342293 3.608099 4.795640 4.648453 31 C 5.599410 1.354713 4.065252 3.684863 3.639256 32 H 8.067307 6.891117 6.626721 4.774062 3.125253 33 H 6.766893 3.347171 4.892540 4.257400 2.133256 34 H 4.128519 4.781987 5.735685 0.974172 3.236062 35 H 2.848600 2.275304 6.230488 3.357360 4.115256 36 H 2.454012 7.228624 10.618510 6.048647 6.864027 37 H 4.432423 8.683281 11.343820 6.556844 7.249558 38 H 6.777508 10.756099 12.651125 7.953401 8.739281 39 H 7.115037 9.725060 9.756097 5.781434 7.442409 40 H 4.914907 7.361425 7.990886 3.628440 5.628259 41 H 6.571789 4.511271 2.587184 2.247396 3.718467 42 H 8.877328 4.500974 2.596279 5.987313 6.031952 43 H 7.362422 2.555053 4.506449 5.765061 5.382059 44 H 4.131501 2.333044 6.145331 3.360446 2.075468 45 H 3.541345 3.867502 6.737419 2.709972 2.045604 46 H 4.208555 4.652426 5.517231 2.615170 5.169208 47 H 3.467409 4.385067 6.609640 3.938029 5.954658 48 H 4.613144 3.475255 4.914442 3.347500 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471065 6.430049 0.000000 9 N 9.126586 11.223736 7.624445 0.000000 10 C 1.320036 1.359443 5.757183 9.913602 0.000000 11 C 2.203451 1.321397 5.648776 11.281559 2.088133 12 C 2.437900 3.601952 3.345330 9.962367 3.474722 13 C 3.300944 4.375590 2.955869 9.968015 4.273119 14 C 4.630122 5.868079 2.474426 10.036911 5.726406 15 C 5.748111 6.878263 3.182454 10.375503 6.760769 16 C 4.755436 6.435864 1.302892 8.885142 6.014322 17 C 6.081159 8.070228 2.305129 7.760294 7.399281 18 C 5.278174 7.382636 1.379639 6.862140 6.584994 19 C 8.204127 10.357392 6.482195 1.159830 9.076330 20 C 5.642520 7.870137 2.463315 5.387536 6.872759 21 C 6.527306 8.778736 3.726325 4.831195 7.719634 22 C 7.234739 9.490128 4.871038 3.508659 8.321048 23 C 7.159085 9.373826 5.079614 2.595309 8.150696 24 C 6.359691 8.525738 4.247544 3.509392 7.348944 25 C 5.550369 7.734900 2.868460 4.832156 6.669575 26 C 3.994952 4.276680 4.420959 11.309302 4.591427 27 C 4.335499 4.331792 5.188048 11.483569 4.666965 28 C 5.397744 4.862276 6.539124 12.798224 5.478735 29 C 6.091554 5.321046 7.209251 13.882917 6.156711 30 C 5.855054 5.272374 6.682160 13.748309 6.099407 31 C 4.875218 4.768937 5.351399 12.526736 5.365549 32 H 2.099246 2.151316 6.390751 9.632636 1.080819 33 H 3.231603 2.148637 6.123356 12.218323 3.147733 34 H 3.263574 5.011549 1.927937 8.129925 4.385366 35 H 5.106355 6.101962 3.316544 10.930946 6.141948 36 H 6.952725 8.968074 3.347873 7.718481 8.259997 37 H 6.892584 9.098708 4.065749 5.634854 8.110333 38 H 8.053155 10.292470 5.827907 3.491084 9.109512 39 H 6.621067 8.673632 4.887688 3.492364 7.487980 40 H 5.162774 7.232193 2.525350 5.645729 6.252426 41 H 4.127784 4.409813 4.938399 10.682802 4.473096 42 H 7.027718 6.027993 8.283980 14.885494 6.964636 43 H 6.654019 5.950361 7.440820 14.657822 6.873068 44 H 3.262283 3.969341 4.037279 10.875527 4.124865 45 H 2.521351 4.195804 2.736932 9.113761 3.755213 46 H 5.644399 6.908390 3.002441 9.651978 6.641782 47 H 6.655785 7.875215 3.486596 10.576269 7.731734 48 H 6.075154 6.861188 4.184993 11.331909 6.939180 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345451 1.553561 0.000000 14 C 4.760683 2.549378 1.563860 0.000000 15 C 5.838835 3.921351 2.560203 1.535514 0.000000 16 C 5.442694 2.967956 2.521246 1.506466 2.487532 17 C 7.220316 4.774720 4.810342 3.917150 4.684109 18 C 6.667092 4.355008 4.256429 3.668953 4.359848 19 C 10.327566 8.891807 8.889463 8.909642 9.277429 20 C 7.370515 5.318429 5.261455 4.931489 5.495309 21 C 8.339226 6.338334 6.492127 6.137620 6.787285 22 C 9.209728 7.409947 7.554232 7.334114 7.902723 23 C 9.212837 7.603421 7.588074 7.528292 7.942807 24 C 8.345498 6.779602 6.570044 6.589327 6.879475 25 C 7.381576 5.594354 5.322425 5.229922 5.568374 26 C 3.218256 2.512375 1.526219 2.538084 3.003633 27 C 3.604303 3.567580 2.533092 3.629270 3.682439 28 C 4.236463 4.702371 3.806422 4.779021 4.685256 29 C 4.540016 5.064187 4.350954 5.133803 5.126509 30 C 4.234084 4.383327 3.849062 4.427638 4.659269 31 C 3.577140 3.107886 2.563009 3.125079 3.625366 32 H 3.131745 4.461319 5.201033 6.635850 7.615261 33 H 1.080481 2.855223 3.537820 4.813278 5.837732 34 H 4.371086 2.654320 1.924552 2.489226 3.077225 35 H 4.873971 2.750370 2.166518 1.092136 2.154568 36 H 8.144398 5.732753 5.869369 4.953832 5.684023 37 H 8.577678 6.487561 6.781246 6.303490 7.067212 38 H 10.037525 8.262297 8.510639 8.263545 8.883172 39 H 8.598786 7.242870 6.914802 7.064625 7.216600 40 H 6.848885 5.128748 4.619405 4.608402 4.789675 41 H 3.909982 3.807476 2.725250 3.871180 3.833236 42 H 5.363539 6.108751 5.433805 6.185486 6.094432 43 H 4.889639 5.066409 4.698339 5.102189 5.372338 44 H 2.734622 1.090390 2.190282 2.808462 4.227283 45 H 3.309234 1.090326 2.180529 2.761525 4.198280 46 H 6.021908 4.220152 2.781449 2.169406 1.092019 47 H 6.795413 4.715574 3.510936 2.171637 1.092362 48 H 5.800455 4.242460 2.824763 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034813 2.503556 3.719629 1.400220 22 C 5.972933 4.411656 3.775477 2.453564 2.420869 23 C 6.316494 5.202778 4.266843 1.435479 2.792227 24 C 5.538426 4.939309 3.764781 2.453884 2.420967 25 C 4.155794 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243161 5.748857 10.259903 6.750086 27 C 4.882331 7.241225 6.555603 10.499981 7.365001 28 C 6.138017 8.535043 7.909635 11.835969 8.746547 29 C 6.585710 8.991336 8.551655 12.881141 9.539874 30 C 5.874078 8.213813 7.955394 12.695038 9.080202 31 C 4.527637 6.847972 6.598199 11.452086 7.747494 32 H 6.810091 8.017864 7.115219 8.890622 7.194222 33 H 5.698032 7.609709 7.193095 11.233191 8.048755 34 H 2.454473 4.196851 3.177049 7.072818 3.773554 35 H 2.120030 4.267154 4.329061 9.790256 5.699078 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822900 2.753581 2.729187 4.584795 2.161083 38 H 6.859611 5.077237 4.648684 2.675222 3.403700 39 H 6.179885 5.875673 4.633387 2.675752 3.403951 40 H 3.778459 4.022945 2.686422 4.593757 2.150866 41 H 4.904321 7.144037 6.284344 9.742308 6.906707 42 H 7.650924 10.059156 9.629518 13.899870 10.611804 43 H 6.517582 8.772658 8.654722 13.586560 9.854591 44 H 3.356924 5.096212 4.951633 9.788378 6.059763 45 H 2.578857 3.930241 3.508489 8.030210 4.422998 46 H 2.771848 4.806176 4.202780 8.590977 5.103266 47 H 2.697496 4.501157 4.416763 9.468423 5.611688 48 H 3.440343 5.716545 5.412663 10.250101 6.538721 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006312 9.043035 8.998959 7.905686 6.703360 27 C 8.679775 9.582245 9.339088 8.133336 7.057957 28 C 10.062976 10.965583 10.699702 9.473840 8.422835 29 C 10.818798 11.821087 11.682110 10.511743 9.379255 30 C 10.293919 11.396715 11.420305 10.344043 9.121982 31 C 8.937347 10.064546 10.148253 9.122581 7.868149 32 H 7.952020 8.385273 8.109578 7.360997 6.873100 33 H 9.046245 10.004209 10.065944 9.180695 8.133515 34 H 5.092801 5.979286 5.819165 4.709990 3.527833 35 H 6.793350 8.061476 8.385839 7.534761 6.162476 36 H 2.942575 4.261897 5.272326 5.281335 4.281178 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240186 9.027734 8.652631 7.394134 6.420582 42 H 11.896820 12.887975 12.721017 11.531018 10.420441 43 H 11.021271 12.176235 12.283210 11.253315 9.998525 44 H 6.997124 8.149455 8.469826 7.717765 6.493586 45 H 5.341389 6.428998 6.724712 6.024217 4.851297 46 H 6.461994 7.449128 7.319546 6.159830 4.928354 47 H 6.817015 7.974528 8.117421 7.144885 5.828557 48 H 7.844308 8.946472 8.938423 7.825022 6.542909 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561929 5.495505 6.274120 7.041948 7.094943 33 H 3.048130 3.539556 3.914409 3.897661 3.446133 34 H 3.196838 3.609067 4.993439 5.876959 5.635022 35 H 2.758251 4.039957 4.998500 5.055463 4.099255 36 H 7.296792 8.316403 9.605175 10.031077 9.209062 37 H 8.304767 9.118915 10.487696 11.129109 10.479908 38 H 10.014356 10.598368 11.982571 12.807927 12.337833 39 H 8.132894 8.176147 9.463659 10.594395 10.568296 40 H 5.898903 6.138718 7.481898 8.487256 8.321014 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751988 3.992004 4.927431 4.986587 4.058077 45 H 3.461332 4.469250 5.690131 6.121477 5.430690 46 H 3.332366 3.678451 4.770899 5.476435 5.248623 47 H 4.010332 4.743115 5.667004 5.990332 5.425997 48 H 2.668838 3.205878 3.956878 4.271324 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402698 0.000000 33 H 2.984571 4.162574 0.000000 34 H 4.434894 5.021159 4.936243 0.000000 35 H 2.823618 7.125725 4.719643 3.491901 0.000000 36 H 7.845587 8.831619 8.538826 5.237015 5.212245 37 H 9.101221 8.409830 9.218404 5.623270 6.806151 38 H 10.991050 9.131599 10.836217 7.000005 8.928294 39 H 9.423250 7.408991 9.460349 4.996427 8.072323 40 H 7.125157 6.520556 7.560781 2.753160 5.623829 41 H 3.366996 5.156418 4.121475 3.169297 4.522483 42 H 3.386794 7.800804 4.659690 6.930345 6.062786 43 H 2.135572 7.887681 3.963411 6.556609 4.571932 44 H 2.820926 5.160792 2.697736 3.633229 2.563469 45 H 4.113564 4.604311 3.797373 2.539284 3.069945 46 H 4.259113 7.388515 6.178314 2.649083 3.061377 47 H 4.433050 8.585715 6.758484 3.890608 2.512759 48 H 3.077184 7.833869 5.640290 3.743947 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726918 2.457519 0.000000 39 H 6.291721 4.957230 4.303253 0.000000 40 H 4.747343 4.297981 4.956500 2.472230 0.000000 41 H 8.219774 8.790844 10.066168 7.334442 5.456627 42 H 11.095009 12.212183 13.879313 11.572926 9.508750 43 H 9.718834 11.123535 13.085569 11.529987 9.239112 44 H 5.986363 7.000450 8.945719 8.242418 6.075851 45 H 4.835815 5.446907 7.241070 6.598838 4.560825 46 H 5.817048 6.899474 8.476114 6.381098 4.040958 47 H 5.393129 7.007474 8.908418 7.555920 5.157720 48 H 6.714359 8.125952 9.937006 8.086137 5.700472 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474767 5.983508 4.537925 0.000000 45 H 4.538611 7.176631 6.087115 1.772035 0.000000 46 H 3.518027 6.436378 6.083098 4.762111 4.410771 47 H 4.911948 6.909864 6.006493 4.907694 4.852655 48 H 3.563810 5.172622 4.574439 4.424439 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729771 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 3126.4905019176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4480462615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000016 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2933 914. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000076 0.000001904 0.000001160 2 9 0.000000394 0.000001914 0.000001234 3 9 -0.000001547 -0.000000474 -0.000000659 4 8 -0.000000485 -0.000000151 -0.000000256 5 7 0.000001372 -0.000000411 -0.000000012 6 7 0.000001588 -0.000001205 -0.000000299 7 7 0.000002038 -0.000001387 -0.000000257 8 7 -0.000000117 0.000000392 0.000000122 9 7 -0.000000107 -0.000003028 -0.000002037 10 6 0.000002034 -0.000001614 -0.000000567 11 6 0.000001815 -0.000000443 0.000000112 12 6 0.000001250 0.000000343 0.000000396 13 6 -0.000000052 0.000000235 0.000000305 14 6 -0.000000762 0.000001265 0.000000705 15 6 -0.000001632 0.000001332 0.000000445 16 6 -0.000000400 0.000001057 0.000000550 17 6 0.000000230 0.000001131 0.000000711 18 6 -0.000000220 0.000000398 0.000000328 19 6 -0.000000152 -0.000002638 -0.000001501 20 6 -0.000000027 -0.000000308 -0.000000309 21 6 0.000000480 -0.000000504 0.000000010 22 6 0.000000466 -0.000001169 -0.000000547 23 6 -0.000000110 -0.000001697 -0.000001176 24 6 -0.000000527 -0.000001772 -0.000001161 25 6 -0.000000536 -0.000001062 -0.000000783 26 6 -0.000000169 0.000000439 0.000000315 27 6 -0.000000859 -0.000000049 -0.000000113 28 6 -0.000001006 0.000000136 -0.000000352 29 6 -0.000000745 0.000000715 0.000000318 30 6 -0.000000306 0.000001430 0.000000738 31 6 -0.000000188 0.000001388 0.000000815 32 1 0.000002204 -0.000002392 -0.000000950 33 1 0.000001681 0.000000007 0.000000444 34 1 -0.000000396 -0.000000287 -0.000000448 35 1 -0.000000237 0.000001748 0.000001038 36 1 0.000000398 0.000001393 0.000000891 37 1 0.000000859 0.000000137 0.000000264 38 1 0.000000860 -0.000001172 -0.000000546 39 1 -0.000000990 -0.000002212 -0.000001621 40 1 -0.000000952 -0.000000917 -0.000000851 41 1 -0.000001031 -0.000000581 -0.000000590 42 1 -0.000000974 0.000000842 0.000000304 43 1 -0.000000057 0.000001944 0.000001184 44 1 0.000001385 0.000000923 0.000000834 45 1 0.000001189 0.000000121 0.000000548 46 1 -0.000001951 0.000000796 0.000000082 47 1 -0.000001938 0.000001930 0.000000703 48 1 -0.000001847 0.000001555 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003028 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000299 RMS 0.000000067 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 DE= 1.00D-11 DEPred=-9.74D-11 R=-1.03D-01 Trust test=-1.03D-01 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00001 0.00017 0.00169 0.00262 0.00374 Eigenvalues --- 0.00598 0.00757 0.00849 0.01020 0.01263 Eigenvalues --- 0.01387 0.01473 0.01617 0.01691 0.01755 Eigenvalues --- 0.01795 0.01942 0.02023 0.02058 0.02107 Eigenvalues --- 0.02148 0.02186 0.02203 0.02229 0.02277 Eigenvalues --- 0.02337 0.02363 0.02461 0.02635 0.02944 Eigenvalues --- 0.03137 0.03387 0.03733 0.03945 0.04350 Eigenvalues --- 0.04400 0.04727 0.04944 0.05032 0.05109 Eigenvalues --- 0.05368 0.05511 0.06130 0.06602 0.07260 Eigenvalues --- 0.07685 0.07936 0.08234 0.08717 0.10429 Eigenvalues --- 0.11592 0.11965 0.12406 0.13287 0.13556 Eigenvalues --- 0.13782 0.14376 0.14674 0.14941 0.15106 Eigenvalues --- 0.15292 0.15545 0.15803 0.15886 0.16035 Eigenvalues --- 0.16351 0.16698 0.17637 0.18147 0.19450 Eigenvalues --- 0.20101 0.20399 0.20685 0.21469 0.21654 Eigenvalues --- 0.22267 0.22542 0.22973 0.23086 0.23499 Eigenvalues --- 0.23869 0.23945 0.24960 0.25188 0.26357 Eigenvalues --- 0.27284 0.28276 0.28434 0.28899 0.30462 Eigenvalues --- 0.31085 0.31643 0.32449 0.33071 0.33308 Eigenvalues --- 0.33770 0.34129 0.34258 0.34568 0.34870 Eigenvalues --- 0.34982 0.35193 0.35286 0.35505 0.35581 Eigenvalues --- 0.35898 0.35950 0.36021 0.36158 0.36296 Eigenvalues --- 0.36922 0.37337 0.38238 0.38590 0.39441 Eigenvalues --- 0.40997 0.41311 0.42145 0.42271 0.43398 Eigenvalues --- 0.44100 0.45111 0.45627 0.46402 0.46894 Eigenvalues --- 0.47910 0.48989 0.49424 0.49690 0.50635 Eigenvalues --- 0.51195 0.52184 0.54237 0.56277 0.60257 Eigenvalues --- 0.61380 0.64476 1.26810 Eigenvalue 1 is 7.52D-06 Eigenvector: D76 D75 D19 D17 D18 1 -0.37588 -0.31279 0.26214 0.26001 0.25884 D74 D16 D14 D15 D73 1 -0.23919 0.19167 0.18953 0.18837 -0.17610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 228 227 226 225 224 RFO step: Lambda=-2.43467083D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.09206 0.07758 0.10399 0.10020 0.62616 Iteration 1 RMS(Cart)= 0.00009758 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 3.27560 0.00000 0.00000 -0.00001 -0.00001 3.27559 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 -0.00001 -0.00001 2.55553 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54029 R9 2.73545 0.00000 0.00000 0.00001 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00001 0.00001 2.49709 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46210 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93580 0.00000 0.00000 -0.00001 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06041 R21 2.95527 0.00000 0.00000 -0.00002 -0.00002 2.95525 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00001 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04822 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00001 0.00001 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 -0.00001 -0.00001 2.61787 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00001 0.00001 1.56328 A2 1.86093 0.00000 0.00000 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0.00003 0.00003 -0.00870 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000622 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-2.134814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992878 7.927204 6.676621 2 9 0 -2.008189 10.812035 2.835821 3 9 0 2.410554 9.471040 -0.001314 4 8 0 1.072963 8.393583 4.469781 5 7 0 1.117611 11.168674 5.085042 6 7 0 2.150483 10.905488 5.917328 7 7 0 2.702156 12.547860 4.464113 8 7 0 -0.511190 7.358232 6.486025 9 7 0 3.789657 4.282939 11.979428 10 6 0 3.071569 11.757076 5.506363 11 6 0 1.466752 12.143108 4.227358 12 6 0 -0.104961 10.395946 5.144857 13 6 0 -0.064650 9.168983 4.192765 14 6 0 -1.365127 8.319057 4.371689 15 6 0 -1.373298 7.103807 3.433123 16 6 0 -1.499125 7.858988 5.799914 17 6 0 -2.209211 7.235509 8.040143 18 6 0 -0.890815 7.007225 7.765118 19 6 0 2.997941 4.745239 11.269027 20 6 0 0.109853 6.429422 8.681370 21 6 0 -0.108408 6.398861 10.064134 22 6 0 0.832797 5.844236 10.916431 23 6 0 2.017679 5.317030 10.389968 24 6 0 2.251604 5.349906 9.010942 25 6 0 1.300962 5.903355 8.167542 26 6 0 0.061706 9.652662 2.750744 27 6 0 1.187160 9.326234 1.996222 28 6 0 1.312042 9.800779 0.700724 29 6 0 0.351340 10.601289 0.105440 30 6 0 -0.777126 10.933138 0.846813 31 6 0 -0.900379 10.457914 2.141128 32 1 0 4.041910 11.814089 5.978971 33 1 0 0.798971 12.522108 3.467180 34 1 0 0.906309 7.948073 5.319931 35 1 0 -2.219942 8.956413 4.135398 36 1 0 -2.757703 7.021752 8.945337 37 1 0 -1.011731 6.825872 10.485573 38 1 0 0.658148 5.826041 11.985981 39 1 0 3.170535 4.941667 8.606069 40 1 0 1.475960 5.925180 7.098420 41 1 0 1.960817 8.706533 2.429066 42 1 0 0.483640 10.955119 -0.909714 43 1 0 -1.560735 11.556319 0.432881 44 1 0 -0.945897 11.045357 4.899828 45 1 0 -0.211031 10.061094 6.177054 46 1 0 -0.493748 6.482422 3.614178 47 1 0 -2.269580 6.501960 3.599611 48 1 0 -1.364754 7.426189 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903428 0.000000 3 F 8.727847 5.419677 0.000000 4 O 4.649593 4.244082 4.789650 0.000000 5 N 5.471414 3.867403 5.515857 2.842828 0.000000 6 N 5.991733 5.176772 6.095539 3.092912 1.352329 7 N 7.660226 5.277478 5.430644 4.462322 2.190546 8 N 2.553199 5.243448 7.422002 2.765274 4.374382 9 N 9.348968 12.643166 13.128461 8.981793 10.103749 10 C 7.267388 5.816256 5.999784 4.047469 2.083670 11 C 6.607649 3.972826 5.090420 3.777932 1.344262 12 C 4.096468 3.021102 5.802270 2.419233 1.447538 13 C 4.035601 2.884140 4.879362 1.404331 2.488506 14 C 2.848830 2.997892 5.891178 2.441200 3.846190 15 C 3.717700 3.809306 5.631757 2.953367 5.045454 16 C 1.733368 4.214911 7.179035 2.944603 4.279295 17 C 1.718071 6.317983 9.539646 4.986110 5.938868 18 C 2.539657 6.326380 8.791296 4.078929 5.341746 19 C 8.191764 11.531969 12.235146 7.952717 9.112510 20 C 3.986139 7.606828 9.483336 4.745840 6.034042 21 C 4.704386 8.679503 10.821123 6.055687 7.003256 22 C 6.078695 9.901842 11.612070 6.936580 7.901637 23 C 6.760742 10.171914 11.197718 6.738419 7.949472 24 C 6.292544 9.279699 9.911093 5.592434 7.110324 25 C 4.975527 7.966986 8.982748 4.463928 6.104016 26 C 5.264997 2.373994 3.622692 2.358603 2.976940 27 C 6.429318 3.622539 2.346872 2.646011 3.597253 28 C 7.599602 4.074949 1.344736 4.030279 4.596866 29 C 7.843146 3.614799 2.351429 4.943902 5.070062 30 C 6.923283 2.342293 3.608096 4.795630 4.648450 31 C 5.599441 1.354712 4.065250 3.684856 3.639243 32 H 8.067393 6.891096 6.626840 4.774113 3.125251 33 H 6.766962 3.347105 4.892511 4.257347 2.133259 34 H 4.128522 4.781985 5.735663 0.974170 3.236061 35 H 2.848599 2.275318 6.230467 3.357352 4.115237 36 H 2.454022 7.228706 10.618496 6.048680 6.864175 37 H 4.432380 8.683382 11.343886 6.556938 7.249812 38 H 6.777476 10.756157 12.651174 7.953466 8.739440 39 H 7.115045 9.725028 9.756015 5.781385 7.442295 40 H 4.914928 7.361412 7.990795 3.628383 5.628173 41 H 6.571770 4.511275 2.587176 2.247385 3.718514 42 H 8.877326 4.500969 2.596281 5.987297 6.031966 43 H 7.362458 2.555052 4.506445 5.765052 5.382044 44 H 4.131586 2.333029 6.145358 3.360452 2.075469 45 H 3.541429 3.867495 6.737440 2.709985 2.045609 46 H 4.208515 4.652411 5.517118 2.615183 5.169224 47 H 3.467343 4.385026 6.609519 3.938023 5.954644 48 H 4.613121 3.475217 4.914319 3.347497 5.237755 6 7 8 9 10 6 N 0.000000 7 N 2.261320 0.000000 8 N 4.471124 6.430083 0.000000 9 N 9.126559 11.223704 7.624446 0.000000 10 C 1.320035 1.359445 5.757233 9.913573 0.000000 11 C 2.203450 1.321401 5.648794 11.281521 2.088136 12 C 2.437903 3.601951 3.345364 9.962341 3.474723 13 C 3.300967 4.375575 2.955886 9.968009 4.273129 14 C 4.630134 5.868058 2.474432 10.036918 5.726406 15 C 5.748137 6.878225 3.182479 10.375583 6.760775 16 C 4.755480 6.435887 1.302890 8.885141 6.014358 17 C 6.081285 8.070353 2.305128 7.760286 7.399409 18 C 5.278284 7.382731 1.379638 6.862138 6.585100 19 C 8.204116 10.357376 6.482194 1.159829 9.076319 20 C 5.642629 7.870234 2.463315 5.387535 6.872869 21 C 6.527501 8.778935 3.726324 4.831188 7.719844 22 C 7.234887 9.490284 4.871034 3.508651 8.321214 23 C 7.159120 9.373856 5.079612 2.595309 8.150735 24 C 6.359651 8.525679 4.247542 3.509406 7.348894 25 C 5.550358 7.734868 2.868459 4.832165 6.669555 26 C 3.994974 4.276655 4.420967 11.309295 4.591434 27 C 4.335563 4.331810 5.188041 11.483563 4.667020 28 C 5.397807 4.862300 6.539107 12.798214 5.478795 29 C 6.091592 5.321043 7.209247 13.882908 6.156740 30 C 5.855065 5.272342 6.682170 13.748300 6.099404 31 C 4.875221 4.768899 5.351414 12.526727 5.365538 32 H 2.099250 2.151315 6.390812 9.632617 1.080820 33 H 3.231606 2.148640 6.123363 12.218284 3.147736 34 H 3.263611 5.011540 1.927951 8.129932 4.385386 35 H 5.106348 6.101934 3.316544 10.930940 6.141933 36 H 6.952879 8.968238 3.347873 7.718467 8.260160 37 H 6.892875 9.099016 4.065751 5.634841 8.110650 38 H 8.053347 10.292683 5.827905 3.491068 9.109733 39 H 6.620951 8.673486 4.887686 3.492390 7.487842 40 H 5.162695 7.232083 2.525357 5.645740 6.252329 41 H 4.127875 4.409853 4.938386 10.682801 4.473180 42 H 7.027754 6.027989 8.283975 14.885486 6.964664 43 H 6.654013 5.950313 7.440835 14.657813 6.873046 44 H 3.262275 3.969339 4.037312 10.875500 4.124858 45 H 2.521351 4.195812 2.736973 9.113733 3.755216 46 H 5.644464 6.908382 3.002475 9.652082 6.641824 47 H 6.655811 7.875178 3.486621 10.576376 7.731741 48 H 6.075173 6.861133 4.185022 11.331989 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522828 0.000000 13 C 3.345416 1.553558 0.000000 14 C 4.760644 2.549368 1.563850 0.000000 15 C 5.838771 3.921338 2.560189 1.535514 0.000000 16 C 5.442705 2.967987 2.521256 1.506468 2.487534 17 C 7.220427 4.774821 4.810383 3.917156 4.684093 18 C 6.667171 4.355085 4.256460 3.668956 4.359851 19 C 10.327541 8.891791 8.889457 8.909647 9.277497 20 C 7.370590 5.318494 5.261484 4.931494 5.495327 21 C 8.339391 6.338453 6.492185 6.137624 6.787282 22 C 9.209852 7.410028 7.554272 7.334116 7.902738 23 C 9.212851 7.603432 7.588080 7.528295 7.942858 24 C 8.345433 6.779567 6.570024 6.589330 6.879546 25 C 7.381534 5.594337 5.322412 5.229928 5.568435 26 C 3.218208 2.512374 1.526216 2.538073 3.003588 27 C 3.604291 3.567599 2.533093 3.629245 3.682365 28 C 4.236459 4.702386 3.806415 4.778986 4.685159 29 C 4.539995 5.064198 4.350951 5.133782 5.126425 30 C 4.234041 4.383328 3.849060 4.427631 4.659205 31 C 3.577086 3.107881 2.563007 3.125076 3.625319 32 H 3.131747 4.461324 5.201053 6.635861 7.615285 33 H 1.080483 2.855216 3.537763 4.813221 5.837628 34 H 4.371056 2.654317 1.924548 2.489219 3.077245 35 H 4.873930 2.750347 2.166509 1.092138 2.154564 36 H 8.144546 5.732876 5.869418 4.953839 5.683996 37 H 8.577944 6.487751 6.781340 6.303497 7.067180 38 H 10.037699 8.262406 8.510694 8.263548 8.883177 39 H 8.598647 7.242791 6.914758 7.064628 7.216692 40 H 6.848774 5.128690 4.619368 4.608414 4.789763 41 H 3.909987 3.807503 2.725254 3.871153 3.833169 42 H 5.363519 6.108760 5.433801 6.185465 6.094346 43 H 4.889586 5.066405 4.698337 5.102189 5.372285 44 H 2.734620 1.090389 2.190277 2.808451 4.227258 45 H 3.309237 1.090324 2.180525 2.761516 4.198281 46 H 6.021870 4.220167 2.781457 2.169413 1.092020 47 H 6.795350 4.715558 3.510920 2.171631 1.092364 48 H 5.800374 4.242444 2.824754 2.173969 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431373 0.000000 18 C 2.226561 1.365987 0.000000 19 C 7.735001 6.613741 5.702313 0.000000 20 C 3.596562 2.537520 1.474689 4.227705 0.000000 21 C 4.716953 3.034781 2.503545 3.719628 1.400217 22 C 5.972925 4.411631 3.775467 2.453562 2.420865 23 C 6.316491 5.202772 4.266841 1.435480 2.792226 24 C 5.538427 4.939314 3.764781 2.453892 2.420965 25 C 4.155798 3.756618 2.486837 3.720239 1.399824 26 C 3.866639 6.243191 5.748877 10.259894 6.750105 27 C 4.882316 7.241233 6.555605 10.499970 7.365006 28 C 6.137992 8.535039 7.909626 11.835952 8.746543 29 C 6.585701 8.991352 8.551662 12.881129 9.539882 30 C 5.874086 8.213849 7.955418 12.695029 9.080224 31 C 4.527651 6.848015 6.598228 11.452078 7.747521 32 H 6.810136 8.018001 7.115338 8.890624 7.194350 33 H 5.698033 7.609815 7.193163 11.233164 8.048819 34 H 2.454472 4.196876 3.177073 7.072822 3.773581 35 H 2.120031 4.267161 4.329063 9.790248 5.699078 36 H 3.489795 1.079774 2.208710 6.611315 2.939968 37 H 4.822892 2.753523 2.729173 4.584791 2.161082 38 H 6.859602 5.077203 4.648673 2.675217 3.403697 39 H 6.179887 5.875683 4.633389 2.675765 3.403948 40 H 3.778474 4.022970 2.686434 4.593762 2.150869 41 H 4.904299 7.144035 6.284338 9.742299 6.906707 42 H 7.650914 10.059169 9.629523 13.899857 10.611811 43 H 6.517598 8.772705 8.654753 13.586551 9.854618 44 H 3.356957 5.096321 4.951711 9.788362 6.059829 45 H 2.578893 3.930363 3.508586 8.030193 4.423077 46 H 2.771851 4.806154 4.202783 8.591066 5.103291 47 H 2.697491 4.501118 4.416757 9.468515 5.611705 48 H 3.440355 5.716539 5.412673 10.250168 6.538744 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407648 1.399662 0.000000 24 C 2.789117 2.426575 1.399112 0.000000 25 C 2.414314 2.789098 2.407621 1.386128 0.000000 26 C 8.006362 9.043071 8.998960 7.905659 6.703339 27 C 8.679817 9.582276 9.339082 8.133298 7.057921 28 C 10.063010 10.965608 10.699690 9.473794 8.422790 29 C 10.818842 11.821120 11.682105 10.511707 9.379224 30 C 10.293972 11.396753 11.420307 10.344017 9.121964 31 C 8.937402 10.064585 10.148257 9.122560 7.868136 32 H 7.952256 8.385467 8.109635 7.360958 6.873093 33 H 9.046397 10.004322 10.065953 9.180628 8.133467 34 H 5.092855 5.979327 5.819176 4.709974 3.527820 35 H 6.793347 8.061468 8.385833 7.534757 6.162476 36 H 2.942528 4.261860 5.272316 5.281338 4.281185 37 H 1.084409 2.133432 3.385716 3.873290 3.401891 38 H 2.146911 1.083869 2.157470 3.408323 3.872941 39 H 3.873092 3.408435 2.156913 1.083982 2.147663 40 H 3.395593 3.872650 3.390810 2.142500 1.083569 41 H 8.240225 9.027765 8.652625 7.394092 6.420539 42 H 11.896863 12.888007 12.721011 11.530981 10.420408 43 H 11.021327 12.176276 12.283214 11.253294 9.998514 44 H 6.997240 8.149535 8.469838 7.717735 6.493575 45 H 5.341524 6.429087 6.724726 6.024184 4.851284 46 H 6.461997 7.449154 7.319613 6.159920 4.928430 47 H 6.816990 7.974534 8.117487 7.144987 5.828644 48 H 7.844313 8.946493 8.938473 7.825088 6.542966 26 27 28 29 30 26 C 0.000000 27 C 1.393738 0.000000 28 C 2.405797 1.385316 0.000000 29 C 2.825139 2.428871 1.384964 0.000000 30 C 2.442992 2.785983 2.380798 1.390393 0.000000 31 C 1.394873 2.378974 2.720550 2.394030 1.384298 32 H 5.561946 5.495572 6.274192 7.041985 7.094944 33 H 3.048042 3.539494 3.914352 3.897591 3.446046 34 H 3.196826 3.609051 4.993416 5.876943 5.635011 35 H 2.758250 4.039948 4.998484 5.055459 4.099261 36 H 7.296830 8.316416 9.605178 10.031102 9.209110 37 H 8.304854 9.118993 10.487767 11.129191 10.479999 38 H 10.014409 10.598420 11.982619 12.807981 12.337890 39 H 8.132842 8.176080 9.463585 10.594332 10.568245 40 H 5.898858 6.138648 7.481821 8.487198 8.320975 41 H 2.145987 1.081633 2.146031 3.402903 3.867509 42 H 3.908116 3.404800 2.147617 1.083160 2.162268 43 H 3.410089 3.868880 3.377352 2.162252 1.083391 44 H 2.751985 3.992022 4.927446 4.986599 4.058079 45 H 3.461329 4.469263 5.690141 6.121484 5.430690 46 H 3.332338 3.678383 4.770806 5.476357 5.248570 47 H 4.010286 4.743040 5.666901 5.990238 5.425924 48 H 2.668791 3.205797 3.956767 4.271222 3.876080 31 32 33 34 35 31 C 0.000000 32 H 6.402693 0.000000 33 H 2.984477 4.162576 0.000000 34 H 4.434886 5.021196 4.936194 0.000000 35 H 2.823626 7.125718 4.719590 3.491892 0.000000 36 H 7.845643 8.831792 8.538972 5.237043 5.212256 37 H 9.101313 8.410176 9.218655 5.623351 6.806152 38 H 10.991105 9.131853 10.836380 7.000060 8.928287 39 H 9.423205 7.408854 9.460211 4.996389 8.072319 40 H 7.125125 6.520468 7.560667 2.753111 5.623839 41 H 3.367000 5.156518 4.121430 3.169282 4.522472 42 H 3.386791 7.800839 4.659623 6.930328 6.062782 43 H 2.135572 7.887661 3.963323 6.556599 4.571946 44 H 2.820920 5.160786 2.697747 3.633225 2.563441 45 H 4.113559 4.604317 3.797382 2.539285 3.069919 46 H 4.259080 7.388580 6.178232 2.649129 3.061380 47 H 4.432996 8.585742 6.758382 3.890631 2.512742 48 H 3.077126 7.833883 5.640161 3.743968 2.474058 36 37 38 39 40 36 H 0.000000 37 H 2.336475 0.000000 38 H 4.726869 2.457516 0.000000 39 H 6.291731 4.957230 4.303257 0.000000 40 H 4.747365 4.297983 4.956501 2.472224 0.000000 41 H 8.219775 8.790918 10.066222 7.334371 5.456545 42 H 11.095030 12.212264 13.879368 11.572861 9.508690 43 H 9.718895 11.123630 13.085627 11.529941 9.239082 44 H 5.986500 7.000639 8.945826 8.242346 6.075805 45 H 4.835962 5.447121 7.241187 6.598761 4.560772 46 H 5.817012 6.899445 8.476131 6.381212 4.041066 47 H 5.393073 7.007395 8.908404 7.556056 5.157849 48 H 6.714342 8.125935 9.937020 8.086221 5.700550 41 42 43 44 45 41 H 0.000000 42 H 4.287848 0.000000 43 H 4.950491 2.518625 0.000000 44 H 4.474790 5.983518 4.537920 0.000000 45 H 4.538631 7.176637 6.087110 1.772035 0.000000 46 H 3.517961 6.436296 6.083053 4.762113 4.410800 47 H 4.911880 6.909765 6.006428 4.907663 4.852656 48 H 3.563743 5.172520 4.574372 4.424408 4.755953 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319480 0.0729770 0.0655435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4884922519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4460365579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000055 -0.000048 0.000078 Rot= 1.000000 0.000002 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3667 3517. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003915 0.000001584 0.000002605 2 9 0.000000258 0.000002634 0.000001970 3 9 -0.000001566 0.000000103 -0.000000195 4 8 -0.000000602 0.000002534 0.000001968 5 7 -0.000004282 -0.000004303 -0.000000144 6 7 0.000002406 -0.000001806 0.000001305 7 7 -0.000000384 -0.000004618 0.000000508 8 7 0.000004150 -0.000000850 -0.000000914 9 7 0.000001865 -0.000003017 -0.000001002 10 6 0.000003211 0.000001102 -0.000003141 11 6 0.000006743 0.000005493 -0.000001445 12 6 0.000004292 0.000000352 0.000000117 13 6 0.000002728 -0.000000352 -0.000000131 14 6 -0.000004501 0.000001634 -0.000002490 15 6 -0.000003855 -0.000002469 0.000000796 16 6 -0.000000645 0.000001805 0.000000007 17 6 -0.000000632 0.000000903 -0.000001612 18 6 0.000000155 0.000000378 0.000000708 19 6 -0.000003559 -0.000003775 -0.000003892 20 6 -0.000000733 0.000000298 -0.000001620 21 6 0.000001413 -0.000001753 0.000001059 22 6 0.000001764 -0.000001704 0.000001517 23 6 -0.000000163 -0.000000210 -0.000000510 24 6 0.000000289 -0.000003224 0.000000249 25 6 -0.000000273 -0.000001600 -0.000001509 26 6 -0.000000386 0.000000018 -0.000002303 27 6 -0.000003955 0.000000456 0.000004777 28 6 0.000001394 0.000000969 -0.000006336 29 6 -0.000001333 0.000001415 0.000001280 30 6 -0.000000742 0.000002028 0.000001298 31 6 0.000000744 0.000000058 0.000000281 32 1 0.000001616 -0.000002762 -0.000000569 33 1 0.000002194 -0.000000627 0.000002121 34 1 0.000000091 -0.000001895 0.000000795 35 1 0.000000629 0.000000959 0.000001633 36 1 0.000000084 0.000002836 -0.000000241 37 1 0.000001035 0.000001580 0.000000773 38 1 0.000001317 -0.000001228 -0.000001923 39 1 -0.000000860 -0.000001492 -0.000001236 40 1 -0.000001158 0.000000085 -0.000000595 41 1 -0.000000922 -0.000000970 -0.000000301 42 1 -0.000000478 0.000000321 -0.000000419 43 1 -0.000000418 0.000001771 0.000000975 44 1 0.000000988 0.000001021 0.000000932 45 1 0.000001382 0.000000149 0.000001699 46 1 -0.000002100 0.000001780 0.000000435 47 1 -0.000001268 0.000001926 0.000000182 48 1 -0.000002017 0.000002458 0.000002539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006743 RMS 0.000002054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005121 RMS 0.000001135 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 DE= 1.05D-09 DEPred=-2.13D-11 R=-4.91D+01 Trust test=-4.91D+01 RLast= 3.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00002 0.00189 0.00296 0.00419 0.00451 Eigenvalues --- 0.00647 0.00751 0.00956 0.01011 0.01222 Eigenvalues --- 0.01469 0.01519 0.01755 0.01768 0.01793 Eigenvalues --- 0.01812 0.01927 0.01968 0.02060 0.02072 Eigenvalues --- 0.02149 0.02173 0.02203 0.02211 0.02253 Eigenvalues --- 0.02309 0.02335 0.02468 0.02650 0.02718 Eigenvalues --- 0.02973 0.03466 0.03711 0.03922 0.04308 Eigenvalues --- 0.04649 0.04719 0.05009 0.05049 0.05193 Eigenvalues --- 0.05452 0.05563 0.06042 0.06874 0.06926 Eigenvalues --- 0.07047 0.07834 0.08198 0.08353 0.10506 Eigenvalues --- 0.11360 0.11720 0.13070 0.13660 0.13714 Eigenvalues --- 0.13951 0.14535 0.14578 0.14994 0.15031 Eigenvalues --- 0.15411 0.15583 0.15780 0.15898 0.16032 Eigenvalues --- 0.16417 0.16811 0.17755 0.18433 0.19692 Eigenvalues --- 0.20124 0.20362 0.20820 0.21687 0.21834 Eigenvalues --- 0.22725 0.22744 0.23046 0.23181 0.23645 Eigenvalues --- 0.23917 0.24108 0.25333 0.25788 0.26319 Eigenvalues --- 0.27507 0.27942 0.28372 0.29266 0.30203 Eigenvalues --- 0.30992 0.31642 0.32221 0.32871 0.33342 Eigenvalues --- 0.33872 0.34111 0.34419 0.34579 0.34669 Eigenvalues --- 0.34985 0.35142 0.35379 0.35473 0.35521 Eigenvalues --- 0.35702 0.35971 0.36071 0.36199 0.36482 Eigenvalues --- 0.36763 0.37495 0.37750 0.38945 0.39409 Eigenvalues --- 0.39872 0.40402 0.41276 0.42041 0.42636 Eigenvalues --- 0.43274 0.44425 0.45277 0.45601 0.46291 Eigenvalues --- 0.47174 0.47929 0.49132 0.49541 0.50077 Eigenvalues --- 0.50637 0.51392 0.52198 0.54641 0.59507 Eigenvalues --- 0.61374 0.64387 1.26886 Eigenvalue 1 is 2.26D-05 Eigenvector: D76 D65 D67 D75 D63 1 -0.24892 0.24762 0.23317 -0.21278 0.20392 D18 D17 D19 D66 D70 1 0.19360 0.18863 0.18720 0.16898 0.15499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 229 228 227 226 225 RFO step: Lambda=-6.37763714D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01224 0.51625 0.19739 0.20792 0.06620 Iteration 1 RMS(Cart)= 0.00009349 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 3.27559 0.00000 0.00001 0.00000 0.00001 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 -0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00001 0.00000 0.00001 2.55554 R8 2.54029 0.00000 0.00001 0.00000 0.00001 2.54030 R9 2.73545 0.00000 -0.00001 0.00000 -0.00001 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49709 0.00000 -0.00001 0.00000 -0.00001 2.49708 R13 2.46210 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04182 0.00000 0.00000 0.00000 -0.00001 2.04181 R18 2.93580 0.00000 0.00001 0.00000 0.00001 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06041 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95525 0.00000 0.00002 0.00000 0.00002 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 -0.00001 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71267 R33 2.64603 0.00000 0.00000 0.00000 0.00001 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04822 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 -0.00001 0.00000 -0.00001 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61787 0.00001 0.00001 0.00000 0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 -0.00001 0.00000 -0.00001 1.56328 A2 1.86092 0.00000 0.00001 0.00000 0.00001 1.86093 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11268 0.00000 -0.00001 0.00000 -0.00001 2.11267 A5 2.25581 0.00000 0.00001 0.00000 0.00002 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00001 1.78569 A8 1.95775 0.00000 -0.00001 0.00000 -0.00001 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 -0.00001 0.00000 -0.00001 2.12273 A11 2.15139 0.00000 0.00001 0.00000 0.00001 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14437 0.00000 -0.00001 0.00000 -0.00001 2.14436 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 -0.00001 1.86003 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91368 0.00000 -0.00001 0.00000 -0.00002 1.91367 A22 1.92943 0.00000 0.00001 0.00000 0.00001 1.92944 A23 1.86951 0.00000 0.00001 0.00000 0.00001 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94402 0.00000 0.00001 0.00000 0.00001 1.94403 A28 1.92668 0.00000 -0.00002 0.00000 -0.00002 1.92666 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90229 0.00000 0.00001 0.00000 0.00001 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92273 0.00000 -0.00001 0.00000 -0.00001 1.92272 A34 1.92544 0.00000 0.00001 0.00000 0.00001 1.92545 A35 1.92875 0.00000 -0.00002 0.00000 -0.00002 1.92873 A36 1.89872 0.00000 0.00001 0.00000 0.00001 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89088 0.00000 0.00000 0.00000 0.00001 1.89089 A39 1.98474 0.00000 0.00001 0.00000 0.00001 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15219 0.00000 -0.00001 0.00000 -0.00001 2.15218 A42 1.92595 0.00000 0.00001 0.00000 0.00001 1.92596 A43 2.10984 0.00000 -0.00001 0.00000 -0.00001 2.10983 A44 2.24717 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00001 0.00000 0.00000 2.20845 A48 2.11338 0.00000 0.00001 0.00000 0.00001 2.11339 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00001 0.00000 0.00000 2.09185 A58 2.09298 0.00000 -0.00001 0.00000 -0.00001 2.09297 A59 2.09835 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08521 0.00000 -0.00001 0.00000 -0.00001 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13817 0.00000 -0.00001 0.00000 -0.00001 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 -0.00001 0.00000 -0.00001 2.10240 A77 2.11870 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14139 0.00000 0.00001 0.00000 0.00001 3.14141 A85 3.14202 0.00000 -0.00002 0.00000 -0.00002 3.14200 D1 0.00021 0.00000 0.00001 0.00000 0.00001 0.00022 D2 3.12765 0.00000 0.00003 0.00000 0.00003 3.12769 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11297 0.00000 -0.00002 0.00000 -0.00002 -3.11299 D5 1.26200 0.00000 0.00002 0.00000 0.00002 1.26202 D6 -0.85163 0.00000 0.00003 0.00000 0.00003 -0.85161 D7 -2.95252 0.00000 0.00001 0.00000 0.00002 -2.95250 D8 0.00516 0.00000 -0.00001 0.00000 -0.00001 0.00515 D9 3.08652 0.00000 0.00000 0.00000 -0.00001 3.08652 D10 -0.00621 0.00000 0.00001 0.00000 0.00001 -0.00620 D11 -3.14045 0.00000 0.00001 0.00000 0.00002 -3.14044 D12 -3.08116 0.00000 0.00000 0.00000 0.00001 -3.08115 D13 0.06778 0.00000 0.00000 0.00001 0.00001 0.06779 D14 -1.58411 0.00000 0.00004 -0.00001 0.00003 -1.58408 D15 2.55741 0.00000 0.00004 -0.00001 0.00003 2.55744 D16 0.51360 0.00000 0.00004 -0.00001 0.00003 0.51363 D17 1.48419 0.00000 0.00005 -0.00001 0.00004 1.48423 D18 -0.65747 0.00000 0.00004 -0.00001 0.00003 -0.65744 D19 -2.70129 0.00000 0.00005 -0.00001 0.00004 -2.70125 D20 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D21 3.13200 0.00000 0.00000 0.00001 0.00000 3.13201 D22 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D23 -3.13542 0.00000 0.00001 0.00000 0.00000 -3.13542 D24 0.00423 0.00000 -0.00001 0.00000 -0.00001 0.00422 D25 3.13813 0.00000 -0.00001 0.00000 -0.00001 3.13812 D26 -0.00847 0.00000 -0.00001 0.00000 -0.00001 -0.00848 D27 -3.13586 0.00000 -0.00003 -0.00001 -0.00004 -3.13590 D28 0.01512 0.00000 0.00001 0.00000 0.00001 0.01513 D29 -3.13635 0.00000 -0.00001 0.00001 0.00000 -3.13636 D30 0.95119 0.00000 -0.00001 -0.00001 -0.00001 0.95118 D31 3.07345 0.00000 -0.00001 0.00000 -0.00001 3.07344 D32 -1.09345 0.00000 -0.00001 -0.00001 -0.00001 -1.09346 D33 3.07555 0.00000 0.00000 0.00000 0.00000 3.07555 D34 -1.08537 0.00000 0.00000 0.00000 0.00000 -1.08538 D35 1.03091 0.00000 0.00000 0.00000 -0.00001 1.03091 D36 -1.11244 0.00000 0.00000 0.00000 0.00000 -1.11245 D37 1.00981 0.00000 0.00000 0.00000 0.00000 1.00981 D38 3.12610 0.00000 0.00000 0.00000 0.00000 3.12609 D39 -1.04172 0.00000 0.00003 0.00001 0.00004 -1.04169 D40 1.09007 0.00000 0.00002 0.00001 0.00002 1.09009 D41 -3.13001 0.00000 0.00001 0.00001 0.00002 -3.13000 D42 3.12867 0.00000 0.00004 0.00001 0.00005 3.12872 D43 -1.02272 0.00000 0.00003 0.00000 0.00003 -1.02269 D44 1.04038 0.00000 0.00002 0.00001 0.00003 1.04041 D45 1.02413 0.00000 0.00004 0.00001 0.00005 1.02418 D46 -3.12726 0.00000 0.00003 0.00000 0.00004 -3.12723 D47 -1.06416 0.00000 0.00003 0.00000 0.00003 -1.06412 D48 -0.02905 0.00000 -0.00003 0.00001 -0.00001 -0.02906 D49 -3.13862 0.00000 0.00000 0.00001 0.00001 -3.13860 D50 2.04327 0.00000 -0.00004 0.00001 -0.00003 2.04324 D51 -1.06630 0.00000 -0.00001 0.00001 0.00000 -1.06630 D52 -2.13117 0.00000 -0.00004 0.00001 -0.00003 -2.13120 D53 1.04245 0.00000 -0.00001 0.00001 0.00000 1.04245 D54 1.00681 0.00000 -0.00003 0.00001 -0.00002 1.00678 D55 3.10334 0.00000 -0.00002 0.00001 -0.00001 3.10333 D56 -1.08920 0.00000 -0.00002 0.00001 -0.00001 -1.08921 D57 -1.13179 0.00000 -0.00001 0.00001 0.00000 -1.13180 D58 0.96474 0.00000 0.00000 0.00001 0.00001 0.96475 D59 3.05539 0.00000 0.00000 0.00001 0.00001 3.05540 D60 3.08475 0.00000 -0.00002 0.00001 -0.00001 3.08474 D61 -1.10190 0.00000 -0.00001 0.00001 0.00000 -1.10190 D62 0.98875 0.00000 -0.00001 0.00001 0.00000 0.98875 D63 2.36966 0.00000 -0.00005 -0.00002 -0.00007 2.36959 D64 -0.78743 0.00000 -0.00003 -0.00001 -0.00004 -0.78747 D65 -1.76466 0.00000 -0.00006 -0.00002 -0.00008 -1.76474 D66 1.36143 0.00000 -0.00003 -0.00001 -0.00005 1.36138 D67 0.30963 0.00000 -0.00004 -0.00002 -0.00006 0.30957 D68 -2.84746 0.00000 -0.00002 -0.00001 -0.00004 -2.84750 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01466 D70 3.13766 0.00000 0.00002 -0.00001 0.00001 3.13767 D71 3.10434 0.00000 0.00002 0.00000 0.00002 3.10436 D72 -0.02653 0.00000 0.00004 0.00000 0.00004 -0.02649 D73 2.83211 0.00000 -0.00006 0.00001 -0.00005 2.83206 D74 -0.30731 0.00000 -0.00007 0.00001 -0.00006 -0.30736 D75 -0.32070 0.00000 -0.00008 0.00002 -0.00006 -0.32076 D76 2.82307 0.00000 -0.00009 0.00002 -0.00007 2.82299 D77 3.13250 0.00000 -0.00005 0.00000 -0.00005 3.13245 D78 -0.02771 0.00000 -0.00006 0.00000 -0.00006 -0.02777 D79 -0.01125 0.00000 -0.00003 -0.00001 -0.00004 -0.01129 D80 3.11172 0.00000 -0.00005 0.00000 -0.00005 3.11167 D81 -3.13614 0.00000 0.00004 0.00000 0.00004 -3.13609 D82 -0.00097 0.00000 0.00005 0.00000 0.00005 -0.00092 D83 0.00759 0.00000 0.00003 0.00000 0.00003 0.00762 D84 -3.14043 0.00000 0.00004 0.00001 0.00004 -3.14039 D85 0.00727 0.00000 0.00001 0.00001 0.00001 0.00728 D86 3.13917 0.00000 0.00001 0.00000 0.00001 3.13919 D87 -3.11596 0.00000 0.00002 0.00000 0.00002 -3.11594 D88 0.01595 0.00000 0.00002 0.00000 0.00002 0.01597 D89 3.13806 0.00000 0.00003 0.00000 0.00004 3.13809 D90 0.00046 0.00000 0.00002 0.00000 0.00002 0.00048 D91 0.00613 0.00000 0.00003 0.00001 0.00003 0.00617 D92 -3.13146 0.00000 0.00002 0.00000 0.00002 -3.13144 D93 3.14152 0.00000 -0.00003 -0.00001 -0.00004 3.14148 D94 0.00305 0.00000 -0.00004 -0.00001 -0.00005 0.00300 D95 -0.00407 0.00000 -0.00002 0.00000 -0.00003 -0.00410 D96 3.14064 0.00000 -0.00003 0.00000 -0.00004 3.14060 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13515 0.00000 -0.00001 0.00000 -0.00001 -3.13516 D99 3.13845 0.00000 0.00001 0.00000 0.00001 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10957 0.00000 0.00002 0.00000 0.00002 -3.10955 D102 0.02703 0.00000 0.00002 0.00000 0.00002 0.02705 D103 0.00172 0.00000 -0.00001 0.00000 0.00000 0.00171 D104 3.13832 0.00000 -0.00001 0.00000 -0.00001 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10858 0.00000 -0.00001 0.00000 -0.00001 3.10857 D107 -3.13283 0.00000 0.00003 0.00000 0.00003 -3.13280 D108 -0.00195 0.00000 0.00002 0.00000 0.00002 -0.00193 D109 3.13926 0.00000 -0.00001 0.00000 -0.00001 3.13924 D110 -0.00037 0.00000 -0.00001 0.00000 -0.00001 -0.00038 D111 0.00270 0.00000 -0.00001 0.00000 -0.00001 0.00269 D112 -3.13693 0.00000 -0.00001 0.00000 -0.00001 -3.13694 D113 -3.14048 0.00000 0.00002 0.00000 0.00002 -3.14047 D114 0.00051 0.00000 0.00002 0.00000 0.00002 0.00053 D115 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00085 D116 3.14013 0.00000 0.00002 0.00000 0.00002 3.14015 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 -0.00001 0.00000 -0.00001 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00017 D121 3.13182 0.00000 -0.00002 0.00000 -0.00002 3.13180 D122 0.00076 0.00000 -0.00001 0.00000 -0.00002 0.00074 D123 -0.00870 0.00000 -0.00003 0.00000 -0.00002 -0.00872 D124 -3.13976 0.00000 -0.00001 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000606 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-1.103682D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992870 7.927249 6.676610 2 9 0 -2.008219 10.811980 2.835809 3 9 0 2.410613 9.471191 -0.001291 4 8 0 1.072970 8.393582 4.469771 5 7 0 1.117565 11.168644 5.085061 6 7 0 2.150439 10.905424 5.917341 7 7 0 2.702114 12.547856 4.464197 8 7 0 -0.511189 7.358210 6.485993 9 7 0 3.789603 4.282782 11.979370 10 6 0 3.071526 11.757029 5.506412 11 6 0 1.466713 12.143122 4.227424 12 6 0 -0.104996 10.395903 5.144849 13 6 0 -0.064657 9.168950 4.192741 14 6 0 -1.365129 8.318994 4.371646 15 6 0 -1.373248 7.103715 3.433117 16 6 0 -1.499129 7.858961 5.799880 17 6 0 -2.209187 7.235602 8.040146 18 6 0 -0.890798 7.007277 7.765113 19 6 0 2.997897 4.745138 11.268994 20 6 0 0.109873 6.429486 8.681371 21 6 0 -0.108321 6.399044 10.064151 22 6 0 0.832865 5.844375 10.916441 23 6 0 2.017667 5.317018 10.389956 24 6 0 2.251549 5.349808 9.010922 25 6 0 1.300923 5.903297 8.167527 26 6 0 0.061698 9.652650 2.750725 27 6 0 1.187174 9.326279 1.996216 28 6 0 1.312070 9.800863 0.700727 29 6 0 0.351345 10.601347 0.105446 30 6 0 -0.777146 10.933141 0.846810 31 6 0 -0.900400 10.457890 2.141114 32 1 0 4.041866 11.814015 5.979026 33 1 0 0.798926 12.522160 3.467273 34 1 0 0.906312 7.948045 5.319908 35 1 0 -2.219952 8.956324 4.135326 36 1 0 -2.757668 7.021922 8.945363 37 1 0 -1.011575 6.826193 10.485604 38 1 0 0.658264 5.826261 11.985998 39 1 0 3.170437 4.941482 8.606039 40 1 0 1.475885 5.925067 7.098398 41 1 0 1.960845 8.706594 2.429064 42 1 0 0.483647 10.955192 -0.909703 43 1 0 -1.560773 11.556298 0.432876 44 1 0 -0.945939 11.045308 4.899821 45 1 0 -0.211071 10.061040 6.177042 46 1 0 -0.493676 6.482372 3.614208 47 1 0 -2.269511 6.501841 3.599597 48 1 0 -1.364691 7.426084 2.389529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903363 0.000000 3 F 8.727872 5.419680 0.000000 4 O 4.649587 4.244080 4.789669 0.000000 5 N 5.471320 3.867411 5.515822 2.842805 0.000000 6 N 5.991631 5.176776 6.095484 3.092855 1.352333 7 N 7.660131 5.277514 5.430601 4.462301 2.190546 8 N 2.553209 5.243422 7.422026 2.765268 4.374341 9 N 9.348975 12.643175 13.128497 8.981806 10.103780 10 C 7.267288 5.816275 5.999721 4.047423 2.083674 11 C 6.607569 3.972869 5.090403 3.777939 1.344267 12 C 4.096384 3.021100 5.802253 2.419220 1.447535 13 C 4.035573 2.884138 4.879367 1.404328 2.488505 14 C 2.848836 2.997890 5.891210 2.441212 3.846197 15 C 3.717745 3.809356 5.631847 2.953369 5.045464 16 C 1.733372 4.214880 7.179064 2.944606 4.279259 17 C 1.718070 6.317911 9.539660 4.986085 5.938739 18 C 2.539663 6.326329 8.791315 4.078910 5.341645 19 C 8.191770 11.531972 12.235187 7.952730 9.112524 20 C 3.986147 7.606784 9.483353 4.745819 6.033946 21 C 4.704408 8.679432 10.821101 6.055635 7.003086 22 C 6.078714 9.901791 11.612061 6.936545 7.901511 23 C 6.760749 10.171898 11.197749 6.738419 7.949442 24 C 6.292546 9.279707 9.911159 5.592464 7.110355 25 C 4.975527 7.966983 8.982810 4.463953 6.104023 26 C 5.264976 2.373994 3.622695 2.358610 2.976947 27 C 6.429319 3.622536 2.346878 2.646024 3.597236 28 C 7.599612 4.074954 1.344735 4.030298 4.596850 29 C 7.843135 3.614801 2.351432 4.943915 5.070057 30 C 6.923250 2.342293 3.608100 4.795638 4.648458 31 C 5.599402 1.354713 4.065253 3.684861 3.639255 32 H 8.067284 6.891112 6.626765 4.774050 3.125254 33 H 6.766888 3.347167 4.892534 4.257378 2.133254 34 H 4.128521 4.781984 5.735683 0.974172 3.236053 35 H 2.848600 2.275310 6.230476 3.357361 4.115261 36 H 2.454013 7.228615 10.618506 6.048650 6.864013 37 H 4.432413 8.683269 11.343825 6.556850 7.249551 38 H 6.777502 10.756091 12.651141 7.953414 8.739276 39 H 7.115044 9.725060 9.756113 5.781442 7.442387 40 H 4.914916 7.361425 7.990889 3.628441 5.628234 41 H 6.571782 4.511271 2.587185 2.247395 3.718485 42 H 8.877317 4.500974 2.596280 5.987311 6.031965 43 H 7.362412 2.555054 4.506449 5.765059 5.382062 44 H 4.131489 2.333030 6.145338 3.360445 2.075469 45 H 3.541332 3.867492 6.737430 2.709973 2.045601 46 H 4.208556 4.652446 5.517225 2.615166 5.169202 47 H 3.467426 4.385082 6.609614 3.938027 5.954656 48 H 4.613155 3.475282 4.914408 3.347484 5.237770 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471058 6.430039 0.000000 9 N 9.126579 11.223720 7.624452 0.000000 10 C 1.320036 1.359443 5.757173 9.913586 0.000000 11 C 2.203451 1.321396 5.648771 11.281552 2.088134 12 C 2.437898 3.601951 3.345331 9.962371 3.474721 13 C 3.300945 4.375582 2.955870 9.968026 4.273117 14 C 4.630120 5.868075 2.474426 10.036918 5.726403 15 C 5.748106 6.878253 3.182446 10.375506 6.760761 16 C 4.755427 6.435855 1.302892 8.885147 6.014312 17 C 6.081138 8.070212 2.305129 7.760291 7.399260 18 C 5.278157 7.382620 1.379640 6.862142 6.584975 19 C 8.204115 10.357372 6.482201 1.159830 9.076309 20 C 5.642498 7.870115 2.463317 5.387537 6.872733 21 C 6.527288 8.778719 3.726327 4.831195 7.719612 22 C 7.234723 9.490110 4.871042 3.508660 8.321027 23 C 7.159064 9.373799 5.079617 2.595311 8.150667 24 C 6.359665 8.525703 4.247548 3.509393 7.348907 25 C 5.550342 7.734866 2.868463 4.832157 6.669539 26 C 3.994965 4.276681 4.420959 11.309316 4.591436 27 C 4.335527 4.331804 5.188047 11.483590 4.666990 28 C 5.397775 4.862293 6.539123 12.798248 5.478766 29 C 6.091578 5.321064 7.209249 13.882937 6.156737 30 C 5.855068 5.272385 6.682159 13.748322 6.099423 31 C 4.875223 4.768939 5.351399 12.526746 5.365556 32 H 2.099247 2.151317 6.390737 9.632612 1.080819 33 H 3.231603 2.148637 6.123353 12.218318 3.147733 34 H 3.263567 5.011527 1.927944 8.129941 4.385350 35 H 5.106358 6.101966 3.316545 10.930955 6.141952 36 H 6.952699 8.968055 3.347874 7.718474 8.259972 37 H 6.892568 9.098695 4.065749 5.634855 8.110316 38 H 8.053141 10.292456 5.827911 3.491082 9.109495 39 H 6.621035 8.673587 4.887693 3.492364 7.487934 40 H 5.162739 7.232149 2.525352 5.645730 6.252381 41 H 4.127818 4.409823 4.938397 10.682828 4.473124 42 H 7.027746 6.028016 8.283978 14.885516 6.964667 43 H 6.654028 5.950373 7.440819 14.657833 6.873082 44 H 3.262280 3.969345 4.037282 10.875529 4.124866 45 H 2.521341 4.195800 2.736935 9.113762 3.755206 46 H 5.644392 6.908375 3.002424 9.651974 6.641770 47 H 6.655782 7.875206 3.486594 10.576278 7.731728 48 H 6.075146 6.861172 4.184983 11.331908 6.939169 11 12 13 14 15 11 C 0.000000 12 C 2.522838 0.000000 13 C 3.345445 1.553561 0.000000 14 C 4.760681 2.549378 1.563860 0.000000 15 C 5.838829 3.921350 2.560201 1.535514 0.000000 16 C 5.442690 2.967954 2.521245 1.506466 2.487531 17 C 7.220308 4.774712 4.810339 3.917150 4.684111 18 C 6.667084 4.355004 4.256428 3.668952 4.359844 19 C 10.327555 8.891808 8.889471 8.909649 9.277432 20 C 7.370501 5.318423 5.261455 4.931491 5.495306 21 C 8.339217 6.338330 6.492128 6.137620 6.787282 22 C 9.209719 7.409944 7.554235 7.334116 7.902721 23 C 9.212820 7.603416 7.588078 7.528295 7.942807 24 C 8.345474 6.779595 6.570047 6.589332 6.879479 25 C 7.381553 5.594346 5.322426 5.229927 5.568377 26 C 3.218254 2.512378 1.526219 2.538081 3.003630 27 C 3.604308 3.567588 2.533093 3.629261 3.682423 28 C 4.236471 4.702378 3.806423 4.779013 4.685242 29 C 4.540024 5.064191 4.350954 5.133797 5.126504 30 C 4.234090 4.383326 3.849061 4.427635 4.659273 31 C 3.577139 3.107882 2.563008 3.125079 3.625375 32 H 3.131746 4.461318 5.201030 6.635844 7.615249 33 H 1.080481 2.855224 3.537810 4.813276 5.837727 34 H 4.371069 2.654317 1.924550 2.489226 3.077217 35 H 4.873978 2.750375 2.166519 1.092136 2.154568 36 H 8.144387 5.732742 5.869365 4.953833 5.684027 37 H 8.577672 6.487556 6.781245 6.303487 7.067205 38 H 10.037520 8.262296 8.510643 8.263547 8.883170 39 H 8.598754 7.242860 6.914804 7.064633 7.216609 40 H 6.848853 5.128735 4.619403 4.608408 4.789682 41 H 3.909986 3.807486 2.725250 3.871170 3.833212 42 H 5.363551 6.108756 5.433805 6.185479 6.094425 43 H 4.889645 5.066408 4.698338 5.102188 5.372347 44 H 2.734629 1.090390 2.190283 2.808466 4.227288 45 H 3.309235 1.090325 2.180530 2.761527 4.198279 46 H 6.021898 4.220150 2.781449 2.169406 1.092020 47 H 6.795409 4.715575 3.510935 2.171637 1.092362 48 H 5.800444 4.242457 2.824755 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735008 6.613743 5.702316 0.000000 20 C 3.596564 2.537525 1.474691 4.227707 0.000000 21 C 4.716960 3.034808 2.503556 3.719630 1.400220 22 C 5.972934 4.411651 3.775476 2.453565 2.420870 23 C 6.316497 5.202775 4.266843 1.435481 2.792226 24 C 5.538432 4.939310 3.764783 2.453885 2.420967 25 C 4.155799 3.756612 2.486836 3.720236 1.399825 26 C 3.866633 6.243157 5.748855 10.259914 6.750086 27 C 4.882326 7.241221 6.555602 10.499999 7.365003 28 C 6.138011 8.535038 7.909633 11.835989 8.746549 29 C 6.585705 8.991330 8.551652 12.881157 9.539874 30 C 5.874074 8.213807 7.955391 12.695049 9.080201 31 C 4.527635 6.847966 6.598196 11.452094 7.747493 32 H 6.810078 8.017839 7.115195 8.890593 7.194190 33 H 5.698030 7.609705 7.193089 11.233183 8.048744 34 H 2.454477 4.196856 3.177054 7.072833 3.773561 35 H 2.120031 4.267156 4.329063 9.790263 5.699080 36 H 3.489788 1.079773 2.208711 6.611318 2.939977 37 H 4.822896 2.753571 2.729185 4.584796 2.161083 38 H 6.859612 5.077231 4.648684 2.675220 3.403701 39 H 6.179892 5.875676 4.633390 2.675752 3.403951 40 H 3.778466 4.022952 2.686425 4.593759 2.150867 41 H 4.904315 7.144034 6.284343 9.742329 6.906711 42 H 7.650918 10.059150 9.629515 13.899888 10.611805 43 H 6.517579 8.772651 8.654719 13.586568 9.854589 44 H 3.356923 5.096205 4.951629 9.788378 6.059758 45 H 2.578855 3.930232 3.508485 8.030209 4.422991 46 H 2.771840 4.806169 4.202766 8.590973 5.103254 47 H 2.697500 4.501168 4.416767 9.468434 5.611695 48 H 3.440342 5.716548 5.412659 10.250099 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407620 1.386129 0.000000 26 C 8.006313 9.043040 8.998965 7.905691 6.703363 27 C 8.679780 9.582254 9.339098 8.133346 7.057962 28 C 10.062980 10.965593 10.699714 9.473850 8.422840 29 C 10.818800 11.821093 11.682119 10.511752 9.379260 30 C 10.293917 11.396716 11.420309 10.344048 9.121985 31 C 8.937345 10.064546 10.148255 9.122584 7.868151 32 H 7.951993 8.385246 8.109541 7.360951 6.873056 33 H 9.046239 10.004202 10.065930 9.180675 8.133495 34 H 5.092810 5.979297 5.819175 4.709998 3.527838 35 H 6.793352 8.061478 8.385843 7.534767 6.162482 36 H 2.942566 4.261887 5.272321 5.281336 4.281181 37 H 1.084411 2.133435 3.385715 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156910 1.083981 2.147665 40 H 3.395593 3.872652 3.390811 2.142504 1.083569 41 H 8.240193 9.027746 8.652645 7.394145 6.420587 42 H 11.896822 12.887982 12.721027 11.531028 10.420446 43 H 11.021267 12.176235 12.283212 11.253319 9.998527 44 H 6.997119 8.149452 8.469820 7.717759 6.493579 45 H 5.341384 6.428994 6.724705 6.024208 4.851287 46 H 6.461981 7.449118 7.319539 6.159828 4.928349 47 H 6.817020 7.974534 8.117430 7.144899 5.828570 48 H 7.844303 8.946467 8.938419 7.825021 6.542907 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384965 0.000000 30 C 2.442992 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378971 2.720555 2.394031 1.384297 32 H 5.561939 5.495531 6.274154 7.041978 7.094960 33 H 3.048120 3.539548 3.914403 3.897657 3.446131 34 H 3.196835 3.609064 4.993436 5.876956 5.635019 35 H 2.758246 4.039947 4.998489 5.055452 4.099248 36 H 7.296787 8.316399 9.605171 10.031071 9.209054 37 H 8.304766 9.118916 10.487697 11.129106 10.479901 38 H 10.014361 10.598378 11.982582 12.807934 12.337834 39 H 8.132900 8.176157 9.463671 10.594406 10.568304 40 H 5.898903 6.138718 7.481900 8.487259 8.321016 41 H 2.145983 1.081634 2.146038 3.402907 3.867510 42 H 3.908118 3.404802 2.147614 1.083161 2.162273 43 H 3.410090 3.868880 3.377355 2.162253 1.083391 44 H 2.751989 3.992011 4.927437 4.986589 4.058075 45 H 3.461335 4.469258 5.690138 6.121480 5.430689 46 H 3.332372 3.678446 4.770898 5.476443 5.248637 47 H 4.010326 4.743095 5.666984 5.990319 5.425994 48 H 2.668828 3.205847 3.956851 4.271312 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402705 0.000000 33 H 2.984564 4.162575 0.000000 34 H 4.434891 5.021141 4.936225 0.000000 35 H 2.823615 7.125727 4.719652 3.491903 0.000000 36 H 7.845581 8.831589 8.538821 5.237020 5.212246 37 H 9.101214 8.409808 9.218402 5.623278 6.806149 38 H 10.991050 9.131576 10.836214 7.000018 8.928297 39 H 9.423255 7.408934 9.460321 4.996433 8.072331 40 H 7.125158 6.520503 7.560753 2.753158 5.623836 41 H 3.366997 5.156447 4.121466 3.169293 4.522473 42 H 3.386794 7.800839 4.659690 6.930342 6.062775 43 H 2.135572 7.887697 3.963412 6.556606 4.571927 44 H 2.820922 5.160793 2.697747 3.633228 2.563478 45 H 4.113561 4.604303 3.797375 2.539286 3.069952 46 H 4.259128 7.388499 6.178305 2.649071 3.061377 47 H 4.433053 8.585705 6.758480 3.890607 2.512757 48 H 3.077194 7.833854 5.640280 3.743931 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.336555 0.000000 38 H 4.726908 2.457521 0.000000 39 H 6.291724 4.957229 4.303251 0.000000 40 H 4.747351 4.297982 4.956501 2.472231 0.000000 41 H 8.219771 8.790849 10.066183 7.334454 5.456626 42 H 11.095002 12.212180 13.879321 11.572939 9.508753 43 H 9.718825 11.123527 13.085568 11.529993 9.239115 44 H 5.986353 7.000444 8.945716 8.242409 6.075841 45 H 4.835804 5.446902 7.241068 6.598826 4.560810 46 H 5.817043 6.899458 8.476103 6.381101 4.040958 47 H 5.393143 7.007474 8.908423 7.555939 5.157738 48 H 6.714365 8.125945 9.937002 8.086138 5.700471 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474775 5.983511 4.537921 0.000000 45 H 4.538622 7.176636 6.087112 1.772035 0.000000 46 H 3.518011 6.436385 6.083116 4.762114 4.410765 47 H 4.911923 6.909848 6.006494 4.907700 4.852658 48 H 3.563769 5.172609 4.574452 4.424443 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319500 0.0729771 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 3126.4909653144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4485096467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000026 0.000048 -0.000075 Rot= 1.000000 -0.000002 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3523 705. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000168 0.000001416 0.000001228 2 9 0.000000138 0.000001999 0.000001152 3 9 -0.000001669 -0.000000392 -0.000000505 4 8 -0.000000349 -0.000000731 0.000000348 5 7 0.000001844 -0.000000862 0.000001285 6 7 0.000001435 -0.000001257 -0.000000894 7 7 0.000003427 -0.000000504 -0.000000314 8 7 0.000000101 0.000000434 0.000000301 9 7 0.000000202 -0.000003240 -0.000001660 10 6 0.000001568 -0.000001995 -0.000000934 11 6 0.000001235 -0.000000927 0.000000403 12 6 0.000001217 0.000000811 -0.000000039 13 6 -0.000000357 0.000000751 -0.000000219 14 6 -0.000000502 0.000000643 0.000000917 15 6 -0.000001602 0.000001320 0.000000511 16 6 -0.000000388 0.000001300 0.000000775 17 6 0.000000124 0.000001636 0.000000746 18 6 -0.000000020 0.000000398 0.000000420 19 6 -0.000001088 -0.000001754 -0.000002761 20 6 -0.000000079 -0.000000360 -0.000000299 21 6 0.000000123 -0.000000531 -0.000000340 22 6 0.000000837 -0.000001006 -0.000000637 23 6 0.000000566 -0.000002590 0.000000136 24 6 -0.000000692 -0.000001413 -0.000001452 25 6 -0.000000390 -0.000000905 -0.000000837 26 6 -0.000000329 0.000000883 0.000000368 27 6 -0.000000539 0.000000247 -0.000000104 28 6 -0.000001427 0.000000184 -0.000000560 29 6 -0.000000600 0.000000535 0.000000523 30 6 -0.000000118 0.000001558 0.000000545 31 6 0.000000083 0.000000815 0.000000731 32 1 0.000002012 -0.000002116 -0.000000893 33 1 0.000001587 0.000000241 -0.000000052 34 1 -0.000000246 -0.000000491 -0.000000285 35 1 -0.000000178 0.000001843 0.000001097 36 1 0.000000478 0.000001449 0.000000642 37 1 0.000000930 0.000000006 0.000000326 38 1 0.000000661 -0.000001207 -0.000000536 39 1 -0.000000993 -0.000002442 -0.000001791 40 1 -0.000001077 -0.000001047 -0.000000727 41 1 -0.000001176 -0.000000496 -0.000000698 42 1 -0.000000904 0.000000856 0.000000412 43 1 -0.000000115 0.000001977 0.000001179 44 1 0.000001367 0.000000885 0.000000843 45 1 0.000001018 -0.000000160 0.000000650 46 1 -0.000002162 0.000000877 -0.000000112 47 1 -0.000001899 0.000001968 0.000000730 48 1 -0.000001885 0.000001394 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003427 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001242 RMS 0.000000199 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 DE= -1.13D-09 DEPred=-1.10D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00053 0.00193 0.00365 0.00422 0.00640 Eigenvalues --- 0.00842 0.00894 0.01065 0.01393 0.01595 Eigenvalues --- 0.01605 0.01659 0.01758 0.01844 0.01888 Eigenvalues --- 0.01904 0.02010 0.02082 0.02137 0.02161 Eigenvalues --- 0.02173 0.02216 0.02239 0.02282 0.02297 Eigenvalues --- 0.02427 0.02521 0.02608 0.02697 0.02820 Eigenvalues --- 0.03196 0.03251 0.03624 0.04116 0.04252 Eigenvalues --- 0.04753 0.04856 0.05097 0.05374 0.05417 Eigenvalues --- 0.05542 0.05598 0.06143 0.06710 0.07267 Eigenvalues --- 0.07351 0.07777 0.08309 0.08762 0.10465 Eigenvalues --- 0.11399 0.12605 0.13425 0.13812 0.14039 Eigenvalues --- 0.14279 0.14578 0.14836 0.15091 0.15169 Eigenvalues --- 0.15495 0.15622 0.15862 0.16133 0.16336 Eigenvalues --- 0.16722 0.17241 0.17617 0.19010 0.19764 Eigenvalues --- 0.20408 0.20511 0.20770 0.21649 0.21817 Eigenvalues --- 0.22689 0.22762 0.23022 0.23310 0.23647 Eigenvalues --- 0.24028 0.24747 0.25534 0.26547 0.27032 Eigenvalues --- 0.27818 0.27943 0.28743 0.29469 0.30048 Eigenvalues --- 0.30664 0.31489 0.31898 0.32894 0.33422 Eigenvalues --- 0.33876 0.34101 0.34460 0.34816 0.34912 Eigenvalues --- 0.35006 0.35206 0.35236 0.35464 0.35605 Eigenvalues --- 0.35672 0.35790 0.36113 0.36157 0.36568 Eigenvalues --- 0.36959 0.37458 0.37900 0.38981 0.39352 Eigenvalues --- 0.40356 0.40872 0.41483 0.42367 0.43671 Eigenvalues --- 0.44179 0.44815 0.45358 0.45933 0.46590 Eigenvalues --- 0.47588 0.48461 0.48730 0.49849 0.50015 Eigenvalues --- 0.50522 0.50961 0.52203 0.52926 0.58952 Eigenvalues --- 0.61608 0.63424 1.26814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 230 229 228 227 226 RFO step: Lambda=-2.16312995D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01846 0.01101 0.49686 0.19707 0.27660 Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71267 0.00000 0.00000 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00001 0.00001 2.11268 A5 2.25583 0.00000 0.00000 -0.00001 -0.00001 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 -0.00001 -0.00001 1.90090 A17 1.86003 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 -0.00001 -0.00001 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 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0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.881518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992868 7.927247 6.676614 2 9 0 -2.008224 10.811965 2.835784 3 9 0 2.410633 9.471179 -0.001280 4 8 0 1.072978 8.393594 4.469784 5 7 0 1.117563 11.168659 5.085063 6 7 0 2.150444 10.905440 5.917332 7 7 0 2.702100 12.547887 4.464198 8 7 0 -0.511184 7.358218 6.486005 9 7 0 3.789613 4.282786 11.979367 10 6 0 3.071524 11.757053 5.506403 11 6 0 1.466696 12.143150 4.227433 12 6 0 -0.104998 10.395918 5.144844 13 6 0 -0.064651 9.168960 4.192745 14 6 0 -1.365125 8.319007 4.371656 15 6 0 -1.373259 7.103732 3.433127 16 6 0 -1.499123 7.858971 5.799890 17 6 0 -2.209190 7.235591 8.040147 18 6 0 -0.890798 7.007277 7.765121 19 6 0 2.997904 4.745128 11.268985 20 6 0 0.109871 6.429477 8.681376 21 6 0 -0.108315 6.399037 10.064158 22 6 0 0.832875 5.844364 10.916442 23 6 0 2.017671 5.316999 10.389951 24 6 0 2.251541 5.349781 9.010915 25 6 0 1.300913 5.903274 8.167526 26 6 0 0.061707 9.652651 2.750725 27 6 0 1.187188 9.326283 1.996223 28 6 0 1.312083 9.800852 0.700729 29 6 0 0.351355 10.601322 0.105436 30 6 0 -0.777140 10.933118 0.846791 31 6 0 -0.900395 10.457879 2.141100 32 1 0 4.041864 11.814043 5.979014 33 1 0 0.798902 12.522187 3.467288 34 1 0 0.906316 7.948056 5.319920 35 1 0 -2.219948 8.956342 4.135344 36 1 0 -2.757679 7.021901 8.945356 37 1 0 -1.011563 6.826191 10.485619 38 1 0 0.658276 5.826251 11.986000 39 1 0 3.170419 4.941440 8.606024 40 1 0 1.475866 5.925038 7.098395 41 1 0 1.960858 8.706602 2.429076 42 1 0 0.483658 10.955155 -0.909717 43 1 0 -1.560769 11.556266 0.432847 44 1 0 -0.945934 11.045326 4.899802 45 1 0 -0.211088 10.061059 6.177038 46 1 0 -0.493693 6.482380 3.614209 47 1 0 -2.269527 6.501867 3.599614 48 1 0 -1.364710 7.426104 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903376 0.000000 3 F 8.727876 5.419681 0.000000 4 O 4.649590 4.244088 4.789669 0.000000 5 N 5.471328 3.867432 5.515828 2.842805 0.000000 6 N 5.991644 5.176794 6.095472 3.092846 1.352332 7 N 7.660141 5.277529 5.430615 4.462310 2.190548 8 N 2.553210 5.243435 7.422027 2.765270 4.374347 9 N 9.348975 12.643188 13.128478 8.981798 10.103788 10 C 7.267300 5.816290 5.999714 4.047421 2.083674 11 C 6.607574 3.972885 5.090428 3.777951 1.344267 12 C 4.096395 3.021113 5.802253 2.419222 1.447535 13 C 4.035580 2.884144 4.879367 1.404330 2.488506 14 C 2.848833 2.997886 5.891216 2.441218 3.846194 15 C 3.717730 3.809330 5.631856 2.953385 5.045466 16 C 1.733373 4.214889 7.179066 2.944607 4.279259 17 C 1.718069 6.317929 9.539663 4.986090 5.938756 18 C 2.539663 6.326346 8.791317 4.078914 5.341660 19 C 8.191770 11.531986 12.235167 7.952721 9.112537 20 C 3.986148 7.606804 9.483353 4.745823 6.033967 21 C 4.704415 8.679457 10.821100 6.055637 7.003104 22 C 6.078721 9.901815 11.612053 6.936543 7.901529 23 C 6.760752 10.171918 11.197737 6.738417 7.949463 24 C 6.292545 9.279725 9.911150 5.592467 7.110385 25 C 4.975524 7.967001 8.982807 4.463960 6.104054 26 C 5.264983 2.373997 3.622695 2.358613 2.976952 27 C 6.429326 3.622537 2.346877 2.646026 3.597239 28 C 7.599619 4.074955 1.344735 4.030300 4.596860 29 C 7.843143 3.614801 2.351433 4.943919 5.070072 30 C 6.923262 2.342294 3.608100 4.795644 4.648476 31 C 5.599413 1.354713 4.065253 3.684867 3.639269 32 H 8.067297 6.891126 6.626752 4.774047 3.125253 33 H 6.766888 3.347179 4.892575 4.257393 2.133255 34 H 4.128521 4.781993 5.735682 0.974173 3.236058 35 H 2.848595 2.275307 6.230489 3.357364 4.115251 36 H 2.454008 7.228633 10.618508 6.048655 6.864034 37 H 4.432427 8.683300 11.343829 6.556854 7.249567 38 H 6.777508 10.756116 12.651133 7.953411 8.739291 39 H 7.115039 9.725075 9.756101 5.781445 7.442422 40 H 4.914908 7.361440 7.990889 3.628455 5.628273 41 H 6.571786 4.511273 2.587182 2.247397 3.718486 42 H 8.877324 4.500973 2.596281 5.987314 6.031982 43 H 7.362426 2.555055 4.506449 5.765065 5.382082 44 H 4.131516 2.333043 6.145331 3.360447 2.075463 45 H 3.541332 3.867498 6.737433 2.709978 2.045605 46 H 4.208544 4.652425 5.517227 2.615188 5.169213 47 H 3.467399 4.385050 6.609626 3.938042 5.954652 48 H 4.613139 3.475242 4.914424 3.347504 5.237771 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471066 6.430051 0.000000 9 N 9.126593 11.223741 7.624446 0.000000 10 C 1.320036 1.359443 5.757183 9.913606 0.000000 11 C 2.203451 1.321398 5.648781 11.281567 2.088134 12 C 2.437902 3.601950 3.345343 9.962384 3.474723 13 C 3.300941 4.375586 2.955878 9.968026 4.273116 14 C 4.630116 5.868076 2.474429 10.036916 5.726401 15 C 5.748108 6.878262 3.182452 10.375510 6.760767 16 C 4.755429 6.435859 1.302893 8.885143 6.014315 17 C 6.081163 8.070233 2.305129 7.760294 7.399285 18 C 5.278177 7.382640 1.379639 6.862141 6.584996 19 C 8.204134 10.357397 6.482194 1.159831 9.076335 20 C 5.642527 7.870145 2.463316 5.387535 6.872765 21 C 6.527314 8.778744 3.726327 4.831190 7.719640 22 C 7.234748 9.490136 4.871040 3.508652 8.321056 23 C 7.159093 9.373832 5.079614 2.595308 8.150702 24 C 6.359703 8.525748 4.247545 3.509395 7.348953 25 C 5.550381 7.734910 2.868461 4.832158 6.669585 26 C 3.994959 4.276687 4.420966 11.309313 4.591433 27 C 4.335516 4.331811 5.188052 11.483581 4.666983 28 C 5.397769 4.862309 6.539126 12.798237 5.478764 29 C 6.091580 5.321083 7.209254 13.882930 6.156742 30 C 5.855075 5.272402 6.682168 13.748324 6.099432 31 C 4.875229 4.768951 5.351409 12.526750 5.365562 32 H 2.099246 2.151316 6.390747 9.632638 1.080818 33 H 3.231603 2.148640 6.123361 12.218330 3.147735 34 H 3.263568 5.011541 1.927943 8.129935 4.385357 35 H 5.106348 6.101958 3.316546 10.930949 6.141942 36 H 6.952731 8.968081 3.347874 7.718485 8.260004 37 H 6.892591 9.098715 4.065753 5.634846 8.110338 38 H 8.053165 10.292479 5.827908 3.491074 9.109520 39 H 6.621081 8.673643 4.887689 3.492373 7.487991 40 H 5.162787 7.232204 2.525350 5.645733 6.252437 41 H 4.127804 4.409833 4.938400 10.682816 4.473116 42 H 7.027749 6.028038 8.283983 14.885508 6.964675 43 H 6.654040 5.950391 7.440830 14.657838 6.873094 44 H 3.262283 3.969331 4.037302 10.875551 4.124862 45 H 2.521360 4.195807 2.736945 9.113785 3.755221 46 H 5.644404 6.908397 3.002434 9.651984 6.641787 47 H 6.655781 7.875210 3.486598 10.576284 7.731730 48 H 6.075147 6.861182 4.184991 11.331915 6.939174 11 12 13 14 15 11 C 0.000000 12 C 2.522832 0.000000 13 C 3.345450 1.553560 0.000000 14 C 4.760681 2.549373 1.563861 0.000000 15 C 5.838836 3.921346 2.560203 1.535512 0.000000 16 C 5.442692 2.967958 2.521249 1.506466 2.487528 17 C 7.220322 4.774732 4.810349 3.917149 4.684101 18 C 6.667099 4.355023 4.256437 3.668954 4.359844 19 C 10.327573 8.891824 8.889471 8.909645 9.277432 20 C 7.370525 5.318447 5.261466 4.931493 5.495309 21 C 8.339235 6.338353 6.492139 6.137624 6.787286 22 C 9.209738 7.409966 7.554244 7.334118 7.902724 23 C 9.212846 7.603439 7.588084 7.528295 7.942810 24 C 8.345510 6.779623 6.570056 6.589332 6.879480 25 C 7.381589 5.594376 5.322438 5.229928 5.568377 26 C 3.218267 2.512377 1.526219 2.538085 3.003630 27 C 3.604326 3.567587 2.533093 3.629269 3.682433 28 C 4.236497 4.702380 3.806424 4.779019 4.685245 29 C 4.540053 5.064196 4.350956 5.133800 5.126496 30 C 4.234114 4.383334 3.849066 4.427639 4.659259 31 C 3.577157 3.107889 2.563012 3.125081 3.625360 32 H 3.131746 4.461320 5.201028 6.635843 7.615256 33 H 1.080482 2.855214 3.537817 4.813275 5.837731 34 H 4.371083 2.654324 1.924554 2.489228 3.077229 35 H 4.873969 2.750360 2.166519 1.092136 2.154566 36 H 8.144405 5.732765 5.869376 4.953829 5.684012 37 H 8.577687 6.487580 6.781259 6.303495 7.067213 38 H 10.037536 8.262316 8.510649 8.263548 8.883172 39 H 8.598800 7.242890 6.914813 7.064630 7.216605 40 H 6.848900 5.128769 4.619418 4.608408 4.789679 41 H 3.910006 3.807486 2.725251 3.871178 3.833230 42 H 5.363582 6.108762 5.433807 6.185482 6.094415 43 H 4.889669 5.066418 4.698343 5.102190 5.372327 44 H 2.734608 1.090390 2.190283 2.808466 4.227282 45 H 3.309233 1.090326 2.180529 2.761513 4.198271 46 H 6.021917 4.220155 2.781455 2.169405 1.092019 47 H 6.795410 4.715565 3.510935 2.171633 1.092362 48 H 5.800452 4.242450 2.824757 2.173952 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365989 0.000000 19 C 7.735002 6.613746 5.702314 0.000000 20 C 3.596564 2.537527 1.474692 4.227704 0.000000 21 C 4.716962 3.034818 2.503559 3.719626 1.400221 22 C 5.972935 4.411661 3.775479 2.453560 2.420870 23 C 6.316495 5.202781 4.266845 1.435477 2.792228 24 C 5.538429 4.939312 3.764783 2.453883 2.420969 25 C 4.155796 3.756610 2.486835 3.720233 1.399825 26 C 3.866638 6.243167 5.748864 10.259911 6.750095 27 C 4.882331 7.241228 6.555608 10.499989 7.365009 28 C 6.138015 8.535044 7.909638 11.835977 8.746554 29 C 6.585709 8.991339 8.551659 12.881151 9.539882 30 C 5.874082 8.213820 7.955403 12.695050 9.080214 31 C 4.527642 6.847980 6.598208 11.452097 7.747507 32 H 6.810082 8.017865 7.115218 8.890624 7.194225 33 H 5.698029 7.609714 7.193100 11.233198 8.048763 34 H 2.454474 4.196858 3.177057 7.072825 3.773564 35 H 2.120030 4.267151 4.329061 9.790256 5.699079 36 H 3.489786 1.079772 2.208713 6.611330 2.939983 37 H 4.822904 2.753589 2.729192 4.584791 2.161085 38 H 6.859612 5.077240 4.648686 2.675219 3.403700 39 H 6.179886 5.875674 4.633388 2.675754 3.403951 40 H 3.778461 4.022945 2.686422 4.593757 2.150867 41 H 4.904318 7.144039 6.284347 9.742316 6.906714 42 H 7.650922 10.059158 9.629522 13.899880 10.611812 43 H 6.517587 8.772667 8.654733 13.586573 9.854604 44 H 3.356939 5.096240 4.951660 9.788403 6.059793 45 H 2.578850 3.930249 3.508504 8.030235 4.423020 46 H 2.771840 4.806161 4.202770 8.590977 5.103261 47 H 2.697493 4.501147 4.416761 9.468433 5.611692 48 H 3.440340 5.716538 5.412660 10.250102 6.538721 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399660 0.000000 24 C 2.789119 2.426574 1.399110 0.000000 25 C 2.414315 2.789099 2.407620 1.386130 0.000000 26 C 8.006323 9.043046 8.998969 7.905697 6.703371 27 C 8.679785 9.582255 9.339096 8.133346 7.057967 28 C 10.062985 10.965593 10.699711 9.473848 8.422843 29 C 10.818809 11.821098 11.682120 10.511753 9.379264 30 C 10.293934 11.396730 11.420318 10.344056 9.121995 31 C 8.937362 10.064560 10.148266 9.122594 7.868163 32 H 7.952024 8.385278 8.109581 7.361003 6.873106 33 H 9.046254 10.004218 10.065953 9.180707 8.133527 34 H 5.092811 5.979295 5.819173 4.710000 3.527845 35 H 6.793352 8.061478 8.385841 7.534765 6.162480 36 H 2.942585 4.261907 5.272335 5.281342 4.281181 37 H 1.084411 2.133435 3.385716 3.873292 3.401893 38 H 2.146910 1.083867 2.157467 3.408321 3.872940 39 H 3.873092 3.408433 2.156912 1.083981 2.147664 40 H 3.395593 3.872651 3.390811 2.142504 1.083569 41 H 8.240195 9.027743 8.652639 7.394143 6.420590 42 H 11.896831 12.887987 12.721026 11.531027 10.420449 43 H 11.021287 12.176252 12.283224 11.253329 9.998539 44 H 6.997155 8.149486 8.469854 7.717793 6.493615 45 H 5.341411 6.429022 6.724738 6.024246 4.851326 46 H 6.461989 7.449125 7.319545 6.159832 4.928353 47 H 6.817019 7.974534 8.117429 7.144896 5.828565 48 H 7.844308 8.946472 8.938423 7.825025 6.542911 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825142 2.428872 1.384964 0.000000 30 C 2.442995 2.785983 2.380801 1.390394 0.000000 31 C 1.394875 2.378971 2.720554 2.394031 1.384298 32 H 5.561934 5.495520 6.274147 7.041978 7.094965 33 H 3.048139 3.539577 3.914444 3.897700 3.446165 34 H 3.196838 3.609067 4.993439 5.876959 5.635025 35 H 2.758254 4.039959 4.998502 5.055464 4.099259 36 H 7.296796 8.316405 9.605176 10.031078 9.209067 37 H 8.304780 9.118926 10.487708 11.129122 10.479924 38 H 10.014367 10.598378 11.982582 12.807939 12.337848 39 H 8.132904 8.176156 9.463667 10.594403 10.568308 40 H 5.898914 6.138727 7.481904 8.487263 8.321025 41 H 2.145983 1.081633 2.146037 3.402905 3.867510 42 H 3.908120 3.404801 2.147614 1.083161 2.162271 43 H 3.410093 3.868881 3.377354 2.162252 1.083391 44 H 2.751984 3.992003 4.927431 4.986586 4.058076 45 H 3.461334 4.469260 5.690143 6.121485 5.430694 46 H 3.332370 3.678453 4.770896 5.476429 5.248620 47 H 4.010325 4.743107 5.666989 5.990311 5.425978 48 H 2.668827 3.205864 3.956859 4.271302 3.876140 31 32 33 34 35 31 C 0.000000 32 H 6.402709 0.000000 33 H 2.984586 4.162576 0.000000 34 H 4.434898 5.021147 4.936240 0.000000 35 H 2.823622 7.125718 4.719640 3.491903 0.000000 36 H 7.845594 8.831625 8.538831 5.237023 5.212238 37 H 9.101237 8.409833 9.218413 5.623281 6.806154 38 H 10.991064 9.131605 10.836226 7.000014 8.928294 39 H 9.423262 7.409000 9.460361 4.996437 8.072327 40 H 7.125170 6.520563 7.560794 2.753173 5.623834 41 H 3.366998 5.156436 4.121494 3.169295 4.522484 42 H 3.386794 7.800842 4.659736 6.930345 6.062787 43 H 2.135574 7.887706 3.963443 6.556613 4.571937 44 H 2.820923 5.160789 2.697715 3.633237 2.563467 45 H 4.113564 4.604320 3.797364 2.539297 3.069924 46 H 4.259113 7.388518 6.178321 2.649091 3.061376 47 H 4.433036 8.585710 6.758477 3.890617 2.512749 48 H 3.077169 7.833861 5.640286 3.743946 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336586 0.000000 38 H 4.726928 2.457517 0.000000 39 H 6.291726 4.957231 4.303253 0.000000 40 H 4.747344 4.297984 4.956500 2.472230 0.000000 41 H 8.219776 8.790854 10.066178 7.334451 5.456635 42 H 11.095009 12.212196 13.879326 11.572934 9.508756 43 H 9.718841 11.123554 13.085587 11.529999 9.239124 44 H 5.986391 7.000483 8.945750 8.242443 6.075877 45 H 4.835824 5.446926 7.241094 6.598869 4.560854 46 H 5.817031 6.899469 8.476109 6.381100 4.040959 47 H 5.393115 7.007477 8.908421 7.555931 5.157730 48 H 6.714349 8.125954 9.937005 8.086139 5.700474 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518629 0.000000 44 H 4.474769 5.983509 4.537925 0.000000 45 H 4.538626 7.176642 6.087119 1.772036 0.000000 46 H 3.518028 6.436368 6.083093 4.762116 4.410772 47 H 4.911942 6.909838 6.006471 4.907689 4.852643 48 H 3.563796 5.172597 4.574420 4.424429 4.755943 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774571 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319490 0.0729769 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 3126.4886268390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4461712539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000029 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3277 3014. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3043 2473. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000156 0.000001493 0.000000551 2 9 0.000001009 0.000001929 0.000001072 3 9 -0.000002040 -0.000000357 -0.000000680 4 8 -0.000002048 -0.000000536 0.000000265 5 7 0.000001833 0.000000921 -0.000000300 6 7 0.000001599 -0.000002032 0.000000127 7 7 0.000001090 -0.000001038 -0.000000390 8 7 -0.000000624 0.000001133 -0.000000498 9 7 -0.000000963 -0.000002860 -0.000003112 10 6 0.000000929 -0.000001671 -0.000001169 11 6 0.000002987 -0.000001098 -0.000000185 12 6 0.000001711 0.000000844 0.000001070 13 6 -0.000000400 -0.000000022 0.000000435 14 6 0.000000625 0.000001355 0.000001031 15 6 -0.000002098 0.000001467 -0.000000226 16 6 -0.000000442 0.000001186 0.000001046 17 6 0.000000925 0.000001956 0.000000744 18 6 -0.000000354 -0.000000543 0.000000841 19 6 0.000001784 -0.000003333 0.000000542 20 6 0.000000037 -0.000000483 0.000000027 21 6 0.000000540 -0.000000539 -0.000000761 22 6 -0.000000643 -0.000000610 -0.000001007 23 6 -0.000000451 -0.000001822 -0.000001188 24 6 -0.000001491 -0.000001387 -0.000002341 25 6 -0.000000545 -0.000000805 -0.000000635 26 6 -0.000001351 0.000001333 -0.000000623 27 6 -0.000001292 -0.000000073 -0.000000134 28 6 -0.000000393 -0.000000073 0.000000004 29 6 -0.000000375 0.000000913 -0.000000395 30 6 -0.000000596 0.000000908 0.000002261 31 6 0.000000418 0.000000666 0.000000983 32 1 0.000002655 -0.000002297 -0.000000702 33 1 0.000002117 0.000000130 0.000000633 34 1 -0.000000255 0.000000063 -0.000000942 35 1 -0.000000156 0.000001921 0.000001011 36 1 0.000000638 0.000001244 0.000001588 37 1 0.000000911 0.000000019 -0.000000026 38 1 0.000001161 -0.000001161 -0.000000325 39 1 -0.000000651 -0.000002137 -0.000001516 40 1 -0.000000984 -0.000000951 -0.000000622 41 1 -0.000000757 -0.000000490 -0.000000392 42 1 -0.000000771 0.000000948 0.000000362 43 1 -0.000000216 0.000001990 0.000001208 44 1 0.000000948 0.000000443 0.000000911 45 1 0.000001238 0.000000211 0.000000340 46 1 -0.000001712 0.000000592 -0.000000062 47 1 -0.000001950 0.000001491 0.000000566 48 1 -0.000001750 0.000001161 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001680 RMS 0.000000376 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 DE= -1.50D-11 DEPred=-4.88D-11 R= 3.07D-01 Trust test= 3.07D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00163 0.00345 0.00364 0.00513 0.00752 Eigenvalues --- 0.00777 0.00907 0.01211 0.01467 0.01592 Eigenvalues --- 0.01638 0.01701 0.01787 0.01874 0.01901 Eigenvalues --- 0.02009 0.02036 0.02122 0.02143 0.02172 Eigenvalues --- 0.02187 0.02220 0.02253 0.02294 0.02309 Eigenvalues --- 0.02510 0.02566 0.02656 0.02675 0.02709 Eigenvalues --- 0.03187 0.03518 0.03846 0.04196 0.04607 Eigenvalues --- 0.04832 0.04909 0.05089 0.05380 0.05513 Eigenvalues --- 0.05658 0.06095 0.06398 0.06882 0.07352 Eigenvalues --- 0.07699 0.08155 0.08295 0.08805 0.10895 Eigenvalues --- 0.11668 0.12707 0.13671 0.14089 0.14148 Eigenvalues --- 0.14354 0.14884 0.15061 0.15129 0.15379 Eigenvalues --- 0.15594 0.15691 0.15898 0.16309 0.16602 Eigenvalues --- 0.16839 0.18006 0.18920 0.19227 0.20024 Eigenvalues --- 0.20560 0.20772 0.21125 0.21719 0.22045 Eigenvalues --- 0.22516 0.22996 0.23029 0.23420 0.23631 Eigenvalues --- 0.24169 0.25078 0.25777 0.26521 0.27178 Eigenvalues --- 0.27916 0.28386 0.28994 0.29708 0.30442 Eigenvalues --- 0.31241 0.32171 0.32497 0.33247 0.33629 Eigenvalues --- 0.33930 0.34307 0.34540 0.34749 0.34921 Eigenvalues --- 0.35051 0.35295 0.35328 0.35485 0.35538 Eigenvalues --- 0.35745 0.35872 0.36155 0.36262 0.36637 Eigenvalues --- 0.37317 0.37705 0.38061 0.38681 0.39723 Eigenvalues --- 0.40565 0.41447 0.42007 0.42205 0.43783 Eigenvalues --- 0.44058 0.45221 0.45814 0.46272 0.46627 Eigenvalues --- 0.47371 0.48613 0.49486 0.49960 0.50262 Eigenvalues --- 0.50473 0.51271 0.52668 0.54012 0.59048 Eigenvalues --- 0.62193 0.64849 1.27709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 231 230 229 228 227 RFO step: Lambda=-7.04937835D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07425 0.13548 0.01334 0.68348 0.09346 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.420360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992875 7.927236 6.676609 2 9 0 -2.008216 10.811977 2.835799 3 9 0 2.410625 9.471178 -0.001282 4 8 0 1.072970 8.393581 4.469781 5 7 0 1.117566 11.168653 5.085057 6 7 0 2.150447 10.905436 5.917328 7 7 0 2.702102 12.547881 4.464190 8 7 0 -0.511188 7.358222 6.486003 9 7 0 3.789616 4.282783 11.979356 10 6 0 3.071526 11.757050 5.506397 11 6 0 1.466701 12.143139 4.227423 12 6 0 -0.104993 10.395910 5.144848 13 6 0 -0.064655 9.168952 4.192746 14 6 0 -1.365128 8.319000 4.371653 15 6 0 -1.373257 7.103723 3.433123 16 6 0 -1.499129 7.858967 5.799887 17 6 0 -2.209192 7.235594 8.040147 18 6 0 -0.890801 7.007280 7.765120 19 6 0 2.997903 4.745133 11.268984 20 6 0 0.109870 6.429484 8.681374 21 6 0 -0.108321 6.399038 10.064154 22 6 0 0.832868 5.844368 10.916441 23 6 0 2.017668 5.317007 10.389951 24 6 0 2.251542 5.349796 9.010916 25 6 0 1.300915 5.903290 8.167525 26 6 0 0.061704 9.652648 2.750728 27 6 0 1.187183 9.326278 1.996224 28 6 0 1.312080 9.800853 0.700733 29 6 0 0.351356 10.601333 0.105445 30 6 0 -0.777137 10.933130 0.846804 31 6 0 -0.900393 10.457883 2.141110 32 1 0 4.041865 11.814044 5.979009 33 1 0 0.798909 12.522177 3.467276 34 1 0 0.906310 7.948048 5.319920 35 1 0 -2.219950 8.956335 4.135337 36 1 0 -2.757676 7.021904 8.945360 37 1 0 -1.011573 6.826187 10.485612 38 1 0 0.658270 5.826253 11.985999 39 1 0 3.170425 4.941463 8.606028 40 1 0 1.475872 5.925058 7.098396 41 1 0 1.960853 8.706595 2.429076 42 1 0 0.483661 10.955174 -0.909705 43 1 0 -1.560763 11.556286 0.432867 44 1 0 -0.945936 11.045313 4.899818 45 1 0 -0.211069 10.061047 6.177043 46 1 0 -0.493686 6.482378 3.614204 47 1 0 -2.269519 6.501850 3.599611 48 1 0 -1.364710 7.426092 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903377 0.000000 3 F 8.727875 5.419680 0.000000 4 O 4.649588 4.244083 4.789670 0.000000 5 N 5.471339 3.867414 5.515819 2.842811 0.000000 6 N 5.991657 5.176779 6.095468 3.092856 1.352332 7 N 7.660152 5.277511 5.430607 4.462321 2.190548 8 N 2.553209 5.243425 7.422024 2.765262 4.374343 9 N 9.348976 12.643174 13.128470 8.981789 10.103782 10 C 7.267312 5.816273 5.999711 4.047433 2.083674 11 C 6.607585 3.972866 5.090414 3.777955 1.344267 12 C 4.096402 3.021106 5.802251 2.419221 1.447535 13 C 4.035581 2.884140 4.879367 1.404329 2.488507 14 C 2.848835 2.997889 5.891212 2.441212 3.846198 15 C 3.717733 3.809345 5.631851 2.953375 5.045467 16 C 1.733372 4.214885 7.179064 2.944604 4.279264 17 C 1.718069 6.317922 9.539660 4.986084 5.938757 18 C 2.539663 6.326337 8.791314 4.078907 5.341657 19 C 8.191770 11.531974 12.235166 7.952716 9.112532 20 C 3.986147 7.606792 9.483348 4.745815 6.033960 21 C 4.704413 8.679444 10.821097 6.055631 7.003102 22 C 6.078719 9.901801 11.612051 6.936538 7.901526 23 C 6.760750 10.171905 11.197735 6.738410 7.949456 24 C 6.292542 9.279710 9.911145 5.592455 7.110370 25 C 4.975522 7.966986 8.982800 4.463947 6.104038 26 C 5.264983 2.373995 3.622695 2.358612 2.976946 27 C 6.429324 3.622536 2.346878 2.646026 3.597232 28 C 7.599617 4.074954 1.344734 4.030300 4.596848 29 C 7.843142 3.614801 2.351431 4.943918 5.070055 30 C 6.923260 2.342293 3.608099 4.795640 4.648457 31 C 5.599412 1.354713 4.065252 3.684863 3.639255 32 H 8.067311 6.891110 6.626752 4.774062 3.125253 33 H 6.766899 3.347163 4.892557 4.257396 2.133256 34 H 4.128520 4.781988 5.735685 0.974172 3.236061 35 H 2.848600 2.275310 6.230482 3.357360 4.115256 36 H 2.454012 7.228629 10.618506 6.048649 6.864035 37 H 4.432423 8.683286 11.343825 6.556849 7.249569 38 H 6.777507 10.756103 12.651131 7.953407 8.739290 39 H 7.115038 9.725060 9.756095 5.781433 7.442403 40 H 4.914908 7.361425 7.990880 3.628437 5.628251 41 H 6.571785 4.511271 2.587184 2.247397 3.718481 42 H 8.877324 4.500973 2.596279 5.987313 6.031963 43 H 7.362423 2.555053 4.506449 5.765061 5.382061 44 H 4.131507 2.333037 6.145338 3.360446 2.075468 45 H 3.541351 3.867498 6.737427 2.709971 2.045604 46 H 4.208549 4.652434 5.517217 2.615172 5.169209 47 H 3.467403 4.385074 6.609621 3.938030 5.954657 48 H 4.613141 3.475265 4.914421 3.347499 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471065 6.430048 0.000000 9 N 9.126587 11.223736 7.624445 0.000000 10 C 1.320036 1.359442 5.757183 9.913603 0.000000 11 C 2.203451 1.321397 5.648775 11.281560 2.088133 12 C 2.437899 3.601952 3.345331 9.962369 3.474722 13 C 3.300945 4.375589 2.955870 9.968016 4.273120 14 C 4.630122 5.868080 2.474426 10.036911 5.726406 15 C 5.748111 6.878263 3.182454 10.375503 6.760770 16 C 4.755436 6.435864 1.302892 8.885142 6.014322 17 C 6.081164 8.070234 2.305129 7.760294 7.399286 18 C 5.278177 7.382639 1.379640 6.862141 6.584996 19 C 8.204129 10.357393 6.482195 1.159830 9.076332 20 C 5.642522 7.870140 2.463315 5.387536 6.872761 21 C 6.527314 8.778744 3.726325 4.831195 7.719642 22 C 7.234747 9.490135 4.871039 3.508660 8.321056 23 C 7.159087 9.373827 5.079614 2.595309 8.150698 24 C 6.359688 8.525734 4.247544 3.509391 7.348940 25 C 5.550366 7.734896 2.868460 4.832155 6.669571 26 C 3.994957 4.276684 4.420959 11.309304 4.591432 27 C 4.335512 4.331808 5.188046 11.483571 4.666981 28 C 5.397761 4.862297 6.539121 12.798227 5.478756 29 C 6.091567 5.321063 7.209249 13.882919 6.156727 30 C 5.855060 5.272381 6.682160 13.748311 6.099414 31 C 4.875218 4.768937 5.351400 12.526737 5.365551 32 H 2.099246 2.151316 6.390750 9.632636 1.080819 33 H 3.231603 2.148637 6.123356 12.218324 3.147733 34 H 3.263574 5.011548 1.927938 8.129927 4.385366 35 H 5.106355 6.101962 3.316544 10.930947 6.141948 36 H 6.952731 8.968081 3.347873 7.718481 8.260004 37 H 6.892595 9.098720 4.065749 5.634855 8.110345 38 H 8.053165 10.292480 5.827908 3.491085 9.109522 39 H 6.621060 8.673623 4.887689 3.492363 7.487971 40 H 5.162765 7.232183 2.525350 5.645728 6.252416 41 H 4.127802 4.409832 4.938396 10.682806 4.473117 42 H 7.027733 6.028013 8.283978 14.885497 6.964655 43 H 6.654021 5.950365 7.440820 14.657824 6.873072 44 H 3.262282 3.969340 4.037280 10.875528 4.124864 45 H 2.521350 4.195804 2.736931 9.113762 3.755212 46 H 5.644401 6.908391 3.002439 9.651977 6.641784 47 H 6.655786 7.875214 3.486598 10.576271 7.731734 48 H 6.075154 6.861186 4.184992 11.331908 6.939180 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345451 1.553561 0.000000 14 C 4.760683 2.549378 1.563860 0.000000 15 C 5.838835 3.921351 2.560203 1.535514 0.000000 16 C 5.442695 2.967958 2.521246 1.506466 2.487531 17 C 7.220322 4.774726 4.810344 3.917150 4.684106 18 C 6.667096 4.355012 4.256431 3.668953 4.359846 19 C 10.327568 8.891810 8.889465 8.909643 9.277430 20 C 7.370518 5.318432 5.261457 4.931490 5.495308 21 C 8.339234 6.338341 6.492132 6.137621 6.787284 22 C 9.209735 7.409953 7.554236 7.334115 7.902722 23 C 9.212839 7.603423 7.588077 7.528293 7.942807 24 C 8.345495 6.779601 6.570044 6.589327 6.879477 25 C 7.381573 5.594353 5.322425 5.229923 5.568375 26 C 3.218259 2.512377 1.526219 2.538083 3.003630 27 C 3.604315 3.567585 2.533092 3.629265 3.682429 28 C 4.236479 4.702377 3.806423 4.779016 4.685243 29 C 4.540029 5.064191 4.350954 5.133799 5.126500 30 C 4.234090 4.383328 3.849062 4.427637 4.659266 31 C 3.577140 3.107885 2.563009 3.125080 3.625367 32 H 3.131745 4.461319 5.201034 6.635850 7.615262 33 H 1.080481 2.855223 3.537819 4.813278 5.837731 34 H 4.371085 2.654319 1.924552 2.489226 3.077225 35 H 4.873972 2.750369 2.166518 1.092136 2.154568 36 H 8.144406 5.732759 5.869371 4.953831 5.684019 37 H 8.577690 6.487570 6.781251 6.303490 7.067209 38 H 10.037535 8.262304 8.510644 8.263546 8.883170 39 H 8.598779 7.242866 6.914800 7.064625 7.216603 40 H 6.848876 5.128742 4.619402 4.608402 4.789678 41 H 3.909997 3.807483 2.725250 3.871174 3.833223 42 H 5.363554 6.108757 5.433805 6.185481 6.094421 43 H 4.889642 5.066410 4.698339 5.102188 5.372337 44 H 2.734622 1.090390 2.190283 2.808463 4.227284 45 H 3.309235 1.090326 2.180528 2.761524 4.198278 46 H 6.021908 4.220153 2.781450 2.169406 1.092019 47 H 6.795413 4.715573 3.510936 2.171637 1.092362 48 H 5.800453 4.242459 2.824761 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034813 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243162 5.748858 10.259905 6.750087 27 C 4.882328 7.241224 6.555602 10.499984 7.365002 28 C 6.138013 8.535040 7.909633 11.835972 8.746547 29 C 6.585707 8.991334 8.551654 12.881144 9.539874 30 C 5.874077 8.213814 7.955395 12.695041 9.080204 31 C 4.527638 6.847974 6.598200 11.452088 7.747496 32 H 6.810091 8.017868 7.115221 8.890624 7.194224 33 H 5.698033 7.609716 7.193098 11.233193 8.048758 34 H 2.454473 4.196853 3.177051 7.072820 3.773557 35 H 2.120030 4.267154 4.329062 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822900 2.753580 2.729187 4.584796 2.161083 38 H 6.859612 5.077236 4.648684 2.675222 3.403700 39 H 6.179886 5.875673 4.633388 2.675751 3.403951 40 H 3.778460 4.022946 2.686422 4.593757 2.150866 41 H 4.904317 7.144035 6.284343 9.742311 6.906708 42 H 7.650920 10.059154 9.629517 13.899874 10.611804 43 H 6.517582 8.772659 8.654723 13.586562 9.854592 44 H 3.356926 5.096218 4.951637 9.788381 6.059767 45 H 2.578857 3.930247 3.508493 8.030212 4.423000 46 H 2.771845 4.806170 4.202776 8.590976 5.103263 47 H 2.697495 4.501153 4.416762 9.468425 5.611689 48 H 3.440342 5.716543 5.412662 10.250100 6.538720 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006316 9.043039 8.998962 7.905686 6.703359 27 C 8.679779 9.582249 9.339090 8.133336 7.057956 28 C 10.062979 10.965588 10.699705 9.473839 8.422833 29 C 10.818802 11.821091 11.682113 10.511743 9.379254 30 C 10.293923 11.396719 11.420308 10.344043 9.121982 31 C 8.937351 10.064550 10.148255 9.122581 7.868149 32 H 7.952028 8.385281 8.109579 7.360993 6.873094 33 H 9.046253 10.004216 10.065946 9.180693 8.133512 34 H 5.092805 5.979290 5.819168 4.709990 3.527833 35 H 6.793351 8.061477 8.385840 7.534761 6.162477 36 H 2.942574 4.261896 5.272326 5.281336 4.281178 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240190 9.027738 8.652634 7.394134 6.420580 42 H 11.896823 12.887979 12.721019 11.531018 10.420439 43 H 11.021275 12.176239 12.283212 11.253315 9.998525 44 H 6.997131 8.149462 8.469829 7.717765 6.493586 45 H 5.341396 6.429004 6.724714 6.024216 4.851295 46 H 6.461990 7.449125 7.319545 6.159830 4.928354 47 H 6.817013 7.974528 8.117423 7.144889 5.828561 48 H 7.844306 8.946470 8.938422 7.825022 6.542909 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561934 5.495522 6.274143 7.041965 7.094950 33 H 3.048131 3.539565 3.914423 3.897672 3.446137 34 H 3.196837 3.609066 4.993439 5.876958 5.635022 35 H 2.758249 4.039953 4.998495 5.055458 4.099253 36 H 7.296793 8.316402 9.605173 10.031076 9.209062 37 H 8.304772 9.118919 10.487701 11.129113 10.479912 38 H 10.014361 10.598373 11.982577 12.807933 12.337838 39 H 8.132893 8.176145 9.463657 10.594394 10.568295 40 H 5.898900 6.138713 7.481893 8.487252 8.321012 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751989 3.992009 4.927437 4.986592 4.058079 45 H 3.461333 4.469255 5.690137 6.121480 5.430691 46 H 3.332366 3.678444 4.770889 5.476429 5.248623 47 H 4.010328 4.743104 5.666990 5.990320 5.425992 48 H 2.668833 3.205863 3.956861 4.271311 3.876155 31 32 33 34 35 31 C 0.000000 32 H 6.402700 0.000000 33 H 2.984569 4.162574 0.000000 34 H 4.434894 5.021159 4.936241 0.000000 35 H 2.823618 7.125725 4.719644 3.491902 0.000000 36 H 7.845589 8.831625 8.538834 5.237017 5.212245 37 H 9.101225 8.409842 9.218415 5.623275 6.806152 38 H 10.991054 9.131609 10.836227 7.000010 8.928295 39 H 9.423249 7.408981 9.460342 4.996426 8.072324 40 H 7.125155 6.520545 7.560773 2.753156 5.623829 41 H 3.366997 5.156440 4.121485 3.169296 4.522478 42 H 3.386794 7.800824 4.659704 6.930344 6.062781 43 H 2.135572 7.887685 3.963412 6.556609 4.571931 44 H 2.820925 5.160791 2.697737 3.633229 2.563469 45 H 4.113563 4.604310 3.797374 2.539283 3.069944 46 H 4.259115 7.388518 6.178313 2.649083 3.061377 47 H 4.433050 8.585716 6.758483 3.890609 2.512758 48 H 3.077185 7.833869 5.640288 3.743946 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726918 2.457520 0.000000 39 H 6.291722 4.957230 4.303252 0.000000 40 H 4.747344 4.297982 4.956500 2.472230 0.000000 41 H 8.219773 8.790849 10.066175 7.334441 5.456621 42 H 11.095007 12.212187 13.879319 11.572925 9.508745 43 H 9.718835 11.123540 13.085574 11.529986 9.239110 44 H 5.986370 7.000459 8.945726 8.242415 6.075846 45 H 4.835822 5.446917 7.241078 6.598834 4.560819 46 H 5.817041 6.899468 8.476111 6.381099 4.040960 47 H 5.393124 7.007470 8.908416 7.555926 5.157727 48 H 6.714356 8.125950 9.937005 8.086138 5.700473 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474773 5.983514 4.537925 0.000000 45 H 4.538617 7.176636 6.087115 1.772036 0.000000 46 H 3.518015 6.436370 6.083100 4.762112 4.410770 47 H 4.911935 6.909850 6.006490 4.907695 4.852654 48 H 3.563793 5.172608 4.574438 4.424439 4.755954 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729771 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 3126.4899972906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475416552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3655 3595. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3655 3595. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 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 0.000000088 0.000001925 0.000001251 2 9 0.000000340 0.000001820 0.000001250 3 9 -0.000001470 -0.000000442 -0.000000647 4 8 -0.000000450 -0.000000232 -0.000000366 5 7 0.000001352 -0.000000478 0.000000045 6 7 0.000001708 -0.000001172 -0.000000305 7 7 0.000002048 -0.000001305 -0.000000273 8 7 -0.000000253 0.000000258 0.000000091 9 7 -0.000000158 -0.000003096 -0.000001923 10 6 0.000002082 -0.000001714 -0.000000572 11 6 0.000001756 -0.000000446 0.000000092 12 6 0.000001107 0.000000329 0.000000420 13 6 -0.000000085 0.000000343 0.000000354 14 6 -0.000000546 0.000001233 0.000000570 15 6 -0.000001686 0.000001342 0.000000469 16 6 -0.000000355 0.000001094 0.000000635 17 6 0.000000119 0.000001172 0.000000681 18 6 -0.000000102 0.000000466 0.000000298 19 6 -0.000000097 -0.000002498 -0.000001701 20 6 -0.000000032 -0.000000323 -0.000000309 21 6 0.000000456 -0.000000403 0.000000022 22 6 0.000000503 -0.000001185 -0.000000612 23 6 -0.000000067 -0.000001768 -0.000001139 24 6 -0.000000567 -0.000001767 -0.000001061 25 6 -0.000000517 -0.000001060 -0.000000824 26 6 -0.000000280 0.000000531 0.000000300 27 6 -0.000000809 -0.000000031 -0.000000220 28 6 -0.000001069 0.000000138 -0.000000192 29 6 -0.000000746 0.000000811 0.000000310 30 6 -0.000000290 0.000001384 0.000000712 31 6 -0.000000105 0.000001294 0.000000768 32 1 0.000002216 -0.000002386 -0.000000939 33 1 0.000001714 0.000000005 0.000000458 34 1 -0.000000430 -0.000000344 -0.000000309 35 1 -0.000000252 0.000001774 0.000001038 36 1 0.000000432 0.000001390 0.000000941 37 1 0.000000879 0.000000108 0.000000258 38 1 0.000000832 -0.000001174 -0.000000541 39 1 -0.000001017 -0.000002218 -0.000001629 40 1 -0.000000979 -0.000000950 -0.000000851 41 1 -0.000001047 -0.000000533 -0.000000585 42 1 -0.000000949 0.000000863 0.000000314 43 1 -0.000000083 0.000001895 0.000001188 44 1 0.000001350 0.000000868 0.000000858 45 1 0.000001205 0.000000237 0.000000462 46 1 -0.000001951 0.000000799 0.000000031 47 1 -0.000001945 0.000001906 0.000000697 48 1 -0.000001853 0.000001541 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000156 RMS 0.000000040 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 134 135 136 137 138 139 140 141 142 143 144 145 146 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 184 185 186 187 188 189 190 191 193 195 196 197 198 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 DE= -4.18D-11 DEPred=-9.42D-11 R= 4.44D-01 Trust test= 4.44D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00071 0.00206 0.00337 0.00447 0.00571 Eigenvalues --- 0.00627 0.00771 0.00925 0.01437 0.01483 Eigenvalues --- 0.01552 0.01645 0.01759 0.01832 0.01881 Eigenvalues --- 0.01970 0.01989 0.02066 0.02101 0.02144 Eigenvalues --- 0.02202 0.02214 0.02228 0.02298 0.02380 Eigenvalues --- 0.02489 0.02554 0.02630 0.02739 0.02975 Eigenvalues --- 0.03202 0.03601 0.03664 0.04138 0.04263 Eigenvalues --- 0.04426 0.04637 0.04904 0.05002 0.05315 Eigenvalues --- 0.05512 0.05647 0.05782 0.06685 0.07138 Eigenvalues --- 0.07406 0.08142 0.08168 0.08825 0.10951 Eigenvalues --- 0.11934 0.12277 0.13482 0.13587 0.13883 Eigenvalues --- 0.14499 0.14535 0.14947 0.14987 0.15232 Eigenvalues --- 0.15502 0.15570 0.15799 0.15875 0.16113 Eigenvalues --- 0.16830 0.17950 0.18436 0.18832 0.19252 Eigenvalues --- 0.20250 0.20433 0.20640 0.21762 0.21853 Eigenvalues --- 0.22174 0.22654 0.22980 0.23407 0.23743 Eigenvalues --- 0.23971 0.25104 0.25211 0.26343 0.26901 Eigenvalues --- 0.27705 0.28151 0.29235 0.29676 0.30257 Eigenvalues --- 0.30687 0.31603 0.31858 0.33230 0.33720 Eigenvalues --- 0.33909 0.34399 0.34492 0.34668 0.35034 Eigenvalues --- 0.35157 0.35304 0.35356 0.35446 0.35619 Eigenvalues --- 0.35701 0.35962 0.36143 0.36181 0.36778 Eigenvalues --- 0.37421 0.38065 0.38312 0.39229 0.39505 Eigenvalues --- 0.39904 0.40724 0.41797 0.42442 0.43027 Eigenvalues --- 0.43633 0.44964 0.45675 0.46128 0.46635 Eigenvalues --- 0.47621 0.47978 0.48774 0.48999 0.49937 Eigenvalues --- 0.50191 0.50851 0.52230 0.53179 0.59511 Eigenvalues --- 0.61522 0.64743 1.27037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 232 231 230 229 228 RFO step: Lambda=-1.26018583D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.51708 0.05242 0.02904 -0.01203 0.41348 Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 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=-4.206880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927242 6.676612 2 9 0 -2.008220 10.811970 2.835793 3 9 0 2.410633 9.471187 -0.001276 4 8 0 1.072970 8.393583 4.469783 5 7 0 1.117563 11.168657 5.085055 6 7 0 2.150446 10.905440 5.917324 7 7 0 2.702095 12.547889 4.464188 8 7 0 -0.511188 7.358220 6.486004 9 7 0 3.789616 4.282771 11.979349 10 6 0 3.071522 11.757057 5.506394 11 6 0 1.466695 12.143145 4.227423 12 6 0 -0.104994 10.395911 5.144847 13 6 0 -0.064655 9.168952 4.192746 14 6 0 -1.365128 8.318999 4.371654 15 6 0 -1.373255 7.103721 3.433124 16 6 0 -1.499129 7.858967 5.799888 17 6 0 -2.209191 7.235600 8.040150 18 6 0 -0.890801 7.007281 7.765121 19 6 0 2.997901 4.745125 11.268982 20 6 0 0.109869 6.429482 8.681376 21 6 0 -0.108316 6.399047 10.064157 22 6 0 0.832873 5.844373 10.916442 23 6 0 2.017666 5.317001 10.389951 24 6 0 2.251536 5.349781 9.010914 25 6 0 1.300909 5.903277 8.167525 26 6 0 0.061705 9.652648 2.750728 27 6 0 1.187188 9.326283 1.996228 28 6 0 1.312086 9.800858 0.700736 29 6 0 0.351359 10.601332 0.105446 30 6 0 -0.777136 10.933125 0.846801 31 6 0 -0.900395 10.457878 2.141106 32 1 0 4.041862 11.814051 5.979004 33 1 0 0.798900 12.522182 3.467277 34 1 0 0.906309 7.948047 5.319920 35 1 0 -2.219950 8.956333 4.135336 36 1 0 -2.757673 7.021912 8.945364 37 1 0 -1.011563 6.826205 10.485615 38 1 0 0.658279 5.826266 11.986001 39 1 0 3.170414 4.941440 8.606025 40 1 0 1.475862 5.925040 7.098395 41 1 0 1.960860 8.706604 2.429082 42 1 0 0.483666 10.955173 -0.909705 43 1 0 -1.560764 11.556277 0.432862 44 1 0 -0.945939 11.045312 4.899816 45 1 0 -0.211072 10.061050 6.177042 46 1 0 -0.493683 6.482376 3.614206 47 1 0 -2.269517 6.501848 3.599612 48 1 0 -1.364707 7.426090 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903375 0.000000 3 F 8.727877 5.419680 0.000000 4 O 4.649587 4.244085 4.789670 0.000000 5 N 5.471336 3.867418 5.515813 2.842813 0.000000 6 N 5.991654 5.176782 6.095458 3.092856 1.352332 7 N 7.660148 5.277514 5.430600 4.462324 2.190548 8 N 2.553210 5.243428 7.422026 2.765264 4.374348 9 N 9.348976 12.643179 13.128466 8.981789 10.103791 10 C 7.267309 5.816277 5.999700 4.047435 2.083674 11 C 6.607581 3.972870 5.090410 3.777959 1.344267 12 C 4.096398 3.021110 5.802248 2.419221 1.447535 13 C 4.035579 2.884142 4.879367 1.404329 2.488508 14 C 2.848835 2.997889 5.891216 2.441212 3.846198 15 C 3.717736 3.809343 5.631856 2.953374 5.045468 16 C 1.733372 4.214886 7.179067 2.944604 4.279265 17 C 1.718070 6.317922 9.539662 4.986083 5.938755 18 C 2.539664 6.326339 8.791315 4.078907 5.341660 19 C 8.191771 11.531979 12.235164 7.952717 9.112540 20 C 3.986148 7.606796 9.483349 4.745816 6.033966 21 C 4.704414 8.679445 10.821094 6.055628 7.003100 22 C 6.078720 9.901804 11.612048 6.936536 7.901526 23 C 6.760751 10.171910 11.197735 6.738412 7.949464 24 C 6.292543 9.279717 9.911148 5.592461 7.110385 25 C 4.975523 7.966992 8.982804 4.463953 6.104053 26 C 5.264982 2.373995 3.622695 2.358612 2.976945 27 C 6.429326 3.622537 2.346878 2.646025 3.597227 28 C 7.599619 4.074954 1.344734 4.030299 4.596843 29 C 7.843142 3.614800 2.351431 4.943917 5.070053 30 C 6.923259 2.342293 3.608099 4.795641 4.648458 31 C 5.599411 1.354713 4.065251 3.684864 3.639257 32 H 8.067308 6.891113 6.626738 4.774062 3.125253 33 H 6.766894 3.347167 4.892557 4.257401 2.133256 34 H 4.128520 4.781990 5.735684 0.974172 3.236065 35 H 2.848600 2.275309 6.230484 3.357360 4.115256 36 H 2.454013 7.228629 10.618508 6.048648 6.864032 37 H 4.432424 8.683284 11.343819 6.556843 7.249559 38 H 6.777509 10.756104 12.651126 7.953403 8.739287 39 H 7.115038 9.725069 9.756101 5.781441 7.442423 40 H 4.914907 7.361432 7.990887 3.628447 5.628271 41 H 6.571788 4.511272 2.587184 2.247397 3.718474 42 H 8.877325 4.500973 2.596279 5.987312 6.031960 43 H 7.362422 2.555052 4.506448 5.765061 5.382062 44 H 4.131502 2.333041 6.145335 3.360445 2.075468 45 H 3.541346 3.867502 6.737424 2.709971 2.045605 46 H 4.208553 4.652433 5.517223 2.615172 5.169210 47 H 3.467409 4.385071 6.609627 3.938030 5.954658 48 H 4.613145 3.475261 4.914427 3.347498 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471070 6.430054 0.000000 9 N 9.126597 11.223748 7.624444 0.000000 10 C 1.320036 1.359442 5.757188 9.913615 0.000000 11 C 2.203451 1.321397 5.648780 11.281570 2.088133 12 C 2.437899 3.601952 3.345334 9.962374 3.474722 13 C 3.300944 4.375592 2.955871 9.968017 4.273121 14 C 4.630122 5.868081 2.474426 10.036910 5.726407 15 C 5.748111 6.878265 3.182452 10.375498 6.760770 16 C 4.755438 6.435866 1.302892 8.885141 6.014324 17 C 6.081163 8.070232 2.305128 7.760295 7.399285 18 C 5.278180 7.382641 1.379639 6.862141 6.585000 19 C 8.204140 10.357405 6.482195 1.159830 9.076345 20 C 5.642529 7.870146 2.463315 5.387535 6.872768 21 C 6.527313 8.778742 3.726325 4.831196 7.719640 22 C 7.234748 9.490136 4.871038 3.508662 8.321058 23 C 7.159097 9.373838 5.079614 2.595309 8.150709 24 C 6.359706 8.525753 4.247545 3.509389 7.348960 25 C 5.550383 7.734913 2.868461 4.832154 6.669589 26 C 3.994954 4.276684 4.420960 11.309304 4.591430 27 C 4.335505 4.331803 5.188048 11.483569 4.666973 28 C 5.397753 4.862291 6.539123 12.798225 5.478747 29 C 6.091562 5.321060 7.209250 13.882918 6.156722 30 C 5.855058 5.272381 6.682162 13.748312 6.099413 31 C 4.875219 4.768940 5.351402 12.526739 5.365552 32 H 2.099246 2.151316 6.390755 9.632650 1.080819 33 H 3.231603 2.148638 6.123361 12.218333 3.147733 34 H 3.263579 5.011554 1.927939 8.129927 4.385371 35 H 5.106355 6.101962 3.316545 10.930947 6.141948 36 H 6.952730 8.968078 3.347872 7.718481 8.260002 37 H 6.892586 9.098708 4.065748 5.634857 8.110334 38 H 8.053162 10.292476 5.827907 3.491088 9.109519 39 H 6.621084 8.673649 4.887690 3.492359 7.487999 40 H 5.162788 7.232207 2.525351 5.645726 6.252441 41 H 4.127791 4.409825 4.938399 10.682802 4.473106 42 H 7.027727 6.028009 8.283979 14.885495 6.964649 43 H 6.654021 5.950366 7.440822 14.657825 6.873072 44 H 3.262282 3.969340 4.037282 10.875534 4.124865 45 H 2.521351 4.195805 2.736935 9.113768 3.755213 46 H 5.644401 6.908394 3.002437 9.651970 6.641785 47 H 6.655786 7.875216 3.486596 10.576266 7.731735 48 H 6.075152 6.861187 4.184991 11.331903 6.939179 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345454 1.553561 0.000000 14 C 4.760684 2.549378 1.563860 0.000000 15 C 5.838837 3.921351 2.560202 1.535514 0.000000 16 C 5.442697 2.967958 2.521246 1.506466 2.487531 17 C 7.220320 4.774724 4.810343 3.917149 4.684108 18 C 6.667098 4.355013 4.256431 3.668952 4.359846 19 C 10.327577 8.891815 8.889466 8.909643 9.277426 20 C 7.370523 5.318435 5.261459 4.931490 5.495307 21 C 8.339232 6.338339 6.492129 6.137621 6.787284 22 C 9.209736 7.409953 7.554235 7.334114 7.902721 23 C 9.212848 7.603428 7.588078 7.528292 7.942805 24 C 8.345511 6.779611 6.570049 6.589328 6.879473 25 C 7.381588 5.594363 5.322430 5.229924 5.568372 26 C 3.218261 2.512376 1.526219 2.538084 3.003631 27 C 3.604312 3.567582 2.533093 3.629268 3.682434 28 C 4.236476 4.702375 3.806423 4.779019 4.685248 29 C 4.540028 5.064190 4.350955 5.133800 5.126502 30 C 4.234091 4.383329 3.849063 4.427638 4.659266 31 C 3.577143 3.107887 2.563010 3.125080 3.625366 32 H 3.131745 4.461318 5.201034 6.635850 7.615261 33 H 1.080481 2.855223 3.537822 4.813280 5.837734 34 H 4.371091 2.654322 1.924553 2.489225 3.077222 35 H 4.873972 2.750370 2.166517 1.092136 2.154568 36 H 8.144402 5.732757 5.869370 4.953831 5.684021 37 H 8.577679 6.487562 6.781246 6.303488 7.067210 38 H 10.037531 8.262302 8.510641 8.263545 8.883171 39 H 8.598801 7.242880 6.914807 7.064627 7.216598 40 H 6.848898 5.128756 4.619410 4.608403 4.789672 41 H 3.909993 3.807479 2.725250 3.871178 3.833230 42 H 5.363553 6.108755 5.433806 6.185483 6.094424 43 H 4.889644 5.066411 4.698340 5.102189 5.372336 44 H 2.734621 1.090390 2.190282 2.808461 4.227283 45 H 3.309235 1.090326 2.180529 2.761523 4.198279 46 H 6.021912 4.220153 2.781450 2.169407 1.092019 47 H 6.795414 4.715574 3.510935 2.171637 1.092362 48 H 5.800455 4.242458 2.824760 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716960 3.034815 2.503557 3.719630 1.400220 22 C 5.972934 4.411657 3.775477 2.453565 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538427 4.939309 3.764782 2.453883 2.420967 25 C 4.155796 3.756609 2.486834 3.720233 1.399825 26 C 3.866636 6.243162 5.748858 10.259906 6.750088 27 C 4.882331 7.241225 6.555604 10.499984 7.365003 28 C 6.138015 8.535042 7.909635 11.835972 8.746548 29 C 6.585709 8.991335 8.551655 12.881145 9.539876 30 C 5.874079 8.213814 7.955396 12.695043 9.080206 31 C 4.527639 6.847973 6.598201 11.452090 7.747498 32 H 6.810092 8.017868 7.115225 8.890638 7.194231 33 H 5.698034 7.609713 7.193100 11.233202 8.048763 34 H 2.454473 4.196853 3.177051 7.072821 3.773558 35 H 2.120030 4.267154 4.329062 9.790257 5.699079 36 H 3.489787 1.079773 2.208710 6.611323 2.939977 37 H 4.822899 2.753582 2.729187 4.584797 2.161083 38 H 6.859611 5.077238 4.648685 2.675223 3.403700 39 H 6.179887 5.875673 4.633388 2.675750 3.403951 40 H 3.778460 4.022944 2.686422 4.593757 2.150866 41 H 4.904320 7.144037 6.284345 9.742310 6.906709 42 H 7.650922 10.059155 9.629518 13.899873 10.611806 43 H 6.517583 8.772659 8.654724 13.586564 9.854594 44 H 3.356925 5.096215 4.951637 9.788386 6.059770 45 H 2.578857 3.930244 3.508494 8.030219 4.423005 46 H 2.771846 4.806172 4.202775 8.590971 5.103261 47 H 2.697496 4.501157 4.416762 9.468421 5.611688 48 H 3.440343 5.716544 5.412662 10.250097 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006314 9.043038 8.998963 7.905691 6.703364 27 C 8.679777 9.582247 9.339091 8.133340 7.057961 28 C 10.062977 10.965586 10.699706 9.473843 8.422838 29 C 10.818800 11.821090 11.682114 10.511747 9.379258 30 C 10.293922 11.396719 11.420310 10.344048 9.121987 31 C 8.937351 10.064550 10.148258 9.122586 7.868154 32 H 7.952027 8.385282 8.109592 7.361014 6.873114 33 H 9.046251 10.004217 10.065954 9.180708 8.133526 34 H 5.092804 5.979289 5.819169 4.709995 3.527839 35 H 6.793351 8.061477 8.385841 7.534763 6.162478 36 H 2.942576 4.261897 5.272325 5.281334 4.281176 37 H 1.084411 2.133436 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395593 3.872652 3.390812 2.142504 1.083569 41 H 8.240187 9.027736 8.652634 7.394138 6.420585 42 H 11.896822 12.887978 12.721020 11.531021 10.420443 43 H 11.021274 12.176240 12.283215 11.253320 9.998530 44 H 6.997129 8.149462 8.469834 7.717774 6.493595 45 H 5.341394 6.429004 6.724721 6.024227 4.851307 46 H 6.461990 7.449124 7.319541 6.159825 4.928349 47 H 6.817016 7.974528 8.117420 7.144884 5.828555 48 H 7.844307 8.946470 8.938419 7.825019 6.542906 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561932 5.495513 6.274132 7.041959 7.094948 33 H 3.048135 3.539565 3.914424 3.897674 3.446141 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758250 4.039955 4.998498 5.055460 4.099254 36 H 7.296792 8.316403 9.605174 10.031077 9.209063 37 H 8.304767 9.118914 10.487696 11.129109 10.479909 38 H 10.014358 10.598370 11.982573 12.807929 12.337836 39 H 8.132900 8.176152 9.463663 10.594400 10.568302 40 H 5.898907 6.138721 7.481900 8.487258 8.321018 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410091 3.868880 3.377354 2.162253 1.083391 44 H 2.751988 3.992007 4.927435 4.986590 4.058079 45 H 3.461333 4.469253 5.690135 6.121480 5.430692 46 H 3.332367 3.678449 4.770894 5.476431 5.248623 47 H 4.010328 4.743109 5.666994 5.990322 5.425991 48 H 2.668833 3.205869 3.956866 4.271313 3.876154 31 32 33 34 35 31 C 0.000000 32 H 6.402700 0.000000 33 H 2.984574 4.162574 0.000000 34 H 4.434895 5.021163 4.936247 0.000000 35 H 2.823618 7.125725 4.719644 3.491901 0.000000 36 H 7.845589 8.831623 8.538831 5.237017 5.212245 37 H 9.101221 8.409831 9.218405 5.623270 6.806150 38 H 10.991053 9.131606 10.836223 7.000008 8.928295 39 H 9.423256 7.409011 9.460363 4.996433 8.072326 40 H 7.125162 6.520571 7.560792 2.753165 5.623831 41 H 3.366997 5.156427 4.121484 3.169295 4.522482 42 H 3.386794 7.800816 4.659705 6.930343 6.062783 43 H 2.135572 7.887685 3.963416 6.556609 4.571932 44 H 2.820927 5.160792 2.697736 3.633231 2.563468 45 H 4.113565 4.604311 3.797373 2.539287 3.069943 46 H 4.259114 7.388518 6.178318 2.649080 3.061378 47 H 4.433047 8.585716 6.758485 3.890607 2.512758 48 H 3.077181 7.833867 5.640291 3.743942 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726920 2.457521 0.000000 39 H 6.291720 4.957230 4.303252 0.000000 40 H 4.747341 4.297981 4.956501 2.472231 0.000000 41 H 8.219774 8.790843 10.066170 7.334447 5.456630 42 H 11.095008 12.212182 13.879316 11.572930 9.508751 43 H 9.718836 11.123536 13.085573 11.529993 9.239116 44 H 5.986367 7.000452 8.945724 8.242427 6.075858 45 H 4.835819 5.446908 7.241075 6.598849 4.560835 46 H 5.817043 6.899469 8.476110 6.381093 4.040953 47 H 5.393128 7.007475 8.908419 7.555918 5.157718 48 H 6.714358 8.125951 9.937004 8.086133 5.700468 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474769 5.983512 4.537926 0.000000 45 H 4.538614 7.176635 6.087116 1.772035 0.000000 46 H 3.518024 6.436373 6.083099 4.762112 4.410771 47 H 4.911942 6.909852 6.006487 4.907693 4.852655 48 H 3.563801 5.172611 4.574436 4.424437 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729770 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 3126.4896722164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472165892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000003 0.000003 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3675 3514. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2929 902. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000182 0.000001788 0.000001356 2 9 0.000000533 0.000001606 0.000001223 3 9 -0.000001268 -0.000000447 -0.000000780 4 8 -0.000000304 -0.000000353 -0.000000413 5 7 0.000001514 -0.000000417 0.000000081 6 7 0.000001672 -0.000001381 -0.000000222 7 7 0.000002026 -0.000001125 -0.000000540 8 7 -0.000000097 0.000000338 -0.000000114 9 7 -0.000000001 -0.000003158 -0.000001697 10 6 0.000001971 -0.000001828 -0.000000454 11 6 0.000001641 -0.000000530 -0.000000040 12 6 0.000000640 0.000000285 0.000000489 13 6 0.000000146 0.000000704 0.000000104 14 6 -0.000000535 0.000001093 0.000000396 15 6 -0.000001732 0.000001475 0.000000356 16 6 -0.000000360 0.000001180 0.000000637 17 6 0.000000044 0.000001130 0.000000804 18 6 0.000000036 0.000000389 0.000000386 19 6 -0.000000238 -0.000002499 -0.000001888 20 6 0.000000176 -0.000000286 -0.000000331 21 6 0.000000428 -0.000000530 -0.000000433 22 6 0.000000442 -0.000001134 -0.000000540 23 6 -0.000000056 -0.000001689 -0.000001007 24 6 -0.000000675 -0.000001644 -0.000001270 25 6 -0.000000827 -0.000000834 -0.000000686 26 6 -0.000000500 0.000000759 0.000000147 27 6 -0.000001068 -0.000000138 -0.000000099 28 6 -0.000001231 0.000000072 -0.000000060 29 6 -0.000000534 0.000000846 0.000000105 30 6 -0.000000419 0.000001254 0.000001065 31 6 0.000000073 0.000001367 0.000001060 32 1 0.000002260 -0.000002321 -0.000000901 33 1 0.000001810 -0.000000020 0.000000555 34 1 -0.000000470 -0.000000332 -0.000000156 35 1 -0.000000251 0.000001745 0.000001081 36 1 0.000000306 0.000001427 0.000000945 37 1 0.000000893 0.000000031 0.000000349 38 1 0.000000819 -0.000001224 -0.000000533 39 1 -0.000000959 -0.000002238 -0.000001674 40 1 -0.000000946 -0.000000993 -0.000000779 41 1 -0.000001087 -0.000000546 -0.000000608 42 1 -0.000000955 0.000000873 0.000000256 43 1 -0.000000099 0.000001970 0.000001124 44 1 0.000001470 0.000000882 0.000000884 45 1 0.000001313 0.000000264 0.000000409 46 1 -0.000001957 0.000000825 0.000000072 47 1 -0.000001967 0.000001867 0.000000716 48 1 -0.000001857 0.000001502 0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000089 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 DE= -3.18D-11 DEPred=-4.21D-12 R= 7.57D+00 Trust test= 7.57D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00028 0.00208 0.00233 0.00454 Eigenvalues --- 0.00650 0.00780 0.00966 0.01220 0.01392 Eigenvalues --- 0.01497 0.01576 0.01747 0.01772 0.01811 Eigenvalues --- 0.01887 0.01973 0.02031 0.02068 0.02136 Eigenvalues --- 0.02158 0.02170 0.02192 0.02239 0.02301 Eigenvalues --- 0.02358 0.02485 0.02490 0.02741 0.02830 Eigenvalues --- 0.03197 0.03389 0.03570 0.03854 0.04332 Eigenvalues --- 0.04525 0.04632 0.05028 0.05141 0.05351 Eigenvalues --- 0.05521 0.05667 0.05847 0.06649 0.06974 Eigenvalues --- 0.07384 0.08143 0.08313 0.09022 0.10632 Eigenvalues --- 0.11030 0.11773 0.12027 0.13016 0.13772 Eigenvalues --- 0.14121 0.14386 0.14605 0.14964 0.15109 Eigenvalues --- 0.15412 0.15575 0.15780 0.15820 0.15878 Eigenvalues --- 0.16766 0.16927 0.17586 0.18353 0.19236 Eigenvalues --- 0.19797 0.20094 0.20743 0.21580 0.21798 Eigenvalues --- 0.22147 0.22175 0.22952 0.23197 0.23507 Eigenvalues --- 0.23604 0.25058 0.25252 0.25928 0.26746 Eigenvalues --- 0.27438 0.28790 0.29158 0.30119 0.30435 Eigenvalues --- 0.31237 0.31938 0.32684 0.33017 0.33336 Eigenvalues --- 0.33565 0.34085 0.34118 0.34522 0.34675 Eigenvalues --- 0.35109 0.35168 0.35365 0.35400 0.35557 Eigenvalues --- 0.35707 0.35937 0.36150 0.36321 0.36748 Eigenvalues --- 0.37739 0.38090 0.38477 0.38642 0.39976 Eigenvalues --- 0.40397 0.40992 0.41772 0.43289 0.43417 Eigenvalues --- 0.44077 0.44228 0.45639 0.46017 0.46967 Eigenvalues --- 0.47265 0.47938 0.48881 0.49292 0.49607 Eigenvalues --- 0.50467 0.51713 0.52800 0.54021 0.58499 Eigenvalues --- 0.64422 0.65513 1.25398 Eigenvalue 1 is 1.76D-06 Eigenvector: D15 D16 D14 D63 D67 1 0.22941 0.22180 0.21213 0.20144 0.19815 D18 D65 D64 D19 D68 1 0.19432 0.19021 0.18897 0.18670 0.18567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 233 232 231 230 229 RFO step: Lambda=-4.66726408D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.32193 0.65304 0.04343 -0.04136 0.02296 Iteration 1 RMS(Cart)= 0.00014850 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 3.27560 0.00000 0.00000 0.00001 0.00000 3.27560 R2 3.24668 0.00000 0.00000 -0.00001 -0.00001 3.24667 R3 2.56004 0.00000 0.00000 -0.00001 -0.00001 2.56002 R4 2.54118 0.00000 0.00000 0.00002 0.00002 2.54120 R5 2.65380 0.00000 0.00000 0.00002 0.00002 2.65381 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84091 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55554 R8 2.54030 0.00000 0.00000 -0.00002 -0.00002 2.54028 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00001 0.00001 2.49451 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56899 R12 2.49708 0.00000 0.00000 0.00001 0.00001 2.49709 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00002 0.00002 2.60716 R15 2.19176 0.00000 0.00000 0.00000 0.00001 2.19177 R16 2.04245 0.00000 0.00000 0.00001 0.00001 2.04246 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04181 R18 2.93580 0.00000 0.00000 -0.00001 -0.00001 2.93580 R19 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06041 R21 2.95527 0.00000 0.00000 0.00002 0.00002 2.95528 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 -0.00001 -0.00001 2.06383 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 -0.00001 -0.00001 2.78675 R32 2.71266 0.00000 0.00000 -0.00001 -0.00001 2.71265 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64603 R34 2.64529 0.00000 0.00000 -0.00001 -0.00001 2.64528 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 -0.00001 -0.00001 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00001 0.00001 2.64395 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 -0.00001 -0.00002 2.63591 R45 2.61788 0.00000 0.00000 0.00001 0.00001 2.61789 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00001 0.00001 2.04732 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 -0.00001 -0.00001 1.86092 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11267 0.00000 0.00000 0.00001 0.00001 2.11268 A5 2.25583 0.00000 0.00000 -0.00002 -0.00002 2.25581 A6 1.78829 0.00000 0.00000 -0.00001 -0.00001 1.78828 A7 1.78569 0.00000 0.00000 -0.00001 -0.00001 1.78568 A8 1.95774 0.00000 0.00000 -0.00001 -0.00001 1.95773 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00904 A10 2.12273 0.00000 0.00000 0.00000 0.00001 2.12274 A11 2.15140 0.00000 0.00000 -0.00001 -0.00001 2.15139 A12 1.92895 0.00000 0.00000 0.00001 0.00001 1.92896 A13 2.14436 0.00000 0.00000 0.00001 0.00001 2.14437 A14 2.20985 0.00000 0.00000 -0.00002 -0.00002 2.20983 A15 1.95451 0.00000 0.00000 -0.00002 -0.00002 1.95449 A16 1.90091 0.00000 0.00000 -0.00002 -0.00002 1.90089 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00002 0.00002 1.93124 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00001 0.00001 1.89719 A21 1.91367 0.00000 0.00000 -0.00002 -0.00002 1.91365 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86953 A24 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A25 1.90805 0.00000 0.00000 0.00001 0.00001 1.90806 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00001 0.00001 1.94404 A28 1.92666 0.00000 0.00000 -0.00001 -0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00001 0.00001 1.90231 A32 1.88991 0.00000 0.00000 -0.00002 -0.00002 1.88989 A33 1.92272 0.00000 0.00000 -0.00001 -0.00001 1.92271 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A36 1.89873 0.00000 0.00000 -0.00001 -0.00001 1.89872 A37 1.89658 0.00000 0.00000 0.00001 0.00001 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00001 0.00001 1.98475 A40 2.14617 0.00000 0.00000 0.00001 0.00001 2.14618 A41 2.15218 0.00000 0.00000 -0.00002 -0.00002 2.15216 A42 1.92596 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10983 0.00000 0.00000 -0.00002 -0.00002 2.10981 A44 2.24718 0.00000 0.00000 0.00001 0.00001 2.24719 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20845 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11339 0.00000 0.00000 -0.00001 -0.00001 2.11339 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00001 0.00001 2.10633 A52 2.10022 0.00000 0.00000 0.00001 0.00001 2.10024 A53 2.07649 0.00000 0.00000 -0.00002 -0.00002 2.07647 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 -0.00001 -0.00001 2.09930 A56 2.09584 0.00000 0.00000 0.00001 0.00001 2.09585 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09297 0.00000 0.00000 0.00002 0.00002 2.09299 A59 2.09836 0.00000 0.00000 -0.00001 -0.00001 2.09835 A60 2.08798 0.00000 0.00000 0.00001 0.00001 2.08799 A61 2.09559 0.00000 0.00000 0.00000 0.00001 2.09559 A62 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00001 0.00001 2.08521 A65 2.09166 0.00000 0.00000 -0.00001 -0.00001 2.09165 A66 2.09917 0.00000 0.00000 -0.00001 -0.00001 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 -0.00001 -0.00001 2.06207 A76 2.10240 0.00000 0.00000 0.00001 0.00001 2.10241 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00001 0.00001 2.08161 A79 2.11835 0.00000 0.00000 -0.00001 -0.00001 2.11834 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 0.00000 -0.00001 3.14140 A85 3.14200 0.00000 0.00000 0.00006 0.00006 3.14205 D1 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D2 3.12768 0.00000 0.00000 -0.00001 -0.00001 3.12767 D3 0.00809 0.00000 0.00000 -0.00001 -0.00001 0.00808 D4 -3.11299 0.00000 0.00000 -0.00005 -0.00005 -3.11303 D5 1.26202 0.00000 0.00000 0.00007 0.00007 1.26209 D6 -0.85160 0.00000 0.00000 0.00008 0.00007 -0.85153 D7 -2.95250 0.00000 0.00000 0.00008 0.00008 -2.95243 D8 0.00515 0.00000 0.00000 0.00003 0.00003 0.00518 D9 3.08652 0.00000 0.00000 0.00002 0.00002 3.08654 D10 -0.00620 0.00000 0.00000 -0.00002 -0.00002 -0.00622 D11 -3.14044 0.00000 0.00000 -0.00002 -0.00002 -3.14046 D12 -3.08116 0.00000 0.00000 -0.00001 -0.00001 -3.08117 D13 0.06779 0.00000 0.00000 -0.00001 -0.00001 0.06778 D14 -1.58406 0.00000 0.00000 0.00001 0.00000 -1.58406 D15 2.55745 0.00000 0.00000 0.00000 0.00000 2.55745 D16 0.51364 0.00000 0.00000 0.00000 -0.00001 0.51363 D17 1.48425 0.00000 0.00000 -0.00001 -0.00001 1.48423 D18 -0.65743 0.00000 0.00000 -0.00002 -0.00002 -0.65744 D19 -2.70124 0.00000 0.00000 -0.00002 -0.00002 -2.70126 D20 -0.00263 0.00000 0.00000 -0.00003 -0.00003 -0.00266 D21 3.13200 0.00000 0.00000 -0.00003 -0.00003 3.13198 D22 -0.00091 0.00000 0.00000 0.00002 0.00002 -0.00090 D23 -3.13542 0.00000 0.00000 0.00001 0.00001 -3.13540 D24 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D25 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D26 -0.00848 0.00000 0.00000 0.00004 0.00004 -0.00845 D27 -3.13589 0.00000 0.00000 0.00003 0.00003 -3.13586 D28 0.01512 0.00000 0.00000 -0.00004 -0.00004 0.01508 D29 -3.13637 0.00000 0.00000 -0.00001 -0.00001 -3.13638 D30 0.95119 0.00000 0.00000 0.00010 0.00010 0.95129 D31 3.07345 0.00000 0.00000 0.00009 0.00009 3.07354 D32 -1.09346 0.00000 0.00000 0.00010 0.00010 -1.09336 D33 3.07556 0.00000 0.00000 0.00008 0.00008 3.07564 D34 -1.08537 0.00000 0.00000 0.00007 0.00007 -1.08530 D35 1.03091 0.00000 0.00000 0.00008 0.00008 1.03099 D36 -1.11245 0.00000 0.00000 0.00011 0.00011 -1.11234 D37 1.00981 0.00000 0.00000 0.00010 0.00010 1.00991 D38 3.12609 0.00000 0.00000 0.00011 0.00011 3.12620 D39 -1.04170 0.00000 0.00000 -0.00001 -0.00001 -1.04171 D40 1.09008 0.00000 0.00000 -0.00001 -0.00001 1.09007 D41 -3.13000 0.00000 0.00000 -0.00004 -0.00004 -3.13004 D42 3.12871 0.00000 0.00000 0.00001 0.00000 3.12872 D43 -1.02269 0.00000 0.00000 0.00000 0.00000 -1.02269 D44 1.04041 0.00000 0.00000 -0.00002 -0.00002 1.04039 D45 1.02418 0.00000 0.00000 -0.00001 -0.00001 1.02416 D46 -3.12723 0.00000 0.00000 -0.00001 -0.00001 -3.12724 D47 -1.06413 0.00000 0.00000 -0.00003 -0.00004 -1.06417 D48 -0.02907 0.00000 0.00000 -0.00004 -0.00004 -0.02911 D49 -3.13861 0.00000 0.00000 0.00002 0.00002 -3.13859 D50 2.04323 0.00000 0.00000 -0.00005 -0.00005 2.04318 D51 -1.06631 0.00000 0.00000 0.00001 0.00001 -1.06630 D52 -2.13121 0.00000 0.00000 -0.00004 -0.00004 -2.13125 D53 1.04243 0.00000 0.00000 0.00002 0.00002 1.04246 D54 1.00678 0.00000 0.00000 -0.00008 -0.00008 1.00669 D55 3.10332 0.00000 0.00000 -0.00010 -0.00010 3.10323 D56 -1.08921 0.00000 0.00000 -0.00009 -0.00009 -1.08930 D57 -1.13180 0.00000 0.00000 -0.00007 -0.00007 -1.13187 D58 0.96475 0.00000 0.00000 -0.00009 -0.00009 0.96466 D59 3.05539 0.00000 0.00000 -0.00008 -0.00008 3.05532 D60 3.08473 0.00000 0.00000 -0.00006 -0.00006 3.08468 D61 -1.10190 0.00000 0.00000 -0.00007 -0.00007 -1.10198 D62 0.98874 0.00000 0.00000 -0.00006 -0.00006 0.98868 D63 2.36961 0.00000 0.00001 -0.00008 -0.00007 2.36953 D64 -0.78746 0.00000 0.00000 -0.00007 -0.00007 -0.78753 D65 -1.76472 0.00000 0.00001 -0.00008 -0.00007 -1.76479 D66 1.36139 0.00000 0.00000 -0.00007 -0.00007 1.36132 D67 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3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 -0.00009 -0.00009 -0.02239 D106 3.10857 0.00000 0.00000 -0.00007 -0.00007 3.10850 D107 -3.13280 0.00000 0.00000 -0.00003 -0.00004 -3.13283 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13925 0.00000 0.00000 -0.00008 -0.00008 3.13917 D110 -0.00037 0.00000 0.00000 -0.00005 -0.00005 -0.00042 D111 0.00268 0.00000 0.00000 -0.00002 -0.00002 0.00266 D112 -3.13694 0.00000 0.00000 0.00001 0.00001 -3.13693 D113 -3.14047 0.00000 0.00000 0.00002 0.00002 -3.14044 D114 0.00053 0.00000 0.00000 0.00004 0.00004 0.00057 D115 -0.00085 0.00000 0.00000 0.00000 -0.00001 -0.00086 D116 3.14014 0.00000 0.00000 0.00001 0.00001 3.14015 D117 0.00067 0.00000 0.00000 0.00005 0.00006 0.00072 D118 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D119 -3.14032 0.00000 0.00000 0.00004 0.00004 -3.14028 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 -0.00003 -0.00002 3.13177 D122 0.00075 0.00000 0.00000 -0.00005 -0.00005 0.00070 D123 -0.00872 0.00000 0.00000 0.00001 0.00002 -0.00871 D124 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000650 0.000006 NO RMS Displacement 0.000149 0.000004 NO Predicted change in Energy=-4.738921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992842 7.927365 6.676708 2 9 0 -2.008243 10.811848 2.835730 3 9 0 2.410857 9.471348 -0.001099 4 8 0 1.072978 8.393608 4.469865 5 7 0 1.117499 11.168741 5.084947 6 7 0 2.150468 10.905606 5.917141 7 7 0 2.701896 12.548051 4.463899 8 7 0 -0.511180 7.358215 6.486026 9 7 0 3.789522 4.282531 11.979339 10 6 0 3.071450 11.757283 5.506117 11 6 0 1.466500 12.143206 4.227248 12 6 0 -0.105014 10.395933 5.144852 13 6 0 -0.064660 9.168959 4.192780 14 6 0 -1.365132 8.318990 4.371691 15 6 0 -1.373246 7.103690 3.433196 16 6 0 -1.499126 7.858995 5.799938 17 6 0 -2.209159 7.235690 8.040219 18 6 0 -0.890790 7.007282 7.765156 19 6 0 2.997852 4.744966 11.268969 20 6 0 0.109872 6.429441 8.681382 21 6 0 -0.108283 6.399035 10.064165 22 6 0 0.832909 5.844353 10.916448 23 6 0 2.017646 5.316883 10.389940 24 6 0 2.251454 5.349576 9.010883 25 6 0 1.300850 5.903128 8.167510 26 6 0 0.061716 9.652606 2.750755 27 6 0 1.187240 9.326267 1.996303 28 6 0 1.312220 9.800916 0.700841 29 6 0 0.351513 10.601387 0.105517 30 6 0 -0.777056 10.933091 0.846813 31 6 0 -0.900367 10.457821 2.141103 32 1 0 4.041824 11.814377 5.978660 33 1 0 0.798637 12.522169 3.467132 34 1 0 0.906272 7.948049 5.319978 35 1 0 -2.219964 8.956305 4.135376 36 1 0 -2.757633 7.022087 8.945459 37 1 0 -1.011488 6.826256 10.485652 38 1 0 0.658337 5.826298 11.986012 39 1 0 3.170282 4.941139 8.605964 40 1 0 1.475773 5.924829 7.098377 41 1 0 1.960906 8.706598 2.429188 42 1 0 0.483873 10.955284 -0.909606 43 1 0 -1.560681 11.556228 0.432838 44 1 0 -0.945995 11.045298 4.899869 45 1 0 -0.210991 10.061088 6.177060 46 1 0 -0.493624 6.482408 3.614255 47 1 0 -2.269457 6.501762 3.599763 48 1 0 -1.364781 7.426020 2.389599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903344 0.000000 3 F 8.727940 5.419684 0.000000 4 O 4.649562 4.244078 4.789672 0.000000 5 N 5.471300 3.867377 5.515594 2.842828 0.000000 6 N 5.991702 5.176751 6.095117 3.092851 1.352335 7 N 7.660111 5.277380 5.430194 4.462377 2.190550 8 N 2.553220 5.243419 7.422023 2.765232 4.374441 9 N 9.348966 12.643245 13.128420 8.981802 10.104070 10 C 7.267338 5.816193 5.999276 4.047471 2.083673 11 C 6.607488 3.972741 5.090142 3.777990 1.344259 12 C 4.096334 3.021143 5.802178 2.419210 1.447535 13 C 4.035555 2.884126 4.879368 1.404337 2.488491 14 C 2.848844 2.997851 5.891290 2.441226 3.846202 15 C 3.717781 3.809281 5.632017 2.953401 5.045466 16 C 1.733375 4.214863 7.179113 2.944592 4.279294 17 C 1.718062 6.317910 9.539680 4.986043 5.938786 18 C 2.539665 6.326347 8.791314 4.078876 5.341768 19 C 8.191761 11.532023 12.235100 7.952707 9.112779 20 C 3.986142 7.606809 9.483311 4.745777 6.034121 21 C 4.704396 8.679461 10.821030 6.055567 7.003231 22 C 6.078709 9.901826 11.611970 6.936481 7.901677 23 C 6.760747 10.171948 11.197673 6.738393 7.949683 24 C 6.292536 9.279760 9.911116 5.592476 7.110662 25 C 4.975522 7.967026 8.982787 4.463967 6.104301 26 C 5.264968 2.373982 3.622708 2.358615 2.976877 27 C 6.429323 3.622527 2.346891 2.646018 3.597123 28 C 7.599653 4.074949 1.344745 4.030296 4.596656 29 C 7.843192 3.614804 2.351436 4.943919 5.069847 30 C 6.923277 2.342288 3.608106 4.795633 4.648295 31 C 5.599407 1.354707 4.065263 3.684860 3.639149 32 H 8.067382 6.891036 6.626262 4.774114 3.125259 33 H 6.766750 3.347004 4.892380 4.257434 2.133252 34 H 4.128466 4.781969 5.735684 0.974170 3.236157 35 H 2.848583 2.275291 6.230585 3.357376 4.115242 36 H 2.453994 7.228600 10.618524 6.048603 6.864032 37 H 4.432411 8.683304 11.343760 6.556775 7.249647 38 H 6.777485 10.756115 12.651029 7.953331 8.739407 39 H 7.115032 9.725120 9.756078 5.781484 7.442749 40 H 4.914924 7.361487 7.990916 3.628525 5.628577 41 H 6.571777 4.511263 2.587197 2.247385 3.718405 42 H 8.877387 4.500973 2.596290 5.987314 6.031725 43 H 7.362447 2.555054 4.506455 5.765059 5.381905 44 H 4.131373 2.333139 6.145344 3.360449 2.075452 45 H 3.541343 3.867588 6.737323 2.709905 2.045603 46 H 4.208635 4.652336 5.517296 2.615148 5.169175 47 H 3.467452 4.385068 6.609839 3.938023 5.954656 48 H 4.613158 3.475185 4.914696 3.347596 5.237802 6 7 8 9 10 6 N 0.000000 7 N 2.261329 0.000000 8 N 4.471240 6.430183 0.000000 9 N 9.126986 11.224241 7.624458 0.000000 10 C 1.320039 1.359449 5.757367 9.914139 0.000000 11 C 2.203452 1.321403 5.648845 11.281913 2.088135 12 C 2.437908 3.601951 3.345363 9.962495 3.474725 13 C 3.300932 4.375569 2.955868 9.968069 4.273110 14 C 4.630166 5.868064 2.474416 10.036920 5.726434 15 C 5.748139 6.878240 3.182406 10.375435 6.760788 16 C 4.755534 6.435901 1.302895 8.885150 6.014412 17 C 6.081290 8.070298 2.305137 7.760282 7.399413 18 C 5.278384 7.382805 1.379648 6.862137 6.585220 19 C 8.204488 10.357833 6.482200 1.159833 9.076810 20 C 5.642793 7.870396 2.463313 5.387538 6.873075 21 C 6.527553 8.778979 3.726316 4.831186 7.719930 22 C 7.235007 9.490420 4.871036 3.508644 8.321388 23 C 7.159428 9.374217 5.079620 2.595306 8.151134 24 C 6.360103 8.526195 4.247550 3.509411 7.349455 25 C 5.550747 7.735287 2.868470 4.832170 6.670020 26 C 3.994858 4.276566 4.420939 11.309333 4.591317 27 C 4.335330 4.331640 5.188013 11.483560 4.666785 28 C 5.397479 4.861950 6.539109 12.798207 5.478407 29 C 6.091285 5.320648 7.209252 13.882921 6.156349 30 C 5.854859 5.272050 6.682152 13.748335 6.099132 31 C 4.875096 4.768726 5.351391 12.526777 5.365376 32 H 2.099256 2.151322 6.390982 9.633302 1.080824 33 H 3.231604 2.148630 6.123379 12.218621 3.147728 34 H 3.263705 5.011701 1.927886 8.129959 4.385534 35 H 5.106381 6.101907 3.316533 10.930957 6.141944 36 H 6.952833 8.968116 3.347886 7.718473 8.260107 37 H 6.892776 9.098883 4.065747 5.634832 8.110560 38 H 8.053386 10.292729 5.827897 3.491071 9.109816 39 H 6.621531 8.674169 4.887695 3.492403 7.488568 40 H 5.163204 7.232629 2.525382 5.645738 6.252920 41 H 4.127637 4.409748 4.938349 10.682771 4.472972 42 H 7.027409 6.027528 8.283986 14.885491 6.964213 43 H 6.653834 5.950019 7.440823 14.657865 6.872789 44 H 3.262275 3.969313 4.037270 10.875617 4.124843 45 H 2.521360 4.195809 2.736987 9.113850 3.755219 46 H 5.644395 6.908348 3.002402 9.651913 6.641778 47 H 6.655811 7.875194 3.486483 10.576082 7.731751 48 H 6.075199 6.861179 4.184967 11.331878 6.939213 11 12 13 14 15 11 C 0.000000 12 C 2.522820 0.000000 13 C 3.345413 1.553556 0.000000 14 C 4.760634 2.549386 1.563868 0.000000 15 C 5.838783 3.921357 2.560214 1.535509 0.000000 16 C 5.442679 2.967952 2.521240 1.506466 2.487528 17 C 7.220314 4.774695 4.810322 3.917145 4.684104 18 C 6.667183 4.355042 4.256431 3.668948 4.359808 19 C 10.327867 8.891908 8.889496 8.909642 9.277360 20 C 7.370676 5.318485 5.261460 4.931477 5.495243 21 C 8.339367 6.338363 6.492114 6.137602 6.787225 22 C 9.209907 7.409987 7.554227 7.334102 7.902664 23 C 9.213101 7.603512 7.588102 7.528291 7.942740 24 C 8.345821 6.779739 6.570098 6.589326 6.879386 25 C 7.381848 5.594480 5.322476 5.229922 5.568291 26 C 3.218158 2.512377 1.526212 2.538082 3.003633 27 C 3.604199 3.567558 2.533083 3.629280 3.682471 28 C 4.236232 4.702322 3.806416 4.779064 4.685351 29 C 4.539721 5.064141 4.350950 5.133853 5.126610 30 C 4.233823 4.383300 3.849047 4.427654 4.659306 31 C 3.576952 3.107881 2.562996 3.125080 3.625370 32 H 3.131751 4.461332 5.201040 6.635906 7.615309 33 H 1.080477 2.855207 3.537776 4.813194 5.837648 34 H 4.371184 2.654337 1.924553 2.489201 3.077188 35 H 4.873889 2.750378 2.166530 1.092132 2.154569 36 H 8.144365 5.732699 5.869338 4.953824 5.684033 37 H 8.577763 6.487560 6.781223 6.303479 7.067176 38 H 10.037673 8.262308 8.510615 8.263524 8.883114 39 H 8.599175 7.243041 6.914876 7.064625 7.216495 40 H 6.849211 5.128930 4.619503 4.608423 4.789590 41 H 3.909953 3.807455 2.725243 3.871186 3.833264 42 H 5.363206 6.108693 5.433800 6.185545 6.094555 43 H 4.889367 5.066391 4.698329 5.102206 5.372371 44 H 2.734585 1.090385 2.190291 2.808453 4.227285 45 H 3.309224 1.090324 2.180522 2.761577 4.198312 46 H 6.021834 4.220122 2.781413 2.169393 1.092020 47 H 6.795366 4.715578 3.510945 2.171633 1.092362 48 H 5.800427 4.242501 2.824820 2.173955 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431361 0.000000 18 C 2.226560 1.365989 0.000000 19 C 7.735004 6.613735 5.702308 0.000000 20 C 3.596556 2.537524 1.474684 4.227705 0.000000 21 C 4.716944 3.034803 2.503543 3.719620 1.400216 22 C 5.972926 4.411653 3.775471 2.453549 2.420874 23 C 6.316498 5.202777 4.266842 1.435474 2.792232 24 C 5.538430 4.939299 3.764774 2.453898 2.420961 25 C 4.155800 3.756605 2.486831 3.720242 1.399820 26 C 3.866624 6.243140 5.748846 10.259913 6.750070 27 C 4.882323 7.241199 6.555575 10.499951 7.364957 28 C 6.138038 8.535043 7.909626 11.835933 8.746514 29 C 6.585743 8.991355 8.551665 12.881127 9.539863 30 C 5.874087 8.213817 7.955399 12.695044 9.080197 31 C 4.527635 6.847966 6.598203 11.452107 7.747494 32 H 6.810221 8.018054 7.115505 8.891221 7.194615 33 H 5.697972 7.609653 7.193132 11.233436 8.048859 34 H 2.454431 4.196793 3.177006 7.072831 3.773521 35 H 2.120014 4.267134 4.329052 9.790257 5.699065 36 H 3.489779 1.079773 2.208719 6.611323 2.939992 37 H 4.822889 2.753578 2.729183 4.584775 2.161089 38 H 6.859593 5.077223 4.648671 2.675212 3.403700 39 H 6.179890 5.875663 4.633380 2.675782 3.403945 40 H 3.778488 4.022952 2.686432 4.593760 2.150865 41 H 4.904305 7.143996 6.284298 9.742254 6.906642 42 H 7.650965 10.059184 9.629533 13.899850 10.611794 43 H 6.517597 8.772675 8.654741 13.586583 9.854601 44 H 3.356874 5.096126 4.951615 9.788440 6.059772 45 H 2.578900 3.930256 3.508548 8.030278 4.423058 46 H 2.771865 4.806210 4.202762 8.590911 5.103213 47 H 2.697455 4.501105 4.416647 9.468242 5.611532 48 H 3.440338 5.716529 5.412635 10.250065 6.538677 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407646 1.399656 0.000000 24 C 2.789108 2.426572 1.399119 0.000000 25 C 2.414307 2.789101 2.407629 1.386127 0.000000 26 C 8.006285 9.043013 8.998962 7.905709 6.703378 27 C 8.679715 9.582185 9.339051 8.133324 7.057944 28 C 10.062925 10.965526 10.699665 9.473827 8.422827 29 C 10.818773 11.821055 11.682095 10.511748 9.379265 30 C 10.293906 11.396701 11.420308 10.344059 9.121996 31 C 8.937340 10.064542 10.148269 9.122610 7.868174 32 H 7.952400 8.385706 8.110124 7.361620 6.873635 33 H 9.046331 10.004335 10.066151 9.180955 8.133724 34 H 5.092747 5.979247 5.819167 4.710028 3.527865 35 H 6.793332 8.061465 8.385839 7.534762 6.162477 36 H 2.942576 4.261906 5.272337 5.281337 4.281186 37 H 1.084412 2.133429 3.385709 3.873283 3.401890 38 H 2.146911 1.083867 2.157468 3.408324 3.872942 39 H 3.873087 3.408438 2.156925 1.083986 2.147660 40 H 3.395586 3.872650 3.390813 2.142493 1.083565 41 H 8.240101 9.027647 8.652570 7.394101 6.420550 42 H 11.896794 12.887940 12.720997 11.531020 10.420449 43 H 11.021277 12.176242 12.283230 11.253344 9.998552 44 H 6.997105 8.149451 8.469876 7.717861 6.493666 45 H 5.341420 6.429027 6.724780 6.024329 4.851411 46 H 6.461948 7.449082 7.319483 6.159737 4.928269 47 H 6.816871 7.974381 8.117247 7.144676 5.828359 48 H 7.844262 8.946433 8.938385 7.824971 6.542862 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405806 1.385328 0.000000 29 C 2.825146 2.428877 1.384963 0.000000 30 C 2.442984 2.785977 2.380798 1.390401 0.000000 31 C 1.394865 2.378967 2.720555 2.394040 1.384296 32 H 5.561824 5.495317 6.273765 7.041559 7.094654 33 H 3.048054 3.539511 3.914249 3.897406 3.445873 34 H 3.196826 3.609050 4.993429 5.876952 5.635004 35 H 2.758274 4.039993 4.998572 5.055547 4.099307 36 H 7.296761 8.316372 9.605171 10.031090 9.209056 37 H 8.304738 9.118855 10.487648 11.129088 10.479899 38 H 10.014318 10.598292 11.982497 12.807880 12.337805 39 H 8.132933 8.176150 9.463657 10.594408 10.568320 40 H 5.898958 6.138745 7.481930 8.487300 8.321057 41 H 2.145987 1.081636 2.146045 3.402913 3.867507 42 H 3.908123 3.404810 2.147618 1.083160 2.162277 43 H 3.410085 3.868878 3.377352 2.162255 1.083395 44 H 2.752047 3.992049 4.927459 4.986621 4.058126 45 H 3.461329 4.469200 5.690065 6.121436 5.430686 46 H 3.332296 3.678397 4.770907 5.476449 5.248586 47 H 4.010361 4.743170 5.667148 5.990506 5.426109 48 H 2.668897 3.205999 3.957065 4.271493 3.876230 31 32 33 34 35 31 C 0.000000 32 H 6.402526 0.000000 33 H 2.984376 4.162572 0.000000 34 H 4.434878 5.021358 4.936314 0.000000 35 H 2.823652 7.125746 4.719521 3.491878 0.000000 36 H 7.845570 8.831792 8.538737 5.236957 5.212215 37 H 9.101215 8.410130 9.218438 5.623203 6.806139 38 H 10.991032 9.131996 10.836314 6.999950 8.928272 39 H 9.423290 7.409704 9.460672 4.996495 8.072327 40 H 7.125211 6.521132 7.561042 2.753263 5.623851 41 H 3.366995 5.156284 4.121501 3.169277 4.522511 42 H 3.386800 7.800337 4.659403 6.930339 6.062879 43 H 2.135575 7.887385 3.963125 6.556596 4.571984 44 H 2.820992 5.160776 2.697707 3.633227 2.563462 45 H 4.113585 4.604326 3.797364 2.539252 3.070015 46 H 4.259052 7.388545 6.178211 2.649020 3.061369 47 H 4.433113 8.585761 6.758408 3.890519 2.512789 48 H 3.077214 7.833927 5.640229 3.743971 2.474035 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726915 2.457501 0.000000 39 H 6.291723 4.957227 4.303266 0.000000 40 H 4.747359 4.297985 4.956499 2.472210 0.000000 41 H 8.219731 8.790759 10.066067 7.334429 5.456641 42 H 11.095031 12.212162 13.879261 11.572935 9.508793 43 H 9.718839 11.123548 13.085563 11.530022 9.239162 44 H 5.986239 7.000399 8.945685 8.242551 6.075986 45 H 4.835798 5.446917 7.241071 6.598975 4.560992 46 H 5.817106 6.899458 8.476072 6.380978 4.040857 47 H 5.393100 7.007372 8.908277 7.555684 5.157510 48 H 6.714350 8.125922 9.936964 8.086076 5.700431 41 42 43 44 45 41 H 0.000000 42 H 4.287862 0.000000 43 H 4.950492 2.518629 0.000000 44 H 4.474802 5.983529 4.537978 0.000000 45 H 4.538538 7.176577 6.087133 1.772038 0.000000 46 H 3.517972 6.436416 6.083065 4.762081 4.410760 47 H 4.911977 6.910071 6.006612 4.907702 4.852684 48 H 3.563936 5.172812 4.574484 4.424478 4.756015 46 47 48 46 H 0.000000 47 H 1.775997 0.000000 48 H 1.774570 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319525 0.0729761 0.0655435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4926052296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4501491486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000038 0.000038 -0.000040 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2848 2399. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001795 0.000002352 -0.000003502 2 9 -0.000002365 0.000004584 0.000003983 3 9 -0.000008745 -0.000000625 0.000003372 4 8 -0.000005261 0.000003126 -0.000005428 5 7 0.000002033 -0.000006322 0.000002586 6 7 0.000001356 0.000006103 0.000000000 7 7 -0.000002556 -0.000007590 0.000005315 8 7 -0.000009725 -0.000005119 0.000005889 9 7 -0.000003524 0.000001282 -0.000005469 10 6 0.000004212 -0.000000996 -0.000004094 11 6 0.000011850 0.000007510 -0.000000164 12 6 0.000005703 0.000000508 -0.000001418 13 6 -0.000002081 -0.000009425 0.000001226 14 6 0.000000931 0.000004458 0.000005896 15 6 -0.000000088 -0.000001025 0.000003131 16 6 0.000002736 0.000000924 0.000000176 17 6 0.000002329 0.000000605 0.000003312 18 6 0.000000353 0.000007624 -0.000004877 19 6 0.000006205 -0.000009815 0.000002089 20 6 -0.000004538 -0.000002857 0.000003057 21 6 0.000003465 0.000002754 0.000006773 22 6 -0.000005449 -0.000000640 -0.000003043 23 6 -0.000000729 -0.000001323 -0.000008064 24 6 0.000005143 -0.000001577 0.000003242 25 6 0.000001895 -0.000003566 -0.000000363 26 6 0.000006743 -0.000001505 0.000000831 27 6 0.000002206 0.000004310 -0.000002955 28 6 0.000005746 -0.000002438 -0.000000842 29 6 -0.000006289 -0.000000549 0.000005063 30 6 0.000002571 0.000005403 -0.000004326 31 6 -0.000002976 0.000000060 -0.000004893 32 1 -0.000000993 -0.000003718 -0.000002622 33 1 -0.000001162 0.000000615 -0.000001071 34 1 0.000000449 -0.000002098 0.000002753 35 1 -0.000000537 0.000003454 -0.000001470 36 1 0.000001539 -0.000000883 0.000001038 37 1 0.000001033 -0.000000045 -0.000001616 38 1 0.000001557 -0.000001227 -0.000000584 39 1 -0.000003259 -0.000001156 0.000000615 40 1 -0.000001215 0.000000095 -0.000003420 41 1 -0.000002188 0.000000916 -0.000001291 42 1 -0.000000581 0.000000766 -0.000000042 43 1 0.000001015 0.000000658 0.000002407 44 1 -0.000002504 0.000001000 -0.000000318 45 1 -0.000000122 -0.000000239 0.000001480 46 1 -0.000002302 0.000000536 -0.000000927 47 1 -0.000002205 0.000002393 0.000000130 48 1 -0.000001471 0.000002702 -0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011850 RMS 0.000003686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007970 RMS 0.000001969 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 DE= 3.21D-09 DEPred=-4.74D-11 R=-6.77D+01 Trust test=-6.77D+01 RLast= 5.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00001 0.00142 0.00288 0.00400 0.00540 Eigenvalues --- 0.00642 0.00766 0.00975 0.01151 0.01305 Eigenvalues --- 0.01433 0.01519 0.01699 0.01758 0.01804 Eigenvalues --- 0.01856 0.01911 0.02005 0.02075 0.02103 Eigenvalues --- 0.02147 0.02179 0.02204 0.02233 0.02260 Eigenvalues --- 0.02318 0.02388 0.02425 0.02563 0.02685 Eigenvalues --- 0.02942 0.03141 0.03406 0.03994 0.04337 Eigenvalues --- 0.04561 0.04867 0.05053 0.05200 0.05370 Eigenvalues --- 0.05513 0.05870 0.06070 0.06219 0.06879 Eigenvalues --- 0.07111 0.07991 0.08176 0.08515 0.10413 Eigenvalues --- 0.11601 0.11783 0.13017 0.13343 0.13713 Eigenvalues --- 0.14052 0.14397 0.14646 0.15058 0.15150 Eigenvalues --- 0.15354 0.15422 0.15711 0.15803 0.15892 Eigenvalues --- 0.16816 0.16847 0.17595 0.18674 0.19373 Eigenvalues --- 0.19887 0.20291 0.20682 0.21622 0.21829 Eigenvalues --- 0.21968 0.22219 0.22888 0.23266 0.23355 Eigenvalues --- 0.23787 0.24946 0.25352 0.26039 0.26558 Eigenvalues --- 0.27439 0.27840 0.29201 0.29958 0.30762 Eigenvalues --- 0.31039 0.32066 0.32568 0.32767 0.33218 Eigenvalues --- 0.33786 0.34169 0.34418 0.34598 0.34930 Eigenvalues --- 0.34973 0.35112 0.35374 0.35522 0.35667 Eigenvalues --- 0.35697 0.35827 0.36109 0.36368 0.36884 Eigenvalues --- 0.37243 0.37602 0.38136 0.38491 0.39847 Eigenvalues --- 0.39999 0.41421 0.41639 0.42406 0.43300 Eigenvalues --- 0.43723 0.44025 0.45767 0.46248 0.46770 Eigenvalues --- 0.46810 0.47881 0.48994 0.49022 0.49828 Eigenvalues --- 0.50051 0.50666 0.52134 0.54218 0.57660 Eigenvalues --- 0.62035 0.65201 1.26284 Eigenvalue 1 is 9.17D-06 Eigenvector: D14 D15 D16 D67 D63 1 -0.30234 -0.28975 -0.27296 -0.21772 -0.19716 D68 D65 D64 D66 D7 1 -0.19626 -0.19080 -0.17570 -0.16934 0.16020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 234 233 232 231 230 RFO step: Lambda=-1.88340643D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00999 0.21976 0.85003 -0.04156 -0.03822 Iteration 1 RMS(Cart)= 0.00015126 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 3.27560 0.00000 -0.00001 0.00000 -0.00001 3.27560 R2 3.24667 0.00000 0.00001 0.00000 0.00001 3.24668 R3 2.56002 0.00000 0.00001 0.00000 0.00001 2.56003 R4 2.54120 -0.00001 -0.00002 0.00000 -0.00002 2.54118 R5 2.65381 0.00000 -0.00002 0.00000 -0.00002 2.65379 R6 1.84091 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 -0.00001 0.00000 0.00000 2.55554 R8 2.54028 0.00001 0.00002 0.00000 0.00002 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 -0.00001 0.00000 -0.00001 2.49451 R11 2.56899 -0.00001 -0.00001 0.00000 -0.00001 2.56897 R12 2.49709 -0.00001 -0.00001 0.00000 -0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60716 0.00000 -0.00002 0.00000 -0.00001 2.60714 R15 2.19177 -0.00001 0.00000 0.00000 -0.00001 2.19176 R16 2.04246 0.00000 -0.00001 0.00000 -0.00001 2.04245 R17 2.04181 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93580 0.00000 0.00001 0.00000 0.00001 2.93581 R19 2.06053 0.00000 0.00001 0.00000 0.00001 2.06054 R20 2.06041 0.00000 0.00000 0.00000 0.00001 2.06042 R21 2.95528 0.00000 -0.00002 0.00000 -0.00002 2.95526 R22 2.88412 0.00000 0.00001 0.00000 0.00002 2.88414 R23 2.90169 0.00000 0.00001 0.00000 0.00001 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06383 0.00000 0.00001 0.00000 0.00001 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78675 0.00000 0.00001 0.00000 0.00001 2.78676 R32 2.71265 0.00000 0.00001 0.00000 0.00001 2.71266 R33 2.64603 0.00000 0.00001 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00001 0.00000 0.00001 2.64528 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00001 0.00000 0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64395 -0.00001 -0.00001 0.00000 -0.00001 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63591 0.00001 0.00001 0.00000 0.00001 2.63593 R45 2.61789 0.00000 -0.00001 0.00000 -0.00001 2.61788 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62748 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04732 0.00000 -0.00001 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86092 0.00000 0.00001 0.00000 0.00001 1.86093 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11268 0.00000 -0.00001 0.00000 -0.00001 2.11267 A5 2.25581 0.00000 0.00002 0.00001 0.00002 2.25583 A6 1.78828 0.00000 0.00001 0.00000 0.00001 1.78829 A7 1.78568 0.00000 0.00001 0.00000 0.00001 1.78569 A8 1.95773 0.00001 0.00001 0.00000 0.00001 1.95774 A9 2.00904 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15139 0.00000 0.00001 0.00000 0.00001 2.15139 A12 1.92896 0.00000 -0.00001 0.00000 0.00000 1.92895 A13 2.14437 0.00000 -0.00001 0.00000 -0.00001 2.14436 A14 2.20983 0.00000 0.00002 0.00000 0.00002 2.20985 A15 1.95449 0.00001 0.00001 0.00000 0.00002 1.95451 A16 1.90089 0.00000 0.00002 0.00000 0.00002 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93124 0.00000 -0.00002 0.00000 -0.00002 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89719 0.00000 -0.00001 0.00000 -0.00001 1.89718 A21 1.91365 0.00000 0.00002 0.00001 0.00002 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86953 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91510 0.00000 -0.00001 0.00000 -0.00001 1.91509 A25 1.90806 0.00000 -0.00001 -0.00001 -0.00002 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94404 0.00000 -0.00001 0.00000 -0.00001 1.94402 A28 1.92664 0.00000 0.00001 0.00000 0.00002 1.92666 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88489 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90231 0.00000 -0.00001 0.00000 -0.00001 1.90230 A32 1.88989 0.00000 0.00002 0.00000 0.00002 1.88991 A33 1.92271 0.00000 0.00001 -0.00001 0.00001 1.92271 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92875 0.00000 -0.00001 0.00000 -0.00001 1.92874 A36 1.89872 0.00000 0.00001 0.00000 0.00001 1.89873 A37 1.89659 0.00000 -0.00001 0.00000 -0.00001 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98475 0.00000 -0.00001 0.00000 -0.00001 1.98475 A40 2.14618 0.00000 -0.00001 0.00000 -0.00001 2.14617 A41 2.15216 0.00000 0.00002 0.00000 0.00002 2.15218 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92596 A43 2.10981 0.00000 0.00002 0.00000 0.00002 2.10984 A44 2.24719 0.00000 -0.00001 0.00000 -0.00002 2.24717 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20845 A48 2.11339 0.00000 0.00001 -0.00001 0.00000 2.11339 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 -0.00001 0.00000 -0.00001 2.10633 A52 2.10024 0.00000 -0.00001 0.00000 -0.00001 2.10022 A53 2.07647 0.00000 0.00002 0.00000 0.00002 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09930 0.00000 0.00001 0.00000 0.00001 2.09931 A56 2.09585 0.00000 -0.00001 0.00000 -0.00001 2.09584 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09299 0.00000 -0.00002 0.00000 -0.00001 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3.13831 0.00000 0.00000 -0.00001 0.00000 3.13830 D105 -0.02239 0.00000 0.00009 0.00000 0.00009 -0.02230 D106 3.10850 0.00000 0.00007 0.00001 0.00008 3.10858 D107 -3.13283 0.00000 0.00003 0.00000 0.00003 -3.13280 D108 -0.00194 0.00000 0.00001 0.00001 0.00002 -0.00192 D109 3.13917 0.00000 0.00008 -0.00001 0.00007 3.13924 D110 -0.00042 0.00000 0.00005 -0.00001 0.00004 -0.00038 D111 0.00266 0.00000 0.00002 0.00000 0.00002 0.00269 D112 -3.13693 0.00000 -0.00001 0.00000 -0.00001 -3.13693 D113 -3.14044 0.00000 -0.00002 0.00000 -0.00003 -3.14047 D114 0.00057 0.00000 -0.00004 0.00000 -0.00004 0.00053 D115 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D116 3.14015 0.00000 -0.00001 0.00000 0.00000 3.14015 D117 0.00072 0.00000 -0.00005 0.00001 -0.00004 0.00068 D118 3.14118 0.00000 -0.00001 0.00001 -0.00001 3.14117 D119 -3.14028 0.00000 -0.00004 0.00001 -0.00003 -3.14031 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13177 0.00000 0.00002 -0.00001 0.00002 3.13179 D122 0.00070 0.00000 0.00005 -0.00002 0.00003 0.00073 D123 -0.00871 0.00000 -0.00001 0.00000 -0.00002 -0.00872 D124 -3.13978 0.00000 0.00001 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000700 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-3.195393D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.927215 6.676602 2 9 0 -2.008232 10.811962 2.835797 3 9 0 2.410621 9.471214 -0.001289 4 8 0 1.072982 8.393588 4.469770 5 7 0 1.117563 11.168668 5.085045 6 7 0 2.150463 10.905421 5.917286 7 7 0 2.702099 12.547897 4.464175 8 7 0 -0.511165 7.358242 6.486013 9 7 0 3.789555 4.282708 11.979390 10 6 0 3.071540 11.757033 5.506352 11 6 0 1.466688 12.143173 4.227428 12 6 0 -0.104991 10.395917 5.144839 13 6 0 -0.064646 9.168954 4.192741 14 6 0 -1.365115 8.318999 4.371657 15 6 0 -1.373241 7.103721 3.433127 16 6 0 -1.499112 7.858968 5.799892 17 6 0 -2.209179 7.235590 8.040145 18 6 0 -0.890783 7.007294 7.765128 19 6 0 2.997863 4.745089 11.269015 20 6 0 0.109884 6.429497 8.681384 21 6 0 -0.108323 6.399044 10.064161 22 6 0 0.832850 5.844357 10.916453 23 6 0 2.017654 5.316993 10.389974 24 6 0 2.251543 5.349793 9.010939 25 6 0 1.300929 5.903297 8.167543 26 6 0 0.061701 9.652654 2.750723 27 6 0 1.187182 9.326292 1.996216 28 6 0 1.312072 9.800872 0.700727 29 6 0 0.351337 10.601338 0.105439 30 6 0 -0.777163 10.933116 0.846797 31 6 0 -0.900406 10.457879 2.141109 32 1 0 4.041892 11.814006 5.978940 33 1 0 0.798882 12.522238 3.467307 34 1 0 0.906336 7.948067 5.319916 35 1 0 -2.219938 8.956334 4.135345 36 1 0 -2.757662 7.021893 8.945357 37 1 0 -1.011578 6.826196 10.485611 38 1 0 0.658239 5.826234 11.986009 39 1 0 3.170425 4.941450 8.606059 40 1 0 1.475898 5.925071 7.098415 41 1 0 1.960861 8.706622 2.429067 42 1 0 0.483636 10.955181 -0.909712 43 1 0 -1.560803 11.556255 0.432858 44 1 0 -0.945939 11.045314 4.899806 45 1 0 -0.211065 10.061054 6.177035 46 1 0 -0.493662 6.482386 3.614211 47 1 0 -2.269496 6.501839 3.599619 48 1 0 -1.364698 7.426084 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903371 0.000000 3 F 8.727875 5.419679 0.000000 4 O 4.649593 4.244088 4.789668 0.000000 5 N 5.471351 3.867422 5.515809 2.842819 0.000000 6 N 5.991667 5.176781 6.095421 3.092825 1.352334 7 N 7.660165 5.277529 5.430590 4.462324 2.190549 8 N 2.553210 5.243422 7.422033 2.765267 4.374336 9 N 9.348968 12.643212 13.128546 8.981843 10.103860 10 C 7.267323 5.816280 5.999657 4.047406 2.083674 11 C 6.607598 3.972887 5.090425 3.777978 1.344267 12 C 4.096413 3.021109 5.802242 2.419227 1.447535 13 C 4.035584 2.884146 4.879364 1.404327 2.488510 14 C 2.848830 2.997887 5.891217 2.441210 3.846196 15 C 3.717721 3.809340 5.631860 2.953370 5.045467 16 C 1.733370 4.214883 7.179070 2.944607 4.279265 17 C 1.718067 6.317916 9.539666 4.986093 5.938765 18 C 2.539663 6.326334 8.791325 4.078918 5.341660 19 C 8.191764 11.532004 12.235230 7.952764 9.112595 20 C 3.986145 7.606794 9.483367 4.745831 6.033972 21 C 4.704406 8.679444 10.821118 6.055651 7.003121 22 C 6.078710 9.901811 11.612086 6.936567 7.901561 23 C 6.760745 10.171924 11.197782 6.738446 7.949499 24 C 6.292538 9.279728 9.911189 5.592487 7.110405 25 C 4.975520 7.966998 8.982831 4.463971 6.104060 26 C 5.264982 2.373996 3.622694 2.358614 2.976946 27 C 6.429324 3.622538 2.346877 2.646024 3.597230 28 C 7.599615 4.074953 1.344735 4.030297 4.596841 29 C 7.843137 3.614801 2.351430 4.943917 5.070054 30 C 6.923250 2.342291 3.608099 4.795641 4.648464 31 C 5.599405 1.354712 4.065253 3.684864 3.639256 32 H 8.067321 6.891114 6.626678 4.774022 3.125254 33 H 6.766915 3.347199 4.892608 4.257442 2.133257 34 H 4.128534 4.781993 5.735684 0.974171 3.236055 35 H 2.848594 2.275302 6.230483 3.357357 4.115248 36 H 2.454012 7.228623 10.618512 6.048658 6.864045 37 H 4.432413 8.683278 11.343837 6.556864 7.249581 38 H 6.777498 10.756112 12.651167 7.953438 8.739330 39 H 7.115035 9.725088 9.756152 5.781472 7.442448 40 H 4.914909 7.361439 7.990909 3.628456 5.628265 41 H 6.571789 4.511273 2.587183 2.247395 3.718473 42 H 8.877319 4.500972 2.596279 5.987312 6.031961 43 H 7.362409 2.555049 4.506450 5.765062 5.382073 44 H 4.131519 2.333036 6.145325 3.360450 2.075468 45 H 3.541361 3.867498 6.737420 2.709977 2.045606 46 H 4.208536 4.652427 5.517227 2.615158 5.169202 47 H 3.467388 4.385071 6.609631 3.938025 5.954658 48 H 4.613132 3.475263 4.914431 3.347495 5.237778 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471039 6.430040 0.000000 9 N 9.126668 11.223830 7.624453 0.000000 10 C 1.320035 1.359442 5.757159 9.913693 0.000000 11 C 2.203451 1.321397 5.648776 11.281646 2.088133 12 C 2.437897 3.601954 3.345325 9.962425 3.474720 13 C 3.300921 4.375593 2.955868 9.968058 4.273101 14 C 4.630101 5.868080 2.474427 10.036926 5.726388 15 C 5.748083 6.878264 3.182463 10.375510 6.760744 16 C 4.755424 6.435866 1.302892 8.885147 6.014311 17 C 6.081173 8.070242 2.305129 7.760282 7.399294 18 C 5.278171 7.382640 1.379640 6.862138 6.584990 19 C 8.204193 10.357468 6.482203 1.159830 9.076403 20 C 5.642526 7.870150 2.463315 5.387535 6.872764 21 C 6.527336 8.778764 3.726323 4.831194 7.719663 22 C 7.234787 9.490175 4.871039 3.508659 8.321098 23 C 7.159127 9.373875 5.079619 2.595308 8.150740 24 C 6.359710 8.525771 4.247549 3.509395 7.348963 25 C 5.550370 7.734916 2.868465 4.832158 6.669575 26 C 3.994931 4.276687 4.420961 11.309356 4.591409 27 C 4.335475 4.331805 5.188052 11.483634 4.666943 28 C 5.397723 4.862290 6.539126 12.798293 5.478715 29 C 6.091542 5.321067 7.209252 13.882981 6.156703 30 C 5.855050 5.272400 6.682158 13.748363 6.099409 31 C 4.875204 4.768947 5.351398 12.526782 5.365540 32 H 2.099246 2.151315 6.390719 9.632733 1.080819 33 H 3.231604 2.148637 6.123371 12.218410 3.147732 34 H 3.263532 5.011536 1.927949 8.129969 4.385326 35 H 5.106335 6.101959 3.316542 10.930958 6.141931 36 H 6.952747 8.968093 3.347872 7.718455 8.260019 37 H 6.892618 9.098733 4.065743 5.634854 8.110366 38 H 8.053216 10.292527 5.827908 3.491083 9.109576 39 H 6.621086 8.673671 4.887697 3.492367 7.488000 40 H 5.162750 7.232192 2.525358 5.645731 6.252401 41 H 4.127751 4.409818 4.938406 10.682874 4.473063 42 H 7.027708 6.028017 8.283982 14.885562 6.964631 43 H 6.654023 5.950395 7.440816 14.657872 6.873081 44 H 3.262290 3.969346 4.037274 10.875581 4.124873 45 H 2.521357 4.195808 2.736918 9.113813 3.755218 46 H 5.644359 6.908383 3.002445 9.651982 6.641744 47 H 6.655761 7.875216 3.486607 10.576257 7.731711 48 H 6.075126 6.861190 4.185002 11.331921 6.939154 11 12 13 14 15 11 C 0.000000 12 C 2.522840 0.000000 13 C 3.345470 1.553562 0.000000 14 C 4.760695 2.549375 1.563858 0.000000 15 C 5.838852 3.921348 2.560200 1.535515 0.000000 16 C 5.442704 2.967959 2.521248 1.506466 2.487533 17 C 7.220331 4.774733 4.810346 3.917145 4.684101 18 C 6.667101 4.355015 4.256433 3.668952 4.359851 19 C 10.327637 8.891856 8.889499 8.909656 9.277437 20 C 7.370532 5.318441 5.261464 4.931490 5.495311 21 C 8.339252 6.338355 6.492140 6.137618 6.787283 22 C 9.209771 7.409978 7.554253 7.334116 7.902721 23 C 9.212886 7.603456 7.588101 7.528300 7.942813 24 C 8.345537 6.779628 6.570065 6.589335 6.879485 25 C 7.381601 5.594371 5.322439 5.229929 5.568384 26 C 3.218281 2.512373 1.526220 2.538083 3.003630 27 C 3.604337 3.567581 2.533091 3.629267 3.682431 28 C 4.236496 4.702369 3.806420 4.779017 4.685247 29 C 4.540051 5.064187 4.350955 5.133800 5.126500 30 C 4.234120 4.383327 3.849063 4.427633 4.659258 31 C 3.577161 3.107880 2.563010 3.125077 3.625364 32 H 3.131744 4.461316 5.201006 6.635824 7.615223 33 H 1.080482 2.855230 3.537859 4.813309 5.837775 34 H 4.371091 2.654318 1.924551 2.489233 3.077234 35 H 4.873975 2.750360 2.166514 1.092136 2.154572 36 H 8.144415 5.732769 5.869375 4.953827 5.684012 37 H 8.577698 6.487578 6.781254 6.303482 7.067203 38 H 10.037574 8.262333 8.510662 8.263547 8.883169 39 H 8.598834 7.242901 6.914828 7.064639 7.216616 40 H 6.848900 5.128756 4.619415 4.608412 4.789692 41 H 3.910012 3.807476 2.725248 3.871178 3.833231 42 H 5.363574 6.108751 5.433806 6.185482 6.094422 43 H 4.889676 5.066412 4.698341 5.102181 5.372323 44 H 2.734621 1.090390 2.190284 2.808459 4.227280 45 H 3.309236 1.090327 2.180528 2.761517 4.198274 46 H 6.021920 4.220144 2.781439 2.169402 1.092020 47 H 6.795430 4.715573 3.510934 2.171640 1.092362 48 H 5.800476 4.242459 2.824761 2.173960 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431363 0.000000 18 C 2.226559 1.365988 0.000000 19 C 7.735007 6.613735 5.702312 0.000000 20 C 3.596561 2.537523 1.474689 4.227705 0.000000 21 C 4.716955 3.034806 2.503551 3.719628 1.400219 22 C 5.972930 4.411646 3.775471 2.453563 2.420868 23 C 6.316496 5.202771 4.266841 1.435479 2.792227 24 C 5.538428 4.939302 3.764779 2.453888 2.420965 25 C 4.155796 3.756606 2.486835 3.720237 1.399824 26 C 3.866637 6.243163 5.748862 10.259949 6.750097 27 C 4.882332 7.241227 6.555611 10.500038 7.365017 28 C 6.138015 8.535042 7.909640 11.836028 8.746561 29 C 6.585709 8.991333 8.551658 12.881195 9.539885 30 C 5.874074 8.213807 7.955394 12.695083 9.080209 31 C 4.527636 6.847968 6.598199 11.452125 7.747500 32 H 6.810075 8.017877 7.115212 8.890697 7.194223 33 H 5.698054 7.609725 7.193110 11.233264 8.048777 34 H 2.454485 4.196868 3.177066 7.072859 3.773574 35 H 2.120029 4.267147 4.329057 9.790265 5.699075 36 H 3.489784 1.079773 2.208708 6.611301 2.939971 37 H 4.822890 2.753572 2.729179 4.584795 2.161083 38 H 6.859607 5.077225 4.648678 2.675219 3.403699 39 H 6.179891 5.875668 4.633388 2.675756 3.403950 40 H 3.778465 4.022947 2.686427 4.593761 2.150868 41 H 4.904323 7.144043 6.284356 9.742371 6.906727 42 H 7.650922 10.059152 9.629521 13.899927 10.611816 43 H 6.517576 8.772648 8.654718 13.586600 9.854594 44 H 3.356927 5.096224 4.951638 9.788424 6.059774 45 H 2.578853 3.930252 3.508491 8.030254 4.423006 46 H 2.771842 4.806163 4.202778 8.590982 5.103265 47 H 2.697497 4.501144 4.416763 9.468415 5.611686 48 H 3.440346 5.716539 5.412667 10.250113 6.538725 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399113 0.000000 25 C 2.414315 2.789100 2.407623 1.386128 0.000000 26 C 8.006327 9.043061 8.998992 7.905715 6.703380 27 C 8.679796 9.582278 9.339129 8.133373 7.057982 28 C 10.062994 10.965615 10.699744 9.473877 8.422859 29 C 10.818813 11.821115 11.682148 10.511777 9.379277 30 C 10.293928 11.396735 11.420335 10.344069 9.121999 31 C 8.937354 10.064563 10.148279 9.122604 7.868164 32 H 7.952052 8.385326 8.109621 7.361007 6.873089 33 H 9.046270 10.004250 10.065996 9.180743 8.133551 34 H 5.092825 5.979316 5.819198 4.710017 3.527855 35 H 6.793343 8.061473 8.385844 7.534766 6.162480 36 H 2.942560 4.261876 5.272309 5.281321 4.281169 37 H 1.084411 2.133435 3.385717 3.873290 3.401892 38 H 2.146911 1.083868 2.157467 3.408322 3.872942 39 H 3.873091 3.408434 2.156912 1.083982 2.147665 40 H 3.395593 3.872652 3.390813 2.142502 1.083569 41 H 8.240212 9.027773 8.652678 7.394176 6.420611 42 H 11.896835 12.888004 12.721056 11.531053 10.420463 43 H 11.021275 12.176252 12.283236 11.253338 9.998539 44 H 6.997141 8.149483 8.469857 7.717789 6.493601 45 H 5.341406 6.429026 6.724742 6.024237 4.851309 46 H 6.461988 7.449124 7.319550 6.159837 4.928360 47 H 6.817004 7.974515 8.117415 7.144885 5.828560 48 H 7.844307 8.946473 8.938432 7.825034 6.542920 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405801 1.385322 0.000000 29 C 2.825140 2.428872 1.384964 0.000000 30 C 2.442992 2.785982 2.380801 1.390396 0.000000 31 C 1.394872 2.378972 2.720555 2.394033 1.384298 32 H 5.561902 5.495470 6.274087 7.041930 7.094938 33 H 3.048187 3.539626 3.914481 3.897731 3.446200 34 H 3.196839 3.609067 4.993438 5.876959 5.635023 35 H 2.758245 4.039951 4.998493 5.055456 4.099245 36 H 7.296794 8.316406 9.605175 10.031075 9.209056 37 H 8.304775 9.118928 10.487707 11.129116 10.479909 38 H 10.014383 10.598404 11.982606 12.807957 12.337855 39 H 8.132931 8.176192 9.463706 10.594439 10.568333 40 H 5.898920 6.138737 7.481917 8.487275 8.321029 41 H 2.145984 1.081634 2.146036 3.402906 3.867509 42 H 3.908118 3.404801 2.147614 1.083161 2.162273 43 H 3.410090 3.868881 3.377356 2.162256 1.083392 44 H 2.751981 3.992001 4.927424 4.986582 4.058073 45 H 3.461330 4.469252 5.690131 6.121477 5.430690 46 H 3.332362 3.678444 4.770893 5.476429 5.248615 47 H 4.010329 4.743106 5.666994 5.990322 5.425985 48 H 2.668835 3.205866 3.956866 4.271313 3.876147 31 32 33 34 35 31 C 0.000000 32 H 6.402683 0.000000 33 H 2.984620 4.162573 0.000000 34 H 4.434895 5.021107 4.936269 0.000000 35 H 2.823611 7.125704 4.719663 3.491906 0.000000 36 H 7.845584 8.831643 8.538842 5.237032 5.212238 37 H 9.101220 8.409869 9.218419 5.623290 6.806138 38 H 10.991068 9.131671 10.836260 7.000037 8.928290 39 H 9.423282 7.408998 9.460409 4.996456 8.072335 40 H 7.125171 6.520514 7.560814 2.753175 5.623837 41 H 3.366998 5.156368 4.121536 3.169296 4.522479 42 H 3.386796 7.800788 4.659758 6.930345 6.062779 43 H 2.135573 7.887690 3.963472 6.556610 4.571920 44 H 2.820916 5.160802 2.697731 3.633229 2.563457 45 H 4.113558 4.604317 3.797373 2.539282 3.069931 46 H 4.259110 7.388463 6.178355 2.649084 3.061377 47 H 4.433048 8.585681 6.758524 3.890618 2.512768 48 H 3.077185 7.833830 5.640341 3.743954 2.474055 36 37 38 39 40 36 H 0.000000 37 H 2.336556 0.000000 38 H 4.726896 2.457520 0.000000 39 H 6.291708 4.957231 4.303254 0.000000 40 H 4.747340 4.297983 4.956502 2.472230 0.000000 41 H 8.219781 8.790864 10.066211 7.334493 5.456649 42 H 11.095005 12.212189 13.879345 11.572972 9.508769 43 H 9.718824 11.123531 13.085587 11.530020 9.239125 44 H 5.986380 7.000463 8.945751 8.242446 6.075859 45 H 4.835831 5.446922 7.241103 6.598863 4.560827 46 H 5.817033 6.899463 8.476109 6.381110 4.040971 47 H 5.393113 7.007457 8.908401 7.555924 5.157733 48 H 6.714350 8.125946 9.937006 8.086155 5.700488 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518634 0.000000 44 H 4.474764 5.983503 4.537922 0.000000 45 H 4.538613 7.176632 6.087116 1.772038 0.000000 46 H 3.518021 6.436372 6.083087 4.762103 4.410759 47 H 4.911942 6.909852 6.006475 4.907694 4.852651 48 H 3.563801 5.172610 4.574424 4.424437 4.755952 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319510 0.0729766 0.0655435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4890107938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4465552135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000042 -0.000038 0.000036 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2933 914. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 -0.000000605 0.000002356 0.000001279 2 9 -0.000000050 0.000001885 0.000002012 3 9 -0.000001417 -0.000000493 -0.000000506 4 8 0.000000112 0.000000172 -0.000000728 5 7 0.000002762 -0.000001015 0.000000869 6 7 0.000001016 -0.000001666 -0.000001050 7 7 0.000001316 -0.000001979 -0.000000645 8 7 -0.000000899 -0.000000256 0.000000634 9 7 0.000000618 -0.000003399 -0.000001132 10 6 0.000002546 -0.000000664 0.000000137 11 6 0.000001382 -0.000000259 -0.000000533 12 6 0.000001257 -0.000000479 0.000001887 13 6 -0.000000955 0.000002624 -0.000000175 14 6 -0.000001179 0.000000963 -0.000000591 15 6 -0.000000998 0.000001360 0.000001360 16 6 0.000000567 0.000001522 -0.000000753 17 6 0.000000560 0.000000701 0.000002187 18 6 0.000000162 0.000000560 -0.000001489 19 6 -0.000000601 -0.000001931 -0.000003102 20 6 -0.000001101 -0.000000178 0.000000142 21 6 0.000000118 -0.000000541 0.000000143 22 6 0.000001549 -0.000000995 0.000000701 23 6 -0.000001286 -0.000001927 -0.000002067 24 6 0.000000729 -0.000003220 0.000000460 25 6 0.000000002 -0.000000249 -0.000001093 26 6 0.000000400 -0.000000656 0.000001367 27 6 -0.000001051 0.000000910 0.000000722 28 6 -0.000000290 0.000000077 -0.000001736 29 6 -0.000002724 0.000001018 0.000001097 30 6 0.000000642 0.000002022 0.000000864 31 6 -0.000000052 0.000000690 -0.000001632 32 1 0.000002218 -0.000002479 -0.000000776 33 1 0.000001735 -0.000000274 0.000000594 34 1 -0.000000756 -0.000000675 0.000000294 35 1 -0.000000308 0.000001317 0.000000855 36 1 0.000000062 0.000001387 0.000000749 37 1 0.000001301 0.000000008 0.000000158 38 1 0.000000904 -0.000001217 -0.000001037 39 1 -0.000001454 -0.000001740 -0.000001499 40 1 -0.000001292 -0.000001058 -0.000000678 41 1 -0.000001114 -0.000000845 -0.000000572 42 1 -0.000000876 0.000000722 0.000000219 43 1 0.000000566 0.000001786 0.000001364 44 1 0.000001573 0.000000670 0.000000918 45 1 0.000001279 0.000001003 -0.000000444 46 1 -0.000002276 0.000000648 -0.000000399 47 1 -0.000002183 0.000001995 0.000000760 48 1 -0.000001909 0.000001799 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001510 RMS 0.000000412 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 DE= -3.04D-09 DEPred=-3.20D-09 R= 9.50D-01 Trust test= 9.50D-01 RLast= 5.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00019 0.00140 0.00339 0.00428 0.00499 Eigenvalues --- 0.00673 0.00787 0.00937 0.01199 0.01377 Eigenvalues --- 0.01554 0.01588 0.01651 0.01753 0.01811 Eigenvalues --- 0.01918 0.01969 0.02034 0.02095 0.02146 Eigenvalues --- 0.02179 0.02192 0.02222 0.02286 0.02303 Eigenvalues --- 0.02393 0.02452 0.02518 0.02631 0.02678 Eigenvalues --- 0.03074 0.03076 0.03843 0.04071 0.04336 Eigenvalues --- 0.04692 0.04840 0.05086 0.05311 0.05493 Eigenvalues --- 0.05579 0.05703 0.05806 0.06262 0.06859 Eigenvalues --- 0.07384 0.07969 0.08001 0.08374 0.09653 Eigenvalues --- 0.11306 0.12100 0.12973 0.13261 0.13812 Eigenvalues --- 0.14406 0.14799 0.15077 0.15151 0.15335 Eigenvalues --- 0.15440 0.15565 0.15892 0.15941 0.16014 Eigenvalues --- 0.16589 0.17184 0.17784 0.18715 0.19407 Eigenvalues --- 0.19903 0.20620 0.20936 0.21383 0.21759 Eigenvalues --- 0.22177 0.22351 0.22553 0.23063 0.23227 Eigenvalues --- 0.23617 0.24924 0.25529 0.26204 0.26514 Eigenvalues --- 0.27476 0.28252 0.28805 0.29533 0.30340 Eigenvalues --- 0.31252 0.31782 0.32516 0.32739 0.33665 Eigenvalues --- 0.34145 0.34301 0.34448 0.34588 0.34882 Eigenvalues --- 0.34989 0.35279 0.35335 0.35467 0.35609 Eigenvalues --- 0.35702 0.35770 0.36141 0.36310 0.36558 Eigenvalues --- 0.37073 0.37678 0.37822 0.38440 0.39249 Eigenvalues --- 0.39784 0.41542 0.42090 0.42903 0.43750 Eigenvalues --- 0.43976 0.44384 0.45354 0.46362 0.47018 Eigenvalues --- 0.47266 0.48045 0.49148 0.49519 0.49790 Eigenvalues --- 0.50213 0.50657 0.51759 0.52793 0.58669 Eigenvalues --- 0.61662 0.64551 1.26379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 235 234 233 232 231 RFO step: Lambda=-9.52485249D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02702 0.01021 0.34056 0.57143 0.05079 Iteration 1 RMS(Cart)= 0.00002611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 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Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.842794D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927245 6.676614 2 9 0 -2.008222 10.811966 2.835794 3 9 0 2.410635 9.471193 -0.001275 4 8 0 1.072970 8.393580 4.469781 5 7 0 1.117564 11.168654 5.085054 6 7 0 2.150448 10.905435 5.917321 7 7 0 2.702097 12.547885 4.464185 8 7 0 -0.511188 7.358220 6.486004 9 7 0 3.789612 4.282773 11.979356 10 6 0 3.071524 11.757051 5.506389 11 6 0 1.466695 12.143143 4.227421 12 6 0 -0.104994 10.395909 5.144846 13 6 0 -0.064655 9.168951 4.192745 14 6 0 -1.365129 8.318999 4.371653 15 6 0 -1.373256 7.103720 3.433125 16 6 0 -1.499129 7.858967 5.799889 17 6 0 -2.209189 7.235603 8.040151 18 6 0 -0.890800 7.007282 7.765122 19 6 0 2.997900 4.745125 11.268984 20 6 0 0.109871 6.429484 8.681375 21 6 0 -0.108319 6.399040 10.064156 22 6 0 0.832869 5.844367 10.916441 23 6 0 2.017667 5.317002 10.389951 24 6 0 2.251540 5.349790 9.010915 25 6 0 1.300914 5.903286 8.167526 26 6 0 0.061704 9.652647 2.750727 27 6 0 1.187187 9.326283 1.996227 28 6 0 1.312086 9.800861 0.700736 29 6 0 0.351360 10.601336 0.105447 30 6 0 -0.777137 10.933126 0.846802 31 6 0 -0.900396 10.457878 2.141107 32 1 0 4.041865 11.814045 5.978998 33 1 0 0.798900 12.522181 3.467277 34 1 0 0.906309 7.948046 5.319919 35 1 0 -2.219951 8.956332 4.135336 36 1 0 -2.757673 7.021918 8.945366 37 1 0 -1.011569 6.826191 10.485614 38 1 0 0.658271 5.826252 11.986000 39 1 0 3.170421 4.941454 8.606027 40 1 0 1.475870 5.925053 7.098396 41 1 0 1.960859 8.706604 2.429080 42 1 0 0.483666 10.955179 -0.909703 43 1 0 -1.560766 11.556278 0.432863 44 1 0 -0.945938 11.045311 4.899815 45 1 0 -0.211071 10.061048 6.177041 46 1 0 -0.493686 6.482374 3.614209 47 1 0 -2.269519 6.501848 3.599613 48 1 0 -1.364707 7.426087 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903371 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649587 4.244084 4.789670 0.000000 5 N 5.471333 3.867419 5.515808 2.842812 0.000000 6 N 5.991651 5.176783 6.095451 3.092854 1.352332 7 N 7.660145 5.277516 5.430590 4.462323 2.190548 8 N 2.553210 5.243425 7.422027 2.765263 4.374346 9 N 9.348976 12.643179 13.128473 8.981793 10.103792 10 C 7.267307 5.816278 5.999690 4.047433 2.083674 11 C 6.607578 3.972871 5.090403 3.777959 1.344267 12 C 4.096395 3.021109 5.802246 2.419222 1.447535 13 C 4.035578 2.884140 4.879366 1.404329 2.488507 14 C 2.848836 2.997886 5.891218 2.441212 3.846198 15 C 3.717737 3.809340 5.631862 2.953374 5.045467 16 C 1.733372 4.214883 7.179068 2.944604 4.279263 17 C 1.718069 6.317919 9.539663 4.986083 5.938752 18 C 2.539664 6.326336 8.791316 4.078907 5.341657 19 C 8.191771 11.531977 12.235167 7.952719 9.112539 20 C 3.986147 7.606792 9.483350 4.745815 6.033963 21 C 4.704413 8.679445 10.821097 6.055631 7.003104 22 C 6.078719 9.901803 11.612051 6.936539 7.901530 23 C 6.760750 10.171907 11.197736 6.738412 7.949462 24 C 6.292543 9.279712 9.911147 5.592458 7.110377 25 C 4.975523 7.966987 8.982802 4.463949 6.104043 26 C 5.264982 2.373995 3.622695 2.358613 2.976944 27 C 6.429326 3.622536 2.346878 2.646025 3.597225 28 C 7.599620 4.074954 1.344734 4.030299 4.596840 29 C 7.843143 3.614801 2.351431 4.943918 5.070049 30 C 6.923258 2.342293 3.608099 4.795640 4.648455 31 C 5.599409 1.354713 4.065252 3.684864 3.639256 32 H 8.067305 6.891114 6.626728 4.774060 3.125253 33 H 6.766891 3.347169 4.892553 4.257402 2.133256 34 H 4.128519 4.781987 5.735685 0.974172 3.236063 35 H 2.848600 2.275306 6.230486 3.357360 4.115256 36 H 2.454011 7.228624 10.618509 6.048648 6.864028 37 H 4.432422 8.683287 11.343825 6.556849 7.249569 38 H 6.777507 10.756105 12.651131 7.953407 8.739294 39 H 7.115038 9.725062 9.756098 5.781436 7.442412 40 H 4.914909 7.361426 7.990884 3.628439 5.628257 41 H 6.571788 4.511271 2.587184 2.247396 3.718471 42 H 8.877325 4.500973 2.596279 5.987313 6.031957 43 H 7.362421 2.555053 4.506449 5.765061 5.382061 44 H 4.131500 2.333041 6.145333 3.360446 2.075468 45 H 3.541343 3.867501 6.737422 2.709972 2.045604 46 H 4.208552 4.652431 5.517231 2.615171 5.169209 47 H 3.467410 4.385067 6.609633 3.938030 5.954657 48 H 4.613146 3.475260 4.914432 3.347496 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471068 6.430052 0.000000 9 N 9.126598 11.223750 7.624446 0.000000 10 C 1.320036 1.359443 5.757186 9.913616 0.000000 11 C 2.203451 1.321397 5.648779 11.281571 2.088133 12 C 2.437899 3.601952 3.345333 9.962375 3.474722 13 C 3.300942 4.375590 2.955871 9.968020 4.273119 14 C 4.630121 5.868080 2.474426 10.036912 5.726405 15 C 5.748109 6.878264 3.182451 10.375500 6.760768 16 C 4.755436 6.435864 1.302892 8.885143 6.014322 17 C 6.081161 8.070229 2.305129 7.760294 7.399282 18 C 5.278177 7.382639 1.379640 6.862141 6.584997 19 C 8.204139 10.357405 6.482196 1.159830 9.076344 20 C 5.642525 7.870143 2.463315 5.387536 6.872765 21 C 6.527317 8.778747 3.726326 4.831195 7.719645 22 C 7.234752 9.490141 4.871039 3.508659 8.321062 23 C 7.159095 9.373836 5.079615 2.595309 8.150707 24 C 6.359696 8.525744 4.247545 3.509392 7.348950 25 C 5.550372 7.734903 2.868460 4.832156 6.669578 26 C 3.994952 4.276682 4.420960 11.309308 4.591427 27 C 4.335501 4.331799 5.188049 11.483574 4.666969 28 C 5.397748 4.862285 6.539124 12.798230 5.478741 29 C 6.091557 5.321054 7.209251 13.882923 6.156716 30 C 5.855056 5.272378 6.682161 13.748315 6.099409 31 C 4.875217 4.768938 5.351401 12.526741 5.365549 32 H 2.099246 2.151316 6.390753 9.632652 1.080819 33 H 3.231603 2.148637 6.123360 12.218334 3.147733 34 H 3.263575 5.011551 1.927938 8.129930 4.385367 35 H 5.106354 6.101962 3.316544 10.930949 6.141947 36 H 6.952727 8.968075 3.347873 7.718481 8.259999 37 H 6.892597 9.098720 4.065750 5.634854 8.110346 38 H 8.053171 10.292485 5.827909 3.491084 9.109529 39 H 6.621069 8.673636 4.887689 3.492365 7.487983 40 H 5.162771 7.232192 2.525350 5.645729 6.252423 41 H 4.127787 4.409821 4.938399 10.682808 4.473101 42 H 7.027723 6.028003 8.283980 14.885501 6.964643 43 H 6.654020 5.950365 7.440821 14.657828 6.873070 44 H 3.262283 3.969340 4.037282 10.875535 4.124865 45 H 2.521352 4.195804 2.736934 9.113769 3.755214 46 H 5.644398 6.908393 3.002434 9.651972 6.641783 47 H 6.655784 7.875215 3.486596 10.576269 7.731733 48 H 6.075149 6.861185 4.184990 11.331905 6.939176 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345453 1.553561 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838836 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967957 2.521246 1.506466 2.487531 17 C 7.220317 4.774721 4.810342 3.917150 4.684108 18 C 6.667096 4.355012 4.256430 3.668953 4.359846 19 C 10.327577 8.891815 8.889467 8.909644 9.277427 20 C 7.370521 5.318433 5.261458 4.931490 5.495306 21 C 8.339236 6.338342 6.492132 6.137621 6.787283 22 C 9.209740 7.409955 7.554237 7.334115 7.902720 23 C 9.212846 7.603428 7.588079 7.528293 7.942805 24 C 8.345503 6.779606 6.570046 6.589328 6.879473 25 C 7.381579 5.594357 5.322427 5.229923 5.568373 26 C 3.218259 2.512376 1.526219 2.538084 3.003632 27 C 3.604310 3.567582 2.533092 3.629269 3.682436 28 C 4.236472 4.702373 3.806423 4.779020 4.685252 29 C 4.540024 5.064189 4.350954 5.133801 5.126506 30 C 4.234089 4.383328 3.849062 4.427637 4.659268 31 C 3.577142 3.107886 2.563009 3.125079 3.625367 32 H 3.131745 4.461319 5.201032 6.635849 7.615259 33 H 1.080481 2.855222 3.537822 4.813280 5.837735 34 H 4.371089 2.654321 1.924552 2.489225 3.077222 35 H 4.873972 2.750370 2.166518 1.092136 2.154568 36 H 8.144398 5.732754 5.869369 4.953831 5.684021 37 H 8.577689 6.487570 6.781252 6.303491 7.067209 38 H 10.037539 8.262307 8.510645 8.263546 8.883169 39 H 8.598790 7.242872 6.914803 7.064625 7.216599 40 H 6.848884 5.128747 4.619404 4.608402 4.789675 41 H 3.909991 3.807478 2.725250 3.871178 3.833232 42 H 5.363548 6.108754 5.433806 6.185484 6.094428 43 H 4.889643 5.066411 4.698339 5.102188 5.372337 44 H 2.734620 1.090390 2.190282 2.808462 4.227283 45 H 3.309235 1.090326 2.180529 2.761523 4.198278 46 H 6.021912 4.220152 2.781450 2.169406 1.092019 47 H 6.795414 4.715573 3.510935 2.171636 1.092362 48 H 5.800454 4.242458 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034813 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538427 4.939309 3.764782 2.453884 2.420967 25 C 4.155795 3.756610 2.486834 3.720234 1.399825 26 C 3.866636 6.243162 5.748858 10.259908 6.750088 27 C 4.882331 7.241225 6.555604 10.499986 7.365003 28 C 6.138016 8.535042 7.909635 11.835974 8.746548 29 C 6.585709 8.991335 8.551655 12.881146 9.539875 30 C 5.874078 8.213813 7.955395 12.695043 9.080204 31 C 4.527638 6.847972 6.598200 11.452091 7.747497 32 H 6.810091 8.017865 7.115222 8.890637 7.194228 33 H 5.698033 7.609710 7.193098 11.233202 8.048760 34 H 2.454473 4.196852 3.177051 7.072823 3.773557 35 H 2.120030 4.267154 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611324 2.939978 37 H 4.822900 2.753580 2.729187 4.584795 2.161083 38 H 6.859612 5.077235 4.648684 2.675222 3.403700 39 H 6.179886 5.875674 4.633388 2.675752 3.403951 40 H 3.778460 4.022947 2.686423 4.593757 2.150867 41 H 4.904320 7.144037 6.284345 9.742313 6.906709 42 H 7.650923 10.059155 9.629518 13.899876 10.611806 43 H 6.517582 8.772658 8.654723 13.586565 9.854593 44 H 3.356924 5.096213 4.951636 9.788387 6.059768 45 H 2.578856 3.930241 3.508492 8.030218 4.423002 46 H 2.771844 4.806170 4.202773 8.590970 5.103259 47 H 2.697497 4.501158 4.416763 9.468423 5.611688 48 H 3.440342 5.716545 5.412661 10.250096 6.538718 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006317 9.043041 8.998964 7.905688 6.703361 27 C 8.679779 9.582250 9.339092 8.133338 7.057958 28 C 10.062980 10.965588 10.699706 9.473842 8.422835 29 C 10.818802 11.821092 11.682114 10.511745 9.379256 30 C 10.293924 11.396720 11.420310 10.344045 9.121983 31 C 8.937352 10.064551 10.148257 9.122583 7.868150 32 H 7.952033 8.385288 8.109590 7.361003 6.873102 33 H 9.046254 10.004219 10.065953 9.180701 8.133518 34 H 5.092806 5.979291 5.819169 4.709993 3.527835 35 H 6.793352 8.061478 8.385841 7.534762 6.162477 36 H 2.942574 4.261896 5.272327 5.281337 4.281179 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157467 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240190 9.027738 8.652635 7.394136 6.420582 42 H 11.896824 12.887980 12.721021 11.531020 10.420441 43 H 11.021275 12.176241 12.283214 11.253317 9.998527 44 H 6.997132 8.149465 8.469833 7.717770 6.493589 45 H 5.341397 6.429007 6.724719 6.024221 4.851300 46 H 6.461986 7.449120 7.319540 6.159825 4.928349 47 H 6.817014 7.974527 8.117421 7.144887 5.828559 48 H 7.844305 8.946468 8.938418 7.825018 6.542906 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561929 5.495508 6.274126 7.041953 7.094945 33 H 3.048135 3.539565 3.914421 3.897671 3.446139 34 H 3.196837 3.609067 4.993439 5.876958 5.635022 35 H 2.758250 4.039956 4.998499 5.055461 4.099254 36 H 7.296792 8.316403 9.605175 10.031076 9.209061 37 H 8.304773 9.118919 10.487701 11.129114 10.479913 38 H 10.014362 10.598374 11.982577 12.807933 12.337839 39 H 8.132896 8.176148 9.463660 10.594396 10.568298 40 H 5.898902 6.138716 7.481896 8.487254 8.321013 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751988 3.992006 4.927433 4.986588 4.058077 45 H 3.461333 4.469252 5.690133 6.121478 5.430690 46 H 3.332370 3.678453 4.770900 5.476437 5.248627 47 H 4.010329 4.743111 5.666998 5.990326 5.425993 48 H 2.668834 3.205870 3.956870 4.271318 3.876157 31 32 33 34 35 31 C 0.000000 32 H 6.402698 0.000000 33 H 2.984573 4.162574 0.000000 34 H 4.434894 5.021160 4.936246 0.000000 35 H 2.823618 7.125725 4.719644 3.491901 0.000000 36 H 7.845587 8.831621 8.538826 5.237016 5.212244 37 H 9.101226 8.409844 9.218414 5.623275 6.806153 38 H 10.991056 9.131617 10.836229 7.000011 8.928296 39 H 9.423251 7.408994 9.460353 4.996429 8.072324 40 H 7.125156 6.520553 7.560781 2.753158 5.623830 41 H 3.366997 5.156423 4.121484 3.169296 4.522482 42 H 3.386794 7.800810 4.659702 6.930344 6.062784 43 H 2.135572 7.887683 3.963416 6.556608 4.571931 44 H 2.820926 5.160792 2.697734 3.633230 2.563469 45 H 4.113564 4.604311 3.797372 2.539285 3.069944 46 H 4.259117 7.388515 6.178319 2.649080 3.061377 47 H 4.433048 8.585714 6.758485 3.890608 2.512757 48 H 3.077183 7.833864 5.640292 3.743941 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726917 2.457519 0.000000 39 H 6.291723 4.957230 4.303253 0.000000 40 H 4.747345 4.297982 4.956500 2.472230 0.000000 41 H 8.219774 8.790849 10.066174 7.334443 5.456624 42 H 11.095008 12.212188 13.879320 11.572927 9.508748 43 H 9.718833 11.123541 13.085576 11.529988 9.239112 44 H 5.986364 7.000460 8.945729 8.242420 6.075850 45 H 4.835816 5.446917 7.241081 6.598841 4.560824 46 H 5.817042 6.899465 8.476106 6.381093 4.040954 47 H 5.393130 7.007472 8.908416 7.555922 5.157724 48 H 6.714358 8.125950 9.937002 8.086132 5.700468 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474768 5.983510 4.537925 0.000000 45 H 4.538613 7.176634 6.087115 1.772036 0.000000 46 H 3.518027 6.436379 6.083101 4.762112 4.410769 47 H 4.911944 6.909856 6.006488 4.907693 4.852654 48 H 3.563800 5.172615 4.574438 4.424438 4.755952 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 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 3126.4900503548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475947136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000001 0.000000 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3657 3480. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2908 1512. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000134 0.000001813 0.000001156 2 9 0.000000382 0.000001844 0.000001226 3 9 -0.000001516 -0.000000445 -0.000000664 4 8 -0.000000546 -0.000000262 -0.000000197 5 7 0.000001517 -0.000000258 0.000000050 6 7 0.000001692 -0.000001296 -0.000000334 7 7 0.000001999 -0.000001301 -0.000000304 8 7 -0.000000377 0.000000474 -0.000000012 9 7 -0.000000126 -0.000003144 -0.000002003 10 6 0.000001922 -0.000001657 -0.000000565 11 6 0.000001833 -0.000000534 0.000000127 12 6 0.000001116 0.000000216 0.000000408 13 6 -0.000000086 0.000000371 0.000000270 14 6 -0.000000620 0.000001212 0.000000662 15 6 -0.000001655 0.000001328 0.000000463 16 6 -0.000000179 0.000001033 0.000000662 17 6 0.000000109 0.000001196 0.000000776 18 6 -0.000000065 0.000000473 0.000000234 19 6 -0.000000188 -0.000002432 -0.000001632 20 6 0.000000000 -0.000000417 -0.000000201 21 6 0.000000518 -0.000000427 -0.000000132 22 6 0.000000482 -0.000001178 -0.000000576 23 6 -0.000000070 -0.000001787 -0.000001053 24 6 -0.000000581 -0.000001731 -0.000001214 25 6 -0.000000613 -0.000001020 -0.000000753 26 6 -0.000000346 0.000000514 0.000000353 27 6 -0.000000832 0.000000025 -0.000000219 28 6 -0.000001073 0.000000152 -0.000000194 29 6 -0.000000698 0.000000740 0.000000283 30 6 -0.000000309 0.000001380 0.000000726 31 6 -0.000000076 0.000001238 0.000000843 32 1 0.000002257 -0.000002396 -0.000000933 33 1 0.000001686 0.000000023 0.000000462 34 1 -0.000000359 -0.000000288 -0.000000405 35 1 -0.000000207 0.000001773 0.000001041 36 1 0.000000427 0.000001364 0.000000976 37 1 0.000000855 0.000000103 0.000000261 38 1 0.000000855 -0.000001181 -0.000000559 39 1 -0.000001009 -0.000002206 -0.000001614 40 1 -0.000000977 -0.000000922 -0.000000831 41 1 -0.000001033 -0.000000556 -0.000000588 42 1 -0.000000945 0.000000872 0.000000329 43 1 -0.000000072 0.000001952 0.000001171 44 1 0.000001335 0.000000911 0.000000874 45 1 0.000001219 0.000000233 0.000000471 46 1 -0.000001966 0.000000791 0.000000001 47 1 -0.000001948 0.000001893 0.000000691 48 1 -0.000001866 0.000001515 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000142 RMS 0.000000034 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 184 185 186 187 188 189 190 191 193 195 196 197 198 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 233 234 235 236 DE= -2.08D-10 DEPred=-1.84D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00054 0.00126 0.00234 0.00401 Eigenvalues --- 0.00468 0.00658 0.00751 0.00921 0.01150 Eigenvalues --- 0.01362 0.01594 0.01608 0.01687 0.01801 Eigenvalues --- 0.01861 0.01906 0.01967 0.02003 0.02078 Eigenvalues --- 0.02100 0.02158 0.02197 0.02254 0.02295 Eigenvalues --- 0.02319 0.02356 0.02511 0.02578 0.02815 Eigenvalues --- 0.02874 0.03230 0.03352 0.03603 0.04220 Eigenvalues --- 0.04437 0.04585 0.04862 0.05093 0.05396 Eigenvalues --- 0.05462 0.05602 0.05909 0.06319 0.06839 Eigenvalues --- 0.07358 0.07581 0.07932 0.08449 0.10057 Eigenvalues --- 0.11143 0.11802 0.11984 0.13201 0.13616 Eigenvalues --- 0.14083 0.14532 0.14683 0.14819 0.15092 Eigenvalues --- 0.15293 0.15414 0.15735 0.15867 0.15912 Eigenvalues --- 0.16296 0.16623 0.17584 0.18178 0.18670 Eigenvalues --- 0.19527 0.20473 0.21155 0.21471 0.21778 Eigenvalues --- 0.22222 0.22388 0.22491 0.22646 0.23297 Eigenvalues --- 0.23725 0.24658 0.25289 0.25777 0.26063 Eigenvalues --- 0.26893 0.28052 0.28743 0.29353 0.29786 Eigenvalues --- 0.30893 0.31253 0.32106 0.32730 0.33234 Eigenvalues --- 0.34013 0.34111 0.34344 0.34461 0.34729 Eigenvalues --- 0.34860 0.35254 0.35426 0.35488 0.35612 Eigenvalues --- 0.35714 0.35742 0.35938 0.36233 0.36408 Eigenvalues --- 0.36987 0.37519 0.38098 0.38455 0.39691 Eigenvalues --- 0.40158 0.40588 0.42399 0.43196 0.43500 Eigenvalues --- 0.43922 0.44809 0.45528 0.45882 0.46830 Eigenvalues --- 0.47056 0.48164 0.48365 0.49387 0.49819 Eigenvalues --- 0.50715 0.51535 0.52449 0.55353 0.61389 Eigenvalues --- 0.61829 0.65545 1.25549 Eigenvalue 1 is 9.81D-08 Eigenvector: D54 D55 D57 D56 D58 1 -0.24300 -0.23146 -0.22573 -0.21627 -0.21419 D60 D75 D59 D61 D76 1 -0.20791 0.20003 -0.19900 -0.19638 0.18633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 236 235 234 233 232 RFO step: Lambda=-7.66274485D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.43284 0.03446 0.00574 0.13600 0.39097 Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27559 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06041 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 -0.00001 -0.00001 3.13808 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 -0.00001 -0.00001 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D94 0.00301 0.00000 0.00000 0.00001 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D100 0.00331 0.00000 0.00000 0.00001 0.00001 0.00332 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00001 0.00001 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14033 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 -0.00001 -0.00001 3.13179 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 -0.00001 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.284617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992880 7.927242 6.676610 2 9 0 -2.008219 10.811963 2.835796 3 9 0 2.410650 9.471197 -0.001261 4 8 0 1.072963 8.393575 4.469786 5 7 0 1.117567 11.168651 5.085058 6 7 0 2.150458 10.905413 5.917308 7 7 0 2.702102 12.547878 4.464188 8 7 0 -0.511197 7.358216 6.485999 9 7 0 3.789635 4.282816 11.979349 10 6 0 3.071535 11.757028 5.506377 11 6 0 1.466694 12.143147 4.227434 12 6 0 -0.104992 10.395909 5.144852 13 6 0 -0.064658 9.168950 4.192750 14 6 0 -1.365136 8.319004 4.371655 15 6 0 -1.373274 7.103726 3.433125 16 6 0 -1.499137 7.858967 5.799888 17 6 0 -2.209199 7.235591 8.040145 18 6 0 -0.890810 7.007271 7.765116 19 6 0 2.997918 4.745159 11.268976 20 6 0 0.109865 6.429477 8.681370 21 6 0 -0.108328 6.399024 10.064151 22 6 0 0.832864 5.844359 10.916436 23 6 0 2.017671 5.317015 10.389945 24 6 0 2.251547 5.349811 9.010911 25 6 0 1.300914 5.903296 8.167521 26 6 0 0.061706 9.652642 2.750732 27 6 0 1.187192 9.326283 1.996235 28 6 0 1.312095 9.800862 0.700745 29 6 0 0.351369 10.601331 0.105449 30 6 0 -0.777132 10.933120 0.846802 31 6 0 -0.900394 10.457871 2.141107 32 1 0 4.041883 11.814006 5.978975 33 1 0 0.798892 12.522202 3.467303 34 1 0 0.906304 7.948046 5.319926 35 1 0 -2.219954 8.956343 4.135340 36 1 0 -2.757680 7.021907 8.945362 37 1 0 -1.011582 6.826170 10.485608 38 1 0 0.658266 5.826240 11.985994 39 1 0 3.170437 4.941494 8.606024 40 1 0 1.475870 5.925066 7.098392 41 1 0 1.960866 8.706609 2.429091 42 1 0 0.483677 10.955172 -0.909701 43 1 0 -1.560761 11.556271 0.432861 44 1 0 -0.945935 11.045315 4.899827 45 1 0 -0.211066 10.061046 6.177045 46 1 0 -0.493713 6.482367 3.614218 47 1 0 -2.269547 6.501866 3.599601 48 1 0 -1.364709 7.426094 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903368 0.000000 3 F 8.727880 5.419681 0.000000 4 O 4.649582 4.244079 4.789669 0.000000 5 N 5.471338 3.867421 5.515800 2.842814 0.000000 6 N 5.991658 5.176779 6.095419 3.092838 1.352330 7 N 7.660150 5.277517 5.430575 4.462327 2.190548 8 N 2.553209 5.243418 7.422023 2.765257 4.374348 9 N 9.348979 12.643158 13.128439 8.981770 10.103757 10 C 7.267313 5.816275 5.999655 4.047422 2.083672 11 C 6.607580 3.972874 5.090405 3.777969 1.344267 12 C 4.096400 3.021111 5.802243 2.419222 1.447534 13 C 4.035577 2.884137 4.879367 1.404328 2.488509 14 C 2.848832 2.997877 5.891222 2.441212 3.846198 15 C 3.717727 3.809329 5.631874 2.953380 5.045472 16 C 1.733370 4.214877 7.179070 2.944601 4.279267 17 C 1.718070 6.317918 9.539662 4.986079 5.938760 18 C 2.539664 6.326333 8.791313 4.078902 5.341664 19 C 8.191773 11.531958 12.235137 7.952697 9.112509 20 C 3.986149 7.606786 9.483340 4.745806 6.033961 21 C 4.704415 8.679443 10.821091 6.055625 7.003108 22 C 6.078721 9.901798 11.612040 6.936530 7.901526 23 C 6.760752 10.171894 11.197715 6.738396 7.949444 24 C 6.292546 9.279696 9.911124 5.592439 7.110353 25 C 4.975524 7.966974 8.982785 4.463933 6.104028 26 C 5.264980 2.373995 3.622696 2.358609 2.976945 27 C 6.429325 3.622535 2.346879 2.646024 3.597220 28 C 7.599620 4.074955 1.344735 4.030299 4.596835 29 C 7.843144 3.614805 2.351430 4.943917 5.070051 30 C 6.923257 2.342296 3.608100 4.795639 4.648459 31 C 5.599407 1.354714 4.065252 3.684861 3.639261 32 H 8.067311 6.891110 6.626680 4.774043 3.125251 33 H 6.766892 3.347177 4.892579 4.257422 2.133257 34 H 4.128518 4.781984 5.735684 0.974171 3.236060 35 H 2.848599 2.275296 6.230492 3.357359 4.115254 36 H 2.454015 7.228625 10.618508 6.048643 6.864034 37 H 4.432422 8.683286 11.343820 6.556844 7.249576 38 H 6.777510 10.756101 12.651120 7.953400 8.739292 39 H 7.115041 9.725041 9.756067 5.781412 7.442376 40 H 4.914910 7.361411 7.990866 3.628422 5.628239 41 H 6.571790 4.511270 2.587182 2.247398 3.718463 42 H 8.877326 4.500978 2.596280 5.987313 6.031959 43 H 7.362419 2.555056 4.506450 5.765059 5.382066 44 H 4.131503 2.333051 6.145337 3.360447 2.075467 45 H 3.541351 3.867503 6.737416 2.709967 2.045602 46 H 4.208532 4.652427 5.517256 2.615184 5.169222 47 H 3.467404 4.385046 6.609643 3.938040 5.954662 48 H 4.613143 3.475250 4.914437 3.347491 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471065 6.430055 0.000000 9 N 9.126557 11.223708 7.624443 0.000000 10 C 1.320036 1.359442 5.757185 9.913570 0.000000 11 C 2.203450 1.321398 5.648782 11.281536 2.088133 12 C 2.437896 3.601951 3.345334 9.962348 3.474718 13 C 3.300931 4.375591 2.955866 9.967999 4.273110 14 C 4.630113 5.868080 2.474424 10.036906 5.726399 15 C 5.748102 6.878268 3.182449 10.375505 6.760763 16 C 4.755435 6.435867 1.302892 8.885140 6.014322 17 C 6.081171 8.070239 2.305129 7.760298 7.399293 18 C 5.278183 7.382647 1.379641 6.862141 6.585004 19 C 8.204101 10.357368 6.482193 1.159830 9.076303 20 C 5.642522 7.870143 2.463316 5.387535 6.872763 21 C 6.527324 8.778753 3.726328 4.831195 7.719653 22 C 7.234750 9.490139 4.871040 3.508660 8.321060 23 C 7.159072 9.373816 5.079613 2.595309 8.150683 24 C 6.359663 8.525717 4.247543 3.509390 7.348916 25 C 5.550347 7.734887 2.868459 4.832155 6.669555 26 C 3.994937 4.276683 4.420953 11.309282 4.591415 27 C 4.335475 4.331791 5.188043 11.483546 4.666943 28 C 5.397724 4.862276 6.539119 12.798201 5.478715 29 C 6.091542 5.321052 7.209247 13.882896 6.156700 30 C 5.855047 5.272380 6.682155 13.748291 6.099402 31 C 4.875211 4.768942 5.351394 12.526719 5.365544 32 H 2.099246 2.151316 6.390749 9.632598 1.080819 33 H 3.231603 2.148639 6.123366 12.218304 3.147732 34 H 3.263557 5.011550 1.927936 8.129909 4.385354 35 H 5.106347 6.101959 3.316543 10.930942 6.141940 36 H 6.952736 8.968082 3.347873 7.718486 8.260008 37 H 6.892611 9.098730 4.065751 5.634855 8.110360 38 H 8.053172 10.292485 5.827910 3.491085 9.109531 39 H 6.621018 8.673593 4.887686 3.492361 7.487930 40 H 5.162740 7.232173 2.525348 5.645727 6.252395 41 H 4.127753 4.409807 4.938396 10.682779 4.473067 42 H 7.027708 6.028001 8.283975 14.885473 6.964627 43 H 6.654015 5.950369 7.440815 14.657806 6.873066 44 H 3.262283 3.969339 4.037281 10.875507 4.124864 45 H 2.521352 4.195803 2.736936 9.113742 3.755213 46 H 5.644396 6.908409 3.002423 9.651970 6.641785 47 H 6.655782 7.875219 3.486606 10.576296 7.731732 48 H 6.075132 6.861181 4.184984 11.331900 6.939160 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345459 1.553562 0.000000 14 C 4.760686 2.549378 1.563859 0.000000 15 C 5.838845 3.921355 2.560206 1.535515 0.000000 16 C 5.442698 2.967960 2.521245 1.506465 2.487528 17 C 7.220323 4.774728 4.810341 3.917148 4.684100 18 C 6.667102 4.355016 4.256429 3.668952 4.359842 19 C 10.327546 8.891790 8.889448 8.909638 9.277431 20 C 7.370519 5.318431 5.261452 4.931488 5.495305 21 C 8.339239 6.338344 6.492129 6.137621 6.787282 22 C 9.209735 7.409951 7.554231 7.334114 7.902720 23 C 9.212828 7.603412 7.588065 7.528289 7.942807 24 C 8.345481 6.779587 6.570031 6.589324 6.879479 25 C 7.381566 5.594343 5.322414 5.229920 5.568376 26 C 3.218269 2.512378 1.526218 2.538081 3.003631 27 C 3.604316 3.567580 2.533093 3.629271 3.682445 28 C 4.236477 4.702372 3.806424 4.779022 4.685259 29 C 4.540033 5.064192 4.350956 5.133802 5.126506 30 C 4.234099 4.383332 3.849062 4.427633 4.659261 31 C 3.577152 3.107890 2.563008 3.125073 3.625358 32 H 3.131745 4.461315 5.201019 6.635839 7.615249 33 H 1.080482 2.855222 3.537837 4.813287 5.837753 34 H 4.371092 2.654318 1.924552 2.489230 3.077234 35 H 4.873969 2.750369 2.166517 1.092135 2.154568 36 H 8.144402 5.732759 5.869368 4.953830 5.684015 37 H 8.577694 6.487574 6.781249 6.303489 7.067204 38 H 10.037536 8.262304 8.510639 8.263545 8.883169 39 H 8.598756 7.242844 6.914782 7.064621 7.216608 40 H 6.848870 5.128732 4.619390 4.608400 4.789681 41 H 3.909992 3.807474 2.725252 3.871185 3.833250 42 H 5.363558 6.108757 5.433808 6.185484 6.094427 43 H 4.889652 5.066415 4.698339 5.102182 5.372327 44 H 2.734617 1.090390 2.190286 2.808463 4.227287 45 H 3.309231 1.090325 2.180527 2.761524 4.198281 46 H 6.021932 4.220161 2.781459 2.169407 1.092020 47 H 6.795420 4.715578 3.510940 2.171640 1.092362 48 H 5.800457 4.242458 2.824758 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735001 6.613749 5.702314 0.000000 20 C 3.596563 2.537528 1.474692 4.227705 0.000000 21 C 4.716961 3.034815 2.503558 3.719629 1.400221 22 C 5.972934 4.411658 3.775478 2.453566 2.420870 23 C 6.316494 5.202781 4.266844 1.435478 2.792227 24 C 5.538427 4.939313 3.764782 2.453881 2.420967 25 C 4.155794 3.756612 2.486834 3.720232 1.399824 26 C 3.866633 6.243159 5.748854 10.259884 6.750079 27 C 4.882330 7.241223 6.555601 10.499960 7.364994 28 C 6.138016 8.535041 7.909633 11.835947 8.746540 29 C 6.585709 8.991336 8.551654 12.881122 9.539869 30 C 5.874075 8.213813 7.955393 12.695022 9.080199 31 C 4.527634 6.847971 6.598198 11.452070 7.747491 32 H 6.810088 8.017876 7.115228 8.890590 7.194224 33 H 5.698038 7.609714 7.193105 11.233175 8.048760 34 H 2.454475 4.196850 3.177048 7.072803 3.773549 35 H 2.120031 4.267155 4.329063 9.790252 5.699078 36 H 3.489786 1.079773 2.208710 6.611329 2.939979 37 H 4.822899 2.753580 2.729186 4.584797 2.161084 38 H 6.859612 5.077238 4.648685 2.675224 3.403701 39 H 6.179885 5.875678 4.633388 2.675748 3.403950 40 H 3.778460 4.022948 2.686422 4.593755 2.150865 41 H 4.904323 7.144037 6.284343 9.742286 6.906701 42 H 7.650922 10.059156 9.629517 13.899851 10.611799 43 H 6.517578 8.772658 8.654722 13.586545 9.854588 44 H 3.356926 5.096217 4.951638 9.788361 6.059764 45 H 2.578861 3.930251 3.508499 8.030193 4.423000 46 H 2.771833 4.806149 4.202757 8.590967 5.103247 47 H 2.697502 4.501158 4.416771 9.468448 5.611703 48 H 3.440340 5.716540 5.412656 10.250091 6.538713 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399662 0.000000 24 C 2.789117 2.426575 1.399110 0.000000 25 C 2.414315 2.789100 2.407621 1.386130 0.000000 26 C 8.006312 9.043032 8.998947 7.905669 6.703345 27 C 8.679774 9.582240 9.339074 8.133318 7.057942 28 C 10.062975 10.965579 10.699688 9.473821 8.422820 29 C 10.818800 11.821085 11.682098 10.511726 9.379241 30 C 10.293922 11.396715 11.420295 10.344027 9.121969 31 C 8.937350 10.064545 10.148243 9.122566 7.868137 32 H 7.952040 8.385286 8.109562 7.360961 6.873073 33 H 9.046256 10.004215 10.065938 9.180685 8.133510 34 H 5.092800 5.979282 5.819154 4.709976 3.527820 35 H 6.793353 8.061477 8.385837 7.534759 6.162475 36 H 2.942573 4.261896 5.272329 5.281341 4.281181 37 H 1.084411 2.133435 3.385716 3.873290 3.401891 38 H 2.146911 1.083866 2.157467 3.408320 3.872941 39 H 3.873091 3.408433 2.156910 1.083981 2.147665 40 H 3.395592 3.872652 3.390811 2.142504 1.083568 41 H 8.240185 9.027729 8.652617 7.394115 6.420566 42 H 11.896822 12.887973 12.721005 11.531000 10.420426 43 H 11.021275 12.176236 12.283201 11.253301 9.998513 44 H 6.997131 8.149457 8.469816 7.717750 6.493575 45 H 5.341400 6.429002 6.724703 6.024201 4.851285 46 H 6.461974 7.449111 7.319534 6.159824 4.928345 47 H 6.817026 7.974543 8.117443 7.144914 5.828582 48 H 7.844301 8.946464 8.938414 7.825014 6.542901 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405804 1.385324 0.000000 29 C 2.825144 2.428872 1.384963 0.000000 30 C 2.442995 2.785981 2.380801 1.390397 0.000000 31 C 1.394874 2.378969 2.720554 2.394034 1.384298 32 H 5.561911 5.495474 6.274090 7.041929 7.094932 33 H 3.048162 3.539592 3.914450 3.897702 3.446166 34 H 3.196834 3.609066 4.993439 5.876959 5.635021 35 H 2.758250 4.039959 4.998502 5.055463 4.099251 36 H 7.296790 8.316401 9.605174 10.031078 9.209062 37 H 8.304769 9.118915 10.487698 11.129114 10.479913 38 H 10.014354 10.598365 11.982569 12.807928 12.337835 39 H 8.132870 8.176120 9.463632 10.594370 10.568274 40 H 5.898884 6.138698 7.481879 8.487238 8.320998 41 H 2.145982 1.081634 2.146037 3.402905 3.867509 42 H 3.908122 3.404802 2.147614 1.083161 2.162274 43 H 3.410092 3.868879 3.377355 2.162256 1.083392 44 H 2.751997 3.992010 4.927440 4.986600 4.058090 45 H 3.461331 4.469247 5.690130 6.121480 5.430693 46 H 3.332378 3.678474 4.770920 5.476448 5.248630 47 H 4.010325 4.743117 5.667001 5.990319 5.425976 48 H 2.668827 3.205870 3.956870 4.271313 3.876146 31 32 33 34 35 31 C 0.000000 32 H 6.402689 0.000000 33 H 2.984598 4.162574 0.000000 34 H 4.434892 5.021140 4.936258 0.000000 35 H 2.823613 7.125716 4.719645 3.491904 0.000000 36 H 7.845587 8.831632 8.538827 5.237012 5.212246 37 H 9.101225 8.409861 9.218416 5.623269 6.806152 38 H 10.991052 9.131620 10.836225 7.000003 8.928296 39 H 9.423228 7.408929 9.460328 4.996408 8.072320 40 H 7.125141 6.520517 7.560774 2.753143 5.623827 41 H 3.366996 5.156377 4.121506 3.169297 4.522489 42 H 3.386797 7.800787 4.659732 6.930344 6.062786 43 H 2.135573 7.887675 3.963436 6.556607 4.571926 44 H 2.820939 5.160792 2.697729 3.633228 2.563468 45 H 4.113567 4.604311 3.797368 2.539278 3.069944 46 H 4.259117 7.388510 6.178350 2.649095 3.061377 47 H 4.433031 8.585709 6.758496 3.890628 2.512754 48 H 3.077171 7.833841 5.640307 3.743944 2.474052 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726917 2.457521 0.000000 39 H 6.291728 4.957229 4.303252 0.000000 40 H 4.747347 4.297980 4.956500 2.472231 0.000000 41 H 8.219774 8.790845 10.066165 7.334416 5.456608 42 H 11.095009 12.212187 13.879314 11.572900 9.508731 43 H 9.718835 11.123541 13.085573 11.529965 9.239096 44 H 5.986366 7.000460 8.945723 8.242393 6.075836 45 H 4.835823 5.446922 7.241078 6.598812 4.560808 46 H 5.817022 6.899449 8.476095 6.381098 4.040955 47 H 5.393132 7.007477 8.908431 7.555955 5.157750 48 H 6.714356 8.125944 9.936999 8.086130 5.700464 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518634 0.000000 44 H 4.474771 5.983522 4.537937 0.000000 45 H 4.538606 7.176635 6.087119 1.772033 0.000000 46 H 3.518058 6.436390 6.083101 4.762120 4.410772 47 H 4.911963 6.909847 6.006466 4.907694 4.852661 48 H 3.563808 5.172610 4.574427 4.424442 4.755952 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319488 0.0729773 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4910850950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4486294489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000020 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3078 1617. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2958 2779. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000729 0.000001505 0.000002209 2 9 0.000000934 0.000001579 0.000000249 3 9 -0.000001617 -0.000000520 -0.000000456 4 8 0.000000419 -0.000000266 -0.000000979 5 7 0.000000327 -0.000000715 -0.000000940 6 7 0.000002768 -0.000000909 0.000000485 7 7 0.000000522 -0.000001886 -0.000000547 8 7 -0.000000085 -0.000000289 0.000001628 9 7 -0.000000331 -0.000002656 -0.000002411 10 6 0.000002869 -0.000001726 -0.000000022 11 6 0.000002995 0.000000507 -0.000000474 12 6 0.000000319 -0.000000144 0.000000024 13 6 -0.000000299 0.000000623 -0.000000119 14 6 -0.000000979 0.000000304 0.000000262 15 6 -0.000000724 0.000001795 0.000000645 16 6 0.000000033 0.000001411 -0.000000013 17 6 0.000000246 0.000001396 0.000001294 18 6 0.000000767 0.000001024 -0.000000570 19 6 -0.000000158 -0.000003598 -0.000000712 20 6 -0.000001344 -0.000000086 0.000000548 21 6 0.000000363 0.000000018 -0.000001183 22 6 0.000001276 -0.000000982 -0.000000887 23 6 -0.000000152 -0.000001174 -0.000000545 24 6 -0.000001159 -0.000001338 -0.000001998 25 6 0.000000058 -0.000001716 -0.000000623 26 6 -0.000001115 0.000001989 -0.000000569 27 6 -0.000000110 -0.000000198 -0.000000541 28 6 -0.000000678 -0.000000434 0.000000023 29 6 -0.000002863 0.000001479 0.000001355 30 6 0.000000465 0.000000765 0.000000790 31 6 0.000000077 0.000002036 0.000001008 32 1 0.000002202 -0.000002250 -0.000000885 33 1 0.000001859 -0.000000314 0.000000689 34 1 -0.000000763 -0.000000872 0.000000423 35 1 -0.000000276 0.000001794 0.000001180 36 1 0.000000183 0.000001323 0.000000559 37 1 0.000000831 -0.000000256 0.000000368 38 1 0.000000802 -0.000001205 -0.000000293 39 1 -0.000000844 -0.000002516 -0.000001792 40 1 -0.000000793 -0.000000778 -0.000001125 41 1 -0.000000998 -0.000000721 -0.000000500 42 1 -0.000000866 0.000000955 0.000000338 43 1 0.000000126 0.000001789 0.000001197 44 1 0.000001425 0.000000732 0.000000465 45 1 0.000001108 -0.000000047 0.000001297 46 1 -0.000002159 0.000000941 -0.000000155 47 1 -0.000002036 0.000002068 0.000001016 48 1 -0.000001894 0.000001563 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003598 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001730 RMS 0.000000370 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 DE= 2.96D-11 DEPred=-4.28D-12 R=-6.90D+00 Trust test=-6.90D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00293 0.00307 0.00420 0.00555 Eigenvalues --- 0.00577 0.00756 0.00933 0.01178 0.01358 Eigenvalues --- 0.01525 0.01653 0.01744 0.01755 0.01804 Eigenvalues --- 0.01859 0.01947 0.02070 0.02100 0.02119 Eigenvalues --- 0.02177 0.02184 0.02212 0.02237 0.02313 Eigenvalues --- 0.02321 0.02482 0.02550 0.02576 0.02774 Eigenvalues --- 0.02984 0.03329 0.03486 0.04092 0.04353 Eigenvalues --- 0.04649 0.04728 0.05029 0.05113 0.05321 Eigenvalues --- 0.05465 0.05551 0.06367 0.06458 0.07215 Eigenvalues --- 0.07373 0.07524 0.07934 0.08454 0.10323 Eigenvalues --- 0.11554 0.12362 0.12706 0.13326 0.13793 Eigenvalues --- 0.14083 0.14691 0.14831 0.14966 0.15094 Eigenvalues --- 0.15327 0.15531 0.15637 0.15772 0.15935 Eigenvalues --- 0.16466 0.17083 0.18426 0.18950 0.19315 Eigenvalues --- 0.20219 0.20679 0.21029 0.21429 0.21840 Eigenvalues --- 0.22147 0.22624 0.22865 0.23002 0.23441 Eigenvalues --- 0.23470 0.24805 0.25087 0.25735 0.26408 Eigenvalues --- 0.27590 0.27818 0.28168 0.29117 0.29850 Eigenvalues --- 0.31048 0.31205 0.31996 0.32356 0.33105 Eigenvalues --- 0.33445 0.34116 0.34299 0.34574 0.34956 Eigenvalues --- 0.35029 0.35096 0.35398 0.35451 0.35583 Eigenvalues --- 0.35734 0.35741 0.36117 0.36212 0.36489 Eigenvalues --- 0.36913 0.37142 0.37769 0.38145 0.38744 Eigenvalues --- 0.40023 0.40633 0.41806 0.42800 0.43221 Eigenvalues --- 0.43465 0.43962 0.45029 0.45626 0.46440 Eigenvalues --- 0.46966 0.47366 0.47805 0.49045 0.49397 Eigenvalues --- 0.50168 0.50381 0.51018 0.52513 0.57908 Eigenvalues --- 0.61046 0.63370 1.26347 Eigenvalue 1 is 3.45D-07 Eigenvector: D57 D54 D58 D55 D59 1 -0.29942 -0.29154 -0.27980 -0.27192 -0.26988 D56 D60 D61 D62 D28 1 -0.26200 -0.26180 -0.24217 -0.23225 -0.12494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 237 236 235 234 233 RFO step: Lambda=-6.98026459D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02578 0.66544 0.08025 0.00582 0.22271 Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06041 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64393 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00001 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00001 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98475 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 -0.00001 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13978 0.00000 0.00000 0.00000 0.00000 2.13978 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11870 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 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0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13808 0.00000 0.00001 0.00000 0.00002 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00001 0.00001 0.00001 0.00617 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14150 0.00000 -0.00001 0.00000 -0.00001 3.14148 D94 0.00301 0.00000 -0.00001 0.00000 -0.00001 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00409 D96 3.14060 0.00000 0.00000 0.00000 0.00001 3.14061 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13847 0.00000 -0.00001 0.00000 -0.00001 3.13845 D100 0.00332 0.00000 -0.00001 0.00000 -0.00001 0.00331 D101 -3.10955 0.00000 0.00000 0.00001 0.00001 -3.10954 D102 0.02705 0.00000 0.00000 0.00001 0.00001 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 -0.00001 -0.00001 -0.00002 -0.02231 D106 3.10856 0.00000 0.00000 -0.00001 0.00000 3.10856 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00269 0.00000 0.00000 0.00000 -0.00001 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 -0.00001 -0.00086 D116 3.14015 0.00000 0.00000 0.00000 -0.00001 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00001 0.00067 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14033 0.00000 0.00000 0.00000 0.00001 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13179 0.00000 0.00001 0.00000 0.00001 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00873 0.00000 0.00001 0.00001 0.00001 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.089320D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992870 7.927232 6.676611 2 9 0 -2.008226 10.811957 2.835799 3 9 0 2.410642 9.471225 -0.001271 4 8 0 1.072968 8.393570 4.469773 5 7 0 1.117567 11.168647 5.085040 6 7 0 2.150458 10.905429 5.917297 7 7 0 2.702088 12.547885 4.464161 8 7 0 -0.511184 7.358216 6.486004 9 7 0 3.789597 4.282769 11.979375 10 6 0 3.071528 11.757049 5.506359 11 6 0 1.466687 12.143139 4.227407 12 6 0 -0.104987 10.395898 5.144845 13 6 0 -0.064655 9.168943 4.192741 14 6 0 -1.365129 8.318994 4.371654 15 6 0 -1.373263 7.103718 3.433122 16 6 0 -1.499125 7.858961 5.799889 17 6 0 -2.209186 7.235591 8.040148 18 6 0 -0.890795 7.007281 7.765123 19 6 0 2.997889 4.745126 11.269001 20 6 0 0.109875 6.429486 8.681381 21 6 0 -0.108319 6.399045 10.064161 22 6 0 0.832866 5.844373 10.916450 23 6 0 2.017664 5.317006 10.389964 24 6 0 2.251541 5.349790 9.010930 25 6 0 1.300919 5.903285 8.167537 26 6 0 0.061703 9.652644 2.750727 27 6 0 1.187188 9.326289 1.996225 28 6 0 1.312090 9.800880 0.700740 29 6 0 0.351364 10.601361 0.105457 30 6 0 -0.777137 10.933140 0.846812 31 6 0 -0.900396 10.457880 2.141113 32 1 0 4.041875 11.814041 5.978956 33 1 0 0.798880 12.522179 3.467273 34 1 0 0.906306 7.948033 5.319909 35 1 0 -2.219949 8.956330 4.135339 36 1 0 -2.757671 7.021902 8.945360 37 1 0 -1.011569 6.826201 10.485616 38 1 0 0.658266 5.826265 11.986008 39 1 0 3.170421 4.941448 8.606045 40 1 0 1.475878 5.925047 7.098407 41 1 0 1.960860 8.706606 2.429073 42 1 0 0.483673 10.955216 -0.909688 43 1 0 -1.560764 11.556296 0.432877 44 1 0 -0.945934 11.045301 4.899822 45 1 0 -0.211053 10.061031 6.177039 46 1 0 -0.493703 6.482359 3.614213 47 1 0 -2.269536 6.501857 3.599600 48 1 0 -1.364701 7.426087 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903366 0.000000 3 F 8.727884 5.419679 0.000000 4 O 4.649586 4.244081 4.789670 0.000000 5 N 5.471340 3.867414 5.515781 2.842815 0.000000 6 N 5.991664 5.176777 6.095415 3.092855 1.352332 7 N 7.660151 5.277506 5.430549 4.462330 2.190546 8 N 2.553209 5.243420 7.422035 2.765264 4.374347 9 N 9.348972 12.643181 13.128498 8.981808 10.103807 10 C 7.267317 5.816269 5.999646 4.047436 2.083672 11 C 6.607581 3.972863 5.090372 3.777966 1.344267 12 C 4.096399 3.021111 5.802234 2.419219 1.447535 13 C 4.035579 2.884139 4.879365 1.404327 2.488506 14 C 2.848832 2.997881 5.891227 2.441211 3.846196 15 C 3.717731 3.809332 5.631881 2.953373 5.045465 16 C 1.733371 4.214878 7.179075 2.944602 4.279265 17 C 1.718069 6.317913 9.539669 4.986084 5.938761 18 C 2.539663 6.326329 8.791324 4.078908 5.341660 19 C 8.191766 11.531978 12.235191 7.952733 9.112552 20 C 3.986147 7.606788 9.483361 4.745821 6.033967 21 C 4.704411 8.679438 10.821107 6.055637 7.003110 22 C 6.078716 9.901798 11.612065 6.936548 7.901537 23 C 6.760748 10.171906 11.197755 6.738424 7.949471 24 C 6.292544 9.279716 9.911171 5.592472 7.110388 25 C 4.975524 7.966989 8.982822 4.463959 6.104051 26 C 5.264982 2.373995 3.622694 2.358611 2.976933 27 C 6.429328 3.622536 2.346877 2.646025 3.597209 28 C 7.599623 4.074954 1.344734 4.030299 4.596815 29 C 7.843145 3.614800 2.351430 4.943916 5.070022 30 C 6.923259 2.342293 3.608098 4.795638 4.648434 31 C 5.599408 1.354713 4.065251 3.684861 3.639240 32 H 8.067319 6.891105 6.626675 4.774061 3.125251 33 H 6.766887 3.347157 4.892535 4.257411 2.133256 34 H 4.128517 4.781982 5.735685 0.974171 3.236070 35 H 2.848598 2.275298 6.230492 3.357358 4.115251 36 H 2.454010 7.228618 10.618515 6.048649 6.864040 37 H 4.432419 8.683275 11.343830 6.556852 7.249571 38 H 6.777503 10.756097 12.651142 7.953416 8.739300 39 H 7.115039 9.725071 9.756128 5.781453 7.442426 40 H 4.914912 7.361433 7.990907 3.628451 5.628266 41 H 6.571791 4.511272 2.587183 2.247398 3.718461 42 H 8.877329 4.500973 2.596279 5.987311 6.031926 43 H 7.362421 2.555053 4.506448 5.765059 5.382039 44 H 4.131498 2.333046 6.145326 3.360444 2.075465 45 H 3.541352 3.867506 6.737408 2.709963 2.045607 46 H 4.208536 4.652432 5.517269 2.615180 5.169218 47 H 3.467405 4.385046 6.609650 3.938034 5.954655 48 H 4.613145 3.475254 4.914442 3.347484 5.237763 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471072 6.430056 0.000000 9 N 9.126620 11.223780 7.624448 0.000000 10 C 1.320036 1.359443 5.757191 9.913648 0.000000 11 C 2.203452 1.321396 5.648781 11.281593 2.088133 12 C 2.437897 3.601950 3.345328 9.962376 3.474719 13 C 3.300940 4.375589 2.955871 9.968029 4.273116 14 C 4.630121 5.868077 2.474428 10.036918 5.726404 15 C 5.748108 6.878261 3.182458 10.375515 6.760767 16 C 4.755440 6.435865 1.302892 8.885144 6.014326 17 C 6.081177 8.070239 2.305128 7.760287 7.399298 18 C 5.278185 7.382645 1.379640 6.862139 6.585006 19 C 8.204158 10.357431 6.482198 1.159830 9.076371 20 C 5.642535 7.870153 2.463317 5.387533 6.872777 21 C 6.527331 8.778759 3.726327 4.831192 7.719662 22 C 7.234768 9.490157 4.871041 3.508657 8.321082 23 C 7.159110 9.373856 5.079617 2.595307 8.150728 24 C 6.359710 8.525765 4.247549 3.509389 7.348970 25 C 5.550382 7.734918 2.868465 4.832153 6.669592 26 C 3.994939 4.276669 4.420961 11.309319 4.591412 27 C 4.335480 4.331779 5.188053 11.483593 4.666945 28 C 5.397718 4.862249 6.539129 12.798249 5.478703 29 C 6.091525 5.321011 7.209254 13.882938 6.156675 30 C 5.855032 5.272344 6.682162 13.748325 6.099379 31 C 4.875200 4.768916 5.351400 12.526748 5.365529 32 H 2.099246 2.151315 6.390760 9.632691 1.080819 33 H 3.231604 2.148639 6.123358 12.218353 3.147733 34 H 3.263584 5.011563 1.927937 8.129946 4.385378 35 H 5.106352 6.101954 3.316546 10.930952 6.141942 36 H 6.952747 8.968088 3.347872 7.718472 8.260018 37 H 6.892609 9.098726 4.065750 5.634852 8.110359 38 H 8.053185 10.292500 5.827910 3.491082 9.109548 39 H 6.621085 8.673662 4.887694 3.492362 7.488007 40 H 5.162779 7.232207 2.525356 5.645725 6.252436 41 H 4.127769 4.409810 4.938405 10.682831 4.473083 42 H 7.027686 6.027952 8.283985 14.885517 6.964595 43 H 6.653996 5.950328 7.440822 14.657836 6.873038 44 H 3.262279 3.969335 4.037273 10.875530 4.124860 45 H 2.521351 4.195805 2.736924 9.113760 3.755213 46 H 5.644408 6.908407 3.002435 9.651983 6.641795 47 H 6.655788 7.875211 3.486614 10.576297 7.731735 48 H 6.075136 6.861170 4.184993 11.331914 6.939161 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345452 1.553560 0.000000 14 C 4.760680 2.549375 1.563860 0.000000 15 C 5.838833 3.921348 2.560201 1.535514 0.000000 16 C 5.442694 2.967954 2.521246 1.506466 2.487533 17 C 7.220323 4.774723 4.810343 3.917147 4.684105 18 C 6.667098 4.355006 4.256430 3.668953 4.359852 19 C 10.327595 8.891814 8.889476 8.909650 9.277441 20 C 7.370526 5.318428 5.261460 4.931493 5.495316 21 C 8.339242 6.338337 6.492134 6.137622 6.787291 22 C 9.209749 7.409951 7.554241 7.334118 7.902730 23 C 9.212859 7.603425 7.588085 7.528298 7.942819 24 C 8.345519 6.779606 6.570056 6.589337 6.879492 25 C 7.381590 5.594355 5.322434 5.229932 5.568390 26 C 3.218249 2.512372 1.526217 2.538086 3.003634 27 C 3.604294 3.567575 2.533091 3.629274 3.682446 28 C 4.236443 4.702363 3.806421 4.779027 4.685266 29 C 4.539988 5.064177 4.350952 5.133807 5.126519 30 C 4.234059 4.383320 3.849060 4.427641 4.659275 31 C 3.577122 3.107880 2.563006 3.125080 3.625368 32 H 3.131744 4.461315 5.201028 6.635847 7.615256 33 H 1.080482 2.855222 3.537823 4.813274 5.837730 34 H 4.371098 2.654318 1.924549 2.489220 3.077218 35 H 4.873963 2.750368 2.166517 1.092135 2.154567 36 H 8.144407 5.732757 5.869371 4.953828 5.684017 37 H 8.577690 6.487562 6.781250 6.303489 7.067214 38 H 10.037546 8.262301 8.510647 8.263547 8.883178 39 H 8.598810 7.242875 6.914816 7.064637 7.216620 40 H 6.848897 5.128747 4.619415 4.608415 4.789695 41 H 3.909983 3.807473 2.725250 3.871184 3.833241 42 H 5.363508 6.108741 5.433803 6.185491 6.094444 43 H 4.889611 5.066403 4.698338 5.102192 5.372344 44 H 2.734617 1.090390 2.190282 2.808458 4.227280 45 H 3.309237 1.090326 2.180526 2.761522 4.198276 46 H 6.021924 4.220157 2.781458 2.169407 1.092019 47 H 6.795407 4.715570 3.510934 2.171636 1.092362 48 H 5.800440 4.242451 2.824751 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226560 1.365987 0.000000 19 C 7.735005 6.613738 5.702312 0.000000 20 C 3.596564 2.537524 1.474691 4.227703 0.000000 21 C 4.716960 3.034811 2.503556 3.719626 1.400220 22 C 5.972934 4.411652 3.775476 2.453561 2.420869 23 C 6.316497 5.202774 4.266843 1.435477 2.792227 24 C 5.538432 4.939307 3.764782 2.453882 2.420968 25 C 4.155800 3.756608 2.486835 3.720231 1.399825 26 C 3.866636 6.243161 5.748858 10.259918 6.750091 27 C 4.882334 7.241228 6.555608 10.500003 7.365010 28 C 6.138020 8.535045 7.909640 11.835992 8.746556 29 C 6.585713 8.991337 8.551657 12.881160 9.539880 30 C 5.874079 8.213812 7.955395 12.695052 9.080206 31 C 4.527637 6.847970 6.598198 11.452097 7.747496 32 H 6.810095 8.017885 7.115235 8.890672 7.194244 33 H 5.698028 7.609708 7.193095 11.233216 8.048761 34 H 2.454468 4.196852 3.177052 7.072838 3.773564 35 H 2.120031 4.267153 4.329062 9.790261 5.699080 36 H 3.489785 1.079772 2.208711 6.611315 2.939976 37 H 4.822898 2.753580 2.729187 4.584792 2.161084 38 H 6.859611 5.077233 4.648683 2.675219 3.403699 39 H 6.179892 5.875670 4.633388 2.675751 3.403951 40 H 3.778467 4.022946 2.686424 4.593755 2.150867 41 H 4.904324 7.144041 6.284351 9.742334 6.906719 42 H 7.650928 10.059158 9.629522 13.899891 10.611812 43 H 6.517583 8.772657 8.654723 13.586572 9.854594 44 H 3.356918 5.096208 4.951625 9.788380 6.059757 45 H 2.578853 3.930245 3.508483 8.030208 4.422990 46 H 2.771838 4.806157 4.202770 8.590982 5.103263 47 H 2.697505 4.501163 4.416781 9.468452 5.611713 48 H 3.440344 5.716545 5.412665 10.250106 6.538725 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789117 2.426573 1.399110 0.000000 25 C 2.414314 2.789098 2.407619 1.386129 0.000000 26 C 8.006318 9.043044 8.998971 7.905700 6.703370 27 C 8.679786 9.582259 9.339106 8.133356 7.057972 28 C 10.062986 10.965597 10.699720 9.473860 8.422851 29 C 10.818805 11.821097 11.682125 10.511761 9.379269 30 C 10.293923 11.396721 11.420316 10.344057 9.121993 31 C 8.937349 10.064550 10.148261 9.122592 7.868157 32 H 7.952056 8.385315 8.109616 7.361026 6.873118 33 H 9.046254 10.004223 10.065962 9.180715 8.133528 34 H 5.092814 5.979302 5.819182 4.710007 3.527846 35 H 6.793351 8.061477 8.385844 7.534769 6.162484 36 H 2.942572 4.261892 5.272322 5.281332 4.281176 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146911 1.083867 2.157466 3.408319 3.872939 39 H 3.873091 3.408432 2.156910 1.083981 2.147664 40 H 3.395592 3.872650 3.390810 2.142503 1.083569 41 H 8.240200 9.027752 8.652653 7.394157 6.420599 42 H 11.896827 12.887986 12.721033 11.531037 10.420456 43 H 11.021273 12.176240 12.283218 11.253327 9.998535 44 H 6.997119 8.149453 8.469824 7.717765 6.493583 45 H 5.341387 6.428996 6.724707 6.024210 4.851288 46 H 6.461988 7.449126 7.319550 6.159841 4.928362 47 H 6.817035 7.974551 8.117450 7.144921 5.828591 48 H 7.844310 8.946475 8.938428 7.825031 6.542917 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385322 0.000000 29 C 2.825140 2.428871 1.384964 0.000000 30 C 2.442992 2.785982 2.380802 1.390395 0.000000 31 C 1.394872 2.378970 2.720554 2.394031 1.384298 32 H 5.561912 5.495479 6.274082 7.041907 7.094910 33 H 3.048130 3.539560 3.914404 3.897643 3.446112 34 H 3.196834 3.609066 4.993437 5.876956 5.635018 35 H 2.758250 4.039959 4.998503 5.055465 4.099255 36 H 7.296791 8.316406 9.605178 10.031077 9.209060 37 H 8.304770 9.118922 10.487702 11.129111 10.479907 38 H 10.014364 10.598381 11.982584 12.807935 12.337837 39 H 8.132911 8.176170 9.463684 10.594418 10.568315 40 H 5.898915 6.138734 7.481915 8.487272 8.321028 41 H 2.145983 1.081634 2.146037 3.402905 3.867509 42 H 3.908118 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377355 2.162253 1.083392 44 H 2.751988 3.992004 4.927428 4.986582 4.058074 45 H 3.461328 4.469243 5.690122 6.121468 5.430685 46 H 3.332386 3.678480 4.770932 5.476466 5.248647 47 H 4.010327 4.743118 5.667008 5.990332 5.425989 48 H 2.668829 3.205869 3.956877 4.271328 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402675 0.000000 33 H 2.984555 4.162574 0.000000 34 H 4.434889 5.021170 4.936254 0.000000 35 H 2.823617 7.125719 4.719631 3.491897 0.000000 36 H 7.845585 8.831646 8.538826 5.237017 5.212242 37 H 9.101218 8.409865 9.218407 5.623281 6.806148 38 H 10.991053 9.131645 10.836230 7.000022 8.928294 39 H 9.423265 7.409019 9.460374 4.996445 8.072334 40 H 7.125168 6.520564 7.560794 2.753170 5.623841 41 H 3.366997 5.156398 4.121487 3.169297 4.522485 42 H 3.386794 7.800756 4.659669 6.930342 6.062789 43 H 2.135573 7.887647 3.963383 6.556605 4.571933 44 H 2.820924 5.160787 2.697729 3.633226 2.563464 45 H 4.113561 4.604311 3.797373 2.539277 3.069946 46 H 4.259130 7.388525 6.178332 2.649080 3.061378 47 H 4.433040 8.585716 6.758473 3.890611 2.512750 48 H 3.077183 7.833846 5.640280 3.743928 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726914 2.457519 0.000000 39 H 6.291717 4.957230 4.303252 0.000000 40 H 4.747343 4.297982 4.956499 2.472229 0.000000 41 H 8.219779 8.790855 10.066187 7.334469 5.456643 42 H 11.095010 12.212185 13.879322 11.572951 9.508767 43 H 9.718831 11.123532 13.085571 11.530004 9.239126 44 H 5.986360 7.000443 8.945715 8.242420 6.075849 45 H 4.835822 5.446906 7.241069 6.598831 4.560814 46 H 5.817026 6.899463 8.476110 6.381112 4.040972 47 H 5.393132 7.007488 8.908439 7.555957 5.157759 48 H 6.714357 8.125953 9.937009 8.086147 5.700482 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518630 0.000000 44 H 4.474768 5.983502 4.537921 0.000000 45 H 4.538604 7.176622 6.087112 1.772038 0.000000 46 H 3.518055 6.436411 6.083120 4.762115 4.410767 47 H 4.911954 6.909865 6.006483 4.907685 4.852655 48 H 3.563796 5.172630 4.574447 4.424434 4.755947 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774570 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319505 0.0729769 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4908273276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4483716440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3606 3439. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3667 3559. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000005 0.000001765 0.000001226 2 9 0.000000616 0.000002070 0.000001353 3 9 -0.000001089 -0.000000776 -0.000000900 4 8 0.000000395 -0.000000690 -0.000000924 5 7 0.000000978 -0.000001014 0.000000881 6 7 0.000001788 -0.000001316 -0.000000748 7 7 0.000002896 -0.000001057 -0.000000577 8 7 0.000000033 0.000001182 -0.000000077 9 7 -0.000000133 -0.000002978 -0.000001884 10 6 0.000002704 -0.000001437 -0.000000736 11 6 0.000000709 -0.000000485 0.000000616 12 6 0.000000411 0.000000966 0.000000664 13 6 -0.000000783 0.000000659 0.000000638 14 6 0.000000157 0.000001054 -0.000000287 15 6 -0.000002072 0.000001228 0.000000790 16 6 -0.000000629 0.000000859 0.000000348 17 6 -0.000000824 0.000001929 0.000001388 18 6 0.000000300 -0.000000899 -0.000000059 19 6 0.000000932 -0.000002925 -0.000001247 20 6 -0.000000140 -0.000000603 -0.000000388 21 6 -0.000000071 0.000000306 -0.000000098 22 6 0.000000365 -0.000000933 -0.000000113 23 6 -0.000000728 -0.000001927 -0.000000478 24 6 -0.000000632 -0.000001743 -0.000002027 25 6 -0.000000486 -0.000001014 -0.000001456 26 6 -0.000000179 0.000000390 -0.000000234 27 6 -0.000000825 -0.000000187 0.000000370 28 6 -0.000001380 0.000000633 -0.000000385 29 6 -0.000000889 0.000000866 -0.000000074 30 6 -0.000000164 0.000001596 0.000001259 31 6 -0.000000750 0.000001215 -0.000000144 32 1 0.000002403 -0.000002200 -0.000000678 33 1 0.000002138 -0.000000044 0.000000454 34 1 -0.000000183 -0.000000771 0.000000605 35 1 -0.000000369 0.000001697 0.000001263 36 1 0.000000569 0.000001374 0.000001136 37 1 0.000001061 -0.000000208 0.000000070 38 1 0.000000805 -0.000001361 -0.000000671 39 1 -0.000000807 -0.000002034 -0.000001612 40 1 -0.000001067 -0.000000801 -0.000000655 41 1 -0.000001074 -0.000000435 -0.000000492 42 1 -0.000000934 0.000000729 0.000000346 43 1 -0.000000092 0.000001759 0.000001216 44 1 0.000001234 0.000000445 0.000001046 45 1 0.000001378 0.000000849 0.000000062 46 1 -0.000001887 0.000000930 -0.000000124 47 1 -0.000001880 0.000001858 0.000000655 48 1 -0.000001807 0.000001482 0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002978 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001387 RMS 0.000000302 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 DE= 8.91D-11 DEPred=-1.09D-10 R=-8.18D-01 Trust test=-8.18D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00251 0.00349 0.00484 0.00664 Eigenvalues --- 0.00719 0.00758 0.01111 0.01306 0.01408 Eigenvalues --- 0.01491 0.01642 0.01740 0.01819 0.01874 Eigenvalues --- 0.01914 0.01962 0.02058 0.02106 0.02162 Eigenvalues --- 0.02177 0.02205 0.02232 0.02245 0.02330 Eigenvalues --- 0.02435 0.02463 0.02625 0.02693 0.02860 Eigenvalues --- 0.03189 0.03349 0.03683 0.04028 0.04402 Eigenvalues --- 0.04626 0.04733 0.05071 0.05268 0.05398 Eigenvalues --- 0.05597 0.05776 0.06162 0.06749 0.06965 Eigenvalues --- 0.07254 0.07646 0.07896 0.08855 0.10483 Eigenvalues --- 0.11651 0.12253 0.13398 0.13595 0.13951 Eigenvalues --- 0.14363 0.14753 0.14900 0.15035 0.15257 Eigenvalues --- 0.15562 0.15607 0.15791 0.15902 0.16004 Eigenvalues --- 0.16581 0.17687 0.18847 0.18969 0.19714 Eigenvalues --- 0.20180 0.20566 0.21019 0.21704 0.21953 Eigenvalues --- 0.22343 0.22650 0.22845 0.23149 0.23330 Eigenvalues --- 0.24537 0.24924 0.25666 0.26082 0.26528 Eigenvalues --- 0.28290 0.28511 0.28806 0.29388 0.30043 Eigenvalues --- 0.30948 0.31145 0.32196 0.32807 0.33210 Eigenvalues --- 0.33770 0.34355 0.34477 0.34652 0.34819 Eigenvalues --- 0.35109 0.35297 0.35407 0.35542 0.35633 Eigenvalues --- 0.35762 0.35925 0.36134 0.36364 0.36514 Eigenvalues --- 0.37167 0.37806 0.38121 0.39043 0.39320 Eigenvalues --- 0.39964 0.41246 0.41705 0.43036 0.43838 Eigenvalues --- 0.43966 0.44642 0.45383 0.45861 0.46644 Eigenvalues --- 0.47127 0.47486 0.47817 0.48816 0.49458 Eigenvalues --- 0.50502 0.51012 0.52361 0.52685 0.57895 Eigenvalues --- 0.61650 0.64940 1.26767 Eigenvalue 1 is 3.15D-06 Eigenvector: D60 D62 D57 D59 D61 1 0.24078 0.23982 0.23408 0.23312 0.21337 D58 D7 D5 D54 D56 1 0.20667 0.17690 0.17617 0.17408 0.17313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 238 237 236 235 234 RFO step: Lambda=-4.75430846D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13850 0.11949 0.67838 0.05871 0.00492 Iteration 1 RMS(Cart)= 0.00003971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00001 2.54118 R5 2.65379 0.00000 0.00000 -0.00001 0.00000 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55555 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00001 0.00001 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 -0.00001 0.00000 2.49707 R13 2.46211 0.00000 0.00000 -0.00001 -0.00001 2.46210 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95526 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 0.00001 0.00001 2.58135 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00001 0.00001 2.71267 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 -0.00001 -0.00001 2.64528 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00000 0.00000 0.00001 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 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-0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13977 0.00000 0.00000 -0.00002 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.458439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.927205 6.676597 2 9 0 -2.008215 10.811948 2.835818 3 9 0 2.410650 9.471248 -0.001274 4 8 0 1.072990 8.393566 4.469773 5 7 0 1.117569 11.168662 5.085034 6 7 0 2.150490 10.905450 5.917265 7 7 0 2.702066 12.547912 4.464111 8 7 0 -0.511176 7.358190 6.486003 9 7 0 3.789599 4.282812 11.979426 10 6 0 3.071544 11.757073 5.506295 11 6 0 1.466661 12.143161 4.227396 12 6 0 -0.104970 10.395884 5.144859 13 6 0 -0.064634 9.168935 4.192747 14 6 0 -1.365112 8.318993 4.371656 15 6 0 -1.373280 7.103742 3.433098 16 6 0 -1.499109 7.858946 5.799888 17 6 0 -2.209194 7.235559 8.040139 18 6 0 -0.890798 7.007247 7.765116 19 6 0 2.997891 4.745147 11.269038 20 6 0 0.109862 6.429450 8.681383 21 6 0 -0.108327 6.399044 10.064162 22 6 0 0.832859 5.844390 10.916468 23 6 0 2.017650 5.316997 10.389992 24 6 0 2.251515 5.349738 9.010952 25 6 0 1.300896 5.903227 8.167548 26 6 0 0.061718 9.652646 2.750733 27 6 0 1.187204 9.326304 1.996228 28 6 0 1.312095 9.800895 0.700742 29 6 0 0.351360 10.601363 0.105459 30 6 0 -0.777135 10.933142 0.846824 31 6 0 -0.900386 10.457882 2.141125 32 1 0 4.041904 11.814074 5.978865 33 1 0 0.798824 12.522209 3.467296 34 1 0 0.906347 7.948060 5.319930 35 1 0 -2.219921 8.956353 4.135362 36 1 0 -2.757679 7.021863 8.945351 37 1 0 -1.011573 6.826219 10.485605 38 1 0 0.658268 5.826311 11.986026 39 1 0 3.170392 4.941378 8.606077 40 1 0 1.475846 5.924963 7.098418 41 1 0 1.960883 8.706630 2.429074 42 1 0 0.483655 10.955208 -0.909690 43 1 0 -1.560774 11.556284 0.432890 44 1 0 -0.945935 11.045267 4.899853 45 1 0 -0.211001 10.061026 6.177059 46 1 0 -0.493691 6.482401 3.614105 47 1 0 -2.269527 6.501855 3.599618 48 1 0 -1.364800 7.426149 2.389522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903351 0.000000 3 F 8.727885 5.419681 0.000000 4 O 4.649594 4.244079 4.789676 0.000000 5 N 5.471359 3.867395 5.515778 2.842831 0.000000 6 N 5.991712 5.176764 6.095386 3.092863 1.352337 7 N 7.660173 5.277466 5.430511 4.462343 2.190549 8 N 2.553209 5.243417 7.422051 2.765279 4.374383 9 N 9.348978 12.643173 13.128539 8.981823 10.103827 10 C 7.267360 5.816241 5.999591 4.047440 2.083676 11 C 6.607589 3.972830 5.090373 3.777987 1.344267 12 C 4.096404 3.021112 5.802239 2.419216 1.447538 13 C 4.035583 2.884138 4.879369 1.404325 2.488511 14 C 2.848828 2.997867 5.891230 2.441215 3.846197 15 C 3.717718 3.809289 5.631884 2.953401 5.045473 16 C 1.733373 4.214869 7.179081 2.944608 4.279281 17 C 1.718069 6.317904 9.539685 4.986103 5.938796 18 C 2.539660 6.326322 8.791341 4.078925 5.341700 19 C 8.191773 11.531972 12.235229 7.952749 9.112578 20 C 3.986143 7.606784 9.483391 4.745843 6.034015 21 C 4.704405 8.679416 10.821123 6.055644 7.003128 22 C 6.078715 9.901779 11.612089 6.936558 7.901554 23 C 6.760749 10.171904 11.197798 6.738446 7.949511 24 C 6.292540 9.279726 9.911226 5.592506 7.110453 25 C 4.975519 7.967001 8.982872 4.463997 6.104123 26 C 5.264981 2.373994 3.622696 2.358612 2.976926 27 C 6.429331 3.622534 2.346880 2.646030 3.597201 28 C 7.599620 4.074953 1.344737 4.030303 4.596808 29 C 7.843137 3.614803 2.351430 4.943921 5.070017 30 C 6.923248 2.342295 3.608098 4.795640 4.648418 31 C 5.599401 1.354713 4.065253 3.684863 3.639224 32 H 8.067374 6.891077 6.626605 4.774063 3.125256 33 H 6.766872 3.347121 4.892579 4.257442 2.133252 34 H 4.128538 4.781981 5.735699 0.974173 3.236058 35 H 2.848589 2.275273 6.230495 3.357353 4.115219 36 H 2.454018 7.228612 10.618532 6.048669 6.864077 37 H 4.432406 8.683235 11.343828 6.556845 7.249568 38 H 6.777504 10.756069 12.651157 7.953418 8.739301 39 H 7.115038 9.725093 9.756199 5.781496 7.442505 40 H 4.914903 7.361458 7.990972 3.628508 5.628362 41 H 6.571800 4.511269 2.587184 2.247402 3.718454 42 H 8.877315 4.500975 2.596279 5.987316 6.031925 43 H 7.362403 2.555055 4.506448 5.765060 5.382027 44 H 4.131470 2.333049 6.145344 3.360438 2.075468 45 H 3.541397 3.867526 6.737410 2.709959 2.045599 46 H 4.208584 4.652365 5.517189 2.615189 5.169221 47 H 3.467367 4.385041 6.609673 3.938041 5.954660 48 H 4.613096 3.475169 4.914505 3.347561 5.237781 6 7 8 9 10 6 N 0.000000 7 N 2.261321 0.000000 8 N 4.471128 6.430100 0.000000 9 N 9.126653 11.223839 7.624455 0.000000 10 C 1.320037 1.359444 5.757246 9.913707 0.000000 11 C 2.203453 1.321394 5.648814 11.281626 2.088132 12 C 2.437903 3.601957 3.345334 9.962360 3.474725 13 C 3.300943 4.375586 2.955879 9.968033 4.273111 14 C 4.630133 5.868070 2.474431 10.036930 5.726405 15 C 5.748133 6.878257 3.182482 10.375581 6.760776 16 C 4.755475 6.435882 1.302889 8.885148 6.014354 17 C 6.081245 8.070288 2.305134 7.760297 7.399368 18 C 5.278256 7.382702 1.379639 6.862148 6.585080 19 C 8.204200 10.357495 6.482205 1.159830 9.076439 20 C 5.642614 7.870228 2.463319 5.387542 6.872868 21 C 6.527382 8.778808 3.726322 4.831200 7.719729 22 C 7.234813 9.490209 4.871041 3.508663 8.321148 23 C 7.159172 9.373934 5.079622 2.595311 8.150814 24 C 6.359799 8.525871 4.247554 3.509397 7.349082 25 C 5.550480 7.735022 2.868469 4.832163 6.669706 26 C 3.994923 4.276642 4.420970 11.309331 4.591381 27 C 4.335453 4.331744 5.188068 11.483619 4.666899 28 C 5.397690 4.862208 6.539142 12.798280 5.478653 29 C 6.091504 5.320969 7.209263 13.882962 6.156630 30 C 5.855008 5.272294 6.682167 13.748337 6.099332 31 C 4.875182 4.768873 5.351405 12.526756 5.365491 32 H 2.099247 2.151318 6.390824 9.632771 1.080820 33 H 3.231603 2.148634 6.123380 12.218377 3.147730 34 H 3.263566 5.011554 1.927964 8.129948 4.385361 35 H 5.106335 6.101912 3.316541 10.930949 6.141912 36 H 6.952819 8.968141 3.347878 7.718475 8.260095 37 H 6.892641 9.098752 4.065736 5.634862 8.110406 38 H 8.053214 10.292534 5.827908 3.491083 9.109597 39 H 6.621183 8.673786 4.887702 3.492365 7.488131 40 H 5.162898 7.232333 2.525361 5.645737 6.252568 41 H 4.127740 4.409782 4.938425 10.682864 4.473037 42 H 7.027669 6.027917 8.283991 14.885545 6.964555 43 H 6.653979 5.950283 7.440822 14.657843 6.873000 44 H 3.262288 3.969348 4.037254 10.875496 4.124873 45 H 2.521346 4.195802 2.736946 9.113726 3.755209 46 H 5.644432 6.908387 3.002517 9.652117 6.641796 47 H 6.655802 7.875208 3.486592 10.576310 7.731738 48 H 6.075177 6.861179 4.185026 11.332019 6.939187 11 12 13 14 15 11 C 0.000000 12 C 2.522843 0.000000 13 C 3.345457 1.553559 0.000000 14 C 4.760674 2.549368 1.563858 0.000000 15 C 5.838829 3.921343 2.560204 1.535511 0.000000 16 C 5.442704 2.967952 2.521248 1.506467 2.487541 17 C 7.220351 4.774731 4.810354 3.917151 4.684118 18 C 6.667135 4.355013 4.256438 3.668953 4.359872 19 C 10.327633 8.891802 8.889481 8.909660 9.277503 20 C 7.370577 5.318436 5.261472 4.931497 5.495350 21 C 8.339263 6.338319 6.492128 6.137617 6.787321 22 C 9.209772 7.409932 7.554239 7.334118 7.902774 23 C 9.212909 7.603423 7.588095 7.528308 7.942874 24 C 8.345598 6.779623 6.570078 6.589350 6.879544 25 C 7.381670 5.594379 5.322459 5.229944 5.568435 26 C 3.218239 2.512375 1.526219 2.538083 3.003623 27 C 3.604288 3.567575 2.533093 3.629277 3.682453 28 C 4.236436 4.702368 3.806423 4.779026 4.685258 29 C 4.539979 5.064189 4.350956 5.133803 5.126491 30 C 4.234033 4.383327 3.849062 4.427633 4.659239 31 C 3.577095 3.107885 2.563009 3.125074 3.625338 32 H 3.131744 4.461322 5.201022 6.635852 7.615272 33 H 1.080480 2.855226 3.537836 4.813264 5.837721 34 H 4.371094 2.654290 1.924548 2.489245 3.077289 35 H 4.873921 2.750336 2.166505 1.092136 2.154563 36 H 8.144436 5.732768 5.869383 4.953834 5.684031 37 H 8.577686 6.487527 6.781230 6.303470 7.067228 38 H 10.037551 8.262270 8.510636 8.263544 8.883220 39 H 8.598908 7.242904 6.914847 7.064658 7.216681 40 H 6.849003 5.128792 4.619455 4.608433 4.789741 41 H 3.909983 3.807469 2.725250 3.871193 3.833270 42 H 5.363505 6.108755 5.433807 6.185482 6.094408 43 H 4.889588 5.066413 4.698339 5.102178 5.372293 44 H 2.734628 1.090389 2.190276 2.808429 4.227247 45 H 3.309232 1.090325 2.180537 2.761545 4.198303 46 H 6.021903 4.220150 2.781436 2.169408 1.092019 47 H 6.795406 4.715564 3.510936 2.171636 1.092363 48 H 5.800445 4.242450 2.824775 2.173943 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431370 0.000000 18 C 2.226557 1.365991 0.000000 19 C 7.735008 6.613749 5.702322 0.000000 20 C 3.596562 2.537523 1.474691 4.227712 0.000000 21 C 4.716951 3.034809 2.503555 3.719636 1.400218 22 C 5.972931 4.411655 3.775480 2.453570 2.420873 23 C 6.316498 5.202777 4.266848 1.435482 2.792231 24 C 5.538433 4.939304 3.764781 2.453887 2.420966 25 C 4.155800 3.756603 2.486832 3.720240 1.399821 26 C 3.866637 6.243170 5.748866 10.259931 6.750105 27 C 4.882340 7.241243 6.555623 10.500029 7.365034 28 C 6.138023 8.535056 7.909652 11.836021 8.746579 29 C 6.585712 8.991341 8.551665 12.881183 9.539898 30 C 5.874076 8.213811 7.955397 12.695064 9.080216 31 C 4.527635 6.847971 6.598200 11.452105 7.747505 32 H 6.810132 8.017972 7.115324 8.890760 7.194355 33 H 5.698026 7.609713 7.193114 11.233244 8.048794 34 H 2.454489 4.196879 3.177074 7.072842 3.773583 35 H 2.120028 4.267146 4.329053 9.790258 5.699073 36 H 3.489792 1.079774 2.208713 6.611320 2.939970 37 H 4.822879 2.753572 2.729179 4.584804 2.161078 38 H 6.859606 5.077238 4.648688 2.675223 3.403703 39 H 6.179897 5.875669 4.633389 2.675748 3.403949 40 H 3.778469 4.022937 2.686416 4.593763 2.150860 41 H 4.904334 7.144064 6.284372 9.742367 6.906750 42 H 7.650923 10.059158 9.629526 13.899916 10.611828 43 H 6.517575 8.772648 8.654718 13.586579 9.854597 44 H 3.356890 5.096184 4.951604 9.788350 6.059739 45 H 2.578883 3.930281 3.508507 8.030181 4.423001 46 H 2.771892 4.806243 4.202862 8.591112 5.103370 47 H 2.697485 4.501132 4.416750 9.468459 5.611690 48 H 3.440341 5.716537 5.412686 10.250203 6.538773 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407648 1.399660 0.000000 24 C 2.789113 2.426573 1.399113 0.000000 25 C 2.414309 2.789100 2.407626 1.386131 0.000000 26 C 8.006316 9.043047 8.998989 7.905730 6.703401 27 C 8.679794 9.582274 9.339137 8.133400 7.058015 28 C 10.062994 10.965613 10.699754 9.473907 8.422894 29 C 10.818806 11.821106 11.682152 10.511801 9.379305 30 C 10.293915 11.396719 11.420331 10.344086 9.122020 31 C 8.937340 10.064546 10.148273 9.122617 7.868183 32 H 7.952146 8.385405 8.109726 7.361160 6.873250 33 H 9.046255 10.004228 10.065999 9.180783 8.133595 34 H 5.092814 5.979303 5.819194 4.710032 3.527880 35 H 6.793330 8.061462 8.385840 7.534772 6.162487 36 H 2.942568 4.261890 5.272317 5.281320 4.281163 37 H 1.084410 2.133438 3.385717 3.873286 3.401884 38 H 2.146917 1.083865 2.157462 3.408317 3.872940 39 H 3.873086 3.408430 2.156910 1.083981 2.147667 40 H 3.395585 3.872651 3.390816 2.142506 1.083567 41 H 8.240216 9.027775 8.652691 7.394208 6.420649 42 H 11.896828 12.887995 12.721061 11.531078 10.420492 43 H 11.021259 12.176232 12.283229 11.253351 9.998557 44 H 6.997075 8.149410 8.469802 7.717763 6.493585 45 H 5.341370 6.428970 6.724693 6.024215 4.851306 46 H 6.462097 7.449248 7.319676 6.159955 4.928471 47 H 6.817014 7.974544 8.117448 7.144910 5.828572 48 H 7.844347 8.946534 8.938513 7.825123 6.542997 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825143 2.428871 1.384962 0.000000 30 C 2.442993 2.785980 2.380799 1.390396 0.000000 31 C 1.394873 2.378969 2.720553 2.394033 1.384297 32 H 5.561878 5.495426 6.274020 7.041852 7.094859 33 H 3.048143 3.539588 3.914437 3.897669 3.446107 34 H 3.196840 3.609077 4.993449 5.876966 5.635025 35 H 2.758242 4.039958 4.998500 5.055459 4.099245 36 H 7.296802 8.316422 9.605190 10.031084 9.209061 37 H 8.304751 9.118913 10.487692 11.129094 10.479880 38 H 10.014357 10.598387 11.982590 12.807934 12.337825 39 H 8.132954 8.176228 9.463746 10.594473 10.568358 40 H 5.898961 6.138793 7.481974 8.487323 8.321070 41 H 2.145982 1.081633 2.146037 3.402904 3.867507 42 H 3.908119 3.404801 2.147613 1.083160 2.162272 43 H 3.410090 3.868878 3.377352 2.162254 1.083392 44 H 2.751995 3.992011 4.927443 4.986606 4.058092 45 H 3.461338 4.469244 5.690127 6.121482 5.430700 46 H 3.332319 3.678413 4.770845 5.476363 5.248551 47 H 4.010336 4.743139 5.667025 5.990339 5.425995 48 H 2.668842 3.205931 3.956914 4.271315 3.876115 31 32 33 34 35 31 C 0.000000 32 H 6.402635 0.000000 33 H 2.984542 4.162572 0.000000 34 H 4.434895 5.021153 4.936259 0.000000 35 H 2.823604 7.125695 4.719582 3.491906 0.000000 36 H 7.845588 8.831742 8.538829 5.237042 5.212239 37 H 9.101191 8.409936 9.218378 5.623268 6.806112 38 H 10.991039 9.131718 10.836216 7.000014 8.928273 39 H 9.423303 7.409164 9.460465 4.996478 8.072347 40 H 7.125208 6.520711 7.560890 2.753229 5.623853 41 H 3.366995 5.156343 4.121520 3.169310 4.522489 42 H 3.386794 7.800704 4.659703 6.930352 6.062779 43 H 2.135572 7.887604 3.963374 6.556610 4.571916 44 H 2.820936 5.160801 2.697733 3.633195 2.563406 45 H 4.113576 4.604308 3.797365 2.539245 3.069950 46 H 4.259052 7.388535 6.178303 2.649170 3.061375 47 H 4.433046 8.585724 6.758472 3.890650 2.512776 48 H 3.077139 7.833883 5.640274 3.744034 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726917 2.457529 0.000000 39 H 6.291705 4.957224 4.303246 0.000000 40 H 4.747325 4.297970 4.956498 2.472237 0.000000 41 H 8.219802 8.790855 10.066200 7.334535 5.456713 42 H 11.095012 12.212166 13.879322 11.573008 9.508817 43 H 9.718825 11.123499 13.085553 11.530043 9.239162 44 H 5.986339 7.000378 8.945659 8.242432 6.075872 45 H 4.835858 5.446876 7.241032 6.598843 4.560852 46 H 5.817117 6.899560 8.476233 6.381225 4.041071 47 H 5.393103 7.007458 8.908433 7.555953 5.157735 48 H 6.714347 8.125961 9.937061 8.086260 5.700573 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950489 2.518630 0.000000 44 H 4.474770 5.983530 4.537944 0.000000 45 H 4.538597 7.176637 6.087131 1.772036 0.000000 46 H 3.518015 6.436298 6.083016 4.762082 4.410806 47 H 4.911983 6.909865 6.006476 4.907658 4.852673 48 H 3.563897 5.172605 4.574367 4.424390 4.755972 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319507 0.0729766 0.0655433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4883196421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4458639835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000068 -0.000008 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2933 914. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000726 0.000002680 0.000001627 2 9 0.000000382 0.000002722 0.000000775 3 9 -0.000002857 -0.000000447 0.000000335 4 8 0.000000776 -0.000002440 0.000000796 5 7 0.000003209 -0.000001789 0.000002644 6 7 0.000000791 -0.000000886 -0.000004300 7 7 0.000004065 -0.000002015 0.000001449 8 7 0.000002805 0.000000680 0.000002238 9 7 0.000000955 -0.000003319 -0.000001591 10 6 0.000001503 -0.000000687 0.000000104 11 6 -0.000000954 -0.000001581 0.000000588 12 6 0.000003208 0.000004282 0.000000146 13 6 -0.000000815 0.000001738 0.000001171 14 6 -0.000000862 0.000002818 0.000001602 15 6 -0.000002339 0.000001030 0.000000721 16 6 -0.000003403 0.000000825 -0.000002302 17 6 0.000003068 0.000000716 -0.000000413 18 6 -0.000002488 -0.000000616 0.000002541 19 6 -0.000003417 -0.000001873 -0.000002931 20 6 -0.000001381 0.000001196 -0.000000511 21 6 0.000001597 -0.000000858 0.000003024 22 6 -0.000000829 -0.000000873 -0.000002712 23 6 0.000001585 -0.000001802 -0.000003058 24 6 -0.000000910 -0.000000716 -0.000000559 25 6 0.000002614 -0.000003711 -0.000000209 26 6 -0.000000448 0.000001748 0.000000520 27 6 -0.000000592 -0.000000740 0.000000210 28 6 0.000001590 -0.000000697 -0.000001288 29 6 -0.000002409 0.000001862 0.000001275 30 6 -0.000001049 0.000000656 0.000000407 31 6 0.000000009 -0.000000120 0.000000692 32 1 0.000001911 -0.000002387 -0.000001089 33 1 0.000001541 0.000000126 -0.000001219 34 1 -0.000000347 -0.000000977 -0.000001686 35 1 -0.000000870 0.000000650 0.000001442 36 1 0.000000592 0.000001717 -0.000000072 37 1 0.000000636 0.000000133 0.000001021 38 1 -0.000000056 -0.000000824 0.000000443 39 1 -0.000000882 -0.000002187 -0.000002225 40 1 -0.000000227 -0.000000960 -0.000001827 41 1 -0.000000802 -0.000000752 -0.000000514 42 1 -0.000000571 0.000001223 -0.000000142 43 1 0.000000104 0.000002274 0.000001262 44 1 0.000000733 0.000001659 0.000001120 45 1 0.000000200 -0.000001159 0.000000087 46 1 -0.000001532 0.000000647 0.000000603 47 1 -0.000001517 0.000002083 0.000000523 48 1 -0.000001592 0.000000953 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004300 RMS 0.000001676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003538 RMS 0.000000816 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 DE= 5.31D-10 DEPred=-7.46D-11 R=-7.12D+00 Trust test=-7.12D+00 RLast= 2.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00036 0.00198 0.00353 0.00415 0.00648 Eigenvalues --- 0.00685 0.00744 0.00917 0.01345 0.01354 Eigenvalues --- 0.01478 0.01598 0.01677 0.01755 0.01790 Eigenvalues --- 0.01942 0.01982 0.02086 0.02099 0.02147 Eigenvalues --- 0.02155 0.02188 0.02225 0.02269 0.02330 Eigenvalues --- 0.02412 0.02464 0.02522 0.02596 0.02684 Eigenvalues --- 0.03119 0.03316 0.03511 0.04017 0.04529 Eigenvalues --- 0.04645 0.04774 0.04826 0.05171 0.05312 Eigenvalues --- 0.05520 0.05568 0.05958 0.06414 0.07056 Eigenvalues --- 0.07385 0.07856 0.08087 0.08665 0.10262 Eigenvalues --- 0.11570 0.12179 0.13289 0.13723 0.13912 Eigenvalues --- 0.14548 0.14656 0.15032 0.15139 0.15300 Eigenvalues --- 0.15392 0.15599 0.15757 0.15915 0.16193 Eigenvalues --- 0.16474 0.17643 0.18269 0.19055 0.19534 Eigenvalues --- 0.19992 0.20346 0.20799 0.21551 0.22000 Eigenvalues --- 0.22200 0.22806 0.22879 0.23022 0.23443 Eigenvalues --- 0.23843 0.24726 0.25497 0.26029 0.26601 Eigenvalues --- 0.28216 0.28398 0.28977 0.29234 0.30237 Eigenvalues --- 0.31158 0.31955 0.32399 0.32765 0.33633 Eigenvalues --- 0.33934 0.34503 0.34594 0.34715 0.34905 Eigenvalues --- 0.35182 0.35222 0.35393 0.35533 0.35549 Eigenvalues --- 0.35716 0.36025 0.36212 0.36562 0.36581 Eigenvalues --- 0.36963 0.37703 0.37786 0.38291 0.39344 Eigenvalues --- 0.40471 0.40979 0.41531 0.42551 0.43258 Eigenvalues --- 0.43930 0.44442 0.45161 0.45992 0.46619 Eigenvalues --- 0.47046 0.47625 0.48583 0.48920 0.49722 Eigenvalues --- 0.50350 0.51060 0.52475 0.53563 0.57908 Eigenvalues --- 0.62064 0.64447 1.27106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 239 238 237 236 235 RFO step: Lambda=-3.57676837D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01568 0.07037 0.06096 0.79050 0.06249 Iteration 1 RMS(Cart)= 0.00004307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00001 0.00000 0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55555 0.00000 -0.00001 0.00000 -0.00001 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 -0.00001 0.00000 -0.00001 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49707 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46210 0.00000 0.00001 0.00000 0.00001 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 -0.00001 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71267 0.00000 -0.00001 0.00000 -0.00001 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00001 0.00000 0.00001 2.64529 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14046 0.00000 -0.00001 0.00000 -0.00001 -3.14047 D114 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D115 -0.00084 0.00000 -0.00001 0.00000 -0.00001 -0.00085 D116 3.14015 0.00000 -0.00001 0.00000 -0.00001 3.14014 D117 0.00066 0.00000 0.00001 0.00000 0.00001 0.00067 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14117 D119 -3.14033 0.00000 0.00001 0.00000 0.00001 -3.14032 D120 0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00018 D121 3.13181 0.00000 -0.00001 0.00000 -0.00001 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00873 0.00000 0.00000 0.00000 0.00001 -0.00872 D124 -3.13979 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.836779D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992871 7.927244 6.676614 2 9 0 -2.008220 10.811964 2.835794 3 9 0 2.410640 9.471194 -0.001272 4 8 0 1.072973 8.393580 4.469782 5 7 0 1.117562 11.168660 5.085048 6 7 0 2.150457 10.905439 5.917302 7 7 0 2.702083 12.547902 4.464173 8 7 0 -0.511186 7.358222 6.486007 9 7 0 3.789601 4.282751 11.979357 10 6 0 3.071525 11.757062 5.506367 11 6 0 1.466681 12.143156 4.227420 12 6 0 -0.104992 10.395910 5.144847 13 6 0 -0.064653 9.168950 4.192747 14 6 0 -1.365126 8.318998 4.371655 15 6 0 -1.373254 7.103720 3.433127 16 6 0 -1.499126 7.858968 5.799891 17 6 0 -2.209188 7.235604 8.040153 18 6 0 -0.890798 7.007284 7.765124 19 6 0 2.997892 4.745111 11.268987 20 6 0 0.109871 6.429484 8.681379 21 6 0 -0.108319 6.399040 10.064159 22 6 0 0.832866 5.844363 10.916445 23 6 0 2.017662 5.316994 10.389955 24 6 0 2.251537 5.349783 9.010919 25 6 0 1.300913 5.903283 8.167529 26 6 0 0.061707 9.652646 2.750729 27 6 0 1.187191 9.326283 1.996229 28 6 0 1.312090 9.800861 0.700738 29 6 0 0.351362 10.601335 0.105448 30 6 0 -0.777135 10.933124 0.846803 31 6 0 -0.900393 10.457876 2.141108 32 1 0 4.041871 11.814056 5.978965 33 1 0 0.798875 12.522198 3.467286 34 1 0 0.906312 7.948047 5.319921 35 1 0 -2.219948 8.956332 4.135339 36 1 0 -2.757672 7.021917 8.945367 37 1 0 -1.011568 6.826195 10.485618 38 1 0 0.658268 5.826248 11.986003 39 1 0 3.170417 4.941445 8.606031 40 1 0 1.475870 5.925051 7.098400 41 1 0 1.960863 8.706606 2.429083 42 1 0 0.483669 10.955177 -0.909702 43 1 0 -1.560764 11.556275 0.432862 44 1 0 -0.945938 11.045309 4.899818 45 1 0 -0.211064 10.061049 6.177042 46 1 0 -0.493682 6.482375 3.614209 47 1 0 -2.269516 6.501847 3.599617 48 1 0 -1.364708 7.426087 2.389538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903371 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649587 4.244084 4.789670 0.000000 5 N 5.471336 3.867415 5.515804 2.842817 0.000000 6 N 5.991662 5.176778 6.095431 3.092850 1.352332 7 N 7.660148 5.277504 5.430586 4.462333 2.190548 8 N 2.553210 5.243424 7.422028 2.765264 4.374350 9 N 9.348975 12.643184 13.128479 8.981798 10.103813 10 C 7.267316 5.816269 5.999671 4.047434 2.083674 11 C 6.607577 3.972862 5.090410 3.777971 1.344267 12 C 4.096397 3.021110 5.802245 2.419222 1.447535 13 C 4.035579 2.884141 4.879366 1.404329 2.488508 14 C 2.848835 2.997886 5.891219 2.441212 3.846198 15 C 3.717736 3.809339 5.631864 2.953375 5.045468 16 C 1.733372 4.214882 7.179069 2.944604 4.279266 17 C 1.718069 6.317919 9.539664 4.986084 5.938758 18 C 2.539663 6.326336 8.791317 4.078908 5.341664 19 C 8.191770 11.531982 12.235173 7.952724 9.112558 20 C 3.986147 7.606793 9.483352 4.745817 6.033972 21 C 4.704413 8.679446 10.821099 6.055633 7.003114 22 C 6.078719 9.901806 11.612055 6.936542 7.901543 23 C 6.760750 10.171911 11.197741 6.738417 7.949478 24 C 6.292543 9.279715 9.911152 5.592462 7.110392 25 C 4.975523 7.966989 8.982806 4.463952 6.104056 26 C 5.264982 2.373995 3.622695 2.358612 2.976941 27 C 6.429326 3.622536 2.346878 2.646025 3.597222 28 C 7.599620 4.074954 1.344734 4.030299 4.596835 29 C 7.843143 3.614801 2.351431 4.943917 5.070044 30 C 6.923258 2.342293 3.608099 4.795640 4.648450 31 C 5.599409 1.354713 4.065252 3.684863 3.639251 32 H 8.067318 6.891105 6.626700 4.774059 3.125253 33 H 6.766885 3.347158 4.892577 4.257418 2.133256 34 H 4.128520 4.781988 5.735684 0.974172 3.236068 35 H 2.848599 2.275305 6.230487 3.357360 4.115254 36 H 2.454012 7.228625 10.618510 6.048649 6.864035 37 H 4.432423 8.683287 11.343826 6.556850 7.249575 38 H 6.777507 10.756108 12.651134 7.953411 8.739307 39 H 7.115038 9.725066 9.756103 5.781441 7.442428 40 H 4.914908 7.361427 7.990887 3.628442 5.628268 41 H 6.571789 4.511272 2.587184 2.247396 3.718470 42 H 8.877325 4.500973 2.596279 5.987312 6.031950 43 H 7.362420 2.555053 4.506449 5.765061 5.382054 44 H 4.131497 2.333043 6.145335 3.360446 2.075467 45 H 3.541348 3.867504 6.737420 2.709970 2.045605 46 H 4.208553 4.652428 5.517230 2.615171 5.169211 47 H 3.467407 4.385066 6.609636 3.938030 5.954658 48 H 4.613143 3.475257 4.914437 3.347499 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471075 6.430061 0.000000 9 N 9.126626 11.223788 7.624447 0.000000 10 C 1.320036 1.359443 5.757195 9.913655 0.000000 11 C 2.203451 1.321396 5.648784 11.281599 2.088133 12 C 2.437900 3.601952 3.345332 9.962384 3.474722 13 C 3.300938 4.375592 2.955870 9.968025 4.273117 14 C 4.630121 5.868081 2.474426 10.036914 5.726406 15 C 5.748107 6.878266 3.182453 10.375499 6.760768 16 C 4.755442 6.435868 1.302892 8.885143 6.014328 17 C 6.081175 8.070237 2.305129 7.760293 7.399296 18 C 5.278190 7.382650 1.379640 6.862141 6.585012 19 C 8.204165 10.357439 6.482197 1.159830 9.076379 20 C 5.642542 7.870160 2.463316 5.387536 6.872786 21 C 6.527337 8.778765 3.726326 4.831195 7.719668 22 C 7.234775 9.490165 4.871040 3.508660 8.321091 23 C 7.159118 9.373865 5.079615 2.595309 8.150738 24 C 6.359716 8.525773 4.247546 3.509391 7.348978 25 C 5.550389 7.734926 2.868461 4.832155 6.669601 26 C 3.994941 4.276679 4.420960 11.309313 4.591417 27 C 4.335485 4.331798 5.188049 11.483580 4.666955 28 C 5.397730 4.862279 6.539124 12.798236 5.478723 29 C 6.091541 5.321043 7.209251 13.882929 6.156697 30 C 5.855043 5.272365 6.682161 13.748320 6.099393 31 C 4.875207 4.768928 5.351400 12.526746 5.365537 32 H 2.099246 2.151316 6.390764 9.632699 1.080819 33 H 3.231603 2.148637 6.123363 12.218358 3.147732 34 H 3.263576 5.011563 1.927939 8.129935 4.385374 35 H 5.106354 6.101958 3.316544 10.930950 6.141945 36 H 6.952744 8.968084 3.347873 7.718479 8.260015 37 H 6.892615 9.098732 4.065750 5.634855 8.110366 38 H 8.053194 10.292509 5.827909 3.491085 9.109558 39 H 6.621088 8.673668 4.887690 3.492363 7.488013 40 H 5.162783 7.232213 2.525350 5.645728 6.252443 41 H 4.127770 4.409825 4.938400 10.682814 4.473089 42 H 7.027705 6.027990 8.283980 14.885506 6.964622 43 H 6.654008 5.950348 7.440821 14.657834 6.873053 44 H 3.262285 3.969336 4.037278 10.875541 4.124864 45 H 2.521356 4.195805 2.736934 9.113776 3.755217 46 H 5.644396 6.908398 3.002438 9.651972 6.641783 47 H 6.655783 7.875216 3.486596 10.576263 7.731733 48 H 6.075145 6.861187 4.184992 11.331906 6.939173 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345457 1.553561 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838840 3.921350 2.560203 1.535514 0.000000 16 C 5.442697 2.967957 2.521246 1.506466 2.487531 17 C 7.220320 4.774722 4.810343 3.917149 4.684108 18 C 6.667102 4.355012 4.256431 3.668953 4.359847 19 C 10.327601 8.891822 8.889472 8.909645 9.277427 20 C 7.370532 5.318435 5.261459 4.931490 5.495307 21 C 8.339246 6.338344 6.492133 6.137622 6.787284 22 C 9.209755 7.409960 7.554240 7.334116 7.902720 23 C 9.212866 7.603433 7.588082 7.528294 7.942805 24 C 8.345525 6.779611 6.570050 6.589329 6.879474 25 C 7.381596 5.594361 5.322429 5.229924 5.568373 26 C 3.218262 2.512376 1.526219 2.538084 3.003632 27 C 3.604317 3.567581 2.533092 3.629270 3.682438 28 C 4.236476 4.702373 3.806423 4.779020 4.685253 29 C 4.540022 5.064188 4.350954 5.133802 5.126506 30 C 4.234083 4.383328 3.849062 4.427637 4.659267 31 C 3.577137 3.107886 2.563009 3.125079 3.625366 32 H 3.131745 4.461319 5.201029 6.635849 7.615257 33 H 1.080481 2.855221 3.537830 4.813281 5.837741 34 H 4.371100 2.654321 1.924552 2.489226 3.077223 35 H 4.873968 2.750369 2.166518 1.092136 2.154568 36 H 8.144401 5.732756 5.869370 4.953831 5.684020 37 H 8.577694 6.487571 6.781252 6.303491 7.067210 38 H 10.037553 8.262311 8.510647 8.263547 8.883169 39 H 8.598814 7.242878 6.914807 7.064627 7.216600 40 H 6.848901 5.128749 4.619406 4.608403 4.789676 41 H 3.910001 3.807477 2.725250 3.871180 3.833235 42 H 5.363546 6.108753 5.433806 6.185484 6.094428 43 H 4.889633 5.066411 4.698340 5.102188 5.372336 44 H 2.734615 1.090390 2.190282 2.808459 4.227281 45 H 3.309234 1.090326 2.180529 2.761526 4.198280 46 H 6.021918 4.220152 2.781449 2.169406 1.092019 47 H 6.795416 4.715573 3.510935 2.171636 1.092362 48 H 5.800458 4.242459 2.824761 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613744 5.702314 0.000000 20 C 3.596564 2.537525 1.474691 4.227706 0.000000 21 C 4.716961 3.034813 2.503556 3.719629 1.400220 22 C 5.972935 4.411655 3.775477 2.453564 2.420870 23 C 6.316496 5.202778 4.266844 1.435479 2.792227 24 C 5.538428 4.939309 3.764782 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243162 5.748858 10.259912 6.750089 27 C 4.882331 7.241226 6.555605 10.499991 7.365005 28 C 6.138016 8.535043 7.909636 11.835980 8.746550 29 C 6.585709 8.991335 8.551655 12.881152 9.539877 30 C 5.874078 8.213813 7.955395 12.695048 9.080206 31 C 4.527637 6.847972 6.598200 11.452096 7.747498 32 H 6.810098 8.017884 7.115241 8.890680 7.194253 33 H 5.698032 7.609707 7.193100 11.233222 8.048767 34 H 2.454473 4.196854 3.177052 7.072827 3.773559 35 H 2.120030 4.267153 4.329061 9.790259 5.699079 36 H 3.489787 1.079773 2.208711 6.611322 2.939978 37 H 4.822901 2.753581 2.729187 4.584795 2.161084 38 H 6.859613 5.077236 4.648685 2.675222 3.403700 39 H 6.179887 5.875673 4.633388 2.675751 3.403951 40 H 3.778460 4.022947 2.686423 4.593757 2.150867 41 H 4.904321 7.144038 6.284346 9.742318 6.906711 42 H 7.650923 10.059156 9.629519 13.899881 10.611807 43 H 6.517582 8.772658 8.654723 13.586570 9.854594 44 H 3.356921 5.096210 4.951633 9.788391 6.059767 45 H 2.578858 3.930245 3.508493 8.030224 4.423004 46 H 2.771846 4.806172 4.202776 8.590972 5.103262 47 H 2.697496 4.501155 4.416762 9.468418 5.611686 48 H 3.440343 5.716544 5.412662 10.250098 6.538720 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006318 9.043043 8.998967 7.905692 6.703363 27 C 8.679781 9.582253 9.339096 8.133342 7.057961 28 C 10.062982 10.965592 10.699711 9.473846 8.422838 29 C 10.818804 11.821095 11.682118 10.511749 9.379259 30 C 10.293925 11.396723 11.420313 10.344048 9.121986 31 C 8.937353 10.064554 10.148261 9.122586 7.868153 32 H 7.952061 8.385323 8.109627 7.361036 6.873129 33 H 9.046259 10.004229 10.065969 9.180720 8.133533 34 H 5.092808 5.979294 5.819173 4.709997 3.527838 35 H 6.793352 8.061478 8.385842 7.534763 6.162478 36 H 2.942574 4.261895 5.272325 5.281336 4.281179 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142503 1.083569 41 H 8.240192 9.027742 8.652639 7.394140 6.420585 42 H 11.896826 12.887983 12.721025 11.531024 10.420444 43 H 11.021277 12.176244 12.283218 11.253320 9.998529 44 H 6.997131 8.149466 8.469836 7.717772 6.493590 45 H 5.341399 6.429010 6.724723 6.024224 4.851302 46 H 6.461989 7.449123 7.319542 6.159827 4.928351 47 H 6.817012 7.974524 8.117417 7.144884 5.828556 48 H 7.844306 8.946470 8.938421 7.825020 6.542908 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561916 5.495489 6.274101 7.041929 7.094925 33 H 3.048147 3.539586 3.914442 3.897684 3.446143 34 H 3.196837 3.609066 4.993438 5.876958 5.635021 35 H 2.758250 4.039957 4.998500 5.055462 4.099254 36 H 7.296792 8.316404 9.605175 10.031076 9.209061 37 H 8.304773 9.118920 10.487702 11.129114 10.479913 38 H 10.014364 10.598377 11.982580 12.807936 12.337842 39 H 8.132900 8.176153 9.463665 10.594401 10.568302 40 H 5.898904 6.138719 7.481898 8.487257 8.321015 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410091 3.868880 3.377354 2.162253 1.083392 44 H 2.751989 3.992007 4.927435 4.986591 4.058080 45 H 3.461333 4.469250 5.690132 6.121478 5.430691 46 H 3.332367 3.678452 4.770898 5.476434 5.248623 47 H 4.010330 4.743113 5.667000 5.990327 5.425993 48 H 2.668835 3.205874 3.956873 4.271319 3.876156 31 32 33 34 35 31 C 0.000000 32 H 6.402683 0.000000 33 H 2.984575 4.162574 0.000000 34 H 4.434894 5.021164 4.936259 0.000000 35 H 2.823618 7.125723 4.719638 3.491901 0.000000 36 H 7.845587 8.831643 8.538822 5.237018 5.212243 37 H 9.101226 8.409870 9.218412 5.623276 6.806152 38 H 10.991059 9.131654 10.836238 7.000015 8.928297 39 H 9.423256 7.409027 9.460377 4.996433 8.072326 40 H 7.125158 6.520573 7.560797 2.753161 5.623830 41 H 3.366997 5.156404 4.121508 3.169295 4.522483 42 H 3.386794 7.800783 4.659714 6.930343 6.062785 43 H 2.135573 7.887663 3.963412 6.556608 4.571931 44 H 2.820928 5.160792 2.697726 3.633228 2.563465 45 H 4.113565 4.604316 3.797369 2.539284 3.069946 46 H 4.259114 7.388514 6.178329 2.649081 3.061377 47 H 4.433048 8.585713 6.758488 3.890608 2.512758 48 H 3.077183 7.833860 5.640300 3.743944 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726917 2.457519 0.000000 39 H 6.291722 4.957230 4.303252 0.000000 40 H 4.747345 4.297982 4.956500 2.472230 0.000000 41 H 8.219775 8.790850 10.066178 7.334449 5.456628 42 H 11.095008 12.212188 13.879323 11.572932 9.508750 43 H 9.718833 11.123541 13.085578 11.529993 9.239113 44 H 5.986362 7.000456 8.945730 8.242424 6.075850 45 H 4.835820 5.446917 7.241084 6.598844 4.560825 46 H 5.817044 6.899469 8.476109 6.381095 4.040957 47 H 5.393126 7.007470 8.908413 7.555919 5.157722 48 H 6.714357 8.125951 9.937004 8.086135 5.700471 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474769 5.983512 4.537928 0.000000 45 H 4.538610 7.176633 6.087117 1.772036 0.000000 46 H 3.518028 6.436377 6.083098 4.762109 4.410770 47 H 4.911947 6.909858 6.006488 4.907690 4.852656 48 H 3.563807 5.172617 4.574436 4.424436 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729769 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4896861227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472304862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000090 0.000010 -0.000005 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3673 3672. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000100 0.000001919 0.000001169 2 9 0.000000446 0.000001810 0.000001249 3 9 -0.000001453 -0.000000475 -0.000000678 4 8 -0.000000513 -0.000000306 -0.000000381 5 7 0.000001590 -0.000000482 0.000000045 6 7 0.000001647 -0.000001174 -0.000000311 7 7 0.000002043 -0.000001313 -0.000000360 8 7 -0.000000322 0.000000219 0.000000153 9 7 -0.000000051 -0.000003049 -0.000001876 10 6 0.000002098 -0.000001773 -0.000000455 11 6 0.000001588 -0.000000446 0.000000024 12 6 0.000000973 0.000000383 0.000000473 13 6 -0.000000103 0.000000538 0.000000193 14 6 -0.000000411 0.000001310 0.000000550 15 6 -0.000001688 0.000001343 0.000000440 16 6 -0.000000350 0.000001081 0.000000756 17 6 0.000000168 0.000001108 0.000000670 18 6 0.000000000 0.000000476 0.000000240 19 6 -0.000000237 -0.000002523 -0.000001777 20 6 -0.000000033 -0.000000320 -0.000000137 21 6 0.000000383 -0.000000434 -0.000000242 22 6 0.000000603 -0.000001118 -0.000000619 23 6 -0.000000008 -0.000001808 -0.000001157 24 6 -0.000000638 -0.000001753 -0.000001048 25 6 -0.000000579 -0.000000982 -0.000000733 26 6 -0.000000344 0.000000688 0.000000175 27 6 -0.000000886 -0.000000008 -0.000000195 28 6 -0.000001100 0.000000127 -0.000000117 29 6 -0.000000710 0.000000804 0.000000310 30 6 -0.000000310 0.000001372 0.000000939 31 6 -0.000000094 0.000001211 0.000000685 32 1 0.000002243 -0.000002367 -0.000000915 33 1 0.000001755 -0.000000002 0.000000462 34 1 -0.000000378 -0.000000406 -0.000000155 35 1 -0.000000238 0.000001783 0.000001007 36 1 0.000000436 0.000001373 0.000001000 37 1 0.000000872 0.000000095 0.000000238 38 1 0.000000844 -0.000001151 -0.000000535 39 1 -0.000001042 -0.000002240 -0.000001630 40 1 -0.000001005 -0.000000990 -0.000000868 41 1 -0.000001090 -0.000000526 -0.000000623 42 1 -0.000000933 0.000000858 0.000000269 43 1 -0.000000057 0.000001904 0.000001199 44 1 0.000001298 0.000000844 0.000000910 45 1 0.000001250 0.000000238 0.000000403 46 1 -0.000001953 0.000000783 0.000000010 47 1 -0.000001969 0.000001851 0.000000690 48 1 -0.000001840 0.000001529 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003049 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000201 RMS 0.000000051 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 142 143 144 145 146 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 233 234 235 236 237 238 239 240 DE= -5.32D-10 DEPred=-5.84D-10 R= 9.12D-01 Trust test= 9.12D-01 RLast= 2.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00185 0.00238 0.00418 0.00511 Eigenvalues --- 0.00673 0.00927 0.01104 0.01191 0.01389 Eigenvalues --- 0.01520 0.01653 0.01705 0.01805 0.01883 Eigenvalues --- 0.01917 0.01986 0.02070 0.02092 0.02162 Eigenvalues --- 0.02191 0.02210 0.02223 0.02274 0.02420 Eigenvalues --- 0.02481 0.02543 0.02609 0.02681 0.02862 Eigenvalues --- 0.03112 0.03351 0.03885 0.04360 0.04496 Eigenvalues --- 0.04689 0.04813 0.04961 0.05136 0.05344 Eigenvalues --- 0.05540 0.05799 0.06292 0.06726 0.07021 Eigenvalues --- 0.07904 0.08121 0.08452 0.08594 0.10934 Eigenvalues --- 0.11339 0.11886 0.12166 0.13437 0.13536 Eigenvalues --- 0.14232 0.14462 0.14966 0.15016 0.15032 Eigenvalues --- 0.15446 0.15462 0.15678 0.15872 0.16094 Eigenvalues --- 0.16468 0.16919 0.17581 0.18275 0.19349 Eigenvalues --- 0.20002 0.20445 0.20836 0.21483 0.21665 Eigenvalues --- 0.22186 0.22456 0.22643 0.22942 0.23339 Eigenvalues --- 0.23863 0.24006 0.25142 0.25236 0.26053 Eigenvalues --- 0.27448 0.28299 0.28572 0.29902 0.30052 Eigenvalues --- 0.30579 0.31574 0.32458 0.33060 0.33441 Eigenvalues --- 0.34033 0.34300 0.34570 0.34677 0.34932 Eigenvalues --- 0.35045 0.35273 0.35417 0.35543 0.35595 Eigenvalues --- 0.35663 0.35939 0.36186 0.36450 0.36594 Eigenvalues --- 0.37648 0.37979 0.38058 0.39036 0.39534 Eigenvalues --- 0.40937 0.41795 0.42381 0.42936 0.43271 Eigenvalues --- 0.43764 0.45135 0.45541 0.45574 0.46801 Eigenvalues --- 0.47030 0.47655 0.48639 0.48934 0.50167 Eigenvalues --- 0.51231 0.51980 0.52941 0.54052 0.58772 Eigenvalues --- 0.61222 0.64908 1.26906 Eigenvalue 1 is 1.88D-06 Eigenvector: D19 D18 D17 D13 D12 1 -0.38013 -0.37621 -0.28747 0.18199 0.18179 D63 D67 D73 D9 D16 1 -0.16035 -0.15826 0.14644 -0.14356 -0.14336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 240 239 238 237 236 RFO step: Lambda=-1.53559040D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.78770 0.02316 0.01868 0.01175 0.15870 Iteration 1 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 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3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D71 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83206 0.00000 0.00000 -0.00001 -0.00001 2.83205 D74 -0.30737 0.00000 0.00000 -0.00001 -0.00001 -0.30738 D75 -0.32078 0.00000 0.00000 -0.00001 -0.00001 -0.32078 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82297 D77 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11167 D81 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13609 D82 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13517 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.521904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992875 7.927235 6.676614 2 9 0 -2.008215 10.811966 2.835793 3 9 0 2.410647 9.471191 -0.001266 4 8 0 1.072967 8.393570 4.469782 5 7 0 1.117563 11.168654 5.085046 6 7 0 2.150462 10.905433 5.917293 7 7 0 2.702073 12.547911 4.464177 8 7 0 -0.511189 7.358219 6.486006 9 7 0 3.789608 4.282763 11.979356 10 6 0 3.071525 11.757064 5.506362 11 6 0 1.466672 12.143160 4.227425 12 6 0 -0.104991 10.395904 5.144848 13 6 0 -0.064655 9.168946 4.192747 14 6 0 -1.365131 8.318998 4.371655 15 6 0 -1.373263 7.103722 3.433124 16 6 0 -1.499130 7.858965 5.799890 17 6 0 -2.209191 7.235597 8.040153 18 6 0 -0.890801 7.007279 7.765123 19 6 0 2.997898 4.745119 11.268984 20 6 0 0.109869 6.429483 8.681378 21 6 0 -0.108316 6.399045 10.064159 22 6 0 0.832872 5.844371 10.916444 23 6 0 2.017665 5.316998 10.389952 24 6 0 2.251535 5.349782 9.010915 25 6 0 1.300909 5.903279 8.167527 26 6 0 0.061707 9.652642 2.750730 27 6 0 1.187192 9.326278 1.996232 28 6 0 1.312096 9.800858 0.700743 29 6 0 0.351373 10.601338 0.105453 30 6 0 -0.777125 10.933128 0.846806 31 6 0 -0.900387 10.457877 2.141109 32 1 0 4.041873 11.814059 5.978956 33 1 0 0.798860 12.522205 3.467298 34 1 0 0.906308 7.948039 5.319921 35 1 0 -2.219951 8.956335 4.135342 36 1 0 -2.757674 7.021912 8.945368 37 1 0 -1.011562 6.826205 10.485619 38 1 0 0.658278 5.826262 11.986002 39 1 0 3.170415 4.941443 8.606025 40 1 0 1.475863 5.925045 7.098397 41 1 0 1.960861 8.706596 2.429087 42 1 0 0.483683 10.955183 -0.909695 43 1 0 -1.560750 11.556283 0.432866 44 1 0 -0.945937 11.045303 4.899821 45 1 0 -0.211060 10.061045 6.177044 46 1 0 -0.493692 6.482375 3.614202 47 1 0 -2.269526 6.501850 3.599613 48 1 0 -1.364718 7.426091 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903380 0.000000 3 F 8.727882 5.419679 0.000000 4 O 4.649586 4.244083 4.789668 0.000000 5 N 5.471343 3.867409 5.515796 2.842820 0.000000 6 N 5.991674 5.176772 6.095415 3.092853 1.352332 7 N 7.660154 5.277494 5.430590 4.462350 2.190548 8 N 2.553209 5.243425 7.422025 2.765260 4.374350 9 N 9.348975 12.643179 13.128466 8.981792 10.103803 10 C 7.267326 5.816262 5.999661 4.047446 2.083674 11 C 6.607580 3.972852 5.090415 3.777984 1.344267 12 C 4.096402 3.021110 5.802242 2.419223 1.447535 13 C 4.035581 2.884140 4.879365 1.404329 2.488507 14 C 2.848836 2.997886 5.891220 2.441211 3.846197 15 C 3.717734 3.809336 5.631866 2.953373 5.045466 16 C 1.733373 4.214885 7.179069 2.944601 4.279267 17 C 1.718070 6.317924 9.539664 4.986082 5.938762 18 C 2.539663 6.326337 8.791314 4.078904 5.341664 19 C 8.191770 11.531978 12.235160 7.952717 9.112549 20 C 3.986146 7.606793 9.483346 4.745813 6.033970 21 C 4.704413 8.679444 10.821091 6.055627 7.003107 22 C 6.078719 9.901802 11.612044 6.936535 7.901534 23 C 6.760749 10.171907 11.197730 6.738410 7.949471 24 C 6.292540 9.279712 9.911141 5.592456 7.110388 25 C 4.975520 7.966987 8.982799 4.463947 6.104054 26 C 5.264985 2.373994 3.622695 2.358611 2.976937 27 C 6.429328 3.622535 2.346878 2.646023 3.597216 28 C 7.599624 4.074954 1.344734 4.030297 4.596827 29 C 7.843148 3.614800 2.351431 4.943915 5.070033 30 C 6.923265 2.342292 3.608098 4.795638 4.648439 31 C 5.599416 1.354713 4.065251 3.684862 3.639243 32 H 8.067330 6.891098 6.626687 4.774071 3.125254 33 H 6.766884 3.347146 4.892594 4.257432 2.133256 34 H 4.128520 4.781989 5.735683 0.974172 3.236071 35 H 2.848600 2.275308 6.230492 3.357360 4.115251 36 H 2.454012 7.228631 10.618510 6.048647 6.864038 37 H 4.432425 8.683285 11.343818 6.556843 7.249567 38 H 6.777508 10.756103 12.651122 7.953402 8.739296 39 H 7.115035 9.725062 9.756091 5.781434 7.442423 40 H 4.914904 7.361426 7.990881 3.628438 5.628267 41 H 6.571788 4.511271 2.587185 2.247393 3.718467 42 H 8.877331 4.500972 2.596279 5.987310 6.031939 43 H 7.362429 2.555053 4.506448 5.765059 5.382044 44 H 4.131501 2.333043 6.145334 3.360446 2.075466 45 H 3.541357 3.867506 6.737417 2.709971 2.045605 46 H 4.208550 4.652425 5.517228 2.615168 5.169210 47 H 3.467404 4.385066 6.609639 3.938027 5.954657 48 H 4.613142 3.475253 4.914442 3.347499 5.237773 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471079 6.430066 0.000000 9 N 9.126619 11.223784 7.624447 0.000000 10 C 1.320036 1.359443 5.757202 9.913651 0.000000 11 C 2.203450 1.321397 5.648786 11.281592 2.088133 12 C 2.437901 3.601952 3.345330 9.962374 3.474723 13 C 3.300938 4.375598 2.955869 9.968020 4.273121 14 C 4.630123 5.868084 2.474427 10.036914 5.726410 15 C 5.748108 6.878272 3.182456 10.375507 6.760773 16 C 4.755447 6.435872 1.302892 8.885143 6.014335 17 C 6.081185 8.070242 2.305129 7.760292 7.399306 18 C 5.278196 7.382654 1.379639 6.862141 6.585019 19 C 8.204158 10.357436 6.482196 1.159830 9.076377 20 C 5.642545 7.870163 2.463315 5.387536 6.872791 21 C 6.527335 8.778761 3.726325 4.831195 7.719667 22 C 7.234770 9.490159 4.871039 3.508659 8.321087 23 C 7.159114 9.373864 5.079615 2.595309 8.150737 24 C 6.359715 8.525777 4.247544 3.509393 7.348982 25 C 5.550390 7.734933 2.868460 4.832157 6.669608 26 C 3.994935 4.276682 4.420958 11.309305 4.591415 27 C 4.335474 4.331805 5.188046 11.483570 4.666952 28 C 5.397716 4.862280 6.539123 12.798225 5.478714 29 C 6.091525 5.321034 7.209250 13.882918 6.156683 30 C 5.855029 5.272353 6.682161 13.748312 6.099380 31 C 4.875198 4.768921 5.351400 12.526739 5.365529 32 H 2.099247 2.151316 6.390773 9.632697 1.080819 33 H 3.231602 2.148638 6.123363 12.218351 3.147733 34 H 3.263580 5.011576 1.927936 8.129929 4.385384 35 H 5.106353 6.101956 3.316543 10.930948 6.141945 36 H 6.952753 8.968087 3.347874 7.718479 8.260024 37 H 6.892612 9.098724 4.065749 5.634854 8.110362 38 H 8.053187 10.292498 5.827908 3.491083 9.109550 39 H 6.621085 8.673674 4.887689 3.492366 7.488016 40 H 5.162786 7.232224 2.525349 5.645730 6.252452 41 H 4.127762 4.409840 4.938395 10.682802 4.473092 42 H 7.027688 6.027979 8.283979 14.885495 6.964605 43 H 6.653995 5.950332 7.440821 14.657826 6.873038 44 H 3.262285 3.969332 4.037274 10.875531 4.124863 45 H 2.521359 4.195803 2.736933 9.113765 3.755217 46 H 5.644397 6.908408 3.002443 9.651982 6.641791 47 H 6.655785 7.875222 3.486600 10.576273 7.731739 48 H 6.075145 6.861192 4.184995 11.331913 6.939177 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345462 1.553561 0.000000 14 C 4.760685 2.549376 1.563860 0.000000 15 C 5.838843 3.921349 2.560202 1.535514 0.000000 16 C 5.442698 2.967956 2.521246 1.506467 2.487532 17 C 7.220322 4.774724 4.810344 3.917151 4.684110 18 C 6.667103 4.355010 4.256429 3.668953 4.359849 19 C 10.327595 8.891813 8.889466 8.909645 9.277433 20 C 7.370531 5.318431 5.261457 4.931491 5.495312 21 C 8.339239 6.338336 6.492129 6.137622 6.787289 22 C 9.209746 7.409949 7.554234 7.334116 7.902726 23 C 9.212862 7.603424 7.588077 7.528294 7.942810 24 C 8.345524 6.779604 6.570045 6.589328 6.879479 25 C 7.381598 5.594356 5.322426 5.229924 5.568378 26 C 3.218265 2.512375 1.526218 2.538084 3.003630 27 C 3.604324 3.567579 2.533091 3.629270 3.682437 28 C 4.236479 4.702371 3.806422 4.779022 4.685254 29 C 4.540017 5.064186 4.350953 5.133803 5.126507 30 C 4.234074 4.383325 3.849061 4.427639 4.659267 31 C 3.577131 3.107885 2.563008 3.125080 3.625365 32 H 3.131746 4.461321 5.201032 6.635854 7.615263 33 H 1.080481 2.855219 3.537835 4.813280 5.837743 34 H 4.371109 2.654321 1.924553 2.489227 3.077226 35 H 4.873964 2.750367 2.166518 1.092135 2.154568 36 H 8.144402 5.732757 5.869371 4.953833 5.684024 37 H 8.577683 6.487561 6.781247 6.303491 7.067215 38 H 10.037541 8.262299 8.510640 8.263546 8.883175 39 H 8.598815 7.242871 6.914802 7.064626 7.216604 40 H 6.848906 5.128745 4.619404 4.608403 4.789679 41 H 3.910015 3.807475 2.725249 3.871179 3.833234 42 H 5.363540 6.108750 5.433804 6.185486 6.094430 43 H 4.889621 5.066409 4.698338 5.102190 5.372336 44 H 2.734610 1.090389 2.190281 2.808456 4.227277 45 H 3.309231 1.090325 2.180530 2.761528 4.198282 46 H 6.021923 4.220151 2.781447 2.169406 1.092019 47 H 6.795418 4.715572 3.510935 2.171637 1.092362 48 H 5.800461 4.242458 2.824761 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431369 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613744 5.702315 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034814 2.503557 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420869 23 C 6.316495 5.202777 4.266844 1.435479 2.792227 24 C 5.538426 4.939307 3.764781 2.453885 2.420967 25 C 4.155794 3.756608 2.486833 3.720234 1.399825 26 C 3.866635 6.243163 5.748857 10.259905 6.750086 27 C 4.882330 7.241226 6.555601 10.499981 7.364999 28 C 6.138016 8.535044 7.909634 11.835969 8.746545 29 C 6.585710 8.991338 8.551654 12.881142 9.539873 30 C 5.874080 8.213817 7.955395 12.695040 9.080203 31 C 4.527639 6.847976 6.598200 11.452089 7.747496 32 H 6.810106 8.017896 7.115251 8.890680 7.194262 33 H 5.698031 7.609704 7.193098 11.233216 8.048764 34 H 2.454472 4.196852 3.177049 7.072821 3.773555 35 H 2.120029 4.267154 4.329060 9.790257 5.699077 36 H 3.489789 1.079773 2.208712 6.611323 2.939978 37 H 4.822900 2.753583 2.729188 4.584795 2.161083 38 H 6.859612 5.077236 4.648685 2.675221 3.403700 39 H 6.179885 5.875671 4.633387 2.675753 3.403950 40 H 3.778458 4.022943 2.686420 4.593758 2.150866 41 H 4.904318 7.144036 6.284340 9.742306 6.906704 42 H 7.650925 10.059159 9.629518 13.899870 10.611804 43 H 6.517585 8.772664 8.654725 13.586563 9.854593 44 H 3.356918 5.096211 4.951629 9.788381 6.059761 45 H 2.578862 3.930249 3.508493 8.030214 4.423000 46 H 2.771846 4.806175 4.202780 8.590980 5.103269 47 H 2.697497 4.501158 4.416765 9.468427 5.611692 48 H 3.440343 5.716546 5.412665 10.250104 6.538724 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414314 2.789099 2.407621 1.386129 0.000000 26 C 8.006313 9.043036 8.998961 7.905686 6.703360 27 C 8.679774 9.582243 9.339086 8.133334 7.057955 28 C 10.062975 10.965582 10.699701 9.473837 8.422832 29 C 10.818798 11.821087 11.682110 10.511741 9.379254 30 C 10.293921 11.396716 11.420306 10.344042 9.121982 31 C 8.937349 10.064548 10.148255 9.122581 7.868150 32 H 7.952064 8.385323 8.109630 7.361043 6.873139 33 H 9.046249 10.004219 10.065964 9.180719 8.133534 34 H 5.092802 5.979287 5.819167 4.709990 3.527833 35 H 6.793350 8.061475 8.385840 7.534761 6.162476 36 H 2.942576 4.261897 5.272326 5.281334 4.281177 37 H 1.084410 2.133435 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083982 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083568 41 H 8.240183 9.027730 8.652628 7.394130 6.420577 42 H 11.896820 12.887975 12.721016 11.531016 10.420439 43 H 11.021274 12.176238 12.283212 11.253315 9.998526 44 H 6.997122 8.149455 8.469827 7.717765 6.493584 45 H 5.341391 6.429000 6.724714 6.024218 4.851297 46 H 6.461996 7.449131 7.319549 6.159834 4.928358 47 H 6.817019 7.974532 8.117425 7.144890 5.828562 48 H 7.844311 8.946474 8.938426 7.825025 6.542913 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442992 2.785981 2.380801 1.390395 0.000000 31 C 1.394872 2.378970 2.720554 2.394030 1.384297 32 H 5.561914 5.495484 6.274089 7.041912 7.094910 33 H 3.048156 3.539602 3.914456 3.897689 3.446139 34 H 3.196837 3.609065 4.993437 5.876957 5.635021 35 H 2.758253 4.039960 4.998505 5.055467 4.099260 36 H 7.296794 8.316403 9.605177 10.031080 9.209066 37 H 8.304767 9.118912 10.487695 11.129108 10.479909 38 H 10.014356 10.598366 11.982570 12.807927 12.337834 39 H 8.132893 8.176143 9.463655 10.594392 10.568294 40 H 5.898900 6.138713 7.481893 8.487252 8.321012 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908118 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868879 3.377354 2.162252 1.083392 44 H 2.751989 3.992007 4.927435 4.986590 4.058079 45 H 3.461333 4.469248 5.690130 6.121476 5.430690 46 H 3.332364 3.678448 4.770896 5.476432 5.248621 47 H 4.010329 4.743113 5.667003 5.990331 5.425996 48 H 2.668835 3.205876 3.956877 4.271322 3.876156 31 32 33 34 35 31 C 0.000000 32 H 6.402674 0.000000 33 H 2.984572 4.162575 0.000000 34 H 4.434894 5.021176 4.936269 0.000000 35 H 2.823622 7.125724 4.719633 3.491903 0.000000 36 H 7.845592 8.831654 8.538818 5.237016 5.212244 37 H 9.101222 8.409869 9.218398 5.623270 6.806149 38 H 10.991052 9.131650 10.836223 7.000006 8.928293 39 H 9.423249 7.409034 9.460377 4.996427 8.072324 40 H 7.125155 6.520586 7.560802 2.753157 5.623829 41 H 3.366996 5.156404 4.121529 3.169293 4.522485 42 H 3.386794 7.800763 4.659717 6.930343 6.062791 43 H 2.135572 7.887646 3.963401 6.556608 4.571937 44 H 2.820928 5.160792 2.697717 3.633228 2.563460 45 H 4.113566 4.604318 3.797364 2.539284 3.069947 46 H 4.259110 7.388522 6.178334 2.649085 3.061377 47 H 4.433049 8.585720 6.758489 3.890610 2.512759 48 H 3.077181 7.833864 5.640303 3.743948 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726919 2.457519 0.000000 39 H 6.291720 4.957230 4.303253 0.000000 40 H 4.747342 4.297981 4.956500 2.472230 0.000000 41 H 8.219772 8.790840 10.066165 7.334437 5.456620 42 H 11.095012 12.212182 13.879313 11.572922 9.508746 43 H 9.718840 11.123538 13.085572 11.529986 9.239111 44 H 5.986361 7.000446 8.945718 8.242416 6.075845 45 H 4.835824 5.446908 7.241072 6.598837 4.560822 46 H 5.817047 6.899476 8.476117 6.381101 4.040962 47 H 5.393130 7.007478 8.908422 7.555924 5.157726 48 H 6.714360 8.125955 9.937009 8.086140 5.700475 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950491 2.518630 0.000000 44 H 4.474769 5.983512 4.537927 0.000000 45 H 4.538608 7.176631 6.087117 1.772035 0.000000 46 H 3.518024 6.436375 6.083096 4.762106 4.410773 47 H 4.911946 6.909862 6.006491 4.907687 4.852659 48 H 3.563809 5.172620 4.574436 4.424433 4.755957 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729770 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 3126.4899881379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4475324992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2375 2265. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2784 374. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000075 0.000002238 0.000001157 2 9 0.000000347 0.000001838 0.000001292 3 9 -0.000001278 -0.000000591 -0.000000787 4 8 -0.000000120 0.000000022 -0.000000634 5 7 0.000001762 0.000000284 0.000000141 6 7 0.000001900 -0.000001653 0.000000268 7 7 0.000002181 -0.000001515 -0.000000663 8 7 0.000000204 0.000000238 0.000000031 9 7 -0.000000083 -0.000003136 -0.000001994 10 6 0.000001638 -0.000001618 -0.000000661 11 6 0.000001689 -0.000000267 -0.000000044 12 6 0.000001383 0.000000281 0.000000220 13 6 -0.000000207 0.000000029 0.000000853 14 6 -0.000000450 0.000000989 0.000000781 15 6 -0.000001832 0.000001079 0.000000594 16 6 -0.000000991 0.000000919 0.000000666 17 6 0.000000414 0.000001215 0.000000106 18 6 -0.000000408 0.000000453 0.000001109 19 6 -0.000000183 -0.000002436 -0.000001688 20 6 0.000000005 -0.000000127 -0.000000484 21 6 0.000000400 -0.000000403 -0.000000116 22 6 0.000000476 -0.000001256 -0.000000487 23 6 -0.000000160 -0.000001702 -0.000001183 24 6 -0.000000232 -0.000001725 -0.000001034 25 6 -0.000000442 -0.000001031 -0.000000741 26 6 0.000000255 0.000000481 0.000000270 27 6 -0.000000493 -0.000000089 -0.000000597 28 6 -0.000001424 0.000000309 0.000000344 29 6 -0.000000469 0.000000562 0.000000090 30 6 -0.000000417 0.000001556 0.000000428 31 6 -0.000000764 0.000001472 0.000000970 32 1 0.000001944 -0.000002386 -0.000000943 33 1 0.000001868 -0.000000012 0.000000410 34 1 -0.000000666 -0.000000375 -0.000000076 35 1 -0.000000342 0.000001848 0.000000866 36 1 0.000000462 0.000001276 0.000000925 37 1 0.000000756 0.000000018 0.000000250 38 1 0.000000833 -0.000001214 -0.000000539 39 1 -0.000001087 -0.000002287 -0.000001603 40 1 -0.000000940 -0.000001063 -0.000000958 41 1 -0.000001166 -0.000000412 -0.000000665 42 1 -0.000000947 0.000000892 0.000000281 43 1 -0.000000102 0.000001920 0.000001247 44 1 0.000001187 0.000001003 0.000000911 45 1 0.000001156 -0.000000019 0.000000515 46 1 -0.000001968 0.000000823 0.000000042 47 1 -0.000001902 0.000001937 0.000000682 48 1 -0.000001860 0.000001639 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000657 RMS 0.000000156 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 DE= -2.23D-11 DEPred=-2.52D-12 R= 8.84D+00 Trust test= 8.84D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00004 0.00289 0.00384 0.00509 0.00607 Eigenvalues --- 0.00715 0.00952 0.01162 0.01303 0.01378 Eigenvalues --- 0.01505 0.01636 0.01680 0.01757 0.01878 Eigenvalues --- 0.01922 0.01981 0.02084 0.02109 0.02125 Eigenvalues --- 0.02165 0.02205 0.02216 0.02280 0.02336 Eigenvalues --- 0.02464 0.02602 0.02691 0.02742 0.02901 Eigenvalues --- 0.03234 0.03336 0.03973 0.04201 0.04503 Eigenvalues --- 0.04795 0.04990 0.05077 0.05139 0.05411 Eigenvalues --- 0.05533 0.05691 0.06645 0.06856 0.07059 Eigenvalues --- 0.07633 0.07844 0.08301 0.08937 0.10099 Eigenvalues --- 0.11469 0.11951 0.12722 0.13582 0.13792 Eigenvalues --- 0.14347 0.14699 0.14934 0.14970 0.15097 Eigenvalues --- 0.15356 0.15589 0.15618 0.15851 0.15930 Eigenvalues --- 0.16665 0.17956 0.18006 0.18729 0.19417 Eigenvalues --- 0.19928 0.20413 0.21178 0.21554 0.21829 Eigenvalues --- 0.22055 0.22637 0.22891 0.23286 0.23621 Eigenvalues --- 0.23965 0.24719 0.25237 0.26056 0.26836 Eigenvalues --- 0.27390 0.27690 0.28820 0.29090 0.30074 Eigenvalues --- 0.30731 0.31239 0.32524 0.33272 0.33512 Eigenvalues --- 0.33756 0.34087 0.34389 0.34602 0.34990 Eigenvalues --- 0.35178 0.35215 0.35452 0.35542 0.35709 Eigenvalues --- 0.35796 0.35878 0.36206 0.36299 0.36401 Eigenvalues --- 0.37370 0.37802 0.38345 0.39053 0.39165 Eigenvalues --- 0.40930 0.41164 0.41464 0.42057 0.42656 Eigenvalues --- 0.43470 0.43957 0.45193 0.45880 0.46771 Eigenvalues --- 0.47157 0.47934 0.48202 0.49153 0.49647 Eigenvalues --- 0.50125 0.50995 0.52084 0.53014 0.58338 Eigenvalues --- 0.61442 0.63646 1.27378 Eigenvalue 1 is 4.13D-05 Eigenvector: D58 D61 D76 D55 D59 1 0.24851 0.23970 -0.23708 0.23554 0.23349 D57 D62 D60 D56 D54 1 0.23114 0.22468 0.22234 0.22052 0.21817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 241 240 239 238 237 RFO step: Lambda=-1.31123269D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08522 0.76293 0.01973 0.07265 0.05946 Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.653194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927246 6.676612 2 9 0 -2.008222 10.811963 2.835795 3 9 0 2.410639 9.471199 -0.001272 4 8 0 1.072969 8.393575 4.469780 5 7 0 1.117566 11.168648 5.085059 6 7 0 2.150452 10.905421 5.917320 7 7 0 2.702095 12.547883 4.464196 8 7 0 -0.511194 7.358214 6.486000 9 7 0 3.789624 4.282794 11.979349 10 6 0 3.071526 11.757041 5.506394 11 6 0 1.466693 12.143144 4.227433 12 6 0 -0.104993 10.395904 5.144847 13 6 0 -0.064655 9.168946 4.192744 14 6 0 -1.365130 8.318995 4.371651 15 6 0 -1.373256 7.103717 3.433122 16 6 0 -1.499135 7.858963 5.799886 17 6 0 -2.209194 7.235604 8.040149 18 6 0 -0.890805 7.007278 7.765119 19 6 0 2.997908 4.745141 11.268979 20 6 0 0.109866 6.429482 8.681373 21 6 0 -0.108318 6.399048 10.064155 22 6 0 0.832874 5.844381 10.916440 23 6 0 2.017670 5.317013 10.389948 24 6 0 2.251536 5.349789 9.010911 25 6 0 1.300906 5.903277 8.167521 26 6 0 0.061705 9.652645 2.750728 27 6 0 1.187188 9.326282 1.996227 28 6 0 1.312089 9.800864 0.700739 29 6 0 0.351364 10.601342 0.105450 30 6 0 -0.777135 10.933129 0.846805 31 6 0 -0.900395 10.457878 2.141109 32 1 0 4.041869 11.814031 5.978999 33 1 0 0.798894 12.522192 3.467298 34 1 0 0.906305 7.948040 5.319919 35 1 0 -2.219951 8.956329 4.135332 36 1 0 -2.757677 7.021925 8.945366 37 1 0 -1.011566 6.826206 10.485614 38 1 0 0.658281 5.826276 11.985999 39 1 0 3.170414 4.941448 8.606019 40 1 0 1.475855 5.925035 7.098390 41 1 0 1.960858 8.706601 2.429080 42 1 0 0.483671 10.955186 -0.909699 43 1 0 -1.560764 11.556281 0.432865 44 1 0 -0.945936 11.045307 4.899816 45 1 0 -0.211072 10.061041 6.177042 46 1 0 -0.493679 6.482379 3.614200 47 1 0 -2.269513 6.501838 3.599615 48 1 0 -1.364716 7.426086 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903367 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649587 4.244084 4.789671 0.000000 5 N 5.471330 3.867423 5.515808 2.842814 0.000000 6 N 5.991650 5.176785 6.095444 3.092849 1.352332 7 N 7.660141 5.277518 5.430594 4.462328 2.190546 8 N 2.553209 5.243422 7.422029 2.765264 4.374346 9 N 9.348977 12.643166 13.128459 8.981779 10.103768 10 C 7.267304 5.816280 5.999686 4.047432 2.083673 11 C 6.607574 3.972875 5.090410 3.777966 1.344267 12 C 4.096394 3.021110 5.802244 2.419222 1.447535 13 C 4.035579 2.884141 4.879366 1.404328 2.488510 14 C 2.848837 2.997884 5.891219 2.441212 3.846200 15 C 3.717741 3.809340 5.631864 2.953372 5.045469 16 C 1.733371 4.214880 7.179071 2.944606 4.279265 17 C 1.718069 6.317914 9.539665 4.986083 5.938748 18 C 2.539663 6.326332 8.791318 4.078907 5.341655 19 C 8.191771 11.531966 12.235157 7.952707 9.112519 20 C 3.986147 7.606787 9.483350 4.745813 6.033957 21 C 4.704414 8.679438 10.821094 6.055626 7.003091 22 C 6.078720 9.901794 11.612045 6.936530 7.901511 23 C 6.760751 10.171898 11.197730 6.738403 7.949445 24 C 6.292542 9.279705 9.911144 5.592452 7.110367 25 C 4.975522 7.966983 8.982803 4.463947 6.104041 26 C 5.264982 2.373995 3.622695 2.358613 2.976946 27 C 6.429327 3.622536 2.346878 2.646026 3.597227 28 C 7.599620 4.074954 1.344734 4.030300 4.596840 29 C 7.843143 3.614801 2.351431 4.943918 5.070049 30 C 6.923257 2.342293 3.608099 4.795641 4.648457 31 C 5.599407 1.354713 4.065253 3.684864 3.639258 32 H 8.067304 6.891116 6.626721 4.774058 3.125252 33 H 6.766885 3.347174 4.892572 4.257413 2.133256 34 H 4.128518 4.781986 5.735687 0.974173 3.236063 35 H 2.848602 2.275303 6.230485 3.357360 4.115259 36 H 2.454011 7.228619 10.618510 6.048647 6.864021 37 H 4.432423 8.683278 11.343820 6.556842 7.249552 38 H 6.777508 10.756093 12.651122 7.953397 8.739271 39 H 7.115037 9.725055 9.756094 5.781430 7.442404 40 H 4.914906 7.361425 7.990889 3.628443 5.628264 41 H 6.571789 4.511271 2.587184 2.247397 3.718473 42 H 8.877326 4.500974 2.596279 5.987313 6.031957 43 H 7.362419 2.555054 4.506449 5.765062 5.382064 44 H 4.131497 2.333041 6.145330 3.360445 2.075468 45 H 3.541339 3.867501 6.737421 2.709972 2.045605 46 H 4.208562 4.652424 5.517223 2.615161 5.169202 47 H 3.467413 4.385074 6.609638 3.938025 5.954659 48 H 4.613145 3.475257 4.914443 3.347501 5.237781 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471066 6.430053 0.000000 9 N 9.126570 11.223723 7.624443 0.000000 10 C 1.320036 1.359444 5.757186 9.913586 0.000000 11 C 2.203453 1.321396 5.648781 11.281548 2.088134 12 C 2.437900 3.601950 3.345333 9.962358 3.474721 13 C 3.300941 4.375593 2.955870 9.968007 4.273118 14 C 4.630120 5.868082 2.474425 10.036906 5.726405 15 C 5.748105 6.878266 3.182449 10.375497 6.760767 16 C 4.755437 6.435866 1.302893 8.885141 6.014323 17 C 6.081157 8.070224 2.305129 7.760296 7.399278 18 C 5.278174 7.382637 1.379640 6.862141 6.584995 19 C 8.204113 10.357382 6.482193 1.159830 9.076317 20 C 5.642518 7.870138 2.463315 5.387536 6.872758 21 C 6.527303 8.778732 3.726326 4.831196 7.719630 22 C 7.234731 9.490120 4.871038 3.508661 8.321040 23 C 7.159074 9.373818 5.079613 2.595309 8.150686 24 C 6.359683 8.525736 4.247543 3.509391 7.348939 25 C 5.550367 7.734904 2.868459 4.832155 6.669576 26 C 3.994949 4.276685 4.420960 11.309294 4.591427 27 C 4.335496 4.331804 5.188049 11.483561 4.666967 28 C 5.397743 4.862288 6.539124 12.798216 5.478738 29 C 6.091553 5.321055 7.209251 13.882909 6.156713 30 C 5.855054 5.272380 6.682160 13.748301 6.099409 31 C 4.875216 4.768940 5.351399 12.526728 5.365549 32 H 2.099246 2.151317 6.390754 9.632619 1.080819 33 H 3.231604 2.148637 6.123362 12.218312 3.147733 34 H 3.263571 5.011555 1.927937 8.129918 4.385367 35 H 5.106355 6.101963 3.316544 10.930944 6.141948 36 H 6.952721 8.968066 3.347873 7.718487 8.259991 37 H 6.892580 9.098700 4.065749 5.634857 8.110327 38 H 8.053145 10.292458 5.827906 3.491087 9.109501 39 H 6.621057 8.673631 4.887686 3.492363 7.487974 40 H 5.162776 7.232204 2.525349 5.645728 6.252433 41 H 4.127782 4.409828 4.938400 10.682795 4.473100 42 H 7.027718 6.028004 8.283980 14.885486 6.964639 43 H 6.654020 5.950367 7.440820 14.657815 6.873071 44 H 3.262285 3.969337 4.037281 10.875519 4.124865 45 H 2.521354 4.195803 2.736933 9.113752 3.755214 46 H 5.644386 6.908387 3.002436 9.651972 6.641772 47 H 6.655779 7.875218 3.486586 10.576258 7.731731 48 H 6.075151 6.861194 4.184990 11.331905 6.939180 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345458 1.553562 0.000000 14 C 4.760687 2.549378 1.563861 0.000000 15 C 5.838842 3.921351 2.560202 1.535514 0.000000 16 C 5.442697 2.967958 2.521248 1.506466 2.487531 17 C 7.220312 4.774718 4.810342 3.917150 4.684110 18 C 6.667094 4.355009 4.256429 3.668952 4.359845 19 C 10.327557 8.891800 8.889456 8.909639 9.277424 20 C 7.370516 5.318429 5.261455 4.931488 5.495305 21 C 8.339222 6.338333 6.492126 6.137620 6.787284 22 C 9.209721 7.409942 7.554229 7.334112 7.902720 23 C 9.212830 7.603415 7.588070 7.528289 7.942803 24 C 8.345497 6.779598 6.570040 6.589324 6.879469 25 C 7.381580 5.594355 5.322424 5.229920 5.568368 26 C 3.218266 2.512376 1.526219 2.538085 3.003633 27 C 3.604319 3.567581 2.533091 3.629269 3.682437 28 C 4.236479 4.702372 3.806422 4.779020 4.685253 29 C 4.540028 5.064187 4.350954 5.133802 5.126509 30 C 4.234094 4.383327 3.849062 4.427638 4.659270 31 C 3.577146 3.107885 2.563009 3.125078 3.625368 32 H 3.131746 4.461318 5.201031 6.635849 7.615256 33 H 1.080480 2.855220 3.537831 4.813285 5.837746 34 H 4.371094 2.654320 1.924551 2.489224 3.077220 35 H 4.873974 2.750372 2.166519 1.092136 2.154568 36 H 8.144390 5.732748 5.869368 4.953831 5.684025 37 H 8.577671 6.487558 6.781245 6.303489 7.067211 38 H 10.037515 8.262290 8.510634 8.263543 8.883169 39 H 8.598785 7.242865 6.914796 7.064620 7.216593 40 H 6.848896 5.128751 4.619406 4.608400 4.789668 41 H 3.910001 3.807477 2.725248 3.871178 3.833231 42 H 5.363553 6.108752 5.433805 6.185485 6.094431 43 H 4.889647 5.066411 4.698340 5.102188 5.372339 44 H 2.734617 1.090389 2.190283 2.808462 4.227283 45 H 3.309233 1.090326 2.180530 2.761524 4.198277 46 H 6.021908 4.220146 2.781441 2.169404 1.092019 47 H 6.795420 4.715574 3.510935 2.171637 1.092362 48 H 5.800465 4.242461 2.824763 2.173953 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735002 6.613747 5.702315 0.000000 20 C 3.596563 2.537526 1.474691 4.227706 0.000000 21 C 4.716961 3.034815 2.503557 3.719630 1.400220 22 C 5.972933 4.411658 3.775477 2.453565 2.420869 23 C 6.316494 5.202780 4.266844 1.435478 2.792227 24 C 5.538426 4.939310 3.764781 2.453883 2.420967 25 C 4.155795 3.756609 2.486834 3.720233 1.399825 26 C 3.866637 6.243161 5.748857 10.259897 6.750085 27 C 4.882333 7.241225 6.555604 10.499975 7.365002 28 C 6.138017 8.535042 7.909635 11.835963 8.746547 29 C 6.585710 8.991334 8.551654 12.881135 9.539873 30 C 5.874078 8.213811 7.955394 12.695032 9.080202 31 C 4.527636 6.847969 6.598197 11.452079 7.747493 32 H 6.810093 8.017863 7.115221 8.890609 7.194223 33 H 5.698035 7.609703 7.193095 11.233183 8.048754 34 H 2.454474 4.196850 3.177049 7.072812 3.773554 35 H 2.120030 4.267155 4.329062 9.790254 5.699078 36 H 3.489786 1.079772 2.208711 6.611329 2.939980 37 H 4.822900 2.753582 2.729188 4.584798 2.161084 38 H 6.859611 5.077238 4.648684 2.675224 3.403700 39 H 6.179884 5.875674 4.633387 2.675751 3.403950 40 H 3.778460 4.022945 2.686421 4.593757 2.150867 41 H 4.904322 7.144038 6.284345 9.742302 6.906708 42 H 7.650924 10.059155 9.629518 13.899864 10.611804 43 H 6.517581 8.772655 8.654722 13.586554 9.854590 44 H 3.356924 5.096210 4.951634 9.788372 6.059763 45 H 2.578856 3.930236 3.508489 8.030203 4.422996 46 H 2.771849 4.806180 4.202779 8.590972 5.103264 47 H 2.697492 4.501155 4.416755 9.468413 5.611679 48 H 3.440341 5.716544 5.412661 10.250097 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407648 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414316 2.789100 2.407621 1.386129 0.000000 26 C 8.006312 9.043032 8.998955 7.905683 6.703360 27 C 8.679775 9.582242 9.339084 8.133334 7.057957 28 C 10.062976 10.965581 10.699698 9.473837 8.422835 29 C 10.818798 11.821084 11.682106 10.511740 9.379255 30 C 10.293918 11.396712 11.420301 10.344040 9.121982 31 C 8.937345 10.064542 10.148248 9.122577 7.868148 32 H 7.952018 8.385266 8.109568 7.360992 6.873101 33 H 9.046239 10.004200 10.065938 9.180695 8.133519 34 H 5.092800 5.979283 5.819161 4.709987 3.527832 35 H 6.793352 8.061476 8.385838 7.534759 6.162476 36 H 2.942578 4.261901 5.272331 5.281339 4.281180 37 H 1.084411 2.133436 3.385718 3.873292 3.401893 38 H 2.146911 1.083867 2.157467 3.408321 3.872941 39 H 3.873092 3.408434 2.156912 1.083982 2.147663 40 H 3.395593 3.872652 3.390812 2.142503 1.083569 41 H 8.240186 9.027732 8.652628 7.394131 6.420582 42 H 11.896819 12.887972 12.721013 11.531015 10.420440 43 H 11.021270 12.176233 12.283206 11.253312 9.998525 44 H 6.997123 8.149452 8.469821 7.717762 6.493586 45 H 5.341386 6.428992 6.724706 6.024213 4.851297 46 H 6.461994 7.449126 7.319543 6.159825 4.928349 47 H 6.817008 7.974520 8.117411 7.144873 5.828544 48 H 7.844307 8.946470 8.938420 7.825018 6.542906 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428871 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390395 0.000000 31 C 1.394873 2.378971 2.720555 2.394032 1.384298 32 H 5.561927 5.495505 6.274120 7.041948 7.094942 33 H 3.048150 3.539585 3.914441 3.897688 3.446153 34 H 3.196838 3.609068 4.993440 5.876959 5.635022 35 H 2.758249 4.039954 4.998497 5.055459 4.099252 36 H 7.296790 8.316402 9.605174 10.031075 9.209058 37 H 8.304766 9.118914 10.487695 11.129107 10.479905 38 H 10.014352 10.598364 11.982567 12.807923 12.337828 39 H 8.132890 8.176142 9.463655 10.594391 10.568292 40 H 5.898904 6.138720 7.481900 8.487257 8.321015 41 H 2.145982 1.081633 2.146037 3.402906 3.867509 42 H 3.908118 3.404801 2.147614 1.083161 2.162273 43 H 3.410091 3.868880 3.377355 2.162254 1.083392 44 H 2.751986 3.992003 4.927430 4.986585 4.058075 45 H 3.461333 4.469252 5.690132 6.121477 5.430690 46 H 3.332360 3.678442 4.770891 5.476429 5.248619 47 H 4.010334 4.743113 5.667004 5.990335 5.426002 48 H 2.668839 3.205878 3.956878 4.271325 3.876160 31 32 33 34 35 31 C 0.000000 32 H 6.402697 0.000000 33 H 2.984586 4.162574 0.000000 34 H 4.434894 5.021158 4.936254 0.000000 35 H 2.823615 7.125725 4.719647 3.491901 0.000000 36 H 7.845583 8.831615 8.538815 5.237014 5.212245 37 H 9.101217 8.409826 9.218393 5.623268 6.806152 38 H 10.991044 9.131589 10.836204 7.000001 8.928294 39 H 9.423245 7.408985 9.460351 4.996423 8.072320 40 H 7.125157 6.520563 7.560793 2.753162 5.623828 41 H 3.366996 5.156419 4.121503 3.169298 4.522480 42 H 3.386795 7.800804 4.659718 6.930345 6.062783 43 H 2.135573 7.887683 3.963427 6.556609 4.571929 44 H 2.820923 5.160792 2.697726 3.633228 2.563470 45 H 4.113563 4.604313 3.797368 2.539284 3.069945 46 H 4.259108 7.388503 6.178322 2.649074 3.061375 47 H 4.433055 8.585710 6.758498 3.890600 2.512763 48 H 3.077185 7.833868 5.640308 3.743946 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726922 2.457520 0.000000 39 H 6.291724 4.957231 4.303254 0.000000 40 H 4.747344 4.297983 4.956501 2.472229 0.000000 41 H 8.219774 8.790844 10.066165 7.334438 5.456629 42 H 11.095007 12.212181 13.879309 11.572922 9.508751 43 H 9.718830 11.123533 13.085565 11.529983 9.239113 44 H 5.986358 7.000447 8.945713 8.242413 6.075853 45 H 4.835808 5.446902 7.241063 6.598834 4.560828 46 H 5.817054 6.899474 8.476113 6.381089 4.040950 47 H 5.393129 7.007469 8.908411 7.555905 5.157704 48 H 6.714359 8.125951 9.937004 8.086131 5.700467 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474766 5.983507 4.537924 0.000000 45 H 4.538613 7.176632 6.087115 1.772036 0.000000 46 H 3.518015 6.436372 6.083095 4.762106 4.410764 47 H 4.911942 6.909866 6.006499 4.907697 4.852653 48 H 3.563808 5.172622 4.574439 4.424438 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729772 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4903681779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4479125458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000007 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3636 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2933 914. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000410 0.000001949 0.000001009 2 9 0.000000317 0.000001909 0.000001321 3 9 -0.000001514 -0.000000555 -0.000000588 4 8 -0.000000320 -0.000001010 0.000000501 5 7 0.000000395 -0.000000812 -0.000000275 6 7 0.000001285 -0.000001075 -0.000000841 7 7 0.000002776 -0.000001290 0.000000507 8 7 -0.000000917 0.000000458 0.000000079 9 7 0.000000017 -0.000003329 -0.000001805 10 6 0.000002223 -0.000000890 -0.000001522 11 6 0.000002225 -0.000001172 0.000001297 12 6 0.000001251 -0.000000386 0.000000913 13 6 -0.000000872 0.000001437 0.000000652 14 6 -0.000000799 0.000001186 0.000000582 15 6 -0.000001758 0.000001652 0.000000540 16 6 0.000001036 0.000001107 0.000000480 17 6 0.000000094 0.000001176 0.000000978 18 6 0.000000439 0.000000512 0.000000312 19 6 -0.000000346 -0.000002159 -0.000001687 20 6 -0.000000239 -0.000000401 -0.000000025 21 6 0.000000636 -0.000000165 -0.000000870 22 6 0.000000735 -0.000001196 -0.000000439 23 6 -0.000000547 -0.000001856 -0.000001037 24 6 -0.000000558 -0.000001942 -0.000001376 25 6 -0.000000794 -0.000000736 -0.000000674 26 6 -0.000000578 0.000000257 0.000000560 27 6 -0.000000780 0.000000047 -0.000000151 28 6 -0.000000968 0.000000395 -0.000000575 29 6 -0.000001261 0.000000789 0.000000376 30 6 -0.000000088 0.000001160 0.000001018 31 6 0.000000201 0.000001481 -0.000000046 32 1 0.000002288 -0.000002405 -0.000000941 33 1 0.000001428 0.000000094 -0.000000045 34 1 -0.000000122 -0.000000055 -0.000001030 35 1 -0.000000217 0.000001779 0.000001104 36 1 0.000000421 0.000001216 0.000001012 37 1 0.000001098 -0.000000116 0.000000242 38 1 0.000000965 -0.000001298 -0.000000547 39 1 -0.000000982 -0.000002202 -0.000001477 40 1 -0.000000941 -0.000000864 -0.000000746 41 1 -0.000000841 -0.000000659 -0.000000490 42 1 -0.000000944 0.000000878 0.000000441 43 1 0.000000098 0.000001890 0.000001309 44 1 0.000001293 0.000001056 0.000000874 45 1 0.000001201 0.000000328 0.000000133 46 1 -0.000001815 0.000000507 -0.000000053 47 1 -0.000001996 0.000001924 0.000000634 48 1 -0.000001815 0.000001385 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001102 RMS 0.000000204 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 DE= -9.09D-12 DEPred=-2.65D-11 R= 3.43D-01 Trust test= 3.43D-01 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00040 0.00192 0.00375 0.00546 0.00624 Eigenvalues --- 0.00832 0.00878 0.01276 0.01328 0.01490 Eigenvalues --- 0.01534 0.01695 0.01809 0.01877 0.01935 Eigenvalues --- 0.01970 0.02008 0.02087 0.02143 0.02162 Eigenvalues --- 0.02184 0.02212 0.02246 0.02301 0.02397 Eigenvalues --- 0.02485 0.02540 0.02695 0.02746 0.02867 Eigenvalues --- 0.03178 0.03452 0.03799 0.04113 0.04610 Eigenvalues --- 0.04651 0.04841 0.05096 0.05269 0.05389 Eigenvalues --- 0.05493 0.05545 0.06352 0.06761 0.07171 Eigenvalues --- 0.07451 0.07857 0.08445 0.08792 0.09858 Eigenvalues --- 0.11868 0.12371 0.13426 0.13581 0.13947 Eigenvalues --- 0.14563 0.14635 0.14915 0.14994 0.15214 Eigenvalues --- 0.15362 0.15559 0.15797 0.15904 0.16246 Eigenvalues --- 0.17052 0.18073 0.18292 0.19338 0.19398 Eigenvalues --- 0.20045 0.20511 0.20782 0.21777 0.21909 Eigenvalues --- 0.22169 0.22633 0.22802 0.23186 0.23481 Eigenvalues --- 0.23871 0.24849 0.25206 0.26344 0.27088 Eigenvalues --- 0.27590 0.28266 0.28703 0.29740 0.29940 Eigenvalues --- 0.30916 0.31491 0.32340 0.33008 0.33556 Eigenvalues --- 0.33808 0.34351 0.34585 0.34740 0.34806 Eigenvalues --- 0.35203 0.35329 0.35423 0.35606 0.35686 Eigenvalues --- 0.35758 0.36010 0.36278 0.36499 0.36605 Eigenvalues --- 0.37284 0.37416 0.38041 0.38966 0.39165 Eigenvalues --- 0.40320 0.41682 0.42048 0.42782 0.43281 Eigenvalues --- 0.43716 0.44991 0.45525 0.46331 0.46776 Eigenvalues --- 0.47247 0.47777 0.47994 0.49258 0.50088 Eigenvalues --- 0.51144 0.52059 0.52601 0.52850 0.57961 Eigenvalues --- 0.61343 0.64716 1.26869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 242 241 240 239 238 RFO step: Lambda=-2.16850174D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12512 0.09269 0.44022 0.03835 0.30362 Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65379 0.00000 0.00000 0.00000 0.00001 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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-0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.633738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992872 7.927220 6.676593 2 9 0 -2.008225 10.811982 2.835816 3 9 0 2.410622 9.471229 -0.001283 4 8 0 1.072978 8.393573 4.469757 5 7 0 1.117577 11.168638 5.085047 6 7 0 2.150471 10.905415 5.917303 7 7 0 2.702102 12.547875 4.464176 8 7 0 -0.511177 7.358225 6.486002 9 7 0 3.789607 4.282818 11.979398 10 6 0 3.071543 11.757035 5.506369 11 6 0 1.466701 12.143131 4.227414 12 6 0 -0.104982 10.395894 5.144853 13 6 0 -0.064653 9.168945 4.192739 14 6 0 -1.365123 8.318992 4.371648 15 6 0 -1.373245 7.103714 3.433117 16 6 0 -1.499121 7.858956 5.799882 17 6 0 -2.209192 7.235582 8.040135 18 6 0 -0.890794 7.007285 7.765119 19 6 0 2.997892 4.745146 11.269013 20 6 0 0.109872 6.429492 8.681382 21 6 0 -0.108325 6.399053 10.064162 22 6 0 0.832859 5.844380 10.916455 23 6 0 2.017655 5.317006 10.389973 24 6 0 2.251529 5.349777 9.010938 25 6 0 1.300913 5.903280 8.167539 26 6 0 0.061693 9.652649 2.750721 27 6 0 1.187170 9.326289 1.996212 28 6 0 1.312069 9.800888 0.700730 29 6 0 0.351341 10.601368 0.105451 30 6 0 -0.777153 10.933152 0.846816 31 6 0 -0.900409 10.457891 2.141115 32 1 0 4.041884 11.814033 5.978977 33 1 0 0.798906 12.522170 3.467269 34 1 0 0.906330 7.948039 5.319897 35 1 0 -2.219948 8.956322 4.135328 36 1 0 -2.757670 7.021887 8.945351 37 1 0 -1.011576 6.826213 10.485610 38 1 0 0.658258 5.826271 11.986013 39 1 0 3.170404 4.941421 8.606056 40 1 0 1.475867 5.925037 7.098409 41 1 0 1.960842 8.706604 2.429055 42 1 0 0.483642 10.955217 -0.909697 43 1 0 -1.560787 11.556303 0.432888 44 1 0 -0.945932 11.045298 4.899846 45 1 0 -0.211039 10.061014 6.177043 46 1 0 -0.493671 6.482369 3.614199 47 1 0 -2.269506 6.501838 3.599594 48 1 0 -1.364690 7.426091 2.389532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903361 0.000000 3 F 8.727871 5.419682 0.000000 4 O 4.649596 4.244087 4.789659 0.000000 5 N 5.471344 3.867413 5.515788 2.842808 0.000000 6 N 5.991673 5.176779 6.095427 3.092852 1.352334 7 N 7.660155 5.277505 5.430565 4.462321 2.190547 8 N 2.553211 5.243420 7.422032 2.765273 4.374330 9 N 9.348980 12.643177 13.128516 8.981820 10.103778 10 C 7.267326 5.816272 5.999663 4.047432 2.083676 11 C 6.607585 3.972859 5.090376 3.777954 1.344269 12 C 4.096400 3.021111 5.802239 2.419222 1.447536 13 C 4.035577 2.884143 4.879363 1.404330 2.488505 14 C 2.848828 2.997892 5.891216 2.441213 3.846195 15 C 3.717726 3.809359 5.631863 2.953364 5.045460 16 C 1.733370 4.214882 7.179069 2.944612 4.279263 17 C 1.718070 6.317908 9.539665 4.986099 5.938760 18 C 2.539665 6.326326 8.791323 4.078922 5.341647 19 C 8.191774 11.531978 12.235209 7.952748 9.112534 20 C 3.986150 7.606786 9.483369 4.745837 6.033954 21 C 4.704416 8.679432 10.821116 6.055655 7.003097 22 C 6.078723 9.901796 11.612079 6.936567 7.901526 23 C 6.760753 10.171910 11.197776 6.738445 7.949464 24 C 6.292545 9.279726 9.911196 5.592495 7.110387 25 C 4.975524 7.966996 8.982838 4.463979 6.104045 26 C 5.264973 2.373995 3.622693 2.358613 2.976944 27 C 6.429317 3.622536 2.346876 2.646021 3.597220 28 C 7.599611 4.074955 1.344736 4.030293 4.596825 29 C 7.843133 3.614803 2.351435 4.943914 5.070039 30 C 6.923246 2.342293 3.608102 4.795638 4.648446 31 C 5.599398 1.354713 4.065255 3.684865 3.639253 32 H 8.067327 6.891109 6.626707 4.774065 3.125254 33 H 6.766898 3.347157 4.892517 4.257395 2.133262 34 H 4.128539 4.781993 5.735674 0.974171 3.236053 35 H 2.848594 2.275309 6.230478 3.357363 4.115262 36 H 2.454019 7.228617 10.618511 6.048663 6.864039 37 H 4.432421 8.683260 11.343830 6.556864 7.249554 38 H 6.777512 10.756093 12.651156 7.953435 8.739290 39 H 7.115039 9.725088 9.756163 5.781481 7.442435 40 H 4.914905 7.361442 7.990925 3.628471 5.628264 41 H 6.571781 4.511271 2.587179 2.247389 3.718467 42 H 8.877315 4.500976 2.596284 5.987309 6.031947 43 H 7.362402 2.555050 4.506454 5.765057 5.382053 44 H 4.131490 2.333050 6.145341 3.360449 2.075471 45 H 3.541359 3.867509 6.737408 2.709960 2.045606 46 H 4.208545 4.652451 5.517238 2.615161 5.169200 47 H 3.467405 4.385084 6.609629 3.938025 5.954656 48 H 4.613133 3.475279 4.914424 3.347474 5.237758 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 4.471057 6.430040 0.000000 9 N 9.126585 11.223742 7.624452 0.000000 10 C 1.320036 1.359441 5.757178 9.913609 0.000000 11 C 2.203454 1.321397 5.648766 11.281563 2.088137 12 C 2.437900 3.601952 3.345312 9.962356 3.474724 13 C 3.300943 4.375589 2.955867 9.968030 4.273121 14 C 4.630122 5.868077 2.474427 10.036922 5.726406 15 C 5.748102 6.878257 3.182458 10.375519 6.760762 16 C 4.755441 6.435864 1.302891 8.885146 6.014327 17 C 6.081180 8.070238 2.305130 7.760296 7.399302 18 C 5.278175 7.382632 1.379640 6.862144 6.584997 19 C 8.204136 10.357407 6.482202 1.159830 9.076347 20 C 5.642523 7.870139 2.463319 5.387538 6.872766 21 C 6.527320 8.778745 3.726329 4.831196 7.719651 22 C 7.234757 9.490143 4.871045 3.508658 8.321071 23 C 7.159102 9.373847 5.079621 2.595309 8.150720 24 C 6.359709 8.525765 4.247553 3.509393 7.348971 25 C 5.550376 7.734913 2.868467 4.832159 6.669589 26 C 3.994954 4.276684 4.420960 11.309329 4.591431 27 C 4.335498 4.331799 5.188052 11.483609 4.666968 28 C 5.397734 4.862269 6.539129 12.798267 5.478725 29 C 6.091546 5.321039 7.209255 13.882952 6.156703 30 C 5.855048 5.272366 6.682160 13.748331 6.099400 31 C 4.875216 4.768934 5.351399 12.526754 5.365548 32 H 2.099245 2.151316 6.390748 9.632647 1.080818 33 H 3.231608 2.148637 6.123348 12.218328 3.147735 34 H 3.263564 5.011541 1.927955 8.129950 4.385358 35 H 5.106365 6.101965 3.316546 10.930957 6.141956 36 H 6.952749 8.968087 3.347873 7.718470 8.260021 37 H 6.892595 9.098708 4.065747 5.634857 8.110345 38 H 8.053176 10.292487 5.827914 3.491080 9.109538 39 H 6.621094 8.673674 4.887699 3.492364 7.488019 40 H 5.162777 7.232207 2.525354 5.645735 6.252437 41 H 4.127784 4.409824 4.938403 10.682851 4.473103 42 H 7.027712 6.027988 8.283984 14.885533 6.964629 43 H 6.654013 5.950354 7.440815 14.657837 6.873062 44 H 3.262284 3.969344 4.037253 10.875501 4.124869 45 H 2.521350 4.195805 2.736898 9.113728 3.755214 46 H 5.644387 6.908385 3.002446 9.651997 6.641774 47 H 6.655784 7.875211 3.486613 10.576295 7.731733 48 H 6.075132 6.861168 4.184992 11.331923 6.939158 11 12 13 14 15 11 C 0.000000 12 C 2.522839 0.000000 13 C 3.345449 1.553561 0.000000 14 C 4.760679 2.549377 1.563857 0.000000 15 C 5.838829 3.921349 2.560198 1.535515 0.000000 16 C 5.442693 2.967952 2.521245 1.506466 2.487531 17 C 7.220323 4.774719 4.810343 3.917145 4.684102 18 C 6.667087 4.354993 4.256428 3.668952 4.359851 19 C 10.327577 8.891801 8.889479 8.909653 9.277443 20 C 7.370515 5.318416 5.261462 4.931493 5.495316 21 C 8.339231 6.338325 6.492135 6.137624 6.787292 22 C 9.209739 7.409941 7.554245 7.334121 7.902732 23 C 9.212854 7.603419 7.588093 7.528302 7.942818 24 C 8.345521 6.779606 6.570068 6.589341 6.879489 25 C 7.381587 5.594351 5.322441 5.229933 5.568385 26 C 3.218256 2.512382 1.526221 2.538080 3.003628 27 C 3.604303 3.567583 2.533091 3.629262 3.682426 28 C 4.236451 4.702371 3.806421 4.779018 4.685253 29 C 4.540004 5.064190 4.350955 5.133802 5.126514 30 C 4.234072 4.383329 3.849062 4.427638 4.659278 31 C 3.577133 3.107891 2.563011 3.125080 3.625375 32 H 3.131748 4.461320 5.201036 6.635852 7.615255 33 H 1.080481 2.855231 3.537818 4.813276 5.837728 34 H 4.371079 2.654315 1.924553 2.489233 3.077220 35 H 4.873973 2.750380 2.166518 1.092136 2.154567 36 H 8.144408 5.732754 5.869372 4.953830 5.684018 37 H 8.577674 6.487544 6.781245 6.303484 7.067211 38 H 10.037537 8.262292 8.510651 8.263551 8.883180 39 H 8.598822 7.242883 6.914833 7.064644 7.216616 40 H 6.848897 5.128746 4.619422 4.608413 4.789685 41 H 3.909986 3.807478 2.725247 3.871169 3.833214 42 H 5.363530 6.108756 5.433806 6.185485 6.094435 43 H 4.889629 5.066411 4.698337 5.102186 5.372345 44 H 2.734629 1.090390 2.190287 2.808462 4.227289 45 H 3.309241 1.090326 2.180523 2.761521 4.198270 46 H 6.021903 4.220149 2.781448 2.169410 1.092021 47 H 6.795409 4.715577 3.510934 2.171642 1.092362 48 H 5.800436 4.242451 2.824746 2.173950 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431364 0.000000 18 C 2.226558 1.365989 0.000000 19 C 7.735007 6.613746 5.702318 0.000000 20 C 3.596564 2.537526 1.474692 4.227708 0.000000 21 C 4.716960 3.034815 2.503558 3.719632 1.400221 22 C 5.972936 4.411659 3.775480 2.453564 2.420871 23 C 6.316499 5.202778 4.266846 1.435479 2.792229 24 C 5.538433 4.939306 3.764783 2.453882 2.420968 25 C 4.155798 3.756606 2.486835 3.720236 1.399825 26 C 3.866634 6.243159 5.748858 10.259930 6.750097 27 C 4.882329 7.241225 6.555609 10.500021 7.365019 28 C 6.138016 8.535042 7.909641 11.836010 8.746565 29 C 6.585710 8.991333 8.551658 12.881176 9.539888 30 C 5.874077 8.213805 7.955391 12.695061 9.080208 31 C 4.527636 6.847965 6.598196 11.452105 7.747500 32 H 6.810098 8.017888 7.115225 8.890645 7.194233 33 H 5.698032 7.609716 7.193090 11.233203 8.048755 34 H 2.454489 4.196876 3.177072 7.072846 3.773581 35 H 2.120034 4.267151 4.329062 9.790266 5.699082 36 H 3.489786 1.079773 2.208707 6.611312 2.939968 37 H 4.822894 2.753582 2.729184 4.584800 2.161081 38 H 6.859614 5.077241 4.648688 2.675220 3.403702 39 H 6.179893 5.875669 4.633389 2.675748 3.403951 40 H 3.778462 4.022939 2.686419 4.593761 2.150865 41 H 4.904317 7.144040 6.284353 9.742356 6.906730 42 H 7.650924 10.059152 9.629521 13.899908 10.611819 43 H 6.517576 8.772643 8.654713 13.586575 9.854590 44 H 3.356912 5.096193 4.951603 9.788358 6.059736 45 H 2.578849 3.930241 3.508463 8.030184 4.422969 46 H 2.771847 4.806168 4.202783 8.590992 5.103274 47 H 2.697505 4.501158 4.416778 9.468445 5.611706 48 H 3.440339 5.716537 5.412662 10.250111 6.538725 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407648 1.399660 0.000000 24 C 2.789117 2.426572 1.399109 0.000000 25 C 2.414316 2.789100 2.407622 1.386131 0.000000 26 C 8.006324 9.043055 8.998987 7.905720 6.703385 27 C 8.679795 9.582274 9.339126 8.133382 7.057990 28 C 10.062995 10.965612 10.699742 9.473887 8.422869 29 C 10.818811 11.821109 11.682144 10.511785 9.379286 30 C 10.293923 11.396726 11.420327 10.344074 9.122004 31 C 8.937350 10.064556 10.148273 9.122609 7.868169 32 H 7.952043 8.385302 8.109608 7.361030 6.873117 33 H 9.046249 10.004219 10.065961 9.180719 8.133527 34 H 5.092832 5.979318 5.819197 4.710023 3.527861 35 H 6.793353 8.061482 8.385850 7.534776 6.162487 36 H 2.942565 4.261886 5.272312 5.281319 4.281164 37 H 1.084410 2.133439 3.385719 3.873290 3.401891 38 H 2.146914 1.083866 2.157465 3.408317 3.872941 39 H 3.873090 3.408430 2.156908 1.083981 2.147665 40 H 3.395592 3.872653 3.390815 2.142508 1.083569 41 H 8.240213 9.027770 8.652677 7.394185 6.420618 42 H 11.896834 12.887998 12.721052 11.531062 10.420472 43 H 11.021266 12.176239 12.283225 11.253340 9.998541 44 H 6.997095 8.149432 8.469809 7.717758 6.493573 45 H 5.341368 6.428978 6.724691 6.024197 4.851271 46 H 6.462001 7.449138 7.319559 6.159845 4.928365 47 H 6.817031 7.974546 8.117439 7.144904 5.828575 48 H 7.844311 8.946477 8.938431 7.825033 6.542917 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405801 1.385322 0.000000 29 C 2.825140 2.428871 1.384964 0.000000 30 C 2.442990 2.785980 2.380801 1.390397 0.000000 31 C 1.394873 2.378971 2.720556 2.394033 1.384296 32 H 5.561936 5.495514 6.274116 7.041944 7.094937 33 H 3.048126 3.539549 3.914390 3.897642 3.446115 34 H 3.196838 3.609062 4.993433 5.876956 5.635021 35 H 2.758241 4.039944 4.998490 5.055454 4.099247 36 H 7.296791 8.316404 9.605176 10.031075 9.209056 37 H 8.304767 9.118923 10.487702 11.129108 10.479897 38 H 10.014374 10.598396 11.982598 12.807947 12.337841 39 H 8.132940 8.176205 9.463720 10.594452 10.568341 40 H 5.898930 6.138753 7.481935 8.487291 8.321041 41 H 2.145982 1.081634 2.146036 3.402905 3.867507 42 H 3.908118 3.404801 2.147614 1.083161 2.162275 43 H 3.410086 3.868877 3.377355 2.162255 1.083391 44 H 2.752002 3.992018 4.927444 4.986604 4.058092 45 H 3.461333 4.469246 5.690126 6.121477 5.430693 46 H 3.332371 3.678450 4.770908 5.476451 5.248641 47 H 4.010322 4.743097 5.666995 5.990327 5.425997 48 H 2.668818 3.205845 3.956862 4.271320 3.876164 31 32 33 34 35 31 C 0.000000 32 H 6.402699 0.000000 33 H 2.984560 4.162576 0.000000 34 H 4.434897 5.021154 4.936237 0.000000 35 H 2.823611 7.125734 4.719646 3.491912 0.000000 36 H 7.845583 8.831646 8.538836 5.237039 5.212246 37 H 9.101211 8.409848 9.218399 5.623295 6.806145 38 H 10.991057 9.131631 10.836228 7.000039 8.928300 39 H 9.423291 7.409036 9.460385 4.996461 8.072343 40 H 7.125182 6.520570 7.560795 2.753183 5.623841 41 H 3.366997 5.156432 4.121471 3.169287 4.522470 42 H 3.386796 7.800800 4.659674 6.930341 6.062777 43 H 2.135568 7.887676 3.963397 6.556606 4.571921 44 H 2.820942 5.160792 2.697756 3.633226 2.563480 45 H 4.113569 4.604308 3.797387 2.539267 3.069961 46 H 4.259129 7.388509 6.178311 2.649075 3.061380 47 H 4.433051 8.585716 6.758480 3.890614 2.512759 48 H 3.077187 7.833849 5.640273 3.743929 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.336564 0.000000 38 H 4.726911 2.457527 0.000000 39 H 6.291702 4.957229 4.303248 0.000000 40 H 4.747327 4.297979 4.956501 2.472236 0.000000 41 H 8.219778 8.790860 10.066205 7.334507 5.456664 42 H 11.095007 12.212182 13.879334 11.572986 9.508785 43 H 9.718821 11.123516 13.085569 11.530026 9.239134 44 H 5.986346 7.000411 8.945693 8.242422 6.075843 45 H 4.835820 5.446884 7.241054 6.598825 4.560798 46 H 5.817040 6.899474 8.476124 6.381113 4.040968 47 H 5.393133 7.007484 8.908435 7.555937 5.157735 48 H 6.714354 8.125948 9.937011 8.086151 5.700479 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950488 2.518636 0.000000 44 H 4.474777 5.983526 4.537938 0.000000 45 H 4.538602 7.176634 6.087119 1.772037 0.000000 46 H 3.518014 6.436393 6.083114 4.762116 4.410754 47 H 4.911924 6.909857 6.006491 4.907702 4.852656 48 H 3.563768 5.172618 4.574447 4.424443 4.755941 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319505 0.0729769 0.0655436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4897012928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472456254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000013 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3664 3557. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 0.000000882 0.000002612 2 9 0.000000249 0.000001457 0.000000899 3 9 -0.000002793 -0.000000074 -0.000000551 4 8 -0.000001430 0.000000297 -0.000000462 5 7 0.000002168 0.000000034 -0.000000283 6 7 0.000000259 -0.000000831 -0.000000636 7 7 0.000002548 -0.000000596 -0.000002639 8 7 0.000000350 -0.000000227 0.000001219 9 7 -0.000000209 -0.000003511 -0.000002370 10 6 -0.000000097 -0.000001759 0.000000226 11 6 0.000002892 -0.000001373 0.000002531 12 6 0.000002235 -0.000000785 -0.000000450 13 6 0.000000245 0.000000850 -0.000001010 14 6 -0.000000725 -0.000000966 0.000000407 15 6 -0.000000663 0.000001467 0.000000387 16 6 -0.000000936 0.000002792 -0.000001272 17 6 0.000002005 0.000001987 0.000001930 18 6 -0.000001450 -0.000000863 0.000000024 19 6 -0.000000496 -0.000002304 -0.000001179 20 6 -0.000000513 -0.000000893 -0.000000119 21 6 0.000002225 -0.000000649 -0.000000376 22 6 -0.000001718 -0.000000237 -0.000001101 23 6 0.000000214 -0.000001765 -0.000000195 24 6 -0.000000748 -0.000001178 -0.000004227 25 6 -0.000000452 -0.000001641 0.000000102 26 6 -0.000000422 0.000000959 0.000002160 27 6 -0.000000257 0.000000453 0.000000374 28 6 -0.000000478 -0.000000396 -0.000001667 29 6 -0.000001191 0.000000756 0.000000920 30 6 -0.000000068 0.000000872 -0.000000702 31 6 0.000001149 0.000000985 0.000002126 32 1 0.000002902 -0.000002504 -0.000001110 33 1 0.000001390 -0.000000015 0.000001099 34 1 -0.000000754 -0.000000458 0.000000242 35 1 0.000000290 0.000001663 0.000001593 36 1 -0.000000120 0.000001709 0.000000115 37 1 0.000000833 0.000000000 0.000000912 38 1 0.000000744 -0.000000857 -0.000000315 39 1 -0.000000564 -0.000001770 -0.000001804 40 1 -0.000000513 -0.000001143 -0.000000406 41 1 -0.000000935 -0.000000558 -0.000000482 42 1 -0.000000950 0.000001154 0.000000526 43 1 -0.000000152 0.000002596 0.000000620 44 1 0.000001633 0.000000786 0.000000592 45 1 0.000001321 0.000000968 0.000000644 46 1 -0.000002770 0.000001487 0.000000103 47 1 -0.000002185 0.000002058 0.000001043 48 1 -0.000002011 0.000001145 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002035 RMS 0.000000549 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 DE= 1.14D-10 DEPred=-4.63D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00207 0.00385 0.00483 0.00695 Eigenvalues --- 0.00766 0.00866 0.01088 0.01378 0.01498 Eigenvalues --- 0.01541 0.01624 0.01695 0.01826 0.01910 Eigenvalues --- 0.01941 0.02032 0.02099 0.02135 0.02160 Eigenvalues --- 0.02183 0.02199 0.02231 0.02264 0.02391 Eigenvalues --- 0.02464 0.02510 0.02554 0.02680 0.02764 Eigenvalues --- 0.03216 0.03443 0.03769 0.04171 0.04554 Eigenvalues --- 0.04714 0.04834 0.05152 0.05183 0.05448 Eigenvalues --- 0.05541 0.05621 0.06176 0.06541 0.07214 Eigenvalues --- 0.07749 0.07986 0.08093 0.08535 0.10923 Eigenvalues --- 0.11804 0.12284 0.13372 0.13571 0.13903 Eigenvalues --- 0.14374 0.14592 0.14708 0.15123 0.15193 Eigenvalues --- 0.15373 0.15634 0.15760 0.15900 0.16400 Eigenvalues --- 0.17002 0.18228 0.18826 0.19030 0.19600 Eigenvalues --- 0.19804 0.20352 0.20771 0.21882 0.22030 Eigenvalues --- 0.22140 0.22581 0.22757 0.23132 0.23829 Eigenvalues --- 0.23923 0.24692 0.25400 0.26259 0.26772 Eigenvalues --- 0.27500 0.27815 0.29083 0.29296 0.30229 Eigenvalues --- 0.30784 0.31872 0.32232 0.32847 0.33041 Eigenvalues --- 0.33951 0.34076 0.34456 0.34768 0.34921 Eigenvalues --- 0.35149 0.35240 0.35366 0.35498 0.35665 Eigenvalues --- 0.35738 0.35870 0.36265 0.36464 0.36639 Eigenvalues --- 0.37323 0.37468 0.38472 0.38829 0.39198 Eigenvalues --- 0.39952 0.41505 0.42304 0.42690 0.43002 Eigenvalues --- 0.43742 0.44704 0.45186 0.46359 0.47043 Eigenvalues --- 0.47137 0.47737 0.49039 0.49055 0.50188 Eigenvalues --- 0.50305 0.50741 0.52612 0.53459 0.58200 Eigenvalues --- 0.61834 0.64270 1.27052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 243 242 241 240 239 RFO step: Lambda=-1.70024930D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04222 0.20195 0.18494 0.55701 0.01386 Iteration 1 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00001 0.00000 0.00001 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 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 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13807 0.00000 0.00002 0.00000 0.00002 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00614 0.00000 0.00002 0.00000 0.00002 0.00616 D92 -3.13145 0.00000 0.00001 0.00000 0.00001 -3.13144 D93 3.14151 0.00000 -0.00002 0.00000 -0.00002 3.14149 D94 0.00303 0.00000 -0.00003 0.00000 -0.00003 0.00301 D95 -0.00408 0.00000 -0.00001 0.00000 -0.00001 -0.00410 D96 3.14062 0.00000 -0.00001 0.00000 -0.00001 3.14061 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13845 0.00000 0.00001 0.00000 0.00001 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10953 0.00000 -0.00001 0.00000 -0.00002 -3.10955 D102 0.02705 0.00000 -0.00001 0.00000 -0.00001 0.02705 D103 0.00172 0.00000 -0.00001 0.00000 -0.00001 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00001 0.00000 0.00001 3.10857 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13924 0.00000 0.00001 0.00000 0.00001 3.13925 D110 -0.00039 0.00000 0.00001 0.00000 0.00001 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14046 0.00000 -0.00001 0.00000 -0.00001 -3.14047 D114 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D115 -0.00084 0.00000 -0.00001 0.00000 -0.00001 -0.00085 D116 3.14016 0.00000 -0.00001 0.00000 -0.00001 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14033 0.00000 0.00001 0.00000 0.00001 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13179 0.00000 0.00001 0.00000 0.00001 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00874 0.00000 0.00002 0.00000 0.00002 -0.00872 D124 -3.13978 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.598147D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992870 7.927250 6.676616 2 9 0 -2.008221 10.811961 2.835793 3 9 0 2.410644 9.471199 -0.001269 4 8 0 1.072974 8.393581 4.469784 5 7 0 1.117560 11.168661 5.085048 6 7 0 2.150455 10.905442 5.917301 7 7 0 2.702077 12.547907 4.464173 8 7 0 -0.511186 7.358218 6.486005 9 7 0 3.789602 4.282753 11.979357 10 6 0 3.071522 11.757067 5.506366 11 6 0 1.466676 12.143159 4.227420 12 6 0 -0.104993 10.395909 5.144848 13 6 0 -0.064652 9.168950 4.192747 14 6 0 -1.365125 8.318997 4.371655 15 6 0 -1.373251 7.103718 3.433128 16 6 0 -1.499126 7.858967 5.799890 17 6 0 -2.209188 7.235607 8.040154 18 6 0 -0.890799 7.007283 7.765124 19 6 0 2.997893 4.745110 11.268984 20 6 0 0.109870 6.429482 8.681378 21 6 0 -0.108315 6.399048 10.064159 22 6 0 0.832871 5.844371 10.916445 23 6 0 2.017662 5.316992 10.389953 24 6 0 2.251530 5.349770 9.010916 25 6 0 1.300906 5.903270 8.167526 26 6 0 0.061708 9.652646 2.750729 27 6 0 1.187193 9.326285 1.996230 28 6 0 1.312092 9.800864 0.700740 29 6 0 0.351365 10.601336 0.105449 30 6 0 -0.777134 10.933123 0.846803 31 6 0 -0.900393 10.457875 2.141108 32 1 0 4.041868 11.814062 5.978964 33 1 0 0.798869 12.522200 3.467287 34 1 0 0.906313 7.948046 5.319922 35 1 0 -2.219947 8.956330 4.135336 36 1 0 -2.757671 7.021924 8.945369 37 1 0 -1.011559 6.826211 10.485618 38 1 0 0.658277 5.826265 11.986003 39 1 0 3.170406 4.941423 8.606027 40 1 0 1.475858 5.925030 7.098396 41 1 0 1.960866 8.706609 2.429085 42 1 0 0.483671 10.955179 -0.909701 43 1 0 -1.560764 11.556273 0.432862 44 1 0 -0.945941 11.045306 4.899821 45 1 0 -0.211062 10.061047 6.177044 46 1 0 -0.493678 6.482374 3.614212 47 1 0 -2.269512 6.501844 3.599616 48 1 0 -1.364702 7.426084 2.389539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903367 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649586 4.244084 4.789670 0.000000 5 N 5.471331 3.867414 5.515802 2.842817 0.000000 6 N 5.991659 5.176777 6.095427 3.092850 1.352332 7 N 7.660143 5.277503 5.430583 4.462335 2.190548 8 N 2.553210 5.243424 7.422028 2.765265 4.374354 9 N 9.348975 12.643182 13.128476 8.981796 10.103813 10 C 7.267312 5.816268 5.999666 4.047436 2.083674 11 C 6.607571 3.972861 5.090409 3.777973 1.344267 12 C 4.096391 3.021111 5.802244 2.419222 1.447535 13 C 4.035577 2.884140 4.879366 1.404329 2.488508 14 C 2.848835 2.997884 5.891219 2.441212 3.846198 15 C 3.717739 3.809339 5.631865 2.953373 5.045468 16 C 1.733372 4.214881 7.179070 2.944604 4.279266 17 C 1.718069 6.317916 9.539664 4.986084 5.938755 18 C 2.539663 6.326334 8.791317 4.078908 5.341665 19 C 8.191770 11.531980 12.235170 7.952722 9.112559 20 C 3.986147 7.606792 9.483352 4.745817 6.033974 21 C 4.704414 8.679442 10.821095 6.055629 7.003108 22 C 6.078719 9.901802 11.612051 6.936538 7.901538 23 C 6.760750 10.171909 11.197739 6.738415 7.949480 24 C 6.292542 9.279717 9.911154 5.592465 7.110402 25 C 4.975522 7.966991 8.982809 4.463956 6.104067 26 C 5.264980 2.373995 3.622695 2.358612 2.976940 27 C 6.429326 3.622536 2.346878 2.646025 3.597220 28 C 7.599619 4.074954 1.344734 4.030299 4.596833 29 C 7.843142 3.614801 2.351431 4.943917 5.070042 30 C 6.923256 2.342293 3.608099 4.795640 4.648448 31 C 5.599406 1.354713 4.065252 3.684863 3.639250 32 H 8.067315 6.891104 6.626695 4.774061 3.125253 33 H 6.766878 3.347157 4.892577 4.257421 2.133256 34 H 4.128520 4.781988 5.735684 0.974172 3.236070 35 H 2.848599 2.275304 6.230487 3.357360 4.115254 36 H 2.454012 7.228621 10.618510 6.048648 6.864031 37 H 4.432423 8.683280 11.343819 6.556843 7.249564 38 H 6.777508 10.756102 12.651128 7.953405 8.739298 39 H 7.115037 9.725070 9.756108 5.781447 7.442444 40 H 4.914907 7.361432 7.990894 3.628452 5.628287 41 H 6.571789 4.511271 2.587184 2.247396 3.718469 42 H 8.877324 4.500974 2.596280 5.987313 6.031949 43 H 7.362417 2.555053 4.506449 5.765061 5.382053 44 H 4.131488 2.333045 6.145337 3.360446 2.075467 45 H 3.541344 3.867506 6.737419 2.709968 2.045605 46 H 4.208555 4.652429 5.517233 2.615170 5.169210 47 H 3.467413 4.385066 6.609637 3.938029 5.954658 48 H 4.613147 3.475258 4.914437 3.347496 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471080 6.430065 0.000000 9 N 9.126628 11.223790 7.624446 0.000000 10 C 1.320036 1.359443 5.757201 9.913658 0.000000 11 C 2.203451 1.321396 5.648788 11.281600 2.088133 12 C 2.437900 3.601952 3.345334 9.962382 3.474722 13 C 3.300938 4.375592 2.955871 9.968023 4.273117 14 C 4.630122 5.868081 2.474426 10.036912 5.726406 15 C 5.748107 6.878266 3.182449 10.375496 6.760767 16 C 4.755443 6.435869 1.302892 8.885143 6.014329 17 C 6.081174 8.070235 2.305129 7.760293 7.399295 18 C 5.278193 7.382652 1.379640 6.862141 6.585015 19 C 8.204167 10.357442 6.482196 1.159830 9.076383 20 C 5.642546 7.870164 2.463315 5.387535 6.872790 21 C 6.527332 8.778759 3.726325 4.831195 7.719664 22 C 7.234771 9.490160 4.871039 3.508659 8.321087 23 C 7.159122 9.373869 5.079615 2.595309 8.150743 24 C 6.359730 8.525787 4.247545 3.509392 7.348994 25 C 5.550403 7.734941 2.868461 4.832156 6.669617 26 C 3.994940 4.276678 4.420961 11.309311 4.591416 27 C 4.335483 4.331796 5.188049 11.483578 4.666952 28 C 5.397727 4.862276 6.539125 12.798234 5.478719 29 C 6.091538 5.321039 7.209251 13.882927 6.156693 30 C 5.855041 5.272362 6.682161 13.748318 6.099390 31 C 4.875206 4.768926 5.351401 12.526745 5.365535 32 H 2.099246 2.151316 6.390770 9.632703 1.080819 33 H 3.231603 2.148637 6.123366 12.218359 3.147733 34 H 3.263578 5.011566 1.927940 8.129933 4.385377 35 H 5.106355 6.101957 3.316544 10.930949 6.141946 36 H 6.952741 8.968080 3.347873 7.718479 8.260013 37 H 6.892603 9.098720 4.065748 5.634854 8.110354 38 H 8.053185 10.292499 5.827908 3.491084 9.109548 39 H 6.621108 8.673689 4.887690 3.492364 7.488036 40 H 5.162807 7.232237 2.525351 5.645729 6.252468 41 H 4.127768 4.409824 4.938400 10.682812 4.473087 42 H 7.027702 6.027986 8.283980 14.885504 6.964618 43 H 6.654006 5.950346 7.440821 14.657832 6.873051 44 H 3.262285 3.969337 4.037278 10.875538 4.124865 45 H 2.521355 4.195805 2.736936 9.113772 3.755216 46 H 5.644395 6.908399 3.002433 9.651967 6.641783 47 H 6.655784 7.875216 3.486593 10.576260 7.731734 48 H 6.075144 6.861185 4.184989 11.331901 6.939172 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345458 1.553561 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838840 3.921350 2.560203 1.535514 0.000000 16 C 5.442696 2.967956 2.521246 1.506466 2.487531 17 C 7.220317 4.774719 4.810341 3.917149 4.684108 18 C 6.667103 4.355011 4.256430 3.668952 4.359845 19 C 10.327603 8.891820 8.889470 8.909643 9.277423 20 C 7.370534 5.318435 5.261459 4.931489 5.495304 21 C 8.339240 6.338338 6.492129 6.137620 6.787282 22 C 9.209750 7.409954 7.554236 7.334115 7.902718 23 C 9.212869 7.603432 7.588081 7.528293 7.942801 24 C 8.345536 6.779616 6.570052 6.589328 6.879468 25 C 7.381608 5.594367 5.322433 5.229924 5.568368 26 C 3.218261 2.512376 1.526219 2.538084 3.003633 27 C 3.604316 3.567581 2.533092 3.629270 3.682438 28 C 4.236475 4.702373 3.806423 4.779021 4.685254 29 C 4.540020 5.064189 4.350955 5.133802 5.126507 30 C 4.234081 4.383328 3.849062 4.427637 4.659268 31 C 3.577135 3.107886 2.563009 3.125078 3.625367 32 H 3.131745 4.461319 5.201029 6.635850 7.615257 33 H 1.080481 2.855222 3.537831 4.813280 5.837741 34 H 4.371103 2.654321 1.924552 2.489226 3.077221 35 H 4.873967 2.750370 2.166518 1.092136 2.154568 36 H 8.144397 5.732751 5.869368 4.953831 5.684022 37 H 8.577682 6.487559 6.781245 6.303488 7.067209 38 H 10.037544 8.262302 8.510642 8.263545 8.883168 39 H 8.598831 7.242887 6.914812 7.064627 7.216593 40 H 6.848921 5.128762 4.619414 4.608404 4.789668 41 H 3.910002 3.807476 2.725250 3.871180 3.833235 42 H 5.363544 6.108754 5.433806 6.185484 6.094430 43 H 4.889631 5.066411 4.698339 5.102187 5.372337 44 H 2.734616 1.090390 2.190282 2.808458 4.227281 45 H 3.309233 1.090326 2.180529 2.761527 4.198280 46 H 6.021918 4.220152 2.781449 2.169406 1.092020 47 H 6.795416 4.715573 3.510936 2.171637 1.092362 48 H 5.800457 4.242459 2.824761 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613744 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716960 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435478 2.792227 24 C 5.538428 4.939308 3.764781 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243161 5.748858 10.259910 6.750089 27 C 4.882332 7.241225 6.555605 10.499989 7.365004 28 C 6.138016 8.535042 7.909636 11.835977 8.746550 29 C 6.585709 8.991335 8.551655 12.881150 9.539876 30 C 5.874077 8.213811 7.955395 12.695046 9.080205 31 C 4.527637 6.847970 6.598199 11.452094 7.747497 32 H 6.810100 8.017884 7.115244 8.890685 7.194259 33 H 5.698031 7.609703 7.193100 11.233224 8.048769 34 H 2.454474 4.196853 3.177052 7.072825 3.773559 35 H 2.120030 4.267154 4.329062 9.790258 5.699079 36 H 3.489787 1.079773 2.208711 6.611322 2.939978 37 H 4.822899 2.753582 2.729187 4.584795 2.161083 38 H 6.859611 5.077237 4.648684 2.675222 3.403700 39 H 6.179887 5.875672 4.633388 2.675751 3.403951 40 H 3.778461 4.022945 2.686422 4.593757 2.150866 41 H 4.904321 7.144038 6.284346 9.742316 6.906711 42 H 7.650923 10.059155 9.629519 13.899879 10.611807 43 H 6.517580 8.772655 8.654722 13.586568 9.854593 44 H 3.356917 5.096203 4.951629 9.788388 6.059764 45 H 2.578858 3.930241 3.508492 8.030220 4.423003 46 H 2.771845 4.806172 4.202773 8.590966 5.103257 47 H 2.697496 4.501158 4.416761 9.468415 5.611684 48 H 3.440342 5.716545 5.412660 10.250093 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006314 9.043039 8.998966 7.905694 6.703367 27 C 8.679777 9.582249 9.339095 8.133345 7.057964 28 C 10.062978 10.965588 10.699709 9.473848 8.422842 29 C 10.818800 11.821091 11.682117 10.511751 9.379262 30 C 10.293921 11.396719 11.420312 10.344051 9.121988 31 C 8.937349 10.064550 10.148259 9.122589 7.868155 32 H 7.952058 8.385320 8.109634 7.361054 6.873147 33 H 9.046253 10.004224 10.065971 9.180730 8.133543 34 H 5.092804 5.979290 5.819172 4.709999 3.527842 35 H 6.793351 8.061477 8.385841 7.534763 6.162478 36 H 2.942576 4.261897 5.272325 5.281334 4.281177 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240188 9.027738 8.652638 7.394143 6.420589 42 H 11.896822 12.887979 12.721024 11.531026 10.420447 43 H 11.021273 12.176239 12.283216 11.253322 9.998531 44 H 6.997122 8.149458 8.469833 7.717775 6.493594 45 H 5.341391 6.429003 6.724721 6.024228 4.851307 46 H 6.461986 7.449120 7.319536 6.159819 4.928343 47 H 6.817013 7.974524 8.117414 7.144877 5.828549 48 H 7.844304 8.946467 8.938416 7.825014 6.542902 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561915 5.495487 6.274097 7.041925 7.094922 33 H 3.048147 3.539587 3.914442 3.897684 3.446141 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758250 4.039956 4.998499 5.055461 4.099253 36 H 7.296791 8.316403 9.605175 10.031076 9.209059 37 H 8.304766 9.118914 10.487695 11.129108 10.479906 38 H 10.014359 10.598371 11.982574 12.807930 12.337836 39 H 8.132905 8.176158 9.463670 10.594406 10.568307 40 H 5.898911 6.138726 7.481906 8.487263 8.321021 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751991 3.992009 4.927437 4.986594 4.058083 45 H 3.461333 4.469249 5.690131 6.121478 5.430692 46 H 3.332369 3.678454 4.770901 5.476437 5.248625 47 H 4.010330 4.743113 5.667001 5.990328 5.425994 48 H 2.668835 3.205873 3.956874 4.271320 3.876157 31 32 33 34 35 31 C 0.000000 32 H 6.402682 0.000000 33 H 2.984574 4.162574 0.000000 34 H 4.434894 5.021168 4.936262 0.000000 35 H 2.823616 7.125723 4.719637 3.491902 0.000000 36 H 7.845585 8.831641 8.538817 5.237017 5.212244 37 H 9.101219 8.409858 9.218401 5.623270 6.806150 38 H 10.991053 9.131645 10.836228 7.000009 8.928295 39 H 9.423260 7.409054 9.460392 4.996438 8.072327 40 H 7.125164 6.520601 7.560815 2.753171 5.623831 41 H 3.366997 5.156402 4.121509 3.169296 4.522483 42 H 3.386795 7.800778 4.659713 6.930344 6.062784 43 H 2.135572 7.887660 3.963410 6.556608 4.571930 44 H 2.820931 5.160793 2.697727 3.633229 2.563465 45 H 4.113566 4.604315 3.797369 2.539283 3.069950 46 H 4.259115 7.388514 6.178330 2.649078 3.061377 47 H 4.433048 8.585714 6.758488 3.890606 2.512758 48 H 3.077183 7.833858 5.640300 3.743941 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726919 2.457520 0.000000 39 H 6.291720 4.957230 4.303252 0.000000 40 H 4.747342 4.297981 4.956500 2.472231 0.000000 41 H 8.219775 8.790843 10.066171 7.334454 5.456636 42 H 11.095007 12.212181 13.879317 11.572937 9.508757 43 H 9.718831 11.123534 13.085572 11.529997 9.239119 44 H 5.986353 7.000443 8.945719 8.242431 6.075860 45 H 4.835816 5.446905 7.241074 6.598851 4.560837 46 H 5.817045 6.899467 8.476106 6.381086 4.040946 47 H 5.393131 7.007474 8.908415 7.555910 5.157711 48 H 6.714359 8.125949 9.937002 8.086128 5.700464 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474770 5.983516 4.537931 0.000000 45 H 4.538608 7.176634 6.087118 1.772036 0.000000 46 H 3.518030 6.436379 6.083100 4.762109 4.410769 47 H 4.911947 6.909859 6.006488 4.907690 4.852657 48 H 3.563805 5.172618 4.574438 4.424437 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729769 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 3126.4897783199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473226800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000019 0.000003 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1640 136. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2431 614. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000074 0.000001744 0.000001121 2 9 0.000000417 0.000001904 0.000001277 3 9 -0.000001568 -0.000000426 -0.000000631 4 8 -0.000000492 -0.000000269 -0.000000372 5 7 0.000001478 -0.000000447 0.000000162 6 7 0.000001763 -0.000001184 -0.000000253 7 7 0.000002077 -0.000001428 -0.000000218 8 7 -0.000000371 0.000000603 0.000000236 9 7 -0.000000012 -0.000002839 -0.000001886 10 6 0.000001927 -0.000001597 -0.000000598 11 6 0.000001913 -0.000000428 -0.000000051 12 6 0.000000968 0.000000274 0.000000418 13 6 -0.000000159 0.000000440 0.000000241 14 6 -0.000000537 0.000001192 0.000000699 15 6 -0.000001562 0.000001324 0.000000485 16 6 -0.000000218 0.000001017 0.000000513 17 6 0.000000276 0.000001046 0.000000813 18 6 -0.000000041 0.000000506 0.000000193 19 6 -0.000000314 -0.000002732 -0.000001718 20 6 -0.000000084 -0.000000261 -0.000000179 21 6 0.000000501 -0.000000512 -0.000000067 22 6 0.000000446 -0.000001113 -0.000000667 23 6 0.000000026 -0.000001785 -0.000001186 24 6 -0.000000645 -0.000001717 -0.000001150 25 6 -0.000000472 -0.000001020 -0.000000711 26 6 -0.000000357 0.000000565 0.000000348 27 6 -0.000000828 -0.000000073 -0.000000255 28 6 -0.000001028 0.000000119 -0.000000226 29 6 -0.000000791 0.000000813 0.000000418 30 6 -0.000000241 0.000001392 0.000000759 31 6 -0.000000071 0.000001261 0.000000688 32 1 0.000002189 -0.000002384 -0.000000937 33 1 0.000001667 -0.000000022 0.000000392 34 1 -0.000000425 -0.000000360 -0.000000258 35 1 -0.000000220 0.000001767 0.000001046 36 1 0.000000379 0.000001348 0.000000961 37 1 0.000000837 0.000000053 0.000000268 38 1 0.000000808 -0.000001177 -0.000000524 39 1 -0.000001024 -0.000002222 -0.000001645 40 1 -0.000000964 -0.000000960 -0.000000854 41 1 -0.000001074 -0.000000603 -0.000000615 42 1 -0.000000935 0.000000891 0.000000317 43 1 -0.000000034 0.000001966 0.000001194 44 1 0.000001336 0.000000874 0.000000880 45 1 0.000001231 0.000000217 0.000000438 46 1 -0.000002034 0.000000819 -0.000000005 47 1 -0.000001965 0.000001897 0.000000699 48 1 -0.000001850 0.000001528 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002839 RMS 0.000001062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000512 RMS 0.000000100 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 DE= -8.05D-11 DEPred=-2.60D-10 R= 3.10D-01 Trust test= 3.10D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00026 0.00225 0.00320 0.00478 0.00812 Eigenvalues --- 0.00853 0.01015 0.01088 0.01355 0.01509 Eigenvalues --- 0.01584 0.01714 0.01757 0.01803 0.01900 Eigenvalues --- 0.01959 0.02036 0.02095 0.02137 0.02167 Eigenvalues --- 0.02195 0.02212 0.02288 0.02318 0.02331 Eigenvalues --- 0.02467 0.02545 0.02685 0.02942 0.03040 Eigenvalues --- 0.03247 0.03465 0.03712 0.03864 0.04192 Eigenvalues --- 0.04527 0.04826 0.05066 0.05248 0.05392 Eigenvalues --- 0.05540 0.05919 0.06110 0.07080 0.07466 Eigenvalues --- 0.07863 0.08060 0.08581 0.09359 0.11017 Eigenvalues --- 0.11816 0.12005 0.12906 0.13165 0.13513 Eigenvalues --- 0.14223 0.14478 0.14806 0.15053 0.15117 Eigenvalues --- 0.15383 0.15641 0.15748 0.15854 0.16250 Eigenvalues --- 0.16954 0.17360 0.17917 0.18519 0.19667 Eigenvalues --- 0.20151 0.20253 0.21207 0.21567 0.22153 Eigenvalues --- 0.22272 0.22554 0.22825 0.23119 0.23395 Eigenvalues --- 0.24110 0.24645 0.25908 0.26344 0.26993 Eigenvalues --- 0.27554 0.27809 0.28443 0.29224 0.29494 Eigenvalues --- 0.30581 0.31269 0.32007 0.32850 0.33661 Eigenvalues --- 0.33858 0.34103 0.34508 0.34633 0.34692 Eigenvalues --- 0.35138 0.35301 0.35352 0.35450 0.35521 Eigenvalues --- 0.35714 0.35822 0.36132 0.36226 0.36356 Eigenvalues --- 0.36698 0.37443 0.37752 0.38863 0.39970 Eigenvalues --- 0.40489 0.41442 0.41715 0.42548 0.43478 Eigenvalues --- 0.44249 0.44547 0.45513 0.45930 0.46658 Eigenvalues --- 0.47251 0.47770 0.48653 0.49462 0.49918 Eigenvalues --- 0.50514 0.52025 0.52542 0.53735 0.57865 Eigenvalues --- 0.61129 0.66380 1.26774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 244 243 242 241 240 RFO step: Lambda=-6.45759164D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.19250 0.04905 0.14866 0.11852 0.49127 Iteration 1 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 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0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.019029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992872 7.927243 6.676612 2 9 0 -2.008223 10.811963 2.835795 3 9 0 2.410640 9.471205 -0.001271 4 8 0 1.072971 8.393578 4.469779 5 7 0 1.117563 11.168652 5.085053 6 7 0 2.150454 10.905429 5.917310 7 7 0 2.702090 12.547888 4.464182 8 7 0 -0.511188 7.358216 6.486002 9 7 0 3.789611 4.282778 11.979360 10 6 0 3.071526 11.757048 5.506378 11 6 0 1.466688 12.143146 4.227425 12 6 0 -0.104993 10.395905 5.144848 13 6 0 -0.064655 9.168948 4.192745 14 6 0 -1.365128 8.318995 4.371652 15 6 0 -1.373256 7.103718 3.433123 16 6 0 -1.499128 7.858964 5.799887 17 6 0 -2.209190 7.235602 8.040150 18 6 0 -0.890800 7.007281 7.765121 19 6 0 2.997899 4.745129 11.268987 20 6 0 0.109869 6.429483 8.681376 21 6 0 -0.108317 6.399047 10.064157 22 6 0 0.832871 5.844375 10.916444 23 6 0 2.017665 5.317003 10.389954 24 6 0 2.251535 5.349782 9.010917 25 6 0 1.300909 5.903278 8.167526 26 6 0 0.061704 9.652647 2.750728 27 6 0 1.187189 9.326287 1.996228 28 6 0 1.312089 9.800869 0.700739 29 6 0 0.351362 10.601343 0.105450 30 6 0 -0.777137 10.933129 0.846805 31 6 0 -0.900396 10.457878 2.141108 32 1 0 4.041872 11.814038 5.978979 33 1 0 0.798886 12.522190 3.467289 34 1 0 0.906312 7.948043 5.319917 35 1 0 -2.219950 8.956329 4.135336 36 1 0 -2.757673 7.021918 8.945365 37 1 0 -1.011564 6.826205 10.485615 38 1 0 0.658276 5.826268 11.986002 39 1 0 3.170414 4.941440 8.606029 40 1 0 1.475863 5.925039 7.098397 41 1 0 1.960862 8.706609 2.429081 42 1 0 0.483669 10.955189 -0.909698 43 1 0 -1.560766 11.556280 0.432865 44 1 0 -0.945938 11.045307 4.899820 45 1 0 -0.211067 10.061042 6.177042 46 1 0 -0.493686 6.482371 3.614207 47 1 0 -2.269520 6.501847 3.599609 48 1 0 -1.364705 7.426086 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903368 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649587 4.244084 4.789669 0.000000 5 N 5.471331 3.867419 5.515801 2.842814 0.000000 6 N 5.991655 5.176782 6.095432 3.092849 1.352332 7 N 7.660144 5.277512 5.430579 4.462327 2.190548 8 N 2.553210 5.243424 7.422029 2.765264 4.374347 9 N 9.348975 12.643177 13.128475 8.981794 10.103790 10 C 7.267309 5.816275 5.999670 4.047431 2.083674 11 C 6.607574 3.972869 5.090401 3.777964 1.344267 12 C 4.096393 3.021112 5.802243 2.419221 1.447535 13 C 4.035577 2.884141 4.879366 1.404329 2.488507 14 C 2.848834 2.997886 5.891220 2.441212 3.846198 15 C 3.717737 3.809339 5.631867 2.953374 5.045468 16 C 1.733372 4.214881 7.179070 2.944604 4.279263 17 C 1.718069 6.317916 9.539665 4.986084 5.938751 18 C 2.539663 6.326334 8.791318 4.078908 5.341657 19 C 8.191770 11.531976 12.235170 7.952720 9.112538 20 C 3.986147 7.606791 9.483352 4.745817 6.033963 21 C 4.704413 8.679441 10.821097 6.055630 7.003099 22 C 6.078719 9.901799 11.612051 6.936539 7.901525 23 C 6.760750 10.171906 11.197739 6.738414 7.949462 24 C 6.292543 9.279714 9.911154 5.592463 7.110383 25 C 4.975522 7.966989 8.982809 4.463954 6.104050 26 C 5.264980 2.373995 3.622695 2.358612 2.976942 27 C 6.429325 3.622536 2.346878 2.646025 3.597221 28 C 7.599620 4.074954 1.344734 4.030299 4.596834 29 C 7.843142 3.614801 2.351431 4.943917 5.070044 30 C 6.923256 2.342293 3.608099 4.795640 4.648452 31 C 5.599407 1.354713 4.065252 3.684863 3.639254 32 H 8.067310 6.891111 6.626701 4.774055 3.125253 33 H 6.766884 3.347166 4.892562 4.257411 2.133256 34 H 4.128522 4.781989 5.735683 0.974172 3.236065 35 H 2.848598 2.275305 6.230487 3.357360 4.115256 36 H 2.454012 7.228621 10.618510 6.048649 6.864027 37 H 4.432422 8.683279 11.343821 6.556845 7.249558 38 H 6.777507 10.756099 12.651129 7.953406 8.739286 39 H 7.115038 9.725067 9.756107 5.781443 7.442421 40 H 4.914907 7.361430 7.990893 3.628448 5.628269 41 H 6.571789 4.511271 2.587183 2.247396 3.718467 42 H 8.877325 4.500973 2.596280 5.987312 6.031951 43 H 7.362418 2.555053 4.506449 5.765061 5.382058 44 H 4.131494 2.333045 6.145332 3.360446 2.075467 45 H 3.541342 3.867505 6.737419 2.709970 2.045605 46 H 4.208552 4.652431 5.517238 2.615173 5.169211 47 H 3.467412 4.385064 6.609638 3.938031 5.954658 48 H 4.613146 3.475259 4.914437 3.347495 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471069 6.430055 0.000000 9 N 9.126598 11.223754 7.624446 0.000000 10 C 1.320036 1.359442 5.757189 9.913620 0.000000 11 C 2.203450 1.321397 5.648780 11.281572 2.088133 12 C 2.437899 3.601952 3.345331 9.962370 3.474722 13 C 3.300939 4.375591 2.955870 9.968019 4.273117 14 C 4.630120 5.868080 2.474426 10.036912 5.726405 15 C 5.748106 6.878265 3.182452 10.375503 6.760766 16 C 4.755437 6.435865 1.302892 8.885142 6.014324 17 C 6.081165 8.070230 2.305129 7.760293 7.399286 18 C 5.278180 7.382641 1.379640 6.862141 6.585001 19 C 8.204140 10.357410 6.482196 1.159830 9.076348 20 C 5.642529 7.870147 2.463315 5.387536 6.872770 21 C 6.527316 8.778745 3.726325 4.831195 7.719646 22 C 7.234751 9.490140 4.871039 3.508659 8.321063 23 C 7.159097 9.373842 5.079614 2.595309 8.150713 24 C 6.359704 8.525757 4.247545 3.509392 7.348962 25 C 5.550380 7.734916 2.868461 4.832156 6.669590 26 C 3.994944 4.276679 4.420960 11.309307 4.591420 27 C 4.335488 4.331794 5.188050 11.483576 4.666956 28 C 5.397733 4.862276 6.539125 12.798232 5.478724 29 C 6.091545 5.321044 7.209252 13.882924 6.156701 30 C 5.855047 5.272370 6.682161 13.748314 6.099399 31 C 4.875211 4.768933 5.351401 12.526740 5.365542 32 H 2.099247 2.151316 6.390757 9.632658 1.080819 33 H 3.231603 2.148638 6.123361 12.218335 3.147733 34 H 3.263572 5.011555 1.927941 8.129930 4.385367 35 H 5.106354 6.101960 3.316544 10.930948 6.141946 36 H 6.952732 8.968075 3.347874 7.718480 8.260003 37 H 6.892592 9.098711 4.065749 5.634854 8.110342 38 H 8.053167 10.292480 5.827908 3.491083 9.109526 39 H 6.621079 8.673654 4.887690 3.492364 7.487999 40 H 5.162782 7.232209 2.525350 5.645729 6.252439 41 H 4.127772 4.409817 4.938401 10.682810 4.473087 42 H 7.027709 6.027991 8.283981 14.885501 6.964626 43 H 6.654013 5.950356 7.440821 14.657827 6.873061 44 H 3.262284 3.969338 4.037278 10.875528 4.124865 45 H 2.521355 4.195805 2.736931 9.113761 3.755216 46 H 5.644396 6.908397 3.002436 9.651975 6.641782 47 H 6.655783 7.875215 3.486599 10.576274 7.731732 48 H 6.075143 6.861184 4.184991 11.331907 6.939171 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345455 1.553561 0.000000 14 C 4.760684 2.549378 1.563860 0.000000 15 C 5.838839 3.921350 2.560203 1.535514 0.000000 16 C 5.442694 2.967955 2.521245 1.506466 2.487532 17 C 7.220315 4.774718 4.810341 3.917149 4.684109 18 C 6.667095 4.355008 4.256429 3.668952 4.359847 19 C 10.327578 8.891810 8.889467 8.909644 9.277430 20 C 7.370522 5.318430 5.261458 4.931490 5.495308 21 C 8.339230 6.338334 6.492129 6.137620 6.787285 22 C 9.209735 7.409948 7.554235 7.334114 7.902723 23 C 9.212848 7.603424 7.588078 7.528293 7.942807 24 C 8.345513 6.779607 6.570049 6.589329 6.879475 25 C 7.381588 5.594359 5.322430 5.229924 5.568374 26 C 3.218261 2.512376 1.526219 2.538084 3.003633 27 C 3.604311 3.567580 2.533092 3.629270 3.682439 28 C 4.236470 4.702371 3.806423 4.779021 4.685256 29 C 4.540020 5.064188 4.350954 5.133803 5.126509 30 C 4.234086 4.383328 3.849062 4.427638 4.659269 31 C 3.577140 3.107886 2.563009 3.125080 3.625368 32 H 3.131745 4.461319 5.201028 6.635847 7.615255 33 H 1.080481 2.855222 3.537827 4.813281 5.837740 34 H 4.371093 2.654321 1.924553 2.489227 3.077224 35 H 4.873970 2.750370 2.166518 1.092136 2.154568 36 H 8.144395 5.732750 5.869368 4.953831 5.684023 37 H 8.577677 6.487558 6.781246 6.303488 7.067211 38 H 10.037530 8.262297 8.510640 8.263545 8.883172 39 H 8.598804 7.242876 6.914808 7.064628 7.216601 40 H 6.848899 5.128752 4.619410 4.608404 4.789675 41 H 3.909992 3.807476 2.725250 3.871180 3.833236 42 H 5.363544 6.108752 5.433806 6.185486 6.094432 43 H 4.889639 5.066411 4.698340 5.102189 5.372338 44 H 2.734617 1.090390 2.190282 2.808461 4.227283 45 H 3.309234 1.090326 2.180528 2.761524 4.198279 46 H 6.021917 4.220154 2.781451 2.169407 1.092019 47 H 6.795415 4.715573 3.510936 2.171636 1.092362 48 H 5.800455 4.242458 2.824759 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716959 3.034814 2.503556 3.719629 1.400220 22 C 5.972933 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266843 1.435479 2.792227 24 C 5.538427 4.939309 3.764781 2.453884 2.420967 25 C 4.155795 3.756609 2.486834 3.720234 1.399825 26 C 3.866635 6.243160 5.748857 10.259908 6.750088 27 C 4.882332 7.241226 6.555605 10.499988 7.365004 28 C 6.138017 8.535043 7.909636 11.835976 8.746550 29 C 6.585710 8.991335 8.551655 12.881148 9.539876 30 C 5.874078 8.213811 7.955395 12.695043 9.080204 31 C 4.527637 6.847970 6.598199 11.452090 7.747496 32 H 6.810093 8.017872 7.115228 8.890644 7.194235 33 H 5.698031 7.609704 7.193095 11.233202 8.048759 34 H 2.454475 4.196855 3.177053 7.072823 3.773560 35 H 2.120030 4.267153 4.329061 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822898 2.753581 2.729186 4.584795 2.161083 38 H 6.859611 5.077237 4.648684 2.675221 3.403700 39 H 6.179886 5.875673 4.633388 2.675752 3.403951 40 H 3.778460 4.022945 2.686422 4.593758 2.150866 41 H 4.904321 7.144039 6.284347 9.742316 6.906712 42 H 7.650924 10.059155 9.629519 13.899877 10.611807 43 H 6.517582 8.772656 8.654722 13.586565 9.854592 44 H 3.356921 5.096207 4.951630 9.788380 6.059763 45 H 2.578855 3.930239 3.508488 8.030211 4.422997 46 H 2.771845 4.806172 4.202775 8.590974 5.103262 47 H 2.697498 4.501160 4.416766 9.468428 5.611692 48 H 3.440343 5.716546 5.412662 10.250099 6.538720 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006314 9.043038 8.998964 7.905692 6.703365 27 C 8.679778 9.582249 9.339094 8.133344 7.057963 28 C 10.062979 10.965588 10.699709 9.473847 8.422841 29 C 10.818800 11.821090 11.682116 10.511750 9.379261 30 C 10.293920 11.396717 11.420310 10.344049 9.121987 31 C 8.937348 10.064548 10.148257 9.122586 7.868154 32 H 7.952036 8.385292 8.109598 7.361016 6.873115 33 H 9.046246 10.004213 10.065954 9.180710 8.133527 34 H 5.092806 5.979291 5.819171 4.709996 3.527839 35 H 6.793350 8.061476 8.385840 7.534763 6.162478 36 H 2.942575 4.261896 5.272326 5.281335 4.281177 37 H 1.084411 2.133435 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240190 9.027739 8.652638 7.394142 6.420589 42 H 11.896822 12.887979 12.721023 11.531025 10.420446 43 H 11.021272 12.176238 12.283214 11.253320 9.998530 44 H 6.997122 8.149455 8.469827 7.717769 6.493589 45 H 5.341388 6.428997 6.724713 6.024219 4.851299 46 H 6.461989 7.449124 7.319543 6.159827 4.928351 47 H 6.817019 7.974533 8.117425 7.144889 5.828561 48 H 7.844307 8.946470 8.938421 7.825020 6.542907 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561919 5.495491 6.274104 7.041934 7.094932 33 H 3.048142 3.539575 3.914430 3.897677 3.446142 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758250 4.039956 4.998500 5.055462 4.099254 36 H 7.296790 8.316403 9.605175 10.031076 9.209059 37 H 8.304767 9.118915 10.487697 11.129108 10.479906 38 H 10.014358 10.598371 11.982574 12.807930 12.337835 39 H 8.132902 8.176156 9.463669 10.594404 10.568304 40 H 5.898909 6.138725 7.481905 8.487262 8.321020 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083391 44 H 2.751988 3.992005 4.927433 4.986589 4.058079 45 H 3.461332 4.469250 5.690131 6.121477 5.430691 46 H 3.332372 3.678458 4.770906 5.476442 5.248629 47 H 4.010330 4.743114 5.667002 5.990328 5.425993 48 H 2.668834 3.205872 3.956874 4.271321 3.876158 31 32 33 34 35 31 C 0.000000 32 H 6.402689 0.000000 33 H 2.984576 4.162574 0.000000 34 H 4.434895 5.021157 4.936253 0.000000 35 H 2.823617 7.125723 4.719642 3.491903 0.000000 36 H 7.845585 8.831629 8.538818 5.237019 5.212243 37 H 9.101219 8.409843 9.218398 5.623273 6.806149 38 H 10.991051 9.131618 10.836218 7.000010 8.928294 39 H 9.423257 7.409010 9.460368 4.996433 8.072326 40 H 7.125162 6.520568 7.560796 2.753165 5.623831 41 H 3.366997 5.156403 4.121495 3.169295 4.522483 42 H 3.386794 7.800789 4.659707 6.930344 6.062785 43 H 2.135572 7.887671 3.963415 6.556609 4.571931 44 H 2.820928 5.160793 2.697729 3.633230 2.563468 45 H 4.113565 4.604314 3.797370 2.539284 3.069946 46 H 4.259119 7.388512 6.178328 2.649082 3.061377 47 H 4.433047 8.585711 6.758487 3.890611 2.512756 48 H 3.077184 7.833856 5.640297 3.743941 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726919 2.457520 0.000000 39 H 6.291721 4.957230 4.303252 0.000000 40 H 4.747343 4.297981 4.956500 2.472231 0.000000 41 H 8.219776 8.790846 10.066173 7.334453 5.456635 42 H 11.095008 12.212182 13.879316 11.572935 9.508756 43 H 9.718831 11.123533 13.085570 11.529994 9.239117 44 H 5.986357 7.000445 8.945717 8.242422 6.075854 45 H 4.835813 5.446904 7.241069 6.598841 4.560827 46 H 5.817044 6.899469 8.476110 6.381096 4.040955 47 H 5.393133 7.007477 8.908423 7.555924 5.157724 48 H 6.714360 8.125951 9.937005 8.086135 5.700469 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474768 5.983511 4.537928 0.000000 45 H 4.538610 7.176632 6.087117 1.772036 0.000000 46 H 3.518034 6.436384 6.083104 4.762113 4.410769 47 H 4.911949 6.909859 6.006487 4.907692 4.852655 48 H 3.563804 5.172619 4.574439 4.424438 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319496 0.0729770 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 3126.4902402657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4477846193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000008 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3606 3439. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3656 3564. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000078 0.000001866 0.000001202 2 9 0.000000470 0.000001812 0.000001217 3 9 -0.000001497 -0.000000452 -0.000000682 4 8 -0.000000317 -0.000000300 -0.000000596 5 7 0.000001677 -0.000000477 0.000000118 6 7 0.000001876 -0.000001380 -0.000000201 7 7 0.000001914 -0.000001428 -0.000000385 8 7 -0.000000255 0.000000357 0.000000368 9 7 -0.000000169 -0.000003116 -0.000002005 10 6 0.000001884 -0.000001708 -0.000000500 11 6 0.000001655 -0.000000184 -0.000000096 12 6 0.000000936 0.000000450 0.000000360 13 6 -0.000000080 0.000000376 0.000000320 14 6 -0.000000338 0.000001283 0.000000521 15 6 -0.000001712 0.000001342 0.000000510 16 6 -0.000000564 0.000001111 0.000000417 17 6 0.000000280 0.000001251 0.000000833 18 6 -0.000000065 0.000000237 0.000000203 19 6 -0.000000020 -0.000002612 -0.000001591 20 6 -0.000000078 -0.000000260 -0.000000220 21 6 0.000000439 -0.000000430 -0.000000046 22 6 0.000000361 -0.000001029 -0.000000610 23 6 -0.000000054 -0.000001772 -0.000001126 24 6 -0.000000668 -0.000001635 -0.000001269 25 6 -0.000000386 -0.000001093 -0.000000778 26 6 -0.000000256 0.000000637 0.000000226 27 6 -0.000000749 -0.000000012 -0.000000214 28 6 -0.000001034 0.000000045 -0.000000141 29 6 -0.000000847 0.000000812 0.000000254 30 6 -0.000000213 0.000001409 0.000000776 31 6 -0.000000222 0.000001216 0.000000858 32 1 0.000002152 -0.000002330 -0.000000896 33 1 0.000001800 -0.000000003 0.000000485 34 1 -0.000000594 -0.000000361 -0.000000095 35 1 -0.000000278 0.000001769 0.000001047 36 1 0.000000443 0.000001383 0.000000929 37 1 0.000000864 0.000000107 0.000000292 38 1 0.000000803 -0.000001174 -0.000000496 39 1 -0.000000970 -0.000002269 -0.000001680 40 1 -0.000000969 -0.000001008 -0.000000811 41 1 -0.000001100 -0.000000525 -0.000000572 42 1 -0.000000929 0.000000860 0.000000294 43 1 -0.000000100 0.000001942 0.000001194 44 1 0.000001326 0.000000802 0.000000904 45 1 0.000001242 0.000000263 0.000000494 46 1 -0.000001964 0.000000841 0.000000010 47 1 -0.000001932 0.000001878 0.000000705 48 1 -0.000001839 0.000001508 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000303 RMS 0.000000071 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 DE= -2.18D-11 DEPred=-1.02D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00016 0.00139 0.00228 0.00310 0.00444 Eigenvalues --- 0.00646 0.00937 0.00985 0.01141 0.01256 Eigenvalues --- 0.01419 0.01581 0.01648 0.01790 0.01817 Eigenvalues --- 0.01874 0.01975 0.02056 0.02091 0.02141 Eigenvalues --- 0.02178 0.02194 0.02232 0.02244 0.02325 Eigenvalues --- 0.02406 0.02550 0.02563 0.02900 0.02951 Eigenvalues --- 0.03155 0.03448 0.03775 0.04103 0.04304 Eigenvalues --- 0.04502 0.04802 0.04942 0.05101 0.05339 Eigenvalues --- 0.05522 0.05579 0.06061 0.06417 0.06966 Eigenvalues --- 0.07533 0.08219 0.08825 0.09933 0.10968 Eigenvalues --- 0.11656 0.11952 0.12199 0.13123 0.13881 Eigenvalues --- 0.14014 0.14238 0.14696 0.14812 0.15164 Eigenvalues --- 0.15325 0.15420 0.15711 0.15841 0.16071 Eigenvalues --- 0.16586 0.17209 0.17739 0.18351 0.19053 Eigenvalues --- 0.19715 0.20499 0.20610 0.21467 0.21598 Eigenvalues --- 0.21746 0.22547 0.22620 0.22948 0.23119 Eigenvalues --- 0.23568 0.24581 0.25388 0.26355 0.26754 Eigenvalues --- 0.26847 0.27344 0.28664 0.29492 0.30374 Eigenvalues --- 0.30577 0.31292 0.32387 0.32529 0.32930 Eigenvalues --- 0.33879 0.34146 0.34382 0.34682 0.34813 Eigenvalues --- 0.34911 0.35051 0.35261 0.35400 0.35557 Eigenvalues --- 0.35721 0.35855 0.36086 0.36444 0.36653 Eigenvalues --- 0.36851 0.37432 0.37740 0.37964 0.38875 Eigenvalues --- 0.39547 0.41004 0.41286 0.42225 0.42788 Eigenvalues --- 0.43930 0.44354 0.45050 0.45564 0.46572 Eigenvalues --- 0.47205 0.47288 0.48338 0.48651 0.49632 Eigenvalues --- 0.50933 0.51214 0.52526 0.53937 0.60335 Eigenvalues --- 0.60931 0.63019 1.26993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 245 244 243 242 241 RFO step: Lambda=-2.94029585D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.17455 0.12228 0.03888 0.28809 0.37619 Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95526 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86003 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 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0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.235420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992877 7.927222 6.676608 2 9 0 -2.008212 10.811977 2.835792 3 9 0 2.410637 9.471172 -0.001275 4 8 0 1.072970 8.393582 4.469787 5 7 0 1.117562 11.168664 5.085049 6 7 0 2.150448 10.905450 5.917315 7 7 0 2.702085 12.547906 4.464184 8 7 0 -0.511185 7.358228 6.486008 9 7 0 3.789611 4.282753 11.979348 10 6 0 3.071518 11.757074 5.506387 11 6 0 1.466685 12.143160 4.227421 12 6 0 -0.104993 10.395915 5.144846 13 6 0 -0.064654 9.168953 4.192749 14 6 0 -1.365129 8.319005 4.371658 15 6 0 -1.373264 7.103729 3.433126 16 6 0 -1.499128 7.858967 5.799891 17 6 0 -2.209193 7.235579 8.040146 18 6 0 -0.890800 7.007273 7.765121 19 6 0 2.997900 4.745121 11.268985 20 6 0 0.109872 6.429478 8.681376 21 6 0 -0.108310 6.399053 10.064159 22 6 0 0.832878 5.844381 10.916446 23 6 0 2.017667 5.317001 10.389954 24 6 0 2.251534 5.349771 9.010916 25 6 0 1.300908 5.903265 8.167525 26 6 0 0.061707 9.652643 2.750729 27 6 0 1.187189 9.326273 1.996228 28 6 0 1.312090 9.800848 0.700736 29 6 0 0.351368 10.601326 0.105445 30 6 0 -0.777127 10.933124 0.846800 31 6 0 -0.900388 10.457879 2.141106 32 1 0 4.041859 11.814071 5.978996 33 1 0 0.798888 12.522193 3.467275 34 1 0 0.906308 7.948051 5.319926 35 1 0 -2.219948 8.956344 4.135346 36 1 0 -2.757675 7.021881 8.945358 37 1 0 -1.011555 6.826218 10.485616 38 1 0 0.658285 5.826278 11.986005 39 1 0 3.170411 4.941424 8.606028 40 1 0 1.475858 5.925021 7.098395 41 1 0 1.960858 8.706590 2.429082 42 1 0 0.483677 10.955168 -0.909705 43 1 0 -1.560751 11.556282 0.432861 44 1 0 -0.945939 11.045316 4.899817 45 1 0 -0.211065 10.061058 6.177042 46 1 0 -0.493682 6.482394 3.614190 47 1 0 -2.269516 6.501847 3.599629 48 1 0 -1.364739 7.426098 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903391 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649588 4.244085 4.789671 0.000000 5 N 5.471355 3.867408 5.515815 2.842819 0.000000 6 N 5.991674 5.176773 6.095455 3.092859 1.352332 7 N 7.660166 5.277501 5.430614 4.462338 2.190547 8 N 2.553209 5.243429 7.422023 2.765258 4.374349 9 N 9.348976 12.643185 13.128465 8.981790 10.103810 10 C 7.267329 5.816265 5.999704 4.047445 2.083674 11 C 6.607598 3.972857 5.090426 3.777974 1.344267 12 C 4.096415 3.021106 5.802250 2.419223 1.447535 13 C 4.035585 2.884143 4.879369 1.404329 2.488510 14 C 2.848834 2.997891 5.891217 2.441212 3.846198 15 C 3.717723 3.809339 5.631856 2.953379 5.045469 16 C 1.733372 4.214892 7.179067 2.944602 4.279271 17 C 1.718070 6.317936 9.539662 4.986083 5.938775 18 C 2.539665 6.326347 8.791313 4.078905 5.341674 19 C 8.191770 11.531983 12.235162 7.952717 9.112554 20 C 3.986149 7.606802 9.483346 4.745813 6.033978 21 C 4.704416 8.679448 10.821089 6.055622 7.003106 22 C 6.078721 9.901806 11.612044 6.936532 7.901533 23 C 6.760751 10.171914 11.197732 6.738411 7.949477 24 C 6.292542 9.279724 9.911147 5.592463 7.110403 25 C 4.975523 7.967001 8.982804 4.463956 6.104073 26 C 5.264987 2.373996 3.622696 2.358612 2.976945 27 C 6.429328 3.622537 2.346878 2.646026 3.597231 28 C 7.599623 4.074955 1.344734 4.030301 4.596843 29 C 7.843150 3.614801 2.351431 4.943918 5.070047 30 C 6.923270 2.342293 3.608099 4.795641 4.648449 31 C 5.599421 1.354713 4.065252 3.684864 3.639250 32 H 8.067328 6.891102 6.626742 4.774072 3.125253 33 H 6.766910 3.347152 4.892576 4.257415 2.133256 34 H 4.128518 4.781989 5.735685 0.974172 3.236070 35 H 2.848600 2.275313 6.230490 3.357360 4.115248 36 H 2.454015 7.228646 10.618508 6.048648 6.864055 37 H 4.432424 8.683283 11.343811 6.556834 7.249559 38 H 6.777510 10.756105 12.651121 7.953398 8.739292 39 H 7.115038 9.725078 9.756102 5.781447 7.442446 40 H 4.914906 7.361445 7.990890 3.628456 5.628298 41 H 6.571787 4.511273 2.587185 2.247397 3.718483 42 H 8.877332 4.500973 2.596278 5.987313 6.031953 43 H 7.362435 2.555052 4.506449 5.765062 5.382050 44 H 4.131520 2.333039 6.145343 3.360449 2.075466 45 H 3.541370 3.867502 6.737425 2.709972 2.045603 46 H 4.208552 4.652418 5.517196 2.615164 5.169203 47 H 3.467383 4.385082 6.609632 3.938026 5.954658 48 H 4.613127 3.475252 4.914445 3.347520 5.237786 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471072 6.430058 0.000000 9 N 9.126621 11.223776 7.624446 0.000000 10 C 1.320036 1.359442 5.757192 9.913645 0.000000 11 C 2.203452 1.321397 5.648784 11.281593 2.088134 12 C 2.437899 3.601952 3.345333 9.962385 3.474721 13 C 3.300943 4.375597 2.955867 9.968020 4.273124 14 C 4.630122 5.868083 2.474427 10.036913 5.726409 15 C 5.748115 6.878271 3.182458 10.375505 6.760777 16 C 4.755444 6.435873 1.302892 8.885142 6.014332 17 C 6.081186 8.070252 2.305128 7.760293 7.399308 18 C 5.278196 7.382656 1.379640 6.862140 6.585017 19 C 8.204157 10.357426 6.482196 1.159830 9.076367 20 C 5.642544 7.870161 2.463317 5.387534 6.872785 21 C 6.527320 8.778749 3.726323 4.831197 7.719649 22 C 7.234757 9.490146 4.871038 3.508662 8.321069 23 C 7.159113 9.373856 5.079616 2.595308 8.150729 24 C 6.359728 8.525779 4.247549 3.509387 7.348988 25 C 5.550407 7.734940 2.868466 4.832152 6.669618 26 C 3.994951 4.276690 4.420957 11.309306 4.591431 27 C 4.335504 4.331817 5.188044 11.483570 4.666980 28 C 5.397749 4.862300 6.539121 12.798225 5.478748 29 C 6.091553 5.321058 7.209249 13.882920 6.156715 30 C 5.855048 5.272372 6.682162 13.748315 6.099402 31 C 4.875211 4.768933 5.351401 12.526742 5.365544 32 H 2.099246 2.151316 6.390760 9.632684 1.080819 33 H 3.231604 2.148638 6.123363 12.218354 3.147733 34 H 3.263582 5.011565 1.927933 8.129929 4.385380 35 H 5.106348 6.101956 3.316543 10.930947 6.141942 36 H 6.952756 8.968102 3.347872 7.718476 8.260028 37 H 6.892587 9.098707 4.065743 5.634860 8.110336 38 H 8.053169 10.292482 5.827906 3.491091 9.109527 39 H 6.621110 8.673682 4.887696 3.492355 7.488033 40 H 5.162819 7.232241 2.525359 5.645724 6.252477 41 H 4.127796 4.409849 4.938393 10.682801 4.473121 42 H 7.027716 6.028004 8.283978 14.885496 6.964639 43 H 6.654008 5.950350 7.440823 14.657829 6.873056 44 H 3.262281 3.969337 4.037280 10.875544 4.124862 45 H 2.521348 4.195800 2.736937 9.113779 3.755210 46 H 5.644398 6.908391 3.002454 9.651988 6.641785 47 H 6.655785 7.875221 3.486589 10.576251 7.731738 48 H 6.075167 6.861206 4.185002 11.331921 6.939199 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345461 1.553561 0.000000 14 C 4.760686 2.549376 1.563859 0.000000 15 C 5.838842 3.921350 2.560202 1.535514 0.000000 16 C 5.442703 2.967963 2.521246 1.506466 2.487530 17 C 7.220339 4.774740 4.810347 3.917149 4.684100 18 C 6.667112 4.355023 4.256432 3.668953 4.359846 19 C 10.327594 8.891822 8.889467 8.909646 9.277435 20 C 7.370537 5.318443 5.261459 4.931492 5.495311 21 C 8.339237 6.338340 6.492126 6.137620 6.787288 22 C 9.209744 7.409955 7.554233 7.334115 7.902727 23 C 9.212863 7.603435 7.588079 7.528295 7.942813 24 C 8.345534 6.779623 6.570053 6.589333 6.879482 25 C 7.381612 5.594377 5.322436 5.229929 5.568379 26 C 3.218270 2.512377 1.526219 2.538082 3.003625 27 C 3.604330 3.567585 2.533094 3.629268 3.682431 28 C 4.236488 4.702376 3.806425 4.779020 4.685246 29 C 4.540030 5.064190 4.350957 5.133802 5.126500 30 C 4.234085 4.383327 3.849064 4.427639 4.659263 31 C 3.577138 3.107884 2.563010 3.125080 3.625361 32 H 3.131746 4.461318 5.201036 6.635853 7.615270 33 H 1.080481 2.855223 3.537830 4.813280 5.837736 34 H 4.371102 2.654322 1.924551 2.489225 3.077229 35 H 4.873966 2.750362 2.166516 1.092135 2.154569 36 H 8.144424 5.732776 5.869376 4.953832 5.684013 37 H 8.577677 6.487559 6.781239 6.303484 7.067210 38 H 10.037536 8.262302 8.510637 8.263545 8.883176 39 H 8.598829 7.242895 6.914815 7.064634 7.216610 40 H 6.848929 5.128776 4.619421 4.608412 4.789681 41 H 3.910017 3.807484 2.725252 3.871177 3.833228 42 H 5.363552 6.108754 5.433808 6.185485 6.094422 43 H 4.889630 5.066407 4.698341 5.102191 5.372334 44 H 2.734618 1.090390 2.190285 2.808459 4.227280 45 H 3.309232 1.090326 2.180529 2.761526 4.198283 46 H 6.021907 4.220146 2.781437 2.169405 1.092020 47 H 6.795420 4.715572 3.510935 2.171637 1.092362 48 H 5.800470 4.242464 2.824772 2.173957 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613743 5.702313 0.000000 20 C 3.596565 2.537526 1.474692 4.227704 0.000000 21 C 4.716959 3.034817 2.503557 3.719629 1.400220 22 C 5.972934 4.411658 3.775477 2.453564 2.420870 23 C 6.316496 5.202777 4.266843 1.435478 2.792226 24 C 5.538430 4.939307 3.764781 2.453883 2.420966 25 C 4.155799 3.756607 2.486834 3.720233 1.399825 26 C 3.866635 6.243165 5.748859 10.259906 6.750088 27 C 4.882329 7.241226 6.555602 10.499983 7.365001 28 C 6.138016 8.535044 7.909635 11.835971 8.746547 29 C 6.585711 8.991341 8.551657 12.881145 9.539876 30 C 5.874082 8.213822 7.955400 12.695044 9.080209 31 C 4.527642 6.847982 6.598205 11.452092 7.747501 32 H 6.810100 8.017891 7.115242 8.890663 7.194249 33 H 5.698039 7.609729 7.193112 11.233217 8.048774 34 H 2.454470 4.196851 3.177048 7.072822 3.773556 35 H 2.120030 4.267154 4.329062 9.790257 5.699079 36 H 3.489787 1.079772 2.208709 6.611318 2.939975 37 H 4.822895 2.753586 2.729186 4.584797 2.161083 38 H 6.859611 5.077240 4.648685 2.675223 3.403700 39 H 6.179891 5.875671 4.633388 2.675749 3.403950 40 H 3.778465 4.022942 2.686422 4.593756 2.150866 41 H 4.904317 7.144035 6.284341 9.742308 6.906705 42 H 7.650925 10.059161 9.629520 13.899873 10.611806 43 H 6.517588 8.772670 8.654730 13.586567 9.854598 44 H 3.356929 5.096231 4.951646 9.788392 6.059776 45 H 2.578867 3.930267 3.508509 8.030225 4.423015 46 H 2.771852 4.806178 4.202788 8.590991 5.103278 47 H 2.697485 4.501132 4.416745 9.468409 5.611674 48 H 3.440342 5.716536 5.412665 10.250115 6.538729 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407646 1.399661 0.000000 24 C 2.789118 2.426575 1.399112 0.000000 25 C 2.414316 2.789101 2.407621 1.386129 0.000000 26 C 8.006311 9.043036 8.998963 7.905693 6.703367 27 C 8.679772 9.582244 9.339090 8.133341 7.057962 28 C 10.062974 10.965583 10.699705 9.473844 8.422839 29 C 10.818798 11.821088 11.682114 10.511749 9.379262 30 C 10.293922 11.396719 11.420312 10.344052 9.121992 31 C 8.937350 10.064550 10.148260 9.122591 7.868160 32 H 7.952036 8.385295 8.109613 7.361044 6.873144 33 H 9.046254 10.004222 10.065967 9.180727 8.133547 34 H 5.092798 5.979285 5.819169 4.709999 3.527844 35 H 6.793347 8.061474 8.385840 7.534766 6.162482 36 H 2.942578 4.261897 5.272321 5.281328 4.281170 37 H 1.084411 2.133437 3.385717 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408322 3.872942 39 H 3.873092 3.408434 2.156912 1.083982 2.147665 40 H 3.395593 3.872652 3.390812 2.142503 1.083568 41 H 8.240181 9.027730 8.652631 7.394137 6.420584 42 H 11.896819 12.887976 12.721020 11.531023 10.420446 43 H 11.021275 12.176240 12.283217 11.253325 9.998536 44 H 6.997128 8.149462 8.469839 7.717784 6.493607 45 H 5.341396 6.429007 6.724727 6.024239 4.851323 46 H 6.462008 7.449144 7.319562 6.159845 4.928367 47 H 6.817002 7.974516 8.117408 7.144872 5.828542 48 H 7.844314 8.946481 8.938436 7.825038 6.542923 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405804 1.385324 0.000000 29 C 2.825143 2.428872 1.384964 0.000000 30 C 2.442995 2.785982 2.380801 1.390395 0.000000 31 C 1.394874 2.378971 2.720555 2.394032 1.384298 32 H 5.561932 5.495518 6.274132 7.041951 7.094937 33 H 3.048146 3.539585 3.914439 3.897680 3.446136 34 H 3.196835 3.609066 4.993439 5.876959 5.635022 35 H 2.758251 4.039958 4.998503 5.055467 4.099260 36 H 7.296797 8.316405 9.605178 10.031084 9.209074 37 H 8.304760 9.118906 10.487689 11.129104 10.479905 38 H 10.014354 10.598365 11.982569 12.807927 12.337835 39 H 8.132905 8.176155 9.463667 10.594404 10.568308 40 H 5.898914 6.138726 7.481905 8.487265 8.321027 41 H 2.145984 1.081634 2.146039 3.402907 3.867510 42 H 3.908120 3.404801 2.147613 1.083161 2.162272 43 H 3.410092 3.868881 3.377355 2.162254 1.083392 44 H 2.751994 3.992014 4.927441 4.986596 4.058082 45 H 3.461334 4.469254 5.690136 6.121480 5.430692 46 H 3.332342 3.678421 4.770867 5.476405 5.248600 47 H 4.010330 4.743110 5.667001 5.990333 5.426004 48 H 2.668840 3.205884 3.956880 4.271320 3.876153 31 32 33 34 35 31 C 0.000000 32 H 6.402692 0.000000 33 H 2.984570 4.162575 0.000000 34 H 4.434894 5.021172 4.936257 0.000000 35 H 2.823622 7.125720 4.719637 3.491899 0.000000 36 H 7.845600 8.831650 8.538850 5.237014 5.212246 37 H 9.101218 8.409833 9.218402 5.623260 6.806142 38 H 10.991052 9.131615 10.836226 7.000003 8.928291 39 H 9.423263 7.409048 9.460388 4.996442 8.072332 40 H 7.125171 6.520608 7.560820 2.753178 5.623838 41 H 3.366998 5.156441 4.121509 3.169296 4.522484 42 H 3.386795 7.800806 4.659708 6.930344 6.062791 43 H 2.135573 7.887668 3.963402 6.556609 4.571938 44 H 2.820930 5.160789 2.697733 3.633230 2.563459 45 H 4.113565 4.604307 3.797371 2.539286 3.069939 46 H 4.259093 7.388520 6.178309 2.649085 3.061377 47 H 4.433057 8.585719 6.758490 3.890602 2.512768 48 H 3.077180 7.833890 5.640300 3.743964 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726921 2.457522 0.000000 39 H 6.291713 4.957231 4.303253 0.000000 40 H 4.747333 4.297981 4.956501 2.472232 0.000000 41 H 8.219772 8.790834 10.066164 7.334449 5.456632 42 H 11.095015 12.212177 13.879312 11.572934 9.508757 43 H 9.718849 11.123534 13.085572 11.530000 9.239126 44 H 5.986386 7.000446 8.945722 8.242441 6.075876 45 H 4.835844 5.446905 7.241076 6.598863 4.560856 46 H 5.817049 6.899485 8.476131 6.381113 4.040969 47 H 5.393102 7.007460 8.908407 7.555908 5.157704 48 H 6.714347 8.125952 9.937014 8.086158 5.700489 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950493 2.518632 0.000000 44 H 4.474778 5.983516 4.537926 0.000000 45 H 4.538616 7.176634 6.087115 1.772035 0.000000 46 H 3.517997 6.436347 6.083078 4.762104 4.410773 47 H 4.911939 6.909865 6.006504 4.907694 4.852655 48 H 3.563821 5.172617 4.574431 4.424437 4.755962 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319487 0.0729769 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 3126.4885824680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4461268784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000009 -0.000003 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3631. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3673 3561. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3673 3561. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000257 0.000001767 0.000001812 2 9 0.000000620 0.000001505 0.000001103 3 9 -0.000001262 -0.000000391 -0.000000709 4 8 -0.000000493 0.000000180 -0.000000670 5 7 0.000001476 -0.000000503 0.000000543 6 7 0.000001427 -0.000000896 -0.000000685 7 7 0.000001785 -0.000000278 -0.000000589 8 7 0.000000049 -0.000000635 -0.000000203 9 7 -0.000000088 -0.000002493 -0.000001696 10 6 0.000002262 -0.000002469 -0.000000228 11 6 0.000002272 -0.000001433 -0.000000248 12 6 0.000001106 0.000000475 0.000000823 13 6 0.000000039 0.000001207 -0.000000636 14 6 -0.000000578 0.000000629 0.000000536 15 6 -0.000001400 0.000001543 0.000000049 16 6 -0.000000436 0.000001500 0.000000817 17 6 0.000000813 0.000000903 0.000000689 18 6 -0.000000548 0.000001270 0.000000662 19 6 0.000000083 -0.000003631 -0.000001822 20 6 -0.000000813 -0.000000012 -0.000000167 21 6 0.000000213 -0.000000544 -0.000000553 22 6 0.000000151 -0.000001111 -0.000000801 23 6 -0.000000011 -0.000001440 -0.000001588 24 6 -0.000000313 -0.000001814 -0.000000701 25 6 -0.000000377 -0.000000706 -0.000000479 26 6 -0.000000149 0.000001476 -0.000000609 27 6 -0.000001396 0.000000151 -0.000000072 28 6 -0.000001140 -0.000000653 0.000000784 29 6 -0.000000949 0.000001181 0.000000343 30 6 -0.000000476 0.000001228 0.000001602 31 6 0.000000297 0.000001162 0.000000805 32 1 0.000002188 -0.000002274 -0.000001110 33 1 0.000001765 0.000000151 0.000000718 34 1 -0.000000344 -0.000000796 0.000000429 35 1 -0.000000442 0.000001739 0.000000925 36 1 0.000000145 0.000001450 0.000000812 37 1 0.000001185 -0.000000052 0.000000229 38 1 0.000000917 -0.000001101 -0.000000506 39 1 -0.000001250 -0.000002175 -0.000001575 40 1 -0.000000942 -0.000001021 -0.000001140 41 1 -0.000001183 -0.000000362 -0.000000743 42 1 -0.000000948 0.000000902 0.000000041 43 1 0.000000025 0.000001743 0.000001117 44 1 0.000001398 0.000000509 0.000000626 45 1 0.000001086 -0.000000012 0.000000364 46 1 -0.000002072 0.000000712 0.000000068 47 1 -0.000002151 0.000001825 0.000000721 48 1 -0.000001797 0.000001595 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003631 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001036 RMS 0.000000240 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 DE= 1.36D-11 DEPred=-1.24D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00191 0.00312 0.00447 0.00473 0.00576 Eigenvalues --- 0.00725 0.01012 0.01165 0.01240 0.01421 Eigenvalues --- 0.01528 0.01622 0.01692 0.01798 0.01869 Eigenvalues --- 0.01927 0.02009 0.02042 0.02110 0.02158 Eigenvalues --- 0.02163 0.02214 0.02223 0.02258 0.02385 Eigenvalues --- 0.02406 0.02542 0.02659 0.02709 0.02906 Eigenvalues --- 0.03064 0.03631 0.04012 0.04253 0.04335 Eigenvalues --- 0.04430 0.04747 0.04944 0.05166 0.05411 Eigenvalues --- 0.05541 0.05622 0.06382 0.06656 0.07075 Eigenvalues --- 0.07261 0.08045 0.08412 0.08686 0.09856 Eigenvalues --- 0.11508 0.11914 0.13007 0.13559 0.13797 Eigenvalues --- 0.14334 0.14381 0.14578 0.14928 0.15058 Eigenvalues --- 0.15068 0.15403 0.15640 0.15764 0.16019 Eigenvalues --- 0.16352 0.17524 0.18451 0.18666 0.19441 Eigenvalues --- 0.19967 0.20731 0.20990 0.21511 0.21803 Eigenvalues --- 0.22088 0.22349 0.22593 0.22784 0.23410 Eigenvalues --- 0.23601 0.24631 0.25141 0.26128 0.26303 Eigenvalues --- 0.27435 0.27511 0.28612 0.29290 0.30048 Eigenvalues --- 0.30598 0.31529 0.31945 0.32376 0.33220 Eigenvalues --- 0.33712 0.33866 0.34285 0.34444 0.34571 Eigenvalues --- 0.34941 0.35089 0.35273 0.35382 0.35573 Eigenvalues --- 0.35687 0.35844 0.35976 0.36244 0.36435 Eigenvalues --- 0.36494 0.37271 0.37559 0.38211 0.39168 Eigenvalues --- 0.39905 0.40803 0.41438 0.41988 0.42975 Eigenvalues --- 0.43730 0.44354 0.44960 0.46255 0.46406 Eigenvalues --- 0.46897 0.47715 0.49127 0.49273 0.49871 Eigenvalues --- 0.50649 0.50937 0.51665 0.53257 0.58286 Eigenvalues --- 0.61124 0.63326 1.26215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 246 245 244 243 242 RFO step: Lambda=-3.59779682D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07369 0.50160 0.27079 0.02843 0.12549 Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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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=-6.775232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927239 6.676611 2 9 0 -2.008218 10.811966 2.835799 3 9 0 2.410637 9.471199 -0.001275 4 8 0 1.072972 8.393574 4.469779 5 7 0 1.117565 11.168654 5.085048 6 7 0 2.150460 10.905433 5.917302 7 7 0 2.702082 12.547901 4.464177 8 7 0 -0.511187 7.358218 6.486004 9 7 0 3.789606 4.282770 11.979362 10 6 0 3.071526 11.757059 5.506370 11 6 0 1.466682 12.143153 4.227422 12 6 0 -0.104989 10.395904 5.144848 13 6 0 -0.064652 9.168947 4.192745 14 6 0 -1.365126 8.318996 4.371653 15 6 0 -1.373255 7.103718 3.433124 16 6 0 -1.499128 7.858964 5.799888 17 6 0 -2.209190 7.235599 8.040150 18 6 0 -0.890800 7.007280 7.765122 19 6 0 2.997895 4.745122 11.268989 20 6 0 0.109870 6.429484 8.681377 21 6 0 -0.108317 6.399048 10.064158 22 6 0 0.832869 5.844374 10.916445 23 6 0 2.017662 5.317000 10.389956 24 6 0 2.251534 5.349779 9.010919 25 6 0 1.300909 5.903276 8.167528 26 6 0 0.061707 9.652645 2.750728 27 6 0 1.187190 9.326283 1.996227 28 6 0 1.312088 9.800865 0.700737 29 6 0 0.351362 10.601342 0.105450 30 6 0 -0.777134 10.933131 0.846807 31 6 0 -0.900393 10.457879 2.141111 32 1 0 4.041872 11.814055 5.978969 33 1 0 0.798875 12.522196 3.467290 34 1 0 0.906311 7.948042 5.319919 35 1 0 -2.219948 8.956330 4.135336 36 1 0 -2.757674 7.021913 8.945364 37 1 0 -1.011564 6.826208 10.485616 38 1 0 0.658273 5.826267 11.986004 39 1 0 3.170411 4.941435 8.606031 40 1 0 1.475863 5.925036 7.098398 41 1 0 1.960861 8.706603 2.429078 42 1 0 0.483669 10.955188 -0.909698 43 1 0 -1.560763 11.556284 0.432870 44 1 0 -0.945937 11.045303 4.899823 45 1 0 -0.211057 10.061040 6.177043 46 1 0 -0.493684 6.482372 3.614206 47 1 0 -2.269518 6.501846 3.599612 48 1 0 -1.364707 7.426086 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903369 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649588 4.244083 4.789671 0.000000 5 N 5.471338 3.867412 5.515802 2.842818 0.000000 6 N 5.991666 5.176775 6.095431 3.092853 1.352332 7 N 7.660150 5.277501 5.430589 4.462339 2.190548 8 N 2.553210 5.243421 7.422030 2.765264 4.374349 9 N 9.348975 12.643176 13.128481 8.981795 10.103799 10 C 7.267319 5.816266 5.999673 4.047440 2.083674 11 C 6.607578 3.972859 5.090410 3.777974 1.344267 12 C 4.096397 3.021109 5.802244 2.419222 1.447535 13 C 4.035580 2.884140 4.879366 1.404329 2.488508 14 C 2.848836 2.997885 5.891219 2.441212 3.846198 15 C 3.717735 3.809341 5.631865 2.953373 5.045468 16 C 1.733372 4.214880 7.179071 2.944604 4.279267 17 C 1.718069 6.317915 9.539666 4.986085 5.938757 18 C 2.539663 6.326332 8.791319 4.078908 5.341662 19 C 8.191770 11.531975 12.235175 7.952722 9.112547 20 C 3.986147 7.606788 9.483354 4.745817 6.033967 21 C 4.704413 8.679438 10.821099 6.055630 7.003103 22 C 6.078718 9.901797 11.612055 6.936539 7.901531 23 C 6.760750 10.171905 11.197744 6.738415 7.949470 24 C 6.292542 9.279713 9.911158 5.592464 7.110390 25 C 4.975523 7.966988 8.982812 4.463954 6.104056 26 C 5.264982 2.373995 3.622695 2.358613 2.976940 27 C 6.429327 3.622536 2.346878 2.646026 3.597221 28 C 7.599620 4.074954 1.344734 4.030300 4.596832 29 C 7.843143 3.614801 2.351431 4.943918 5.070040 30 C 6.923257 2.342293 3.608099 4.795640 4.648446 31 C 5.599408 1.354713 4.065252 3.684863 3.639248 32 H 8.067321 6.891102 6.626704 4.774066 3.125253 33 H 6.766884 3.347154 4.892576 4.257421 2.133256 34 H 4.128520 4.781986 5.735687 0.974172 3.236067 35 H 2.848600 2.275304 6.230486 3.357360 4.115255 36 H 2.454011 7.228621 10.618511 6.048649 6.864034 37 H 4.432423 8.683276 11.343823 6.556845 7.249562 38 H 6.777507 10.756097 12.651133 7.953407 8.739292 39 H 7.115037 9.725066 9.756112 5.781444 7.442429 40 H 4.914908 7.361430 7.990897 3.628449 5.628275 41 H 6.571790 4.511271 2.587184 2.247397 3.718470 42 H 8.877325 4.500974 2.596279 5.987313 6.031947 43 H 7.362419 2.555053 4.506449 5.765061 5.382050 44 H 4.131494 2.333042 6.145336 3.360446 2.075467 45 H 3.541352 3.867504 6.737419 2.709968 2.045604 46 H 4.208552 4.652431 5.517234 2.615169 5.169211 47 H 3.467407 4.385068 6.609637 3.938028 5.954658 48 H 4.613144 3.475261 4.914437 3.347496 5.237774 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471076 6.430061 0.000000 9 N 9.126612 11.223774 7.624446 0.000000 10 C 1.320036 1.359442 5.757197 9.913641 0.000000 11 C 2.203451 1.321396 5.648784 11.281586 2.088133 12 C 2.437900 3.601952 3.345329 9.962372 3.474722 13 C 3.300940 4.375595 2.955870 9.968020 4.273120 14 C 4.630123 5.868082 2.474427 10.036913 5.726408 15 C 5.748109 6.878269 3.182453 10.375503 6.760771 16 C 4.755445 6.435870 1.302893 8.885143 6.014331 17 C 6.081177 8.070237 2.305128 7.760293 7.399298 18 C 5.278190 7.382649 1.379640 6.862141 6.585012 19 C 8.204153 10.357428 6.482196 1.159830 9.076369 20 C 5.642539 7.870157 2.463316 5.387536 6.872783 21 C 6.527327 8.778754 3.726325 4.831195 7.719658 22 C 7.234763 9.490152 4.871039 3.508660 8.321079 23 C 7.159110 9.373858 5.079615 2.595309 8.150731 24 C 6.359715 8.525773 4.247546 3.509391 7.348979 25 C 5.550390 7.734929 2.868462 4.832155 6.669605 26 C 3.994942 4.276681 4.420960 11.309309 4.591419 27 C 4.335486 4.331801 5.188050 11.483579 4.666958 28 C 5.397730 4.862281 6.539126 12.798235 5.478724 29 C 6.091539 5.321041 7.209251 13.882926 6.156696 30 C 5.855040 5.272362 6.682160 13.748316 6.099391 31 C 4.875206 4.768926 5.351399 12.526741 5.365536 32 H 2.099246 2.151316 6.390767 9.632684 1.080819 33 H 3.231604 2.148637 6.123362 12.218346 3.147733 34 H 3.263577 5.011566 1.927939 8.129932 4.385377 35 H 5.106356 6.101959 3.316544 10.930949 6.141947 36 H 6.952745 8.968083 3.347873 7.718479 8.260016 37 H 6.892602 9.098718 4.065748 5.634855 8.110352 38 H 8.053179 10.292492 5.827908 3.491085 9.109542 39 H 6.621091 8.673673 4.887691 3.492363 7.488018 40 H 5.162793 7.232225 2.525353 5.645728 6.252455 41 H 4.127773 4.409831 4.938401 10.682814 4.473096 42 H 7.027702 6.027987 8.283981 14.885505 6.964620 43 H 6.654005 5.950344 7.440820 14.657828 6.873050 44 H 3.262284 3.969336 4.037272 10.875527 4.124864 45 H 2.521354 4.195804 2.736929 9.113760 3.755215 46 H 5.644398 6.908402 3.002439 9.651977 6.641787 47 H 6.655785 7.875219 3.486598 10.576270 7.731737 48 H 6.075146 6.861188 4.184992 11.331909 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345458 1.553561 0.000000 14 C 4.760685 2.549377 1.563860 0.000000 15 C 5.838841 3.921350 2.560202 1.535514 0.000000 16 C 5.442697 2.967956 2.521246 1.506466 2.487531 17 C 7.220319 4.774720 4.810343 3.917150 4.684108 18 C 6.667100 4.355008 4.256430 3.668953 4.359847 19 C 10.327591 8.891812 8.889468 8.909645 9.277430 20 C 7.370527 5.318429 5.261458 4.931490 5.495308 21 C 8.339236 6.338334 6.492129 6.137620 6.787285 22 C 9.209743 7.409948 7.554235 7.334115 7.902723 23 C 9.212859 7.603424 7.588079 7.528294 7.942807 24 C 8.345524 6.779607 6.570050 6.589330 6.879476 25 C 7.381598 5.594358 5.322430 5.229925 5.568375 26 C 3.218262 2.512376 1.526219 2.538084 3.003633 27 C 3.604318 3.567581 2.533092 3.629269 3.682438 28 C 4.236475 4.702372 3.806422 4.779020 4.685254 29 C 4.540019 5.064187 4.350954 5.133802 5.126509 30 C 4.234079 4.383326 3.849062 4.427637 4.659270 31 C 3.577134 3.107885 2.563008 3.125079 3.625368 32 H 3.131745 4.461319 5.201032 6.635852 7.615261 33 H 1.080481 2.855222 3.537831 4.813280 5.837742 34 H 4.371101 2.654318 1.924551 2.489225 3.077223 35 H 4.873968 2.750370 2.166518 1.092136 2.154568 36 H 8.144400 5.732754 5.869370 4.953831 5.684021 37 H 8.577680 6.487558 6.781246 6.303488 7.067211 38 H 10.037538 8.262297 8.510641 8.263545 8.883172 39 H 8.598817 7.242877 6.914809 7.064629 7.216602 40 H 6.848910 5.128753 4.619412 4.608406 4.789677 41 H 3.910004 3.807477 2.725250 3.871179 3.833234 42 H 5.363542 6.108752 5.433805 6.185485 6.094431 43 H 4.889628 5.066409 4.698339 5.102188 5.372339 44 H 2.734616 1.090390 2.190282 2.808458 4.227281 45 H 3.309233 1.090326 2.180529 2.761527 4.198280 46 H 6.021920 4.220152 2.781449 2.169406 1.092019 47 H 6.795417 4.715573 3.510936 2.171637 1.092362 48 H 5.800458 4.242459 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613744 5.702314 0.000000 20 C 3.596564 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034813 2.503556 3.719629 1.400220 22 C 5.972934 4.411655 3.775477 2.453564 2.420870 23 C 6.316496 5.202777 4.266843 1.435479 2.792227 24 C 5.538429 4.939308 3.764781 2.453883 2.420967 25 C 4.155797 3.756608 2.486834 3.720233 1.399825 26 C 3.866636 6.243161 5.748858 10.259910 6.750088 27 C 4.882332 7.241227 6.555606 10.499991 7.365005 28 C 6.138017 8.535043 7.909637 11.835979 8.746551 29 C 6.585709 8.991335 8.551655 12.881150 9.539876 30 C 5.874077 8.213812 7.955394 12.695045 9.080204 31 C 4.527636 6.847970 6.598198 11.452091 7.747495 32 H 6.810102 8.017886 7.115242 8.890670 7.194252 33 H 5.698032 7.609705 7.193098 11.233213 8.048762 34 H 2.454474 4.196853 3.177052 7.072825 3.773558 35 H 2.120030 4.267154 4.329062 9.790258 5.699079 36 H 3.489787 1.079772 2.208711 6.611322 2.939977 37 H 4.822899 2.753582 2.729187 4.584796 2.161083 38 H 6.859611 5.077236 4.648684 2.675222 3.403700 39 H 6.179888 5.875672 4.633388 2.675751 3.403951 40 H 3.778463 4.022945 2.686422 4.593757 2.150866 41 H 4.904322 7.144039 6.284347 9.742319 6.906713 42 H 7.650923 10.059155 9.629519 13.899880 10.611807 43 H 6.517581 8.772656 8.654721 13.586565 9.854591 44 H 3.356917 5.096205 4.951626 9.788378 6.059758 45 H 2.578859 3.930244 3.508489 8.030210 4.422995 46 H 2.771845 4.806172 4.202777 8.590975 5.103264 47 H 2.697496 4.501157 4.416764 9.468424 5.611690 48 H 3.440342 5.716544 5.412663 10.250100 6.538721 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006314 9.043039 8.998966 7.905693 6.703366 27 C 8.679779 9.582251 9.339096 8.133346 7.057965 28 C 10.062979 10.965589 10.699712 9.473850 8.422843 29 C 10.818800 11.821091 11.682118 10.511752 9.379262 30 C 10.293920 11.396717 11.420311 10.344050 9.121988 31 C 8.937347 10.064547 10.148257 9.122587 7.868154 32 H 7.952053 8.385312 8.109621 7.361039 6.873134 33 H 9.046248 10.004218 10.065962 9.180719 8.133534 34 H 5.092805 5.979291 5.819172 4.709998 3.527840 35 H 6.793350 8.061477 8.385841 7.534764 6.162479 36 H 2.942575 4.261896 5.272325 5.281334 4.281177 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157467 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240191 9.027741 8.652641 7.394145 6.420590 42 H 11.896822 12.887980 12.721025 11.531028 10.420448 43 H 11.021270 12.176237 12.283214 11.253321 9.998530 44 H 6.997117 8.149451 8.469825 7.717766 6.493585 45 H 5.341386 6.428996 6.724711 6.024217 4.851296 46 H 6.461991 7.449126 7.319545 6.159829 4.928353 47 H 6.817017 7.974530 8.117422 7.144887 5.828559 48 H 7.844307 8.946471 8.938422 7.825022 6.542909 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561919 5.495494 6.274104 7.041928 7.094923 33 H 3.048147 3.539587 3.914441 3.897681 3.446138 34 H 3.196837 3.609068 4.993440 5.876959 5.635022 35 H 2.758249 4.039955 4.998498 5.055460 4.099253 36 H 7.296792 8.316404 9.605175 10.031076 9.209060 37 H 8.304766 9.118916 10.487697 11.129108 10.479905 38 H 10.014359 10.598373 11.982576 12.807931 12.337834 39 H 8.132903 8.176159 9.463672 10.594407 10.568306 40 H 5.898911 6.138727 7.481907 8.487265 8.321022 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908118 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377355 2.162253 1.083392 44 H 2.751990 3.992009 4.927436 4.986592 4.058080 45 H 3.461332 4.469249 5.690131 6.121477 5.430691 46 H 3.332370 3.678454 4.770902 5.476439 5.248628 47 H 4.010331 4.743113 5.667001 5.990330 5.425996 48 H 2.668836 3.205873 3.956873 4.271322 3.876160 31 32 33 34 35 31 C 0.000000 32 H 6.402683 0.000000 33 H 2.984572 4.162574 0.000000 34 H 4.434893 5.021170 4.936260 0.000000 35 H 2.823616 7.125725 4.719637 3.491901 0.000000 36 H 7.845585 8.831644 8.538820 5.237017 5.212244 37 H 9.101217 8.409857 9.218398 5.623272 6.806149 38 H 10.991050 9.131638 10.836223 7.000010 8.928294 39 H 9.423258 7.409035 9.460379 4.996436 8.072327 40 H 7.125164 6.520588 7.560806 2.753168 5.623833 41 H 3.366997 5.156412 4.121510 3.169297 4.522482 42 H 3.386795 7.800782 4.659710 6.930345 6.062783 43 H 2.135572 7.887660 3.963406 6.556608 4.571930 44 H 2.820928 5.160791 2.697727 3.633225 2.563465 45 H 4.113565 4.604313 3.797369 2.539279 3.069950 46 H 4.259117 7.388519 6.178331 2.649081 3.061377 47 H 4.433050 8.585718 6.758488 3.890608 2.512758 48 H 3.077186 7.833863 5.640300 3.743943 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726918 2.457519 0.000000 39 H 6.291719 4.957230 4.303252 0.000000 40 H 4.747342 4.297982 4.956500 2.472230 0.000000 41 H 8.219776 8.790847 10.066176 7.334456 5.456637 42 H 11.095008 12.212182 13.879317 11.572939 9.508759 43 H 9.718831 11.123531 13.085569 11.529996 9.239119 44 H 5.986356 7.000439 8.945713 8.242421 6.075852 45 H 4.835819 5.446903 7.241068 6.598838 4.560825 46 H 5.817043 6.899471 8.476112 6.381097 4.040958 47 H 5.393128 7.007476 8.908419 7.555921 5.157722 48 H 6.714357 8.125951 9.937005 8.086137 5.700472 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474771 5.983513 4.537928 0.000000 45 H 4.538609 7.176632 6.087117 1.772036 0.000000 46 H 3.518028 6.436382 6.083103 4.762109 4.410769 47 H 4.911946 6.909860 6.006491 4.907690 4.852657 48 H 3.563803 5.172620 4.574441 4.424437 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729769 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 3126.4898363388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473807034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000010 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2848 2399. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 0.000001833 0.000001103 2 9 0.000000337 0.000001906 0.000001233 3 9 -0.000001536 -0.000000539 -0.000000620 4 8 -0.000000494 -0.000000320 -0.000000096 5 7 0.000001472 -0.000000384 0.000000040 6 7 0.000001473 -0.000001114 -0.000000242 7 7 0.000002192 -0.000001311 -0.000000411 8 7 -0.000000418 0.000000591 -0.000000059 9 7 -0.000000130 -0.000003303 -0.000002081 10 6 0.000002001 -0.000001588 -0.000000611 11 6 0.000001767 -0.000000623 0.000000288 12 6 0.000001175 0.000000266 0.000000441 13 6 -0.000000190 0.000000360 0.000000423 14 6 -0.000000739 0.000001238 0.000000636 15 6 -0.000001709 0.000001336 0.000000429 16 6 0.000000097 0.000001000 0.000000796 17 6 -0.000000105 0.000001171 0.000000810 18 6 0.000000131 0.000000470 0.000000088 19 6 -0.000000025 -0.000002312 -0.000001359 20 6 0.000000005 -0.000000491 -0.000000232 21 6 0.000000487 -0.000000351 -0.000000153 22 6 0.000000473 -0.000001150 -0.000000447 23 6 -0.000000192 -0.000001726 -0.000001063 24 6 -0.000000536 -0.000001777 -0.000001416 25 6 -0.000000727 -0.000001046 -0.000000816 26 6 -0.000000333 0.000000572 0.000000351 27 6 -0.000000887 -0.000000034 -0.000000158 28 6 -0.000001060 0.000000308 -0.000000412 29 6 -0.000000753 0.000000707 0.000000389 30 6 -0.000000355 0.000001328 0.000000831 31 6 -0.000000004 0.000001347 0.000000535 32 1 0.000002279 -0.000002379 -0.000000884 33 1 0.000001717 -0.000000041 0.000000334 34 1 -0.000000266 -0.000000350 -0.000000465 35 1 -0.000000167 0.000001733 0.000001068 36 1 0.000000389 0.000001314 0.000001049 37 1 0.000000859 0.000000084 0.000000249 38 1 0.000000893 -0.000001153 -0.000000564 39 1 -0.000000986 -0.000002214 -0.000001597 40 1 -0.000000984 -0.000000925 -0.000000856 41 1 -0.000000990 -0.000000590 -0.000000584 42 1 -0.000000945 0.000000850 0.000000337 43 1 -0.000000017 0.000001932 0.000001210 44 1 0.000001289 0.000000926 0.000000878 45 1 0.000001167 0.000000223 0.000000412 46 1 -0.000001924 0.000000789 0.000000018 47 1 -0.000001909 0.000001926 0.000000690 48 1 -0.000001880 0.000001510 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000372 RMS 0.000000085 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 DE= 7.73D-12 DEPred=-6.78D-11 R=-1.14D-01 Trust test=-1.14D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00209 0.00337 0.00519 0.00596 0.00685 Eigenvalues --- 0.00866 0.01176 0.01289 0.01364 0.01450 Eigenvalues --- 0.01624 0.01724 0.01772 0.01856 0.01928 Eigenvalues --- 0.01948 0.02007 0.02096 0.02143 0.02169 Eigenvalues --- 0.02202 0.02240 0.02285 0.02376 0.02432 Eigenvalues --- 0.02499 0.02592 0.02650 0.02957 0.03068 Eigenvalues --- 0.03389 0.03525 0.03883 0.04225 0.04533 Eigenvalues --- 0.04850 0.04923 0.05058 0.05276 0.05308 Eigenvalues --- 0.05536 0.05700 0.06061 0.06987 0.07349 Eigenvalues --- 0.07888 0.08552 0.09247 0.09961 0.10477 Eigenvalues --- 0.11029 0.11891 0.13040 0.13494 0.14247 Eigenvalues --- 0.14334 0.14583 0.14671 0.14993 0.15115 Eigenvalues --- 0.15236 0.15547 0.15593 0.15928 0.16346 Eigenvalues --- 0.16695 0.17206 0.18633 0.18821 0.19346 Eigenvalues --- 0.19488 0.20456 0.20791 0.21317 0.21840 Eigenvalues --- 0.22003 0.22359 0.22814 0.23239 0.23602 Eigenvalues --- 0.23794 0.24534 0.24786 0.25901 0.26535 Eigenvalues --- 0.26849 0.28876 0.29132 0.30027 0.30474 Eigenvalues --- 0.30516 0.31354 0.32001 0.32682 0.33229 Eigenvalues --- 0.33813 0.34166 0.34393 0.34510 0.34724 Eigenvalues --- 0.34875 0.35213 0.35302 0.35532 0.35620 Eigenvalues --- 0.35751 0.35833 0.36016 0.36406 0.36679 Eigenvalues --- 0.36818 0.37618 0.38169 0.38687 0.38793 Eigenvalues --- 0.41333 0.41668 0.42096 0.42477 0.42683 Eigenvalues --- 0.43615 0.44250 0.45192 0.46055 0.46872 Eigenvalues --- 0.46944 0.47979 0.48829 0.49582 0.50149 Eigenvalues --- 0.50671 0.51335 0.52012 0.53322 0.58595 Eigenvalues --- 0.62629 0.64531 1.26820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 247 246 245 244 243 RFO step: Lambda=-5.21264886D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.36351 0.14727 0.30351 0.17835 0.00736 Iteration 1 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.755230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927237 6.676610 2 9 0 -2.008218 10.811968 2.835799 3 9 0 2.410634 9.471192 -0.001277 4 8 0 1.072973 8.393579 4.469782 5 7 0 1.117563 11.168657 5.085051 6 7 0 2.150455 10.905439 5.917310 7 7 0 2.702084 12.547901 4.464181 8 7 0 -0.511186 7.358219 6.486004 9 7 0 3.789606 4.282768 11.979360 10 6 0 3.071523 11.757064 5.506378 11 6 0 1.466684 12.143153 4.227423 12 6 0 -0.104991 10.395906 5.144849 13 6 0 -0.064652 9.168950 4.192746 14 6 0 -1.365125 8.318996 4.371652 15 6 0 -1.373253 7.103718 3.433123 16 6 0 -1.499127 7.858964 5.799887 17 6 0 -2.209190 7.235597 8.040148 18 6 0 -0.890799 7.007280 7.765121 19 6 0 2.997895 4.745121 11.268987 20 6 0 0.109871 6.429484 8.681376 21 6 0 -0.108313 6.399055 10.064157 22 6 0 0.832873 5.844381 10.916444 23 6 0 2.017662 5.316999 10.389954 24 6 0 2.251530 5.349771 9.010917 25 6 0 1.300907 5.903269 8.167526 26 6 0 0.061707 9.652647 2.750729 27 6 0 1.187190 9.326283 1.996227 28 6 0 1.312086 9.800861 0.700736 29 6 0 0.351360 10.601338 0.105449 30 6 0 -0.777135 10.933130 0.846806 31 6 0 -0.900393 10.457880 2.141110 32 1 0 4.041867 11.814060 5.978980 33 1 0 0.798881 12.522192 3.467286 34 1 0 0.906312 7.948045 5.319920 35 1 0 -2.219947 8.956330 4.135335 36 1 0 -2.757674 7.021908 8.945361 37 1 0 -1.011557 6.826220 10.485615 38 1 0 0.658280 5.826279 11.986004 39 1 0 3.170405 4.941421 8.606028 40 1 0 1.475857 5.925023 7.098396 41 1 0 1.960861 8.706603 2.429079 42 1 0 0.483666 10.955182 -0.909700 43 1 0 -1.560763 11.556283 0.432869 44 1 0 -0.945938 11.045305 4.899824 45 1 0 -0.211060 10.061043 6.177044 46 1 0 -0.493681 6.482373 3.614206 47 1 0 -2.269515 6.501846 3.599611 48 1 0 -1.364704 7.426087 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903371 0.000000 3 F 8.727878 5.419680 0.000000 4 O 4.649588 4.244084 4.789671 0.000000 5 N 5.471339 3.867411 5.515809 2.842816 0.000000 6 N 5.991665 5.176776 6.095443 3.092855 1.352332 7 N 7.660151 5.277502 5.430598 4.462334 2.190548 8 N 2.553210 5.243423 7.422028 2.765263 4.374348 9 N 9.348975 12.643177 13.128479 8.981794 10.103799 10 C 7.267318 5.816267 5.999687 4.047439 2.083674 11 C 6.607580 3.972859 5.090414 3.777969 1.344267 12 C 4.096399 3.021108 5.802248 2.419221 1.447535 13 C 4.035580 2.884140 4.879367 1.404329 2.488508 14 C 2.848836 2.997887 5.891216 2.441212 3.846199 15 C 3.717735 3.809343 5.631859 2.953374 5.045468 16 C 1.733372 4.214882 7.179068 2.944604 4.279267 17 C 1.718070 6.317917 9.539663 4.986084 5.938758 18 C 2.539664 6.326333 8.791317 4.078908 5.341661 19 C 8.191770 11.531976 12.235174 7.952721 9.112547 20 C 3.986147 7.606789 9.483352 4.745815 6.033967 21 C 4.704413 8.679436 10.821094 6.055626 7.003097 22 C 6.078719 9.901796 11.612051 6.936535 7.901525 23 C 6.760749 10.171906 11.197742 6.738414 7.949470 24 C 6.292542 9.279716 9.911158 5.592465 7.110396 25 C 4.975522 7.966991 8.982812 4.463957 6.104062 26 C 5.264982 2.373995 3.622695 2.358613 2.976941 27 C 6.429326 3.622536 2.346878 2.646026 3.597225 28 C 7.599619 4.074954 1.344734 4.030300 4.596838 29 C 7.843142 3.614801 2.351431 4.943918 5.070045 30 C 6.923258 2.342293 3.608099 4.795641 4.648449 31 C 5.599409 1.354713 4.065252 3.684864 3.639250 32 H 8.067320 6.891103 6.626721 4.774066 3.125253 33 H 6.766888 3.347154 4.892574 4.257414 2.133256 34 H 4.128520 4.781987 5.735686 0.974172 3.236067 35 H 2.848600 2.275306 6.230483 3.357360 4.115256 36 H 2.454012 7.228623 10.618509 6.048649 6.864035 37 H 4.432423 8.683272 11.343817 6.556839 7.249552 38 H 6.777507 10.756094 12.651127 7.953401 8.739284 39 H 7.115037 9.725072 9.756115 5.781449 7.442439 40 H 4.914907 7.361436 7.990899 3.628456 5.628288 41 H 6.571789 4.511271 2.587184 2.247397 3.718474 42 H 8.877324 4.500973 2.596279 5.987313 6.031952 43 H 7.362420 2.555053 4.506449 5.765061 5.382053 44 H 4.131496 2.333041 6.145339 3.360446 2.075467 45 H 3.541352 3.867504 6.737422 2.709968 2.045604 46 H 4.208552 4.652433 5.517227 2.615172 5.169211 47 H 3.467406 4.385070 6.609629 3.938030 5.954658 48 H 4.613144 3.475263 4.914429 3.347498 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471076 6.430060 0.000000 9 N 9.126611 11.223771 7.624446 0.000000 10 C 1.320036 1.359442 5.757196 9.913639 0.000000 11 C 2.203451 1.321397 5.648782 11.281584 2.088133 12 C 2.437900 3.601952 3.345330 9.962373 3.474722 13 C 3.300942 4.375593 2.955870 9.968020 4.273120 14 C 4.630124 5.868082 2.474426 10.036912 5.726409 15 C 5.748111 6.878268 3.182453 10.375501 6.760772 16 C 4.755444 6.435869 1.302892 8.885143 6.014331 17 C 6.081175 8.070237 2.305128 7.760292 7.399296 18 C 5.278189 7.382648 1.379640 6.862140 6.585010 19 C 8.204153 10.357426 6.482196 1.159830 9.076367 20 C 5.642537 7.870155 2.463315 5.387535 6.872780 21 C 6.527317 8.778745 3.726323 4.831195 7.719648 22 C 7.234755 9.490144 4.871038 3.508660 8.321069 23 C 7.159109 9.373856 5.079615 2.595309 8.150729 24 C 6.359723 8.525777 4.247547 3.509391 7.348985 25 C 5.550398 7.734934 2.868463 4.832155 6.669611 26 C 3.994946 4.276681 4.420960 11.309308 4.591422 27 C 4.335494 4.331803 5.188049 11.483578 4.666965 28 C 5.397740 4.862287 6.539124 12.798234 5.478735 29 C 6.091547 5.321048 7.209250 13.882926 6.156705 30 C 5.855046 5.272367 6.682160 13.748316 6.099397 31 C 4.875209 4.768929 5.351399 12.526741 5.365540 32 H 2.099246 2.151316 6.390766 9.632681 1.080819 33 H 3.231603 2.148637 6.123361 12.218345 3.147732 34 H 3.263579 5.011562 1.927938 8.129931 4.385377 35 H 5.106357 6.101960 3.316544 10.930948 6.141948 36 H 6.952743 8.968084 3.347873 7.718478 8.260015 37 H 6.892588 9.098705 4.065746 5.634855 8.110337 38 H 8.053167 10.292481 5.827906 3.491085 9.109528 39 H 6.621104 8.673682 4.887692 3.492363 7.488031 40 H 5.162808 7.232235 2.525355 5.645728 6.252469 41 H 4.127782 4.409832 4.938400 10.682812 4.473102 42 H 7.027712 6.027995 8.283979 14.885504 6.964630 43 H 6.654009 5.950348 7.440820 14.657828 6.873055 44 H 3.262284 3.969338 4.037274 10.875529 4.124864 45 H 2.521353 4.195804 2.736930 9.113762 3.755214 46 H 5.644401 6.908400 3.002438 9.651975 6.641789 47 H 6.655787 7.875218 3.486597 10.576268 7.731737 48 H 6.075149 6.861188 4.184992 11.331907 6.939177 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345456 1.553560 0.000000 14 C 4.760685 2.549378 1.563860 0.000000 15 C 5.838839 3.921351 2.560203 1.535514 0.000000 16 C 5.442697 2.967957 2.521246 1.506466 2.487531 17 C 7.220320 4.774721 4.810343 3.917149 4.684107 18 C 6.667100 4.355009 4.256430 3.668952 4.359847 19 C 10.327590 8.891813 8.889468 8.909644 9.277428 20 C 7.370526 5.318430 5.261457 4.931489 5.495307 21 C 8.339229 6.338329 6.492125 6.137619 6.787285 22 C 9.209737 7.409945 7.554232 7.334113 7.902722 23 C 9.212858 7.603426 7.588079 7.528293 7.942806 24 C 8.345528 6.779613 6.570053 6.589330 6.879474 25 C 7.381602 5.594364 5.322433 5.229925 5.568373 26 C 3.218260 2.512376 1.526219 2.538084 3.003633 27 C 3.604318 3.567583 2.533093 3.629268 3.682435 28 C 4.236478 4.702375 3.806423 4.779018 4.685250 29 C 4.540023 5.064190 4.350954 5.133800 5.126505 30 C 4.234082 4.383328 3.849062 4.427637 4.659269 31 C 3.577135 3.107886 2.563009 3.125079 3.625368 32 H 3.131745 4.461319 5.201033 6.635853 7.615263 33 H 1.080481 2.855222 3.537827 4.813279 5.837738 34 H 4.371097 2.654318 1.924552 2.489225 3.077223 35 H 4.873968 2.750371 2.166518 1.092136 2.154568 36 H 8.144402 5.732755 5.869370 4.953831 5.684020 37 H 8.577670 6.487550 6.781240 6.303486 7.067211 38 H 10.037529 8.262292 8.510637 8.263543 8.883171 39 H 8.598825 7.242886 6.914814 7.064630 7.216599 40 H 6.848920 5.128764 4.619418 4.608407 4.789673 41 H 3.910003 3.807479 2.725250 3.871177 3.833231 42 H 5.363547 6.108754 5.433806 6.185483 6.094427 43 H 4.889631 5.066410 4.698339 5.102188 5.372339 44 H 2.734618 1.090390 2.190282 2.808460 4.227282 45 H 3.309234 1.090326 2.180528 2.761527 4.198280 46 H 6.021917 4.220153 2.781451 2.169406 1.092019 47 H 6.795416 4.715574 3.510936 2.171636 1.092362 48 H 5.800457 4.242460 2.824762 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613743 5.702314 0.000000 20 C 3.596563 2.537525 1.474690 4.227705 0.000000 21 C 4.716959 3.034814 2.503555 3.719629 1.400219 22 C 5.972933 4.411656 3.775476 2.453564 2.420869 23 C 6.316495 5.202777 4.266843 1.435479 2.792227 24 C 5.538429 4.939307 3.764781 2.453883 2.420967 25 C 4.155797 3.756607 2.486834 3.720233 1.399825 26 C 3.866635 6.243161 5.748857 10.259909 6.750087 27 C 4.882331 7.241225 6.555604 10.499990 7.365004 28 C 6.138015 8.535042 7.909635 11.835978 8.746549 29 C 6.585708 8.991334 8.551654 12.881150 9.539875 30 C 5.874077 8.213812 7.955394 12.695045 9.080203 31 C 4.527637 6.847971 6.598199 11.452091 7.747495 32 H 6.810101 8.017883 7.115239 8.890667 7.194248 33 H 5.698032 7.609707 7.193098 11.233212 8.048762 34 H 2.454473 4.196852 3.177051 7.072824 3.773557 35 H 2.120030 4.267154 4.329062 9.790258 5.699078 36 H 3.489787 1.079772 2.208711 6.611321 2.939977 37 H 4.822897 2.753584 2.729186 4.584796 2.161083 38 H 6.859610 5.077237 4.648684 2.675222 3.403700 39 H 6.179889 5.875671 4.633388 2.675751 3.403951 40 H 3.778463 4.022943 2.686423 4.593757 2.150867 41 H 4.904320 7.144038 6.284346 9.742318 6.906711 42 H 7.650922 10.059154 9.629518 13.899879 10.611806 43 H 6.517581 8.772656 8.654722 13.586565 9.854591 44 H 3.356919 5.096207 4.951628 9.788380 6.059759 45 H 2.578859 3.930245 3.508490 8.030212 4.422996 46 H 2.771845 4.806171 4.202776 8.590974 5.103262 47 H 2.697496 4.501156 4.416763 9.468422 5.611689 48 H 3.440342 5.716544 5.412662 10.250099 6.538720 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789099 2.407621 1.386129 0.000000 26 C 8.006310 9.043036 8.998965 7.905695 6.703368 27 C 8.679775 9.582247 9.339095 8.133348 7.057967 28 C 10.062975 10.965586 10.699710 9.473851 8.422844 29 C 10.818797 11.821088 11.682117 10.511754 9.379264 30 C 10.293916 11.396715 11.420311 10.344052 9.121990 31 C 8.937344 10.064545 10.148257 9.122589 7.868156 32 H 7.952040 8.385301 8.109618 7.361045 6.873140 33 H 9.046243 10.004213 10.065961 9.180722 8.133538 34 H 5.092801 5.979288 5.819171 4.710000 3.527843 35 H 6.793349 8.061475 8.385841 7.534764 6.162480 36 H 2.942577 4.261897 5.272324 5.281332 4.281174 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083569 41 H 8.240187 9.027737 8.652640 7.394146 6.420592 42 H 11.896818 12.887977 12.721024 11.531029 10.420449 43 H 11.021267 12.176234 12.283214 11.253323 9.998533 44 H 6.997114 8.149449 8.469827 7.717772 6.493592 45 H 5.341382 6.428993 6.724713 6.024224 4.851304 46 H 6.461991 7.449126 7.319543 6.159827 4.928350 47 H 6.817017 7.974530 8.117420 7.144883 5.828555 48 H 7.844306 8.946470 8.938421 7.825020 6.542908 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561923 5.495502 6.274116 7.041939 7.094930 33 H 3.048141 3.539581 3.914437 3.897679 3.446137 34 H 3.196837 3.609068 4.993440 5.876959 5.635022 35 H 2.758249 4.039954 4.998496 5.055458 4.099252 36 H 7.296792 8.316403 9.605174 10.031075 9.209060 37 H 8.304761 9.118910 10.487691 11.129102 10.479900 38 H 10.014354 10.598368 11.982572 12.807926 12.337831 39 H 8.132908 8.176163 9.463676 10.594411 10.568310 40 H 5.898916 6.138731 7.481911 8.487268 8.321026 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751991 3.992010 4.927439 4.986594 4.058082 45 H 3.461333 4.469251 5.690133 6.121479 5.430692 46 H 3.332369 3.678451 4.770897 5.476435 5.248626 47 H 4.010330 4.743110 5.666996 5.990325 5.425994 48 H 2.668836 3.205870 3.956868 4.271317 3.876158 31 32 33 34 35 31 C 0.000000 32 H 6.402687 0.000000 33 H 2.984570 4.162574 0.000000 34 H 4.434894 5.021169 4.936255 0.000000 35 H 2.823616 7.125726 4.719638 3.491901 0.000000 36 H 7.845586 8.831642 8.538824 5.237016 5.212244 37 H 9.101213 8.409840 9.218391 5.623266 6.806147 38 H 10.991047 9.131622 10.836216 7.000006 8.928292 39 H 9.423263 7.409049 9.460386 4.996441 8.072329 40 H 7.125169 6.520602 7.560813 2.753176 5.623835 41 H 3.366997 5.156421 4.121503 3.169297 4.522480 42 H 3.386794 7.800794 4.659709 6.930345 6.062782 43 H 2.135572 7.887665 3.963406 6.556608 4.571930 44 H 2.820929 5.160791 2.697731 3.633226 2.563466 45 H 4.113565 4.604312 3.797371 2.539279 3.069950 46 H 4.259117 7.388521 6.178326 2.649082 3.061377 47 H 4.433049 8.585719 6.758486 3.890608 2.512757 48 H 3.077185 7.833865 5.640296 3.743944 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291716 4.957230 4.303252 0.000000 40 H 4.747339 4.297982 4.956500 2.472230 0.000000 41 H 8.219775 8.790841 10.066171 7.334460 5.456641 42 H 11.095007 12.212176 13.879313 11.572942 9.508762 43 H 9.718832 11.123527 13.085566 11.530000 9.239124 44 H 5.986359 7.000433 8.945709 8.242430 6.075863 45 H 4.835821 5.446894 7.241063 6.598849 4.560838 46 H 5.817042 6.899471 8.476112 6.381094 4.040953 47 H 5.393126 7.007477 8.908421 7.555917 5.157716 48 H 6.714357 8.125951 9.937005 8.086135 5.700470 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474772 5.983516 4.537928 0.000000 45 H 4.538611 7.176634 6.087117 1.772036 0.000000 46 H 3.518025 6.436378 6.083102 4.762111 4.410770 47 H 4.911943 6.909855 6.006490 4.907691 4.852657 48 H 3.563800 5.172615 4.574440 4.424439 4.755956 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729769 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 3126.4896884467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472328166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1400 615. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2803 2684. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000214 0.000001935 0.000001066 2 9 0.000000354 0.000001810 0.000001239 3 9 -0.000001491 -0.000000400 -0.000000599 4 8 -0.000000635 -0.000000290 -0.000000195 5 7 0.000001519 -0.000000463 0.000000214 6 7 0.000001675 -0.000001266 -0.000000318 7 7 0.000001907 -0.000001236 -0.000000246 8 7 -0.000000581 0.000000431 -0.000000049 9 7 -0.000000196 -0.000003146 -0.000002032 10 6 0.000002074 -0.000001822 -0.000000606 11 6 0.000001799 -0.000000306 -0.000000054 12 6 0.000000929 0.000000421 0.000000407 13 6 0.000000052 0.000000083 0.000000296 14 6 -0.000000709 0.000001463 0.000000645 15 6 -0.000001679 0.000001371 0.000000351 16 6 0.000000034 0.000000948 0.000000944 17 6 -0.000000177 0.000001174 0.000000919 18 6 0.000000286 0.000000478 -0.000000210 19 6 0.000000138 -0.000002544 -0.000001332 20 6 0.000000151 -0.000000536 -0.000000313 21 6 0.000000391 -0.000000555 0.000000061 22 6 0.000000325 -0.000001188 -0.000000486 23 6 -0.000000071 -0.000001728 -0.000001254 24 6 -0.000000562 -0.000001646 -0.000001235 25 6 -0.000000806 -0.000000887 -0.000000866 26 6 -0.000000482 0.000000521 0.000000335 27 6 -0.000000889 -0.000000064 -0.000000206 28 6 -0.000001041 0.000000208 -0.000000349 29 6 -0.000000655 0.000000772 0.000000400 30 6 -0.000000325 0.000001348 0.000000815 31 6 -0.000000009 0.000001387 0.000000671 32 1 0.000002278 -0.000002410 -0.000000911 33 1 0.000001649 0.000000006 0.000000441 34 1 -0.000000274 -0.000000324 -0.000000478 35 1 -0.000000188 0.000001716 0.000001057 36 1 0.000000389 0.000001412 0.000001099 37 1 0.000000815 0.000000112 0.000000251 38 1 0.000000835 -0.000001205 -0.000000544 39 1 -0.000000929 -0.000002187 -0.000001636 40 1 -0.000000972 -0.000000864 -0.000000804 41 1 -0.000001018 -0.000000589 -0.000000588 42 1 -0.000000955 0.000000847 0.000000330 43 1 -0.000000063 0.000001900 0.000001182 44 1 0.000001376 0.000000878 0.000000884 45 1 0.000001201 0.000000217 0.000000452 46 1 -0.000001914 0.000000776 0.000000053 47 1 -0.000001912 0.000001919 0.000000681 48 1 -0.000001860 0.000001521 0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000362 RMS 0.000000094 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 DE= -1.16D-10 DEPred=-8.76D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00092 0.00231 0.00293 0.00447 0.00668 Eigenvalues --- 0.00767 0.00995 0.01179 0.01372 0.01404 Eigenvalues --- 0.01563 0.01616 0.01766 0.01824 0.01898 Eigenvalues --- 0.01968 0.02029 0.02067 0.02104 0.02158 Eigenvalues --- 0.02205 0.02263 0.02293 0.02350 0.02409 Eigenvalues --- 0.02503 0.02540 0.02678 0.02750 0.03153 Eigenvalues --- 0.03484 0.03662 0.03757 0.03964 0.04057 Eigenvalues --- 0.04547 0.04887 0.04968 0.05265 0.05409 Eigenvalues --- 0.05530 0.05801 0.06077 0.06686 0.06979 Eigenvalues --- 0.07933 0.08332 0.08782 0.09690 0.10064 Eigenvalues --- 0.11271 0.12046 0.12701 0.13517 0.13855 Eigenvalues --- 0.14114 0.14360 0.14748 0.15059 0.15121 Eigenvalues --- 0.15224 0.15542 0.15629 0.15840 0.16008 Eigenvalues --- 0.16325 0.16717 0.17817 0.18236 0.19314 Eigenvalues --- 0.20093 0.20181 0.20723 0.21469 0.21841 Eigenvalues --- 0.22078 0.22564 0.22842 0.23261 0.23490 Eigenvalues --- 0.24113 0.24437 0.24995 0.26326 0.26548 Eigenvalues --- 0.27948 0.28151 0.28711 0.29715 0.30068 Eigenvalues --- 0.30998 0.31435 0.32025 0.32514 0.33367 Eigenvalues --- 0.33601 0.33838 0.34431 0.34526 0.34567 Eigenvalues --- 0.34893 0.35228 0.35377 0.35405 0.35585 Eigenvalues --- 0.35642 0.35814 0.36097 0.36233 0.36367 Eigenvalues --- 0.36629 0.36963 0.37407 0.38533 0.39530 Eigenvalues --- 0.40170 0.41184 0.42132 0.42812 0.43500 Eigenvalues --- 0.43912 0.44899 0.44972 0.45664 0.46358 Eigenvalues --- 0.47207 0.47761 0.48037 0.49091 0.49892 Eigenvalues --- 0.49984 0.51771 0.52731 0.53590 0.59046 Eigenvalues --- 0.59946 0.62913 1.25977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 248 247 246 245 244 RFO step: Lambda=-5.88645197D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.18550 0.24805 0.08160 0.41123 0.07362 Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 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-3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.635774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927238 6.676611 2 9 0 -2.008219 10.811967 2.835797 3 9 0 2.410637 9.471193 -0.001273 4 8 0 1.072972 8.393578 4.469782 5 7 0 1.117565 11.168656 5.085051 6 7 0 2.150457 10.905436 5.917307 7 7 0 2.702085 12.547899 4.464178 8 7 0 -0.511187 7.358220 6.486004 9 7 0 3.789607 4.282768 11.979359 10 6 0 3.071526 11.757060 5.506373 11 6 0 1.466684 12.143153 4.227422 12 6 0 -0.104990 10.395907 5.144849 13 6 0 -0.064653 9.168950 4.192747 14 6 0 -1.365127 8.318998 4.371654 15 6 0 -1.373255 7.103721 3.433125 16 6 0 -1.499128 7.858966 5.799889 17 6 0 -2.209191 7.235595 8.040149 18 6 0 -0.890800 7.007279 7.765121 19 6 0 2.997896 4.745123 11.268987 20 6 0 0.109870 6.429482 8.681376 21 6 0 -0.108317 6.399048 10.064157 22 6 0 0.832870 5.844375 10.916444 23 6 0 2.017663 5.317001 10.389954 24 6 0 2.251534 5.349779 9.010917 25 6 0 1.300909 5.903275 8.167526 26 6 0 0.061707 9.652647 2.750730 27 6 0 1.187190 9.326283 1.996229 28 6 0 1.312088 9.800861 0.700738 29 6 0 0.351362 10.601337 0.105450 30 6 0 -0.777135 10.933128 0.846805 31 6 0 -0.900393 10.457879 2.141110 32 1 0 4.041871 11.814055 5.978974 33 1 0 0.798880 12.522194 3.467287 34 1 0 0.906310 7.948043 5.319919 35 1 0 -2.219949 8.956332 4.135337 36 1 0 -2.757674 7.021907 8.945363 37 1 0 -1.011564 6.826208 10.485615 38 1 0 0.658275 5.826269 11.986003 39 1 0 3.170412 4.941435 8.606029 40 1 0 1.475862 5.925036 7.098396 41 1 0 1.960861 8.706603 2.429082 42 1 0 0.483668 10.955180 -0.909700 43 1 0 -1.560763 11.556280 0.432867 44 1 0 -0.945937 11.045307 4.899822 45 1 0 -0.211061 10.061045 6.177044 46 1 0 -0.493682 6.482377 3.614205 47 1 0 -2.269516 6.501847 3.599613 48 1 0 -1.364710 7.426090 2.389536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903372 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649588 4.244084 4.789670 0.000000 5 N 5.471340 3.867414 5.515805 2.842816 0.000000 6 N 5.991666 5.176778 6.095436 3.092853 1.352332 7 N 7.660152 5.277504 5.430591 4.462334 2.190547 8 N 2.553210 5.243423 7.422026 2.765263 4.374349 9 N 9.348975 12.643177 13.128475 8.981793 10.103799 10 C 7.267319 5.816269 5.999678 4.047438 2.083673 11 C 6.607581 3.972861 5.090411 3.777970 1.344267 12 C 4.096400 3.021110 5.802246 2.419222 1.447535 13 C 4.035580 2.884140 4.879366 1.404329 2.488507 14 C 2.848835 2.997885 5.891217 2.441212 3.846199 15 C 3.717735 3.809339 5.631860 2.953373 5.045467 16 C 1.733372 4.214882 7.179068 2.944604 4.279267 17 C 1.718069 6.317919 9.539663 4.986084 5.938760 18 C 2.539663 6.326334 8.791316 4.078907 5.341663 19 C 8.191769 11.531976 12.235170 7.952720 9.112546 20 C 3.986147 7.606790 9.483350 4.745815 6.033968 21 C 4.704412 8.679439 10.821095 6.055628 7.003103 22 C 6.078718 9.901798 11.612050 6.936536 7.901530 23 C 6.760749 10.171906 11.197738 6.738413 7.949468 24 C 6.292542 9.279714 9.911152 5.592462 7.110390 25 C 4.975522 7.966989 8.982807 4.463953 6.104057 26 C 5.264983 2.373995 3.622695 2.358612 2.976940 27 C 6.429326 3.622536 2.346878 2.646025 3.597222 28 C 7.599620 4.074954 1.344734 4.030299 4.596835 29 C 7.843143 3.614801 2.351431 4.943917 5.070044 30 C 6.923259 2.342293 3.608099 4.795640 4.648449 31 C 5.599410 1.354713 4.065252 3.684863 3.639250 32 H 8.067321 6.891105 6.626710 4.774064 3.125253 33 H 6.766888 3.347157 4.892573 4.257416 2.133256 34 H 4.128520 4.781987 5.735684 0.974172 3.236069 35 H 2.848600 2.275305 6.230486 3.357360 4.115256 36 H 2.454012 7.228626 10.618509 6.048649 6.864038 37 H 4.432422 8.683277 11.343819 6.556843 7.249561 38 H 6.777507 10.756098 12.651127 7.953403 8.739290 39 H 7.115037 9.725067 9.756107 5.781443 7.442429 40 H 4.914908 7.361431 7.990891 3.628448 5.628276 41 H 6.571788 4.511271 2.587184 2.247396 3.718470 42 H 8.877325 4.500973 2.596279 5.987312 6.031951 43 H 7.362420 2.555052 4.506449 5.765061 5.382054 44 H 4.131499 2.333043 6.145336 3.360446 2.075467 45 H 3.541353 3.867505 6.737420 2.709969 2.045605 46 H 4.208552 4.652428 5.517225 2.615168 5.169208 47 H 3.467406 4.385069 6.609632 3.938028 5.954658 48 H 4.613142 3.475258 4.914434 3.347498 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471075 6.430060 0.000000 9 N 9.126610 11.223771 7.624446 0.000000 10 C 1.320036 1.359443 5.757196 9.913638 0.000000 11 C 2.203451 1.321396 5.648783 11.281584 2.088133 12 C 2.437900 3.601951 3.345331 9.962373 3.474721 13 C 3.300940 4.375593 2.955869 9.968019 4.273119 14 C 4.630123 5.868081 2.474426 10.036912 5.726407 15 C 5.748109 6.878266 3.182452 10.375502 6.760769 16 C 4.755444 6.435869 1.302892 8.885142 6.014330 17 C 6.081178 8.070239 2.305129 7.760292 7.399299 18 C 5.278190 7.382649 1.379639 6.862140 6.585012 19 C 8.204151 10.357425 6.482196 1.159830 9.076365 20 C 5.642539 7.870156 2.463315 5.387535 6.872782 21 C 6.527325 8.778753 3.726325 4.831195 7.719656 22 C 7.234760 9.490149 4.871038 3.508660 8.321075 23 C 7.159107 9.373854 5.079615 2.595309 8.150727 24 C 6.359714 8.525770 4.247546 3.509391 7.348977 25 C 5.550391 7.734928 2.868462 4.832155 6.669604 26 C 3.994943 4.276679 4.420959 11.309307 4.591420 27 C 4.335489 4.331800 5.188048 11.483575 4.666960 28 C 5.397734 4.862282 6.539123 12.798231 5.478728 29 C 6.091544 5.321045 7.209249 13.882923 6.156701 30 C 5.855045 5.272366 6.682159 13.748314 6.099395 31 C 4.875208 4.768928 5.351399 12.526740 5.365538 32 H 2.099246 2.151316 6.390765 9.632680 1.080819 33 H 3.231604 2.148637 6.123361 12.218344 3.147732 34 H 3.263579 5.011564 1.927938 8.129930 4.385377 35 H 5.106356 6.101959 3.316544 10.930948 6.141947 36 H 6.952746 8.968087 3.347873 7.718477 8.260018 37 H 6.892599 9.098716 4.065747 5.634855 8.110349 38 H 8.053175 10.292488 5.827907 3.491085 9.109537 39 H 6.621091 8.673670 4.887691 3.492363 7.488016 40 H 5.162794 7.232223 2.525353 5.645728 6.252454 41 H 4.127775 4.409828 4.938398 10.682809 4.473095 42 H 7.027708 6.027992 8.283979 14.885501 6.964626 43 H 6.654009 5.950349 7.440819 14.657827 6.873054 44 H 3.262284 3.969337 4.037275 10.875529 4.124864 45 H 2.521355 4.195804 2.736932 9.113763 3.755215 46 H 5.644396 6.908396 3.002438 9.651976 6.641783 47 H 6.655785 7.875217 3.486595 10.576266 7.731735 48 H 6.075148 6.861187 4.184992 11.331908 6.939176 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345456 1.553560 0.000000 14 C 4.760684 2.549378 1.563860 0.000000 15 C 5.838839 3.921350 2.560203 1.535514 0.000000 16 C 5.442697 2.967957 2.521246 1.506466 2.487531 17 C 7.220323 4.774724 4.810343 3.917150 4.684107 18 C 6.667101 4.355011 4.256430 3.668952 4.359846 19 C 10.327589 8.891812 8.889467 8.909644 9.277429 20 C 7.370528 5.318431 5.261457 4.931490 5.495307 21 C 8.339235 6.338335 6.492128 6.137619 6.787284 22 C 9.209741 7.409948 7.554234 7.334114 7.902722 23 C 9.212856 7.603425 7.588078 7.528293 7.942806 24 C 8.345522 6.779609 6.570049 6.589329 6.879475 25 C 7.381597 5.594361 5.322430 5.229925 5.568374 26 C 3.218261 2.512376 1.526219 2.538084 3.003632 27 C 3.604317 3.567581 2.533092 3.629268 3.682435 28 C 4.236476 4.702373 3.806423 4.779019 4.685250 29 C 4.540022 5.064189 4.350954 5.133800 5.126504 30 C 4.234082 4.383328 3.849062 4.427636 4.659266 31 C 3.577136 3.107886 2.563009 3.125078 3.625366 32 H 3.131745 4.461319 5.201031 6.635851 7.615260 33 H 1.080481 2.855222 3.537828 4.813279 5.837738 34 H 4.371100 2.654321 1.924552 2.489225 3.077222 35 H 4.873968 2.750371 2.166518 1.092136 2.154568 36 H 8.144405 5.732758 5.869371 4.953832 5.684020 37 H 8.577680 6.487558 6.781244 6.303487 7.067210 38 H 10.037536 8.262297 8.510639 8.263544 8.883171 39 H 8.598815 7.242879 6.914809 7.064629 7.216601 40 H 6.848909 5.128756 4.619412 4.608406 4.789675 41 H 3.910001 3.807477 2.725250 3.871178 3.833231 42 H 5.363546 6.108754 5.433805 6.185483 6.094426 43 H 4.889632 5.066411 4.698339 5.102187 5.372335 44 H 2.734617 1.090390 2.190282 2.808459 4.227281 45 H 3.309234 1.090326 2.180529 2.761527 4.198280 46 H 6.021914 4.220151 2.781447 2.169406 1.092019 47 H 6.795416 4.715574 3.510936 2.171637 1.092362 48 H 5.800457 4.242459 2.824762 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613743 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227705 0.000000 21 C 4.716959 3.034813 2.503556 3.719629 1.400220 22 C 5.972933 4.411655 3.775477 2.453564 2.420869 23 C 6.316495 5.202777 4.266843 1.435479 2.792227 24 C 5.538428 4.939307 3.764781 2.453884 2.420967 25 C 4.155796 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243162 5.748857 10.259908 6.750087 27 C 4.882330 7.241225 6.555603 10.499987 7.365003 28 C 6.138015 8.535042 7.909634 11.835976 8.746548 29 C 6.585708 8.991335 8.551654 12.881147 9.539875 30 C 5.874077 8.213813 7.955394 12.695043 9.080203 31 C 4.527637 6.847972 6.598199 11.452090 7.747496 32 H 6.810100 8.017886 7.115241 8.890665 7.194250 33 H 5.698032 7.609709 7.193099 11.233211 8.048763 34 H 2.454473 4.196853 3.177051 7.072823 3.773557 35 H 2.120030 4.267154 4.329061 9.790257 5.699078 36 H 3.489787 1.079773 2.208711 6.611320 2.939977 37 H 4.822897 2.753582 2.729186 4.584796 2.161083 38 H 6.859610 5.077236 4.648684 2.675222 3.403700 39 H 6.179888 5.875672 4.633388 2.675751 3.403951 40 H 3.778462 4.022944 2.686422 4.593757 2.150866 41 H 4.904320 7.144037 6.284344 9.742314 6.906709 42 H 7.650922 10.059155 9.629517 13.899877 10.611805 43 H 6.517580 8.772657 8.654722 13.586564 9.854591 44 H 3.356920 5.096211 4.951630 9.788381 6.059762 45 H 2.578860 3.930248 3.508492 8.030212 4.422999 46 H 2.771846 4.806172 4.202776 8.590975 5.103263 47 H 2.697495 4.501154 4.416760 9.468421 5.611686 48 H 3.440342 5.716543 5.412661 10.250100 6.538720 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006312 9.043037 8.998963 7.905692 6.703365 27 C 8.679776 9.582247 9.339093 8.133343 7.057962 28 C 10.062977 10.965586 10.699707 9.473846 8.422840 29 C 10.818798 11.821089 11.682115 10.511749 9.379260 30 C 10.293919 11.396716 11.420309 10.344048 9.121986 31 C 8.937347 10.064547 10.148256 9.122586 7.868153 32 H 7.952049 8.385307 8.109616 7.361035 6.873132 33 H 9.046249 10.004217 10.065960 9.180717 8.133533 34 H 5.092803 5.979289 5.819170 4.709996 3.527839 35 H 6.793349 8.061475 8.385840 7.534763 6.162479 36 H 2.942575 4.261895 5.272324 5.281332 4.281175 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142503 1.083569 41 H 8.240187 9.027737 8.652636 7.394140 6.420586 42 H 11.896820 12.887977 12.721021 11.531024 10.420445 43 H 11.021270 12.176236 12.283213 11.253320 9.998529 44 H 6.997120 8.149453 8.469827 7.717769 6.493589 45 H 5.341388 6.428997 6.724714 6.024221 4.851301 46 H 6.461991 7.449126 7.319545 6.159829 4.928352 47 H 6.817013 7.974527 8.117419 7.144883 5.828555 48 H 7.844306 8.946470 8.938422 7.825022 6.542909 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561920 5.495496 6.274108 7.041934 7.094928 33 H 3.048143 3.539582 3.914438 3.897680 3.446139 34 H 3.196837 3.609066 4.993438 5.876958 5.635021 35 H 2.758250 4.039956 4.998498 5.055460 4.099253 36 H 7.296793 8.316403 9.605175 10.031077 9.209062 37 H 8.304765 9.118913 10.487694 11.129106 10.479904 38 H 10.014356 10.598369 11.982573 12.807928 12.337833 39 H 8.132902 8.176156 9.463668 10.594404 10.568304 40 H 5.898909 6.138724 7.481903 8.487261 8.321020 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908118 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751990 3.992008 4.927436 4.986592 4.058081 45 H 3.461333 4.469251 5.690132 6.121479 5.430692 46 H 3.332365 3.678448 4.770894 5.476431 5.248621 47 H 4.010330 4.743111 5.666998 5.990326 5.425994 48 H 2.668835 3.205872 3.956870 4.271317 3.876155 31 32 33 34 35 31 C 0.000000 32 H 6.402685 0.000000 33 H 2.984572 4.162574 0.000000 34 H 4.434894 5.021169 4.936258 0.000000 35 H 2.823617 7.125725 4.719638 3.491902 0.000000 36 H 7.845588 8.831645 8.538826 5.237017 5.212245 37 H 9.101217 8.409853 9.218399 5.623270 6.806148 38 H 10.991049 9.131631 10.836221 7.000008 8.928293 39 H 9.423257 7.409032 9.460377 4.996435 8.072327 40 H 7.125163 6.520587 7.560804 2.753167 5.623833 41 H 3.366997 5.156412 4.121504 3.169295 4.522482 42 H 3.386794 7.800788 4.659711 6.930343 6.062783 43 H 2.135572 7.887665 3.963409 6.556608 4.571930 44 H 2.820929 5.160792 2.697728 3.633228 2.563466 45 H 4.113566 4.604314 3.797370 2.539283 3.069949 46 H 4.259112 7.388515 6.178324 2.649079 3.061377 47 H 4.433049 8.585716 6.758487 3.890606 2.512759 48 H 3.077182 7.833863 5.640296 3.743944 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726918 2.457520 0.000000 39 H 6.291718 4.957230 4.303252 0.000000 40 H 4.747340 4.297982 4.956500 2.472231 0.000000 41 H 8.219774 8.790843 10.066171 7.334452 5.456633 42 H 11.095008 12.212180 13.879314 11.572935 9.508755 43 H 9.718834 11.123531 13.085569 11.529994 9.239118 44 H 5.986363 7.000442 8.945715 8.242424 6.075856 45 H 4.835823 5.446903 7.241068 6.598843 4.560831 46 H 5.817044 6.899471 8.476112 6.381097 4.040956 47 H 5.393125 7.007472 8.908417 7.555918 5.157718 48 H 6.714356 8.125950 9.937005 8.086138 5.700472 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474770 5.983514 4.537928 0.000000 45 H 4.538610 7.176634 6.087117 1.772036 0.000000 46 H 3.518022 6.436373 6.083097 4.762108 4.410769 47 H 4.911943 6.909856 6.006489 4.907692 4.852657 48 H 3.563804 5.172615 4.574436 4.424437 4.755956 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 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 3126.4898976859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4474420468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3657 3597. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2211 1158. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 0.000001866 0.000001128 2 9 0.000000433 0.000001838 0.000001236 3 9 -0.000001460 -0.000000477 -0.000000679 4 8 -0.000000432 -0.000000338 -0.000000251 5 7 0.000001446 -0.000000487 0.000000145 6 7 0.000001494 -0.000001046 -0.000000491 7 7 0.000002406 -0.000001284 -0.000000257 8 7 -0.000000193 0.000000303 0.000000175 9 7 -0.000000028 -0.000003147 -0.000001890 10 6 0.000002119 -0.000001605 -0.000000512 11 6 0.000001554 -0.000000657 0.000000185 12 6 0.000000912 0.000000409 0.000000433 13 6 -0.000000162 0.000000233 0.000000170 14 6 -0.000000506 0.000001243 0.000000651 15 6 -0.000001643 0.000001356 0.000000444 16 6 -0.000000517 0.000001070 0.000000552 17 6 0.000000169 0.000001260 0.000000748 18 6 -0.000000078 0.000000366 0.000000417 19 6 -0.000000238 -0.000002412 -0.000001714 20 6 0.000000015 -0.000000364 -0.000000293 21 6 0.000000383 -0.000000316 -0.000000110 22 6 0.000000604 -0.000001133 -0.000000549 23 6 -0.000000106 -0.000001891 -0.000001027 24 6 -0.000000520 -0.000001753 -0.000001185 25 6 -0.000000643 -0.000001009 -0.000000818 26 6 -0.000000491 0.000000574 0.000000323 27 6 -0.000000769 0.000000000 -0.000000233 28 6 -0.000001087 0.000000153 -0.000000182 29 6 -0.000000734 0.000000745 0.000000287 30 6 -0.000000316 0.000001412 0.000000799 31 6 -0.000000084 0.000001292 0.000000775 32 1 0.000002269 -0.000002362 -0.000000912 33 1 0.000001654 0.000000014 0.000000400 34 1 -0.000000386 -0.000000280 -0.000000326 35 1 -0.000000211 0.000001803 0.000001041 36 1 0.000000422 0.000001415 0.000000915 37 1 0.000000925 0.000000055 0.000000232 38 1 0.000000830 -0.000001183 -0.000000528 39 1 -0.000001019 -0.000002227 -0.000001646 40 1 -0.000000990 -0.000000969 -0.000000817 41 1 -0.000001039 -0.000000555 -0.000000620 42 1 -0.000000953 0.000000887 0.000000314 43 1 -0.000000045 0.000001923 0.000001164 44 1 0.000001379 0.000000876 0.000000904 45 1 0.000001237 0.000000205 0.000000416 46 1 -0.000001960 0.000000762 0.000000018 47 1 -0.000001954 0.000001929 0.000000696 48 1 -0.000001856 0.000001508 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000335 RMS 0.000000062 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 DE= 4.37D-11 DEPred=-8.64D-12 R=-5.06D+00 Trust test=-5.06D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00178 0.00352 0.00412 0.00506 0.00704 Eigenvalues --- 0.00874 0.00999 0.01232 0.01341 0.01537 Eigenvalues --- 0.01581 0.01705 0.01784 0.01874 0.01941 Eigenvalues --- 0.01963 0.01997 0.02087 0.02125 0.02183 Eigenvalues --- 0.02219 0.02239 0.02297 0.02387 0.02435 Eigenvalues --- 0.02487 0.02703 0.02876 0.03053 0.03106 Eigenvalues --- 0.03342 0.03586 0.03943 0.04162 0.04605 Eigenvalues --- 0.04665 0.04962 0.05240 0.05299 0.05442 Eigenvalues --- 0.05594 0.05907 0.06457 0.07189 0.07483 Eigenvalues --- 0.08330 0.08632 0.09967 0.10160 0.10736 Eigenvalues --- 0.11111 0.11837 0.12829 0.13181 0.13581 Eigenvalues --- 0.14292 0.14477 0.14786 0.14807 0.15112 Eigenvalues --- 0.15227 0.15397 0.15661 0.15774 0.15921 Eigenvalues --- 0.16282 0.17372 0.18093 0.18485 0.18993 Eigenvalues --- 0.19617 0.20161 0.20963 0.21421 0.21772 Eigenvalues --- 0.22288 0.22644 0.22848 0.22966 0.23145 Eigenvalues --- 0.24018 0.24402 0.25299 0.25680 0.26253 Eigenvalues --- 0.27377 0.28103 0.28618 0.29239 0.29806 Eigenvalues --- 0.30854 0.31143 0.32245 0.33078 0.33516 Eigenvalues --- 0.33714 0.34075 0.34134 0.34413 0.34486 Eigenvalues --- 0.34816 0.34906 0.35152 0.35437 0.35599 Eigenvalues --- 0.35656 0.35768 0.36005 0.36356 0.36407 Eigenvalues --- 0.36794 0.36872 0.37629 0.38287 0.39604 Eigenvalues --- 0.40844 0.41293 0.42236 0.42749 0.43224 Eigenvalues --- 0.43587 0.44240 0.45568 0.46185 0.46921 Eigenvalues --- 0.47526 0.48012 0.48429 0.48723 0.49803 Eigenvalues --- 0.50258 0.50746 0.52507 0.53177 0.57771 Eigenvalues --- 0.61364 0.63691 1.26646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 249 248 247 246 245 RFO step: Lambda=-2.00318701D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24338 0.19488 0.19140 0.05689 0.31345 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.433643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927241 6.676612 2 9 0 -2.008219 10.811966 2.835796 3 9 0 2.410638 9.471194 -0.001273 4 8 0 1.072972 8.393578 4.469782 5 7 0 1.117563 11.168657 5.085051 6 7 0 2.150455 10.905439 5.917308 7 7 0 2.702084 12.547900 4.464179 8 7 0 -0.511187 7.358220 6.486005 9 7 0 3.789607 4.282764 11.979356 10 6 0 3.071523 11.757062 5.506375 11 6 0 1.466683 12.143153 4.227422 12 6 0 -0.104992 10.395907 5.144848 13 6 0 -0.064653 9.168949 4.192746 14 6 0 -1.365127 8.318997 4.371654 15 6 0 -1.373254 7.103719 3.433126 16 6 0 -1.499128 7.858966 5.799889 17 6 0 -2.209190 7.235600 8.040151 18 6 0 -0.890800 7.007281 7.765122 19 6 0 2.997896 4.745119 11.268985 20 6 0 0.109870 6.429483 8.681377 21 6 0 -0.108316 6.399048 10.064158 22 6 0 0.832872 5.844374 10.916444 23 6 0 2.017664 5.316998 10.389953 24 6 0 2.251533 5.349777 9.010916 25 6 0 1.300908 5.903275 8.167526 26 6 0 0.061707 9.652646 2.750729 27 6 0 1.187190 9.326283 1.996228 28 6 0 1.312089 9.800862 0.700738 29 6 0 0.351363 10.601337 0.105449 30 6 0 -0.777134 10.933127 0.846804 31 6 0 -0.900393 10.457878 2.141109 32 1 0 4.041868 11.814057 5.978977 33 1 0 0.798879 12.522192 3.467285 34 1 0 0.906312 7.948045 5.319920 35 1 0 -2.219948 8.956331 4.135336 36 1 0 -2.757674 7.021914 8.945365 37 1 0 -1.011562 6.826209 10.485617 38 1 0 0.658278 5.826267 11.986003 39 1 0 3.170410 4.941433 8.606027 40 1 0 1.475860 5.925035 7.098396 41 1 0 1.960861 8.706603 2.429081 42 1 0 0.483670 10.955181 -0.909700 43 1 0 -1.560762 11.556280 0.432865 44 1 0 -0.945939 11.045306 4.899822 45 1 0 -0.211062 10.061045 6.177043 46 1 0 -0.493683 6.482374 3.614209 47 1 0 -2.269517 6.501847 3.599613 48 1 0 -1.364705 7.426087 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903372 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649587 4.244084 4.789670 0.000000 5 N 5.471337 3.867414 5.515806 2.842817 0.000000 6 N 5.991662 5.176777 6.095437 3.092854 1.352332 7 N 7.660149 5.277504 5.430591 4.462334 2.190548 8 N 2.553210 5.243424 7.422028 2.765264 4.374349 9 N 9.348976 12.643179 13.128474 8.981793 10.103801 10 C 7.267316 5.816269 5.999679 4.047438 2.083674 11 C 6.607577 3.972861 5.090410 3.777970 1.344267 12 C 4.096397 3.021110 5.802246 2.419222 1.447535 13 C 4.035579 2.884141 4.879366 1.404329 2.488508 14 C 2.848835 2.997886 5.891218 2.441212 3.846198 15 C 3.717735 3.809341 5.631862 2.953373 5.045468 16 C 1.733372 4.214882 7.179069 2.944604 4.279266 17 C 1.718069 6.317918 9.539664 4.986084 5.938757 18 C 2.539663 6.326335 8.791317 4.078908 5.341662 19 C 8.191770 11.531977 12.235169 7.952720 9.112548 20 C 3.986147 7.606792 9.483351 4.745816 6.033968 21 C 4.704414 8.679441 10.821096 6.055629 7.003103 22 C 6.078720 9.901800 11.612050 6.936537 7.901531 23 C 6.760750 10.171907 11.197738 6.738413 7.949470 24 C 6.292542 9.279715 9.911152 5.592462 7.110391 25 C 4.975522 7.966989 8.982807 4.463953 6.104057 26 C 5.264982 2.373995 3.622695 2.358612 2.976941 27 C 6.429326 3.622536 2.346878 2.646025 3.597223 28 C 7.599620 4.074954 1.344734 4.030299 4.596836 29 C 7.843143 3.614801 2.351431 4.943917 5.070044 30 C 6.923258 2.342293 3.608099 4.795640 4.648449 31 C 5.599409 1.354713 4.065252 3.684864 3.639250 32 H 8.067317 6.891105 6.626712 4.774064 3.125253 33 H 6.766886 3.347156 4.892571 4.257415 2.133256 34 H 4.128521 4.781988 5.735685 0.974172 3.236068 35 H 2.848600 2.275306 6.230486 3.357360 4.115255 36 H 2.454012 7.228625 10.618510 6.048649 6.864034 37 H 4.432424 8.683280 11.343820 6.556844 7.249562 38 H 6.777509 10.756100 12.651128 7.953404 8.739291 39 H 7.115037 9.725067 9.756105 5.781443 7.442431 40 H 4.914906 7.361431 7.990892 3.628448 5.628277 41 H 6.571788 4.511271 2.587184 2.247396 3.718472 42 H 8.877325 4.500973 2.596279 5.987313 6.031951 43 H 7.362420 2.555053 4.506449 5.765061 5.382054 44 H 4.131495 2.333043 6.145337 3.360446 2.075467 45 H 3.541349 3.867505 6.737420 2.709969 2.045604 46 H 4.208551 4.652431 5.517231 2.615170 5.169210 47 H 3.467408 4.385068 6.609633 3.938029 5.954658 48 H 4.613144 3.475261 4.914434 3.347496 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471075 6.430060 0.000000 9 N 9.126613 11.223773 7.624446 0.000000 10 C 1.320036 1.359443 5.757196 9.913640 0.000000 11 C 2.203451 1.321397 5.648783 11.281586 2.088133 12 C 2.437900 3.601952 3.345331 9.962375 3.474722 13 C 3.300941 4.375593 2.955870 9.968020 4.273119 14 C 4.630123 5.868081 2.474426 10.036912 5.726407 15 C 5.748109 6.878267 3.182452 10.375499 6.760770 16 C 4.755443 6.435868 1.302892 8.885142 6.014329 17 C 6.081174 8.070236 2.305129 7.760294 7.399295 18 C 5.278189 7.382648 1.379640 6.862141 6.585010 19 C 8.204153 10.357426 6.482196 1.159830 9.076366 20 C 5.642538 7.870156 2.463315 5.387536 6.872781 21 C 6.527324 8.778752 3.726325 4.831195 7.719655 22 C 7.234761 9.490150 4.871039 3.508660 8.321075 23 C 7.159109 9.373855 5.079614 2.595309 8.150728 24 C 6.359717 8.525772 4.247545 3.509392 7.348978 25 C 5.550392 7.734928 2.868461 4.832156 6.669604 26 C 3.994945 4.276680 4.420960 11.309308 4.591421 27 C 4.335491 4.331801 5.188049 11.483575 4.666962 28 C 5.397736 4.862282 6.539124 12.798231 5.478729 29 C 6.091545 5.321045 7.209251 13.882924 6.156701 30 C 5.855045 5.272366 6.682161 13.748315 6.099396 31 C 4.875209 4.768928 5.351400 12.526741 5.365539 32 H 2.099246 2.151316 6.390765 9.632682 1.080819 33 H 3.231603 2.148637 6.123361 12.218346 3.147733 34 H 3.263578 5.011562 1.927939 8.129930 4.385375 35 H 5.106355 6.101959 3.316544 10.930948 6.141947 36 H 6.952741 8.968082 3.347873 7.718480 8.260013 37 H 6.892598 9.098716 4.065748 5.634855 8.110348 38 H 8.053175 10.292489 5.827908 3.491085 9.109537 39 H 6.621094 8.673671 4.887690 3.492364 7.488018 40 H 5.162796 7.232224 2.525351 5.645729 6.252456 41 H 4.127778 4.409829 4.938399 10.682809 4.473098 42 H 7.027709 6.027992 8.283980 14.885501 6.964626 43 H 6.654009 5.950349 7.440820 14.657828 6.873055 44 H 3.262283 3.969337 4.037275 10.875531 4.124864 45 H 2.521354 4.195804 2.736932 9.113765 3.755215 46 H 5.644398 6.908399 3.002436 9.651971 6.641786 47 H 6.655786 7.875217 3.486596 10.576266 7.731736 48 H 6.075147 6.861187 4.184991 11.331904 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345456 1.553561 0.000000 14 C 4.760684 2.549377 1.563860 0.000000 15 C 5.838839 3.921350 2.560202 1.535514 0.000000 16 C 5.442696 2.967956 2.521246 1.506466 2.487531 17 C 7.220319 4.774721 4.810343 3.917150 4.684107 18 C 6.667100 4.355010 4.256430 3.668952 4.359846 19 C 10.327590 8.891814 8.889467 8.909643 9.277426 20 C 7.370528 5.318432 5.261458 4.931490 5.495306 21 C 8.339236 6.338336 6.492129 6.137620 6.787284 22 C 9.209742 7.409950 7.554235 7.334115 7.902721 23 C 9.212858 7.603427 7.588079 7.528293 7.942804 24 C 8.345523 6.779610 6.570049 6.589328 6.879472 25 C 7.381597 5.594361 5.322430 5.229924 5.568371 26 C 3.218261 2.512376 1.526219 2.538084 3.003632 27 C 3.604317 3.567582 2.533092 3.629268 3.682436 28 C 4.236476 4.702373 3.806423 4.779020 4.685252 29 C 4.540021 5.064189 4.350954 5.133801 5.126507 30 C 4.234082 4.383328 3.849062 4.427637 4.659269 31 C 3.577136 3.107886 2.563009 3.125079 3.625367 32 H 3.131745 4.461319 5.201032 6.635851 7.615260 33 H 1.080481 2.855222 3.537827 4.813279 5.837738 34 H 4.371098 2.654320 1.924552 2.489226 3.077223 35 H 4.873968 2.750370 2.166518 1.092136 2.154568 36 H 8.144400 5.732755 5.869370 4.953831 5.684021 37 H 8.577680 6.487559 6.781245 6.303489 7.067211 38 H 10.037537 8.262299 8.510640 8.263545 8.883170 39 H 8.598816 7.242879 6.914808 7.064627 7.216597 40 H 6.848909 5.128756 4.619411 4.608403 4.789672 41 H 3.910002 3.807478 2.725250 3.871178 3.833232 42 H 5.363545 6.108754 5.433806 6.185484 6.094429 43 H 4.889632 5.066411 4.698339 5.102188 5.372338 44 H 2.734617 1.090390 2.190282 2.808459 4.227281 45 H 3.309234 1.090326 2.180529 2.761526 4.198279 46 H 6.021917 4.220152 2.781449 2.169406 1.092020 47 H 6.795415 4.715573 3.510935 2.171637 1.092362 48 H 5.800456 4.242458 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735003 6.613745 5.702314 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034815 2.503557 3.719629 1.400220 22 C 5.972934 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792227 24 C 5.538427 4.939308 3.764781 2.453884 2.420967 25 C 4.155795 3.756608 2.486834 3.720234 1.399825 26 C 3.866635 6.243161 5.748858 10.259908 6.750088 27 C 4.882331 7.241226 6.555604 10.499987 7.365004 28 C 6.138016 8.535042 7.909636 11.835975 8.746549 29 C 6.585709 8.991335 8.551655 12.881147 9.539876 30 C 5.874078 8.213813 7.955395 12.695044 9.080204 31 C 4.527637 6.847972 6.598200 11.452091 7.747497 32 H 6.810099 8.017882 7.115239 8.890666 7.194249 33 H 5.698031 7.609707 7.193098 11.233212 8.048763 34 H 2.454474 4.196854 3.177052 7.072823 3.773558 35 H 2.120030 4.267154 4.329062 9.790258 5.699078 36 H 3.489787 1.079773 2.208711 6.611323 2.939978 37 H 4.822899 2.753583 2.729187 4.584796 2.161083 38 H 6.859611 5.077238 4.648685 2.675222 3.403700 39 H 6.179886 5.875672 4.633387 2.675751 3.403951 40 H 3.778460 4.022944 2.686421 4.593757 2.150866 41 H 4.904320 7.144038 6.284345 9.742314 6.906710 42 H 7.650923 10.059155 9.629518 13.899877 10.611806 43 H 6.517581 8.772657 8.654723 13.586565 9.854593 44 H 3.356919 5.096207 4.951629 9.788382 6.059762 45 H 2.578858 3.930244 3.508491 8.030214 4.422999 46 H 2.771845 4.806171 4.202774 8.590970 5.103260 47 H 2.697496 4.501156 4.416763 9.468421 5.611688 48 H 3.440342 5.716544 5.412661 10.250096 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006314 9.043038 8.998964 7.905692 6.703365 27 C 8.679777 9.582248 9.339093 8.133342 7.057962 28 C 10.062978 10.965587 10.699708 9.473846 8.422840 29 C 10.818800 11.821090 11.682115 10.511749 9.379260 30 C 10.293921 11.396718 11.420310 10.344048 9.121987 31 C 8.937349 10.064548 10.148257 9.122586 7.868154 32 H 7.952047 8.385306 8.109617 7.361037 6.873133 33 H 9.046249 10.004218 10.065961 9.180718 8.133533 34 H 5.092804 5.979289 5.819170 4.709996 3.527839 35 H 6.793351 8.061477 8.385841 7.534762 6.162478 36 H 2.942577 4.261897 5.272326 5.281334 4.281176 37 H 1.084411 2.133435 3.385716 3.873291 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240188 9.027737 8.652637 7.394140 6.420587 42 H 11.896822 12.887978 12.721022 11.531024 10.420445 43 H 11.021272 12.176238 12.283214 11.253320 9.998530 44 H 6.997121 8.149454 8.469828 7.717770 6.493589 45 H 5.341389 6.428999 6.724716 6.024222 4.851301 46 H 6.461989 7.449123 7.319540 6.159824 4.928348 47 H 6.817016 7.974528 8.117419 7.144883 5.828555 48 H 7.844306 8.946469 8.938419 7.825018 6.542905 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561921 5.495498 6.274110 7.041935 7.094929 33 H 3.048143 3.539581 3.914436 3.897679 3.446138 34 H 3.196837 3.609067 4.993439 5.876959 5.635022 35 H 2.758250 4.039955 4.998498 5.055460 4.099253 36 H 7.296792 8.316403 9.605175 10.031076 9.209061 37 H 8.304767 9.118914 10.487696 11.129108 10.479907 38 H 10.014358 10.598370 11.982574 12.807929 12.337835 39 H 8.132901 8.176155 9.463667 10.594403 10.568303 40 H 5.898909 6.138724 7.481903 8.487261 8.321019 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751991 3.992009 4.927437 4.986593 4.058082 45 H 3.461333 4.469250 5.690132 6.121478 5.430692 46 H 3.332369 3.678452 4.770900 5.476437 5.248626 47 H 4.010330 4.743111 5.666999 5.990327 5.425994 48 H 2.668835 3.205871 3.956871 4.271319 3.876158 31 32 33 34 35 31 C 0.000000 32 H 6.402686 0.000000 33 H 2.984571 4.162574 0.000000 34 H 4.434894 5.021167 4.936256 0.000000 35 H 2.823617 7.125724 4.719638 3.491902 0.000000 36 H 7.845587 8.831640 8.538822 5.237018 5.212244 37 H 9.101220 8.409851 9.218400 5.623271 6.806150 38 H 10.991051 9.131630 10.836223 7.000008 8.928295 39 H 9.423257 7.409035 9.460377 4.996434 8.072326 40 H 7.125162 6.520588 7.560803 2.753167 5.623831 41 H 3.366997 5.156415 4.121504 3.169296 4.522481 42 H 3.386794 7.800789 4.659709 6.930344 6.062784 43 H 2.135572 7.887665 3.963408 6.556609 4.571931 44 H 2.820930 5.160792 2.697729 3.633228 2.563465 45 H 4.113565 4.604313 3.797370 2.539282 3.069948 46 H 4.259116 7.388518 6.178326 2.649081 3.061377 47 H 4.433049 8.585717 6.758486 3.890608 2.512758 48 H 3.077184 7.833863 5.640296 3.743943 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726920 2.457520 0.000000 39 H 6.291719 4.957230 4.303252 0.000000 40 H 4.747341 4.297981 4.956500 2.472231 0.000000 41 H 8.219775 8.790844 10.066171 7.334451 5.456633 42 H 11.095008 12.212182 13.879316 11.572934 9.508755 43 H 9.718833 11.123534 13.085571 11.529994 9.239117 44 H 5.986358 7.000443 8.945716 8.242424 6.075855 45 H 4.835819 5.446904 7.241070 6.598844 4.560830 46 H 5.817043 6.899469 8.476109 6.381091 4.040951 47 H 5.393128 7.007475 8.908419 7.555916 5.157717 48 H 6.714358 8.125951 9.937004 8.086132 5.700467 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474771 5.983515 4.537929 0.000000 45 H 4.538610 7.176634 6.087117 1.772035 0.000000 46 H 3.518026 6.436379 6.083101 4.762110 4.410769 47 H 4.911944 6.909858 6.006490 4.907691 4.852656 48 H 3.563801 5.172617 4.574439 4.424437 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 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 3126.4898087282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4473530909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 1 cycles NFock= 1 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 0.000000049 0.000001881 0.000001262 2 9 0.000000418 0.000001831 0.000001267 3 9 -0.000001556 -0.000000485 -0.000000683 4 8 -0.000000390 -0.000000226 -0.000000420 5 7 0.000001502 -0.000000253 0.000000050 6 7 0.000001807 -0.000001432 -0.000000332 7 7 0.000001896 -0.000001259 -0.000000299 8 7 -0.000000181 0.000000493 0.000000261 9 7 -0.000000139 -0.000002985 -0.000002004 10 6 0.000002067 -0.000001796 -0.000000618 11 6 0.000001816 -0.000000399 0.000000138 12 6 0.000000989 0.000000221 0.000000509 13 6 -0.000000112 0.000000589 0.000000297 14 6 -0.000000541 0.000001118 0.000000651 15 6 -0.000001605 0.000001402 0.000000460 16 6 -0.000000349 0.000001150 0.000000447 17 6 0.000000325 0.000000942 0.000000732 18 6 -0.000000207 0.000000404 0.000000321 19 6 -0.000000025 -0.000002620 -0.000001450 20 6 -0.000000158 -0.000000359 -0.000000206 21 6 0.000000490 -0.000000446 -0.000000244 22 6 0.000000346 -0.000001137 -0.000000617 23 6 -0.000000163 -0.000001687 -0.000001240 24 6 -0.000000541 -0.000001673 -0.000001224 25 6 -0.000000496 -0.000001051 -0.000000732 26 6 -0.000000181 0.000000581 0.000000283 27 6 -0.000000828 -0.000000001 -0.000000207 28 6 -0.000001008 0.000000013 -0.000000078 29 6 -0.000000819 0.000000826 0.000000253 30 6 -0.000000267 0.000001403 0.000000761 31 6 -0.000000127 0.000001263 0.000000842 32 1 0.000002197 -0.000002382 -0.000000985 33 1 0.000001714 0.000000040 0.000000488 34 1 -0.000000493 -0.000000416 -0.000000250 35 1 -0.000000270 0.000001793 0.000001048 36 1 0.000000412 0.000001332 0.000000904 37 1 0.000000879 0.000000049 0.000000257 38 1 0.000000847 -0.000001183 -0.000000507 39 1 -0.000000974 -0.000002198 -0.000001609 40 1 -0.000000930 -0.000000962 -0.000000837 41 1 -0.000001075 -0.000000515 -0.000000612 42 1 -0.000000971 0.000000869 0.000000296 43 1 -0.000000061 0.000001933 0.000001178 44 1 0.000001336 0.000000907 0.000000820 45 1 0.000001228 0.000000219 0.000000452 46 1 -0.000001987 0.000000835 -0.000000035 47 1 -0.000001957 0.000001840 0.000000728 48 1 -0.000001908 0.000001531 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002985 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000160 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 DE= 1.07D-10 DEPred=-2.43D-12 R=-4.41D+01 Trust test=-4.41D+01 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00000 0.00014 0.00153 0.00249 Eigenvalues --- 0.00309 0.00635 0.00804 0.00939 0.00993 Eigenvalues --- 0.01285 0.01367 0.01484 0.01675 0.01736 Eigenvalues --- 0.01855 0.01916 0.01985 0.02066 0.02084 Eigenvalues --- 0.02101 0.02156 0.02207 0.02230 0.02272 Eigenvalues --- 0.02366 0.02492 0.02679 0.02891 0.03048 Eigenvalues --- 0.03064 0.03397 0.03722 0.03805 0.04055 Eigenvalues --- 0.04137 0.04509 0.04710 0.05080 0.05206 Eigenvalues --- 0.05515 0.05640 0.05808 0.06044 0.06762 Eigenvalues --- 0.07615 0.07851 0.08612 0.09776 0.10193 Eigenvalues --- 0.10927 0.11286 0.11671 0.12663 0.13141 Eigenvalues --- 0.13400 0.14216 0.14504 0.14760 0.14974 Eigenvalues --- 0.15161 0.15365 0.15572 0.15649 0.15702 Eigenvalues --- 0.16296 0.16620 0.16780 0.17271 0.18644 Eigenvalues --- 0.19247 0.19589 0.20692 0.20886 0.21442 Eigenvalues --- 0.21641 0.22155 0.22486 0.22855 0.23225 Eigenvalues --- 0.23759 0.24349 0.24863 0.25029 0.26063 Eigenvalues --- 0.26637 0.26892 0.27555 0.28183 0.29875 Eigenvalues --- 0.30449 0.30709 0.31309 0.32691 0.33037 Eigenvalues --- 0.33211 0.34045 0.34184 0.34378 0.34796 Eigenvalues --- 0.34966 0.35190 0.35378 0.35412 0.35550 Eigenvalues --- 0.35704 0.35859 0.35912 0.36274 0.36894 Eigenvalues --- 0.37074 0.37213 0.38210 0.38598 0.39500 Eigenvalues --- 0.40073 0.40818 0.41845 0.42197 0.43427 Eigenvalues --- 0.44297 0.44795 0.45406 0.45847 0.46696 Eigenvalues --- 0.47429 0.47854 0.48572 0.48967 0.49902 Eigenvalues --- 0.51006 0.51855 0.54174 0.59829 0.63158 Eigenvalues --- 0.68846 1.02270 1.24857 Eigenvalue 1 is 1.02D-13 Eigenvector: D14 D16 D15 D75 D73 1 0.30128 0.28674 0.24606 -0.23324 -0.18702 D47 D41 D44 D45 D76 1 0.18428 0.18210 0.18085 0.17702 -0.17651 Eigenvalue 2 is 6.09D-07 Eigenvector: D59 D57 D58 D56 D54 1 -0.24676 -0.22621 -0.21509 -0.20129 -0.18075 D55 D19 D62 D76 D52 1 -0.16963 0.16509 -0.15816 -0.15510 -0.15122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 250 249 248 247 246 RFO step: Lambda=-7.12256205D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.07358 0.20893 0.22881 0.60180 -0.11312 Iteration 1 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64604 R34 2.64529 0.00000 0.00000 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0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.333170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992884 7.927232 6.676595 2 9 0 -2.008234 10.811957 2.835793 3 9 0 2.410644 9.471219 -0.001262 4 8 0 1.072970 8.393576 4.469778 5 7 0 1.117562 11.168637 5.085079 6 7 0 2.150458 10.905382 5.917318 7 7 0 2.702099 12.547870 4.464222 8 7 0 -0.511193 7.358222 6.485995 9 7 0 3.789634 4.282809 11.979335 10 6 0 3.071537 11.756998 5.506395 11 6 0 1.466689 12.143144 4.227467 12 6 0 -0.104999 10.395897 5.144854 13 6 0 -0.064659 9.168942 4.192745 14 6 0 -1.365131 8.318984 4.371642 15 6 0 -1.373240 7.103701 3.433117 16 6 0 -1.499137 7.858957 5.799878 17 6 0 -2.209202 7.235609 8.040141 18 6 0 -0.890810 7.007292 7.765116 19 6 0 2.997915 4.745161 11.268970 20 6 0 0.109860 6.429494 8.681370 21 6 0 -0.108309 6.399083 10.064157 22 6 0 0.832885 5.844413 10.916439 23 6 0 2.017669 5.317024 10.389941 24 6 0 2.251522 5.349781 9.010900 25 6 0 1.300889 5.903270 8.167512 26 6 0 0.061700 9.652649 2.750729 27 6 0 1.187186 9.326294 1.996232 28 6 0 1.312088 9.800880 0.700746 29 6 0 0.351361 10.601351 0.105454 30 6 0 -0.777145 10.933129 0.846805 31 6 0 -0.900403 10.457877 2.141108 32 1 0 4.041889 11.813962 5.978987 33 1 0 0.798883 12.522218 3.467350 34 1 0 0.906321 7.948041 5.319918 35 1 0 -2.219955 8.956310 4.135315 36 1 0 -2.757680 7.021925 8.945358 37 1 0 -1.011547 6.826260 10.485615 38 1 0 0.658307 5.826329 11.986000 39 1 0 3.170393 4.941428 8.606007 40 1 0 1.475826 5.925019 7.098378 41 1 0 1.960862 8.706618 2.429084 42 1 0 0.483674 10.955201 -0.909692 43 1 0 -1.560775 11.556277 0.432865 44 1 0 -0.945938 11.045304 4.899823 45 1 0 -0.211094 10.061023 6.177043 46 1 0 -0.493659 6.482368 3.614202 47 1 0 -2.269495 6.501819 3.599604 48 1 0 -1.364695 7.426070 2.389529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903360 0.000000 3 F 8.727875 5.419681 0.000000 4 O 4.649591 4.244089 4.789664 0.000000 5 N 5.471326 3.867442 5.515810 2.842806 0.000000 6 N 5.991648 5.176798 6.095418 3.092818 1.352331 7 N 7.660139 5.277538 5.430587 4.462314 2.190549 8 N 2.553213 5.243415 7.422021 2.765260 4.374320 9 N 9.348979 12.643156 13.128439 8.981765 10.103729 10 C 7.267302 5.816295 5.999655 4.047400 2.083673 11 C 6.607568 3.972896 5.090421 3.777961 1.344267 12 C 4.096392 3.021121 5.802241 2.419221 1.447534 13 C 4.035575 2.884146 4.879363 1.404329 2.488511 14 C 2.848836 2.997887 5.891214 2.441215 3.846203 15 C 3.717742 3.809354 5.631863 2.953370 5.045471 16 C 1.733371 4.214878 7.179067 2.944609 4.279256 17 C 1.718067 6.317902 9.539658 4.986083 5.938725 18 C 2.539662 6.326321 8.791311 4.078905 5.341623 19 C 8.191773 11.531956 12.235139 7.952694 9.112479 20 C 3.986147 7.606779 9.483343 4.745809 6.033925 21 C 4.704422 8.679425 10.821081 6.055617 7.003043 22 C 6.078726 9.901782 11.612030 6.936520 7.901465 23 C 6.760752 10.171889 11.197716 6.738394 7.949410 24 C 6.292537 9.279700 9.911137 5.592446 7.110346 25 C 4.975514 7.966978 8.982799 4.463945 6.104022 26 C 5.264977 2.373996 3.622694 2.358615 2.976954 27 C 6.429321 3.622536 2.346877 2.646023 3.597229 28 C 7.599614 4.074953 1.344736 4.030296 4.596845 29 C 7.843137 3.614802 2.351432 4.943917 5.070064 30 C 6.923249 2.342293 3.608101 4.795643 4.648478 31 C 5.599400 1.354713 4.065253 3.684867 3.639276 32 H 8.067302 6.891129 6.626673 4.774016 3.125252 33 H 6.766879 3.347201 4.892611 4.257425 2.133257 34 H 4.128536 4.782000 5.735679 0.974172 3.236049 35 H 2.848601 2.275305 6.230477 3.357364 4.115272 36 H 2.454014 7.228610 10.618504 6.048647 6.863998 37 H 4.432434 8.683257 11.343800 6.556827 7.249492 38 H 6.777519 10.756078 12.651101 7.953383 8.739215 39 H 7.115029 9.725053 9.756091 5.781427 7.442391 40 H 4.914888 7.361418 7.990889 3.628444 5.628255 41 H 6.571788 4.511273 2.587180 2.247394 3.718468 42 H 8.877320 4.500976 2.596279 5.987312 6.031970 43 H 7.362410 2.555053 4.506452 5.765064 5.382087 44 H 4.131499 2.333054 6.145324 3.360444 2.075467 45 H 3.541324 3.867501 6.737420 2.709973 2.045610 46 H 4.208564 4.652440 5.517226 2.615158 5.169200 47 H 3.467415 4.385084 6.609635 3.938023 5.954661 48 H 4.613144 3.475274 4.914438 3.347494 5.237785 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471031 6.430028 0.000000 9 N 9.126523 11.223675 7.624438 0.000000 10 C 1.320036 1.359444 5.757152 9.913532 0.000000 11 C 2.203450 1.321398 5.648757 11.281507 2.088133 12 C 2.437900 3.601950 3.345314 9.962336 3.474721 13 C 3.300927 4.375592 2.955859 9.967992 4.273106 14 C 4.630112 5.868084 2.474423 10.036897 5.726397 15 C 5.748085 6.878266 3.182448 10.375478 6.760747 16 C 4.755422 6.435858 1.302892 8.885134 6.014310 17 C 6.081138 8.070203 2.305133 7.760303 7.399258 18 C 5.278141 7.382608 1.379641 6.862143 6.584961 19 C 8.204065 10.357334 6.482188 1.159831 9.076263 20 C 5.642481 7.870106 2.463313 5.387537 6.872721 21 C 6.527253 8.778681 3.726325 4.831199 7.719577 22 C 7.234681 9.490069 4.871036 3.508664 8.320986 23 C 7.159031 9.373778 5.079608 2.595310 8.150639 24 C 6.359651 8.525713 4.247537 3.509391 7.348905 25 C 5.550339 7.734886 2.868453 4.832157 6.669548 26 C 3.994939 4.276689 4.420952 11.309281 4.591416 27 C 4.335473 4.331800 5.188042 11.483545 4.666942 28 C 5.397724 4.862288 6.539117 12.798200 5.478716 29 C 6.091548 5.321068 7.209244 13.882894 6.156707 30 C 5.855060 5.272403 6.682153 13.748289 6.099417 31 C 4.875220 4.768957 5.351391 12.526716 5.365555 32 H 2.099245 2.151318 6.390714 9.632552 1.080820 33 H 3.231603 2.148638 6.123346 12.218278 3.147733 34 H 3.263531 5.011533 1.927943 8.129898 4.385327 35 H 5.106361 6.101975 3.316542 10.930938 6.141954 36 H 6.952703 8.968046 3.347875 7.718490 8.259973 37 H 6.892521 9.098635 4.065747 5.634863 8.110264 38 H 8.053086 10.292393 5.827905 3.491090 9.109434 39 H 6.621032 8.673618 4.887680 3.492360 7.487948 40 H 5.162756 7.232198 2.525337 5.645733 6.252415 41 H 4.127746 4.409812 4.938396 10.682780 4.473060 42 H 7.027711 6.028015 8.283974 14.885470 6.964632 43 H 6.654032 5.950395 7.440812 14.657803 6.873086 44 H 3.262291 3.969336 4.037266 10.875498 4.124868 45 H 2.521373 4.195814 2.736905 9.113735 3.755231 46 H 5.644355 6.908380 3.002436 9.651948 6.641742 47 H 6.655761 7.875217 3.486590 10.576244 7.731713 48 H 6.075130 6.861195 4.184985 11.331883 6.939160 11 12 13 14 15 11 C 0.000000 12 C 2.522831 0.000000 13 C 3.345461 1.553563 0.000000 14 C 4.760693 2.549384 1.563861 0.000000 15 C 5.838851 3.921357 2.560204 1.535515 0.000000 16 C 5.442689 2.967953 2.521244 1.506467 2.487533 17 C 7.220288 4.774702 4.810332 3.917147 4.684111 18 C 6.667064 4.354987 4.256418 3.668948 4.359845 19 C 10.327515 8.891776 8.889441 8.909631 9.277408 20 C 7.370485 5.318408 5.261444 4.931484 5.495299 21 C 8.339173 6.338302 6.492111 6.137618 6.787284 22 C 9.209673 7.409914 7.554214 7.334108 7.902715 23 C 9.212794 7.603394 7.588057 7.528282 7.942788 24 C 8.345476 6.779586 6.570031 6.589314 6.879448 25 C 7.381563 5.594344 5.322416 5.229911 5.568348 26 C 3.218278 2.512378 1.526220 2.538083 3.003638 27 C 3.604328 3.567579 2.533090 3.629265 3.682437 28 C 4.236493 4.702370 3.806420 4.779016 4.685255 29 C 4.540053 5.064191 4.350955 5.133799 5.126514 30 C 4.234124 4.383335 3.849065 4.427635 4.659277 31 C 3.577170 3.107893 2.563012 3.125078 3.625377 32 H 3.131746 4.461318 5.201012 6.635834 7.615224 33 H 1.080481 2.855216 3.537846 4.813301 5.837775 34 H 4.371082 2.654321 1.924558 2.489241 3.077227 35 H 4.873987 2.750385 2.166521 1.092135 2.154569 36 H 8.144365 5.732734 5.869360 4.953831 5.684027 37 H 8.577607 6.487516 6.781222 6.303485 7.067215 38 H 10.037454 8.262256 8.510615 8.263540 8.883168 39 H 8.598775 7.242859 6.914790 7.064610 7.216566 40 H 6.848891 5.128744 4.619398 4.608383 4.789636 41 H 3.910000 3.807473 2.725248 3.871178 3.833231 42 H 5.363575 6.108755 5.433806 6.185483 6.094438 43 H 4.889679 5.066420 4.698343 5.102186 5.372347 44 H 2.734609 1.090389 2.190284 2.808472 4.227297 45 H 3.309234 1.090326 2.180525 2.761517 4.198270 46 H 6.021914 4.220150 2.781444 2.169409 1.092021 47 H 6.795428 4.715580 3.510935 2.171637 1.092361 48 H 5.800478 4.242467 2.824762 2.173951 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431364 0.000000 18 C 2.226556 1.365988 0.000000 19 C 7.734996 6.613753 5.702316 0.000000 20 C 3.596558 2.537528 1.474692 4.227707 0.000000 21 C 4.716959 3.034825 2.503561 3.719632 1.400222 22 C 5.972931 4.411667 3.775480 2.453566 2.420871 23 C 6.316488 5.202784 4.266845 1.435479 2.792228 24 C 5.538417 4.939309 3.764781 2.453884 2.420967 25 C 4.155784 3.756606 2.486832 3.720236 1.399825 26 C 3.866634 6.243152 5.748849 10.259884 6.750078 27 C 4.882329 7.241219 6.555597 10.499961 7.364995 28 C 6.138013 8.535035 7.909628 11.835948 8.746540 29 C 6.585707 8.991326 8.551647 12.881122 9.539867 30 C 5.874074 8.213801 7.955384 12.695020 9.080194 31 C 4.527633 6.847959 6.598188 11.452068 7.747485 32 H 6.810074 8.017842 7.115184 8.890542 7.194179 33 H 5.698033 7.609679 7.193070 11.233148 8.048729 34 H 2.454491 4.196862 3.177055 7.072794 3.773552 35 H 2.120031 4.267152 4.329058 9.790249 5.699075 36 H 3.489785 1.079773 2.208708 6.611331 2.939975 37 H 4.822897 2.753596 2.729188 4.584801 2.161082 38 H 6.859610 5.077252 4.648688 2.675224 3.403701 39 H 6.179874 5.875671 4.633386 2.675751 3.403951 40 H 3.778442 4.022933 2.686414 4.593763 2.150865 41 H 4.904322 7.144036 6.284344 9.742290 6.906706 42 H 7.650922 10.059148 9.629511 13.899850 10.611797 43 H 6.517577 8.772643 8.654711 13.586542 9.854581 44 H 3.356924 5.096195 4.951614 9.788350 6.059745 45 H 2.578838 3.930208 3.508456 8.030184 4.422971 46 H 2.771852 4.806183 4.202780 8.590951 5.103256 47 H 2.697495 4.501161 4.416759 9.468402 5.611676 48 H 3.440341 5.716544 5.412658 10.250078 6.538711 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407649 1.399662 0.000000 24 C 2.789120 2.426576 1.399112 0.000000 25 C 2.414318 2.789103 2.407623 1.386130 0.000000 26 C 8.006299 9.043020 8.998945 7.905677 6.703355 27 C 8.679763 9.582229 9.339073 8.133328 7.057954 28 C 10.062963 10.965567 10.699687 9.473831 8.422831 29 C 10.818785 11.821071 11.682096 10.511735 9.379251 30 C 10.293905 11.396699 11.420292 10.344034 9.121976 31 C 8.937332 10.064530 10.148239 9.122571 7.868142 32 H 7.951960 8.385204 8.109511 7.360947 6.873063 33 H 9.046194 10.004157 10.065908 9.180683 8.133511 34 H 5.092793 5.979271 5.819147 4.709975 3.527826 35 H 6.793351 8.061474 8.385833 7.534752 6.162467 36 H 2.942585 4.261907 5.272331 5.281332 4.281170 37 H 1.084410 2.133439 3.385719 3.873292 3.401893 38 H 2.146912 1.083866 2.157467 3.408322 3.872943 39 H 3.873093 3.408434 2.156911 1.083981 2.147665 40 H 3.395595 3.872655 3.390816 2.142508 1.083569 41 H 8.240177 9.027721 8.652619 7.394129 6.420583 42 H 11.896807 12.887959 12.721002 11.531009 10.420436 43 H 11.021256 12.176220 12.283196 11.253306 9.998519 44 H 6.997094 8.149426 8.469802 7.717751 6.493576 45 H 5.341350 6.428963 6.724687 6.024203 4.851286 46 H 6.461992 7.449119 7.319524 6.159798 4.928325 47 H 6.817017 7.974523 8.117400 7.144852 5.828523 48 H 7.844304 8.946462 8.938403 7.824995 6.542884 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405801 1.385322 0.000000 29 C 2.825141 2.428871 1.384963 0.000000 30 C 2.442993 2.785982 2.380802 1.390397 0.000000 31 C 1.394873 2.378970 2.720553 2.394032 1.384297 32 H 5.561908 5.495467 6.274085 7.041933 7.094945 33 H 3.048181 3.539618 3.914481 3.897737 3.446204 34 H 3.196843 3.609066 4.993437 5.876961 5.635029 35 H 2.758245 4.039948 4.998489 5.055453 4.099246 36 H 7.296783 8.316396 9.605168 10.031068 9.209050 37 H 8.304745 9.118894 10.487674 11.129087 10.479885 38 H 10.014335 10.598346 11.982548 12.807905 12.337812 39 H 8.132887 8.176141 9.463653 10.594389 10.568290 40 H 5.898901 6.138720 7.481899 8.487255 8.321010 41 H 2.145984 1.081634 2.146035 3.402905 3.867510 42 H 3.908118 3.404800 2.147613 1.083161 2.162275 43 H 3.410091 3.868880 3.377355 2.162255 1.083391 44 H 2.751985 3.991998 4.927425 4.986587 4.058082 45 H 3.461331 4.469250 5.690131 6.121479 5.430692 46 H 3.332370 3.678448 4.770898 5.476439 5.248630 47 H 4.010336 4.743112 5.667003 5.990337 5.426004 48 H 2.668843 3.205875 3.956878 4.271330 3.876168 31 32 33 34 35 31 C 0.000000 32 H 6.402697 0.000000 33 H 2.984626 4.162576 0.000000 34 H 4.434903 5.021106 4.936258 0.000000 35 H 2.823611 7.125727 4.719667 3.491918 0.000000 36 H 7.845576 8.831597 8.538790 5.237023 5.212246 37 H 9.101197 8.409761 9.218331 5.623258 6.806150 38 H 10.991028 9.131515 10.836147 6.999987 8.928294 39 H 9.423243 7.408944 9.460350 4.996411 8.072312 40 H 7.125152 6.520534 7.560797 2.753157 5.623812 41 H 3.366998 5.156363 4.121528 3.169293 4.522477 42 H 3.386796 7.800787 4.659764 6.930346 6.062778 43 H 2.135573 7.887694 3.963474 6.556617 4.571924 44 H 2.820930 5.160799 2.697712 3.633233 2.563491 45 H 4.113564 4.604333 3.797363 2.539286 3.069945 46 H 4.259121 7.388456 6.178350 2.649076 3.061380 47 H 4.433059 8.585679 6.758523 3.890610 2.512761 48 H 3.077195 7.833833 5.640344 3.743948 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726936 2.457525 0.000000 39 H 6.291715 4.957231 4.303252 0.000000 40 H 4.747327 4.297980 4.956503 2.472237 0.000000 41 H 8.219773 8.790828 10.066149 7.334440 5.456635 42 H 11.095002 12.212161 13.879291 11.572920 9.508748 43 H 9.718821 11.123511 13.085548 11.529980 9.239106 44 H 5.986346 7.000408 8.945681 8.242407 6.075846 45 H 4.835782 5.446854 7.241027 6.598832 4.560821 46 H 5.817056 6.899477 8.476109 6.381057 4.040915 47 H 5.393137 7.007485 8.908420 7.555877 5.157669 48 H 6.714360 8.125952 9.936999 8.086103 5.700436 41 42 43 44 45 41 H 0.000000 42 H 4.287848 0.000000 43 H 4.950492 2.518635 0.000000 44 H 4.474761 5.983508 4.537932 0.000000 45 H 4.538612 7.176634 6.087118 1.772031 0.000000 46 H 3.518020 6.436384 6.083107 4.762116 4.410756 47 H 4.911942 6.909870 6.006502 4.907711 4.852643 48 H 3.563803 5.172630 4.574450 4.424453 4.755947 46 47 48 46 H 0.000000 47 H 1.776003 0.000000 48 H 1.774570 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319490 0.0729775 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4916888167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4492331732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000024 0.000003 -0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3091 1623. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3664 3662. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000149 0.000002568 0.000000768 2 9 0.000000868 0.000001559 0.000001224 3 9 -0.000002391 0.000000045 -0.000000173 4 8 -0.000000520 -0.000000675 -0.000001117 5 7 0.000000643 -0.000000424 -0.000001871 6 7 0.000002042 -0.000001898 0.000000851 7 7 0.000000575 -0.000003454 -0.000000193 8 7 -0.000002498 -0.000000252 0.000002604 9 7 -0.000000537 -0.000002386 -0.000002224 10 6 0.000002452 -0.000000589 -0.000000770 11 6 0.000003493 0.000001466 0.000000504 12 6 -0.000000411 -0.000002104 0.000001166 13 6 0.000000050 0.000001670 0.000000076 14 6 0.000000478 0.000000274 0.000001860 15 6 -0.000000433 0.000002420 0.000001253 16 6 0.000000136 0.000002014 -0.000002229 17 6 0.000001649 0.000000268 0.000001815 18 6 0.000001223 -0.000000712 0.000000162 19 6 -0.000000501 -0.000003477 -0.000001968 20 6 -0.000000039 0.000000454 0.000001052 21 6 0.000001384 -0.000001384 -0.000002473 22 6 0.000000975 -0.000000445 -0.000001352 23 6 -0.000000341 -0.000001126 -0.000001258 24 6 -0.000001591 -0.000001381 -0.000001202 25 6 -0.000000337 -0.000000824 0.000000543 26 6 -0.000000648 0.000000060 0.000001410 27 6 0.000000071 -0.000000053 -0.000000157 28 6 0.000000279 -0.000000533 -0.000001696 29 6 -0.000002044 0.000001375 0.000000524 30 6 0.000001185 0.000001154 0.000000943 31 6 -0.000000242 0.000001479 0.000000721 32 1 0.000001792 -0.000002038 -0.000001019 33 1 0.000001749 -0.000000464 0.000000340 34 1 -0.000001468 0.000000426 -0.000000805 35 1 -0.000000351 0.000002074 0.000000931 36 1 0.000000042 0.000001431 0.000000812 37 1 0.000000600 0.000000066 0.000000863 38 1 0.000000631 -0.000001513 -0.000000201 39 1 -0.000000622 -0.000002352 -0.000001826 40 1 -0.000000591 -0.000001349 -0.000000320 41 1 -0.000001306 -0.000000549 -0.000000453 42 1 -0.000001196 0.000000712 0.000000347 43 1 -0.000000055 0.000001953 0.000001107 44 1 0.000001000 0.000001587 0.000000327 45 1 0.000002106 0.000000829 0.000000730 46 1 -0.000002980 0.000001355 -0.000000071 47 1 -0.000002378 0.000001430 0.000000734 48 1 -0.000001794 0.000001308 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003493 RMS 0.000001361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002312 RMS 0.000000559 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 DE= 1.39D-10 DEPred=-1.33D-11 R=-1.04D+01 Trust test=-1.04D+01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00000 0.00044 0.00187 0.00341 Eigenvalues --- 0.00389 0.00503 0.00685 0.00791 0.00883 Eigenvalues --- 0.01121 0.01277 0.01416 0.01603 0.01666 Eigenvalues --- 0.01737 0.01784 0.01859 0.01889 0.01978 Eigenvalues --- 0.02067 0.02154 0.02163 0.02202 0.02215 Eigenvalues --- 0.02273 0.02349 0.02401 0.02536 0.02663 Eigenvalues --- 0.02830 0.03234 0.03407 0.03670 0.03897 Eigenvalues --- 0.04104 0.04445 0.04552 0.04632 0.05362 Eigenvalues --- 0.05436 0.05474 0.05826 0.05878 0.06350 Eigenvalues --- 0.07034 0.07334 0.07917 0.08103 0.09759 Eigenvalues --- 0.10254 0.10937 0.11862 0.12543 0.12715 Eigenvalues --- 0.13207 0.13885 0.14501 0.14597 0.14857 Eigenvalues --- 0.15035 0.15085 0.15270 0.15649 0.15705 Eigenvalues --- 0.15923 0.16561 0.17317 0.18016 0.18180 Eigenvalues --- 0.19066 0.19507 0.20102 0.20269 0.20484 Eigenvalues --- 0.21096 0.21852 0.22206 0.22367 0.23038 Eigenvalues --- 0.23503 0.23838 0.23967 0.24728 0.25264 Eigenvalues --- 0.25750 0.26784 0.26920 0.28165 0.28940 Eigenvalues --- 0.29585 0.30052 0.30863 0.31696 0.31971 Eigenvalues --- 0.32593 0.33349 0.33814 0.33966 0.34368 Eigenvalues --- 0.34776 0.34906 0.35127 0.35349 0.35418 Eigenvalues --- 0.35496 0.35615 0.35684 0.35930 0.36128 Eigenvalues --- 0.36477 0.36881 0.37128 0.37267 0.37890 Eigenvalues --- 0.39017 0.40528 0.40930 0.41575 0.42337 Eigenvalues --- 0.43109 0.43779 0.44524 0.45051 0.45853 Eigenvalues --- 0.45875 0.47112 0.47189 0.47341 0.48358 Eigenvalues --- 0.49252 0.50089 0.51375 0.52781 0.56644 Eigenvalues --- 0.60736 0.63357 1.24374 Eigenvalue 1 is 1.33D-11 Eigenvector: D7 D11 D18 D6 D25 1 0.21392 -0.20996 -0.20178 0.19060 0.18782 D12 D5 A85 D77 D9 1 0.17791 0.17159 -0.16731 0.16446 -0.16087 Eigenvalue 2 is 1.13D-06 Eigenvector: D11 D25 D59 D93 D48 1 -0.22610 0.20478 0.19063 0.17138 0.16691 D52 D57 D91 D56 D58 1 0.16554 0.16409 -0.16089 0.16037 0.15944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 251 250 249 248 247 RFO step: Lambda=-1.68551597D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00896 -0.11829 0.27914 0.40589 0.42430 Iteration 1 RMS(Cart)= 0.00005223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 -0.00001 -0.00001 3.27559 R2 3.24668 0.00000 0.00000 -0.00001 0.00000 3.24667 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 -0.00002 -0.00002 2.65378 R6 1.84092 0.00000 0.00000 -0.00001 -0.00001 1.84091 R7 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 -0.00001 -0.00001 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 -0.00001 -0.00001 2.60714 R15 2.19176 0.00000 0.00000 0.00000 -0.00001 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04246 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00002 0.00001 2.93582 R19 2.06054 0.00000 0.00000 0.00001 0.00002 2.06055 R20 2.06042 0.00000 0.00000 0.00001 0.00001 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58134 0.00000 0.00000 0.00002 0.00002 2.58136 R30 2.04047 0.00000 0.00000 0.00001 0.00001 2.04048 R31 2.78676 0.00000 0.00000 0.00001 0.00001 2.78677 R32 2.71266 0.00000 0.00000 0.00003 0.00002 2.71269 R33 2.64604 0.00000 0.00000 0.00001 0.00001 2.64604 R34 2.64529 0.00000 0.00000 -0.00001 -0.00001 2.64528 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00001 0.00001 2.04925 R37 2.64498 0.00000 0.00000 0.00001 0.00001 2.64499 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00001 0.00001 2.63379 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63592 R45 2.61788 0.00000 0.00000 0.00001 0.00001 2.61789 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00001 0.00001 1.56329 A2 1.86094 0.00000 -0.00001 -0.00002 -0.00003 1.86091 A3 1.91280 0.00000 0.00000 0.00001 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A5 2.25582 0.00000 0.00001 -0.00001 0.00000 2.25581 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00001 0.00001 1.78570 A8 1.95774 0.00000 0.00001 0.00001 0.00002 1.95776 A9 2.00903 0.00000 0.00000 -0.00001 -0.00001 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00001 0.00001 2.15140 A12 1.92895 0.00000 0.00000 -0.00001 -0.00001 1.92894 A13 2.14436 0.00000 0.00000 -0.00002 -0.00002 2.14434 A14 2.20985 0.00000 0.00000 0.00003 0.00003 2.20988 A15 1.95451 0.00000 0.00000 0.00001 0.00001 1.95452 A16 1.90091 0.00000 0.00000 -0.00001 -0.00001 1.90090 A17 1.86004 0.00000 -0.00001 -0.00002 -0.00003 1.86002 A18 1.93122 0.00000 0.00000 0.00002 0.00002 1.93124 A19 1.91786 0.00000 0.00001 0.00000 0.00000 1.91787 A20 1.89717 0.00000 0.00001 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91510 0.00000 0.00000 -0.00001 -0.00001 1.91509 A25 1.90804 0.00000 0.00000 0.00001 0.00001 1.90806 A26 1.92750 0.00000 0.00000 -0.00001 0.00000 1.92749 A27 1.94403 0.00000 0.00000 -0.00001 -0.00001 1.94402 A28 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A29 1.88490 0.00000 0.00000 -0.00002 -0.00002 1.88488 A30 1.91486 0.00000 0.00000 0.00001 0.00001 1.91488 A31 1.90230 0.00000 0.00000 0.00001 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00001 0.00001 1.88992 A33 1.92272 0.00000 0.00000 -0.00001 -0.00001 1.92271 A34 1.92544 0.00000 0.00000 -0.00001 -0.00001 1.92544 A35 1.92873 0.00000 0.00001 0.00000 0.00001 1.92874 A36 1.89873 0.00000 0.00000 0.00001 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00001 0.00001 1.89660 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98475 0.00000 -0.00001 -0.00001 -0.00002 1.98473 A40 2.14617 0.00000 0.00000 -0.00001 -0.00001 2.14617 A41 2.15217 0.00000 0.00001 0.00002 0.00002 2.15219 A42 1.92596 0.00000 0.00000 -0.00001 -0.00001 1.92595 A43 2.10984 0.00000 -0.00001 0.00000 -0.00001 2.10983 A44 2.24717 0.00000 0.00001 0.00001 0.00002 2.24719 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00002 0.00001 2.11341 A49 2.09043 0.00000 0.00000 -0.00002 -0.00002 2.09041 A50 2.07936 0.00000 0.00000 0.00001 0.00000 2.07936 A51 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A52 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 -0.00001 0.00001 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 -0.00001 -0.00001 2.09930 A56 2.09584 0.00000 0.00000 0.00001 0.00001 2.09585 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 -0.00001 -0.00001 2.08798 A61 2.09559 0.00000 0.00000 0.00001 0.00001 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00001 2.10631 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09167 0.00000 -0.00001 0.00000 -0.00001 2.09166 A66 2.09917 0.00000 0.00000 -0.00001 -0.00001 2.09916 A67 2.13979 0.00000 0.00000 0.00002 0.00001 2.13980 A68 2.04381 0.00000 0.00000 -0.00001 -0.00001 2.04380 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 -0.00001 -0.00001 2.10134 A72 2.06901 0.00000 0.00000 0.00000 0.00001 2.06902 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 -0.00001 -0.00001 2.13815 A75 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 A76 2.10240 0.00000 0.00000 -0.00001 -0.00001 2.10239 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 -0.00001 -0.00001 2.11834 A80 2.08324 0.00000 0.00000 0.00001 0.00001 2.08325 A81 2.08382 0.00000 0.00000 0.00001 0.00001 2.08383 A82 2.05165 0.00000 0.00000 -0.00001 -0.00001 2.05164 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14139 A85 3.14201 0.00000 -0.00001 -0.00003 -0.00005 3.14196 D1 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D2 3.12769 0.00000 -0.00001 0.00000 -0.00001 3.12768 D3 0.00808 0.00000 0.00000 0.00002 0.00002 0.00811 D4 -3.11299 0.00000 0.00000 -0.00001 -0.00001 -3.11299 D5 1.26201 0.00000 0.00001 0.00006 0.00006 1.26207 D6 -0.85161 0.00000 0.00001 0.00006 0.00007 -0.85154 D7 -2.95252 0.00000 0.00001 0.00007 0.00008 -2.95244 D8 0.00515 0.00000 0.00000 0.00002 0.00002 0.00517 D9 3.08650 0.00000 0.00002 -0.00005 -0.00004 3.08647 D10 -0.00621 0.00000 0.00001 -0.00002 -0.00001 -0.00622 D11 -3.14043 0.00000 -0.00001 -0.00008 -0.00009 -3.14052 D12 -3.08114 0.00000 -0.00002 0.00006 0.00005 -3.08110 D13 0.06781 0.00000 -0.00003 0.00000 -0.00003 0.06779 D14 -1.58402 0.00000 -0.00004 0.00003 0.00000 -1.58402 D15 2.55749 0.00000 -0.00003 0.00001 -0.00003 2.55746 D16 0.51368 0.00000 -0.00003 0.00002 -0.00001 0.51367 D17 1.48427 0.00000 -0.00001 -0.00006 -0.00007 1.48420 D18 -0.65741 0.00000 -0.00001 -0.00008 -0.00009 -0.65750 D19 -2.70122 0.00000 -0.00001 -0.00007 -0.00008 -2.70129 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00002 -0.00264 D21 3.13201 0.00000 0.00000 -0.00003 -0.00003 3.13198 D22 -0.00092 0.00000 0.00001 0.00000 0.00001 -0.00091 D23 -3.13542 0.00000 0.00001 0.00002 0.00002 -3.13540 D24 0.00423 0.00000 -0.00001 0.00001 0.00000 0.00423 D25 3.13811 0.00000 0.00001 0.00007 0.00008 3.13819 D26 -0.00848 0.00000 0.00000 0.00001 0.00001 -0.00848 D27 -3.13590 0.00000 0.00001 -0.00001 0.00000 -3.13590 D28 0.01512 0.00000 0.00000 0.00001 0.00001 0.01513 D29 -3.13638 0.00000 0.00001 0.00002 0.00004 -3.13634 D30 0.95118 0.00000 0.00002 -0.00002 0.00000 0.95118 D31 3.07344 0.00000 0.00002 -0.00002 0.00000 3.07344 D32 -1.09347 0.00000 0.00002 -0.00002 0.00000 -1.09347 D33 3.07555 0.00000 0.00002 -0.00001 0.00001 3.07556 D34 -1.08538 0.00000 0.00001 0.00000 0.00001 -1.08537 D35 1.03090 0.00000 0.00001 -0.00001 0.00000 1.03091 D36 -1.11247 0.00000 0.00003 0.00000 0.00003 -1.11244 D37 1.00979 0.00000 0.00002 0.00000 0.00003 1.00982 D38 3.12607 0.00000 0.00003 0.00000 0.00002 3.12610 D39 -1.04168 0.00000 -0.00001 0.00001 0.00000 -1.04168 D40 1.09009 0.00000 -0.00001 0.00002 0.00001 1.09010 D41 -3.12999 0.00000 -0.00001 0.00002 0.00001 -3.12998 D42 3.12873 0.00000 -0.00001 0.00001 0.00000 3.12873 D43 -1.02268 0.00000 -0.00001 0.00002 0.00001 -1.02267 D44 1.04042 0.00000 -0.00001 0.00002 0.00001 1.04043 D45 1.02419 0.00000 -0.00001 0.00001 0.00000 1.02419 D46 -3.12722 0.00000 -0.00001 0.00002 0.00001 -3.12721 D47 -1.06412 0.00000 -0.00001 0.00002 0.00001 -1.06411 D48 -0.02907 0.00000 0.00000 0.00002 0.00002 -0.02905 D49 -3.13862 0.00000 0.00000 0.00001 0.00001 -3.13861 D50 2.04323 0.00000 0.00000 0.00003 0.00003 2.04326 D51 -1.06632 0.00000 0.00001 0.00001 0.00002 -1.06630 D52 -2.13121 0.00000 0.00000 0.00002 0.00002 -2.13119 D53 1.04243 0.00000 0.00001 0.00001 0.00001 1.04244 D54 1.00676 0.00000 0.00001 0.00000 0.00001 1.00677 D55 3.10331 0.00000 0.00001 -0.00001 0.00000 3.10332 D56 -1.08923 0.00000 0.00001 -0.00001 0.00000 -1.08922 D57 -1.13181 0.00000 0.00001 0.00000 0.00001 -1.13180 D58 0.96474 0.00000 0.00000 0.00000 0.00000 0.96474 D59 3.05539 0.00000 0.00001 -0.00001 0.00000 3.05538 D60 3.08472 0.00000 0.00001 -0.00002 -0.00001 3.08471 D61 -1.10191 0.00000 0.00001 -0.00003 -0.00002 -1.10194 D62 0.98873 0.00000 0.00001 -0.00003 -0.00002 0.98871 D63 2.36960 0.00000 0.00001 -0.00003 -0.00003 2.36958 D64 -0.78746 0.00000 0.00000 -0.00001 -0.00001 -0.78748 D65 -1.76473 0.00000 0.00001 -0.00004 -0.00003 -1.76476 D66 1.36139 0.00000 0.00000 -0.00002 -0.00002 1.36137 D67 0.30958 0.00000 0.00001 -0.00002 -0.00001 0.30957 D68 -2.84749 0.00000 0.00000 0.00000 0.00000 -2.84749 D69 -0.01465 0.00000 0.00000 -0.00002 -0.00002 -0.01468 D70 3.13770 0.00000 -0.00001 -0.00004 -0.00005 3.13765 D71 3.10436 0.00000 0.00000 0.00001 0.00001 3.10436 D72 -0.02648 0.00000 -0.00001 -0.00001 -0.00002 -0.02650 D73 2.83203 0.00000 0.00001 -0.00005 -0.00004 2.83199 D74 -0.30739 0.00000 0.00001 -0.00003 -0.00003 -0.30742 D75 -0.32081 0.00000 0.00003 -0.00003 -0.00001 -0.32082 D76 2.82295 0.00000 0.00002 -0.00001 0.00000 2.82295 D77 3.13246 0.00000 -0.00001 0.00005 0.00005 3.13251 D78 -0.02776 0.00000 -0.00001 0.00004 0.00003 -0.02773 D79 -0.01129 0.00000 0.00000 0.00004 0.00004 -0.01125 D80 3.11167 0.00000 0.00000 0.00002 0.00002 3.11170 D81 -3.13610 0.00000 0.00001 -0.00004 -0.00003 -3.13613 D82 -0.00093 0.00000 0.00000 -0.00001 -0.00001 -0.00093 D83 0.00762 0.00000 0.00000 -0.00003 -0.00002 0.00760 D84 -3.14039 0.00000 -0.00001 0.00001 0.00000 -3.14039 D85 0.00728 0.00000 -0.00001 -0.00002 -0.00003 0.00726 D86 3.13918 0.00000 0.00001 0.00000 0.00000 3.13918 D87 -3.11593 0.00000 -0.00001 -0.00001 -0.00001 -3.11594 D88 0.01596 0.00000 0.00001 0.00001 0.00002 0.01598 D89 3.13808 0.00000 0.00001 0.00001 0.00002 3.13810 D90 0.00048 0.00000 0.00000 -0.00001 0.00000 0.00048 D91 0.00616 0.00000 0.00000 -0.00001 -0.00001 0.00615 D92 -3.13143 0.00000 -0.00001 -0.00002 -0.00003 -3.13147 D93 3.14149 0.00000 -0.00001 0.00000 -0.00001 3.14149 D94 0.00301 0.00000 0.00000 0.00000 -0.00001 0.00301 D95 -0.00410 0.00000 0.00000 0.00002 0.00002 -0.00408 D96 3.14061 0.00000 0.00000 0.00002 0.00002 3.14062 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13517 0.00000 0.00001 -0.00003 -0.00003 -3.13520 D99 3.13846 0.00000 -0.00001 0.00000 -0.00001 3.13846 D100 0.00331 0.00000 0.00000 -0.00003 -0.00003 0.00328 D101 -3.10955 0.00000 0.00000 0.00003 0.00003 -3.10953 D102 0.02704 0.00000 0.00000 0.00004 0.00004 0.02708 D103 0.00171 0.00000 0.00000 0.00004 0.00003 0.00175 D104 3.13831 0.00000 0.00000 0.00005 0.00005 3.13836 D105 -0.02230 0.00000 0.00000 -0.00001 -0.00001 -0.02231 D106 3.10857 0.00000 0.00000 -0.00002 -0.00002 3.10855 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00193 0.00000 0.00000 -0.00003 -0.00003 -0.00196 D109 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13923 D110 -0.00038 0.00000 0.00001 -0.00002 -0.00001 -0.00039 D111 0.00269 0.00000 0.00000 -0.00003 -0.00003 0.00266 D112 -3.13694 0.00000 0.00000 -0.00003 -0.00003 -3.13696 D113 -3.14047 0.00000 0.00000 -0.00001 -0.00001 -3.14048 D114 0.00052 0.00000 0.00001 0.00001 0.00002 0.00054 D115 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D116 3.14014 0.00000 0.00000 0.00001 0.00001 3.14015 D117 0.00067 0.00000 -0.00001 0.00002 0.00001 0.00069 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14031 0.00000 -0.00001 0.00000 -0.00001 -3.14032 D120 0.00018 0.00000 0.00000 -0.00002 -0.00002 0.00016 D121 3.13179 0.00000 0.00001 -0.00001 0.00000 3.13179 D122 0.00074 0.00000 0.00001 0.00000 0.00001 0.00075 D123 -0.00872 0.00000 0.00000 0.00001 0.00001 -0.00871 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.553767D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927246 6.676584 2 9 0 -2.008230 10.811990 2.835792 3 9 0 2.410629 9.471232 -0.001286 4 8 0 1.072964 8.393560 4.469743 5 7 0 1.117555 11.168619 5.085121 6 7 0 2.150449 10.905352 5.917359 7 7 0 2.702106 12.547809 4.464240 8 7 0 -0.511213 7.358174 6.485990 9 7 0 3.789719 4.282982 11.979370 10 6 0 3.071538 11.756954 5.506428 11 6 0 1.466696 12.143103 4.227489 12 6 0 -0.104998 10.395867 5.144876 13 6 0 -0.064656 9.168929 4.192735 14 6 0 -1.365130 8.318974 4.371628 15 6 0 -1.373239 7.103715 3.433079 16 6 0 -1.499136 7.858935 5.799861 17 6 0 -2.209229 7.235580 8.040126 18 6 0 -0.890830 7.007245 7.765106 19 6 0 2.997978 4.745258 11.268985 20 6 0 0.109840 6.429462 8.681379 21 6 0 -0.108313 6.399087 10.064173 22 6 0 0.832914 5.844478 10.916455 23 6 0 2.017701 5.317088 10.389948 24 6 0 2.251520 5.349780 9.010898 25 6 0 1.300856 5.903226 8.167516 26 6 0 0.061690 9.652652 2.750726 27 6 0 1.187165 9.326276 1.996210 28 6 0 1.312083 9.800896 0.700733 29 6 0 0.351373 10.601408 0.105471 30 6 0 -0.777127 10.933184 0.846822 31 6 0 -0.900398 10.457901 2.141115 32 1 0 4.041884 11.813924 5.979035 33 1 0 0.798900 12.522107 3.467329 34 1 0 0.906269 7.947973 5.319843 35 1 0 -2.219939 8.956320 4.135304 36 1 0 -2.757730 7.021914 8.945337 37 1 0 -1.011560 6.826256 10.485637 38 1 0 0.658346 5.826420 11.986019 39 1 0 3.170381 4.941414 8.605993 40 1 0 1.475778 5.924950 7.098377 41 1 0 1.960814 8.706545 2.429033 42 1 0 0.483693 10.955274 -0.909670 43 1 0 -1.560736 11.556363 0.432888 44 1 0 -0.945946 11.045290 4.899881 45 1 0 -0.211061 10.060971 6.177065 46 1 0 -0.493665 6.482386 3.614163 47 1 0 -2.269497 6.501834 3.599560 48 1 0 -1.364696 7.426103 2.389493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903362 0.000000 3 F 8.727868 5.419681 0.000000 4 O 4.649584 4.244096 4.789658 0.000000 5 N 5.471278 3.867454 5.515859 2.842821 0.000000 6 N 5.991604 5.176812 6.095470 3.092841 1.352331 7 N 7.660082 5.277515 5.430580 4.462277 2.190538 8 N 2.553196 5.243458 7.422056 2.765301 4.374336 9 N 9.348999 12.643148 13.128440 8.981765 10.103620 10 C 7.267257 5.816296 5.999687 4.047398 2.083671 11 C 6.607517 3.972882 5.090426 3.777933 1.344266 12 C 4.096346 3.021146 5.802268 2.419221 1.447533 13 C 4.035560 2.884167 4.879368 1.404319 2.488521 14 C 2.848829 2.997916 5.891216 2.441207 3.846203 15 C 3.717760 3.809366 5.631843 2.953351 5.045468 16 C 1.733368 4.214905 7.179071 2.944611 4.279245 17 C 1.718066 6.317927 9.539681 4.986114 5.938716 18 C 2.539661 6.326358 8.791342 4.078942 5.341625 19 C 8.191795 11.531960 12.235146 7.952702 9.112394 20 C 3.986151 7.606817 9.483389 4.745858 6.033919 21 C 4.704437 8.679453 10.821119 6.055657 7.003010 22 C 6.078741 9.901787 11.612045 6.936536 7.901389 23 C 6.760760 10.171891 11.197725 6.738400 7.949332 24 C 6.292537 9.279717 9.911162 5.592466 7.110308 25 C 4.975505 7.967013 8.982849 4.463991 6.104025 26 C 5.264955 2.373998 3.622705 2.358603 2.976980 27 C 6.429301 3.622539 2.346884 2.646010 3.597284 28 C 7.599606 4.074955 1.344735 4.030286 4.596886 29 C 7.843128 3.614792 2.351431 4.943901 5.070077 30 C 6.923245 2.342286 3.608099 4.795632 4.648487 31 C 5.599388 1.354712 4.065255 3.684857 3.639289 32 H 8.067259 6.891134 6.626722 4.774027 3.125252 33 H 6.766802 3.347136 4.892524 4.257328 2.133242 34 H 4.128498 4.781987 5.735662 0.974168 3.236093 35 H 2.848601 2.275316 6.230462 3.357344 4.115251 36 H 2.454009 7.228622 10.618529 6.048683 6.863984 37 H 4.432456 8.683292 11.343845 6.556879 7.249470 38 H 6.777535 10.756077 12.651112 7.953396 8.739128 39 H 7.115021 9.725065 9.756112 5.781439 7.442360 40 H 4.914870 7.361460 7.990950 3.628500 5.628284 41 H 6.571760 4.511281 2.587185 2.247385 3.718562 42 H 8.877315 4.500966 2.596271 5.987296 6.031983 43 H 7.362421 2.555052 4.506441 5.765058 5.382087 44 H 4.131439 2.333097 6.145379 3.360459 2.075466 45 H 3.541298 3.867551 6.737437 2.709967 2.045592 46 H 4.208573 4.652445 5.517209 2.615135 5.169191 47 H 3.467441 4.385093 6.609613 3.938006 5.954653 48 H 4.613161 3.475277 4.914412 3.347477 5.237787 6 7 8 9 10 6 N 0.000000 7 N 2.261314 0.000000 8 N 4.471047 6.430023 0.000000 9 N 9.126389 11.223522 7.624438 0.000000 10 C 1.320035 1.359444 5.757162 9.913376 0.000000 11 C 2.203453 1.321391 5.648760 11.281383 2.088137 12 C 2.437898 3.601937 3.345321 9.962253 3.474717 13 C 3.300937 4.375559 2.955887 9.967968 4.273099 14 C 4.630112 5.868051 2.474437 10.036904 5.726386 15 C 5.748084 6.878218 3.182468 10.375537 6.760729 16 C 4.755411 6.435826 1.302891 8.885143 6.014293 17 C 6.081132 8.070188 2.305130 7.760339 7.399253 18 C 5.278142 7.382598 1.379637 6.862155 6.584961 19 C 8.203960 10.357214 6.482190 1.159828 9.076141 20 C 5.642472 7.870088 2.463320 5.387544 6.872710 21 C 6.527213 8.778638 3.726335 4.831205 7.719536 22 C 7.234591 9.489974 4.871034 3.508669 8.320889 23 C 7.158937 9.373674 5.079599 2.595320 8.150535 24 C 6.359605 8.525652 4.247528 3.509408 7.348851 25 C 5.550341 7.734871 2.868448 4.832170 6.669545 26 C 3.994964 4.276664 4.420978 11.309263 4.591423 27 C 4.335529 4.331800 5.188067 11.483536 4.666979 28 C 5.397765 4.862270 6.539151 12.798191 5.478736 29 C 6.091559 5.321023 7.209275 13.882875 6.156697 30 C 5.855068 5.272360 6.682187 13.748269 6.099406 31 C 4.875233 4.768926 5.351421 12.526695 5.365552 32 H 2.099245 2.151325 6.390728 9.632377 1.080821 33 H 3.231598 2.148647 6.123309 12.218143 3.147741 34 H 3.263603 5.011544 1.927957 8.129930 4.385378 35 H 5.106343 6.101927 3.316556 10.930941 6.141927 36 H 6.952696 8.968030 3.347880 7.718562 8.259968 37 H 6.892496 9.098610 4.065767 5.634871 8.110240 38 H 8.052985 10.292288 5.827903 3.491095 9.109326 39 H 6.620995 8.673560 4.887666 3.492390 7.487901 40 H 5.162789 7.232207 2.525328 5.645749 6.252441 41 H 4.127849 4.409862 4.938414 10.682778 4.473149 42 H 7.027723 6.027971 8.284006 14.885451 6.964622 43 H 6.654031 5.950343 7.440856 14.657786 6.873064 44 H 3.262285 3.969336 4.037271 10.875408 4.124869 45 H 2.521340 4.195792 2.736903 9.113624 3.755205 46 H 5.644350 6.908323 3.002450 9.652018 6.641717 47 H 6.655756 7.875170 3.486597 10.576323 7.731693 48 H 6.075135 6.861145 4.185013 11.331944 6.939144 11 12 13 14 15 11 C 0.000000 12 C 2.522827 0.000000 13 C 3.345438 1.553569 0.000000 14 C 4.760669 2.549378 1.563860 0.000000 15 C 5.838813 3.921345 2.560191 1.535511 0.000000 16 C 5.442665 2.967937 2.521244 1.506468 2.487542 17 C 7.220277 4.774691 4.810348 3.917158 4.684138 18 C 6.667060 4.354985 4.256439 3.668963 4.359872 19 C 10.327420 8.891712 8.889427 8.909640 9.277461 20 C 7.370474 5.318400 5.261469 4.931506 5.495343 21 C 8.339140 6.338276 6.492127 6.137640 6.787337 22 C 9.209594 7.409854 7.554205 7.334118 7.902765 23 C 9.212709 7.603330 7.588040 7.528283 7.942830 24 C 8.345429 6.779549 6.570028 6.589317 6.879479 25 C 7.381556 5.594336 5.322436 5.229922 5.568379 26 C 3.218263 2.512391 1.526218 2.538077 3.003615 27 C 3.604338 3.567606 2.533089 3.629253 3.682396 28 C 4.236489 4.702395 3.806425 4.779019 4.685238 29 C 4.540021 5.064200 4.350954 5.133807 5.126511 30 C 4.234094 4.383348 3.849070 4.427651 4.659282 31 C 3.577149 3.107908 2.563017 3.125087 3.625371 32 H 3.131751 4.461315 5.201013 6.635829 7.615216 33 H 1.080481 2.855187 3.537760 4.813222 5.837665 34 H 4.371090 2.654328 1.924526 2.489177 3.077142 35 H 4.873947 2.750365 2.166505 1.092135 2.154568 36 H 8.144351 5.732718 5.869374 4.953839 5.684056 37 H 8.577589 6.487503 6.781250 6.303517 7.067274 38 H 10.037365 8.262189 8.510604 8.263548 8.883220 39 H 8.598730 7.242823 6.914781 7.064603 7.216583 40 H 6.848905 5.128753 4.619426 4.608391 4.789655 41 H 3.910054 3.807518 2.725248 3.871149 3.833156 42 H 5.363547 6.108766 5.433807 6.185494 6.094438 43 H 4.889642 5.066435 4.698356 5.102217 5.372372 44 H 2.734620 1.090397 2.190309 2.808481 4.227304 45 H 3.309227 1.090329 2.180536 2.761527 4.198271 46 H 6.021868 4.220128 2.781422 2.169392 1.092013 47 H 6.795391 4.715564 3.510922 2.171627 1.092361 48 H 5.800439 4.242461 2.824753 2.173954 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431376 0.000000 18 C 2.226567 1.365997 0.000000 19 C 7.735007 6.613791 5.702331 0.000000 20 C 3.596574 2.537540 1.474696 4.227717 0.000000 21 C 4.716980 3.034853 2.503577 3.719646 1.400226 22 C 5.972941 4.411696 3.775489 2.453582 2.420869 23 C 6.316489 5.202808 4.266847 1.435492 2.792225 24 C 5.538414 4.939323 3.764777 2.453895 2.420968 25 C 4.155783 3.756605 2.486820 3.720245 1.399821 26 C 3.866629 6.243161 5.748868 10.259875 6.750105 27 C 4.882322 7.241230 6.555618 10.499958 7.365029 28 C 6.138018 8.535055 7.909657 11.835947 8.746580 29 C 6.585713 8.991342 8.551671 12.881112 9.539899 30 C 5.874087 8.213818 7.955412 12.695012 9.080226 31 C 4.527641 6.847972 6.598211 11.452058 7.747513 32 H 6.810062 8.017838 7.115186 8.890407 7.194169 33 H 5.697969 7.609644 7.193036 11.233038 8.048692 34 H 2.454448 4.196876 3.177081 7.072830 3.773606 35 H 2.120039 4.267165 4.329075 9.790256 5.699095 36 H 3.489797 1.079775 2.208728 6.611406 2.940005 37 H 4.822929 2.753630 2.729216 4.584822 2.161095 38 H 6.859620 5.077281 4.648698 2.675244 3.403698 39 H 6.179861 5.875679 4.633377 2.675766 3.403951 40 H 3.778432 4.022923 2.686395 4.593771 2.150863 41 H 4.904303 7.144044 6.284359 9.742292 6.906740 42 H 7.650931 10.059165 9.629537 13.899840 10.611832 43 H 6.517605 8.772672 8.654749 13.586538 9.854621 44 H 3.356910 5.096166 4.951601 9.788280 6.059726 45 H 2.578834 3.930204 3.508447 8.030093 4.422944 46 H 2.771847 4.806205 4.202802 8.591011 5.103303 47 H 2.697499 4.501182 4.416779 9.468470 5.611717 48 H 3.440353 5.716571 5.412690 10.250133 6.538760 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407652 1.399667 0.000000 24 C 2.789129 2.426585 1.399114 0.000000 25 C 2.414321 2.789101 2.407620 1.386131 0.000000 26 C 8.006316 9.043014 8.998934 7.905682 6.703382 27 C 8.679789 9.582233 9.339070 8.133340 7.057989 28 C 10.062993 10.965574 10.699688 9.473849 8.422873 29 C 10.818806 11.821067 11.682087 10.511745 9.379285 30 C 10.293926 11.396695 11.420283 10.344043 9.122009 31 C 8.937349 10.064523 10.148227 9.122576 7.868169 32 H 7.951915 8.385099 8.109399 7.360893 6.873066 33 H 9.046146 10.004067 10.065805 9.180606 8.133468 34 H 5.092848 5.979310 5.819177 4.710011 3.527879 35 H 6.793372 8.061482 8.385833 7.534752 6.162476 36 H 2.942638 4.261970 5.272388 5.281374 4.281190 37 H 1.084417 2.133443 3.385731 3.873310 3.401902 38 H 2.146906 1.083867 2.157477 3.408333 3.872942 39 H 3.873104 3.408447 2.156919 1.083982 2.147666 40 H 3.395599 3.872656 3.390814 2.142506 1.083571 41 H 8.240208 9.027731 8.652620 7.394142 6.420618 42 H 11.896830 12.887957 12.720995 11.531021 10.420473 43 H 11.021283 12.176222 12.283193 11.253321 9.998557 44 H 6.997052 8.149353 8.469731 7.717712 6.493564 45 H 5.341308 6.428882 6.724597 6.024138 4.851250 46 H 6.462048 7.449175 7.319573 6.159836 4.928362 47 H 6.817073 7.974586 8.117454 7.144886 5.828547 48 H 7.844359 8.946514 8.938447 7.825033 6.542925 26 27 28 29 30 26 C 0.000000 27 C 1.393739 0.000000 28 C 2.405811 1.385326 0.000000 29 C 2.825142 2.428869 1.384962 0.000000 30 C 2.442995 2.785980 2.380802 1.390391 0.000000 31 C 1.394871 2.378969 2.720557 2.394028 1.384299 32 H 5.561926 5.495518 6.274119 7.041933 7.094941 33 H 3.048076 3.539530 3.914383 3.897621 3.446098 34 H 3.196811 3.609038 4.993413 5.876929 5.634999 35 H 2.758217 4.039919 4.998476 5.055443 4.099245 36 H 7.296788 8.316408 9.605187 10.031078 9.209059 37 H 8.304771 9.118929 10.487713 11.129115 10.479912 38 H 10.014324 10.598345 11.982550 12.807894 12.337801 39 H 8.132888 8.176148 9.463665 10.594395 10.568295 40 H 5.898938 6.138764 7.481951 8.487301 8.321053 41 H 2.145991 1.081636 2.146037 3.402902 3.867510 42 H 3.908121 3.404798 2.147608 1.083163 2.162272 43 H 3.410096 3.868879 3.377350 2.162244 1.083391 44 H 2.752024 3.992052 4.927479 4.986625 4.058122 45 H 3.461346 4.469268 5.690150 6.121491 5.430716 46 H 3.332346 3.678406 4.770881 5.476436 5.248631 47 H 4.010312 4.743070 5.666985 5.990336 5.426011 48 H 2.668817 3.205826 3.956854 4.271324 3.876169 31 32 33 34 35 31 C 0.000000 32 H 6.402701 0.000000 33 H 2.984527 4.162588 0.000000 34 H 4.434872 5.021174 4.936196 0.000000 35 H 2.823600 7.125705 4.719578 3.491858 0.000000 36 H 7.845580 8.831594 8.538754 5.237049 5.212252 37 H 9.101222 8.409731 9.218304 5.623322 6.806180 38 H 10.991016 9.131396 10.836054 7.000026 8.928299 39 H 9.423243 7.408902 9.460269 4.996438 8.072303 40 H 7.125188 6.520570 7.560764 2.753207 5.623818 41 H 3.366999 5.156469 4.121482 3.169271 4.522438 42 H 3.386795 7.800786 4.659661 6.930314 6.062772 43 H 2.135581 7.887676 3.963379 6.556593 4.571942 44 H 2.820973 5.160796 2.697718 3.633240 2.563480 45 H 4.113590 4.604302 3.797351 2.539294 3.069956 46 H 4.259111 7.388445 6.178229 2.648981 3.061366 47 H 4.433053 8.585669 6.758419 3.890523 2.512763 48 H 3.077184 7.833830 5.640224 3.743872 2.474038 36 37 38 39 40 36 H 0.000000 37 H 2.336646 0.000000 38 H 4.727000 2.457520 0.000000 39 H 6.291751 4.957250 4.303270 0.000000 40 H 4.747334 4.297991 4.956505 2.472231 0.000000 41 H 8.219785 8.790869 10.066158 7.334446 5.456676 42 H 11.095013 12.212190 13.879281 11.572928 9.508797 43 H 9.718838 11.123546 13.085542 11.529990 9.239154 44 H 5.986304 7.000373 8.945597 8.242373 6.075854 45 H 4.835776 5.446832 7.240942 6.598766 4.560801 46 H 5.817087 6.899537 8.476166 6.381080 4.040939 47 H 5.393161 7.007546 8.908487 7.555895 5.157673 48 H 6.714388 8.126012 9.937051 8.086128 5.700468 41 42 43 44 45 41 H 0.000000 42 H 4.287844 0.000000 43 H 4.950492 2.518622 0.000000 44 H 4.474827 5.983549 4.537972 0.000000 45 H 4.538640 7.176648 6.087149 1.772043 0.000000 46 H 3.517938 6.436383 6.083124 4.762113 4.410737 47 H 4.911865 6.909872 6.006531 4.907709 4.852643 48 H 3.563722 5.172627 4.574471 4.424468 4.755954 46 47 48 46 H 0.000000 47 H 1.775998 0.000000 48 H 1.774574 1.771214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319488 0.0729777 0.0655441 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4912936949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4488379797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000058 -0.000008 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3664 3568. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1110 589. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004906 0.000001440 0.000000211 2 9 0.000000545 0.000001045 0.000003776 3 9 -0.000002298 -0.000000686 0.000000020 4 8 0.000001791 -0.000003128 0.000001089 5 7 0.000000940 -0.000006085 -0.000003603 6 7 0.000000447 0.000000188 0.000001598 7 7 0.000008880 0.000002544 -0.000000801 8 7 0.000005530 -0.000000655 -0.000003483 9 7 0.000003427 -0.000006626 0.000000623 10 6 0.000000493 -0.000000300 -0.000000869 11 6 0.000000022 -0.000005473 0.000000187 12 6 -0.000001926 0.000001948 0.000003028 13 6 -0.000006210 0.000007283 -0.000001220 14 6 0.000002722 0.000003741 0.000000874 15 6 -0.000006099 0.000003418 -0.000000370 16 6 -0.000004112 0.000001499 0.000002434 17 6 0.000008055 0.000001431 0.000000517 18 6 -0.000008663 0.000000492 0.000005676 19 6 -0.000010248 0.000006450 -0.000009024 20 6 -0.000004282 0.000001260 -0.000000498 21 6 -0.000002180 0.000002840 -0.000005167 22 6 0.000003623 -0.000004818 -0.000001715 23 6 0.000002368 -0.000006029 0.000002410 24 6 -0.000002787 -0.000001422 0.000002070 25 6 0.000004549 -0.000000525 -0.000002176 26 6 0.000003678 -0.000000437 -0.000002696 27 6 -0.000000161 0.000000764 -0.000001816 28 6 -0.000001620 -0.000001765 0.000004132 29 6 0.000000787 0.000000349 -0.000004873 30 6 0.000000422 0.000001544 0.000002678 31 6 -0.000001898 0.000004842 -0.000001078 32 1 0.000001544 -0.000002162 -0.000002589 33 1 0.000002440 0.000003945 0.000001063 34 1 0.000002816 -0.000002567 0.000004654 35 1 -0.000001971 0.000001042 0.000002264 36 1 0.000002270 0.000001442 -0.000000231 37 1 0.000004895 -0.000001501 -0.000001532 38 1 0.000002157 -0.000001235 -0.000000497 39 1 -0.000001196 -0.000001791 -0.000000793 40 1 -0.000001640 -0.000001822 0.000001026 41 1 -0.000001634 0.000001460 -0.000000019 42 1 -0.000001382 0.000001276 0.000001340 43 1 -0.000000964 0.000001427 0.000002173 44 1 0.000004466 -0.000003544 0.000000639 45 1 -0.000000120 -0.000000099 -0.000001860 46 1 0.000000900 -0.000002270 -0.000000647 47 1 -0.000002077 0.000000875 0.000000096 48 1 -0.000001390 0.000000394 0.000002978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010248 RMS 0.000003174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009653 RMS 0.000002012 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 DE= 2.13D-09 DEPred=-2.55D-10 R=-8.33D+00 Trust test=-8.33D+00 RLast= 3.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00054 0.00271 0.00338 Eigenvalues --- 0.00443 0.00477 0.00669 0.00750 0.00843 Eigenvalues --- 0.01132 0.01303 0.01343 0.01640 0.01666 Eigenvalues --- 0.01700 0.01723 0.01858 0.01934 0.01973 Eigenvalues --- 0.02049 0.02101 0.02150 0.02194 0.02222 Eigenvalues --- 0.02279 0.02295 0.02408 0.02469 0.02722 Eigenvalues --- 0.02811 0.02941 0.03352 0.03395 0.03946 Eigenvalues --- 0.04148 0.04364 0.04524 0.05115 0.05139 Eigenvalues --- 0.05380 0.05470 0.05812 0.05851 0.06023 Eigenvalues --- 0.06670 0.07542 0.07821 0.07956 0.09843 Eigenvalues --- 0.09885 0.11218 0.11986 0.12304 0.12922 Eigenvalues --- 0.13283 0.13862 0.14198 0.14556 0.14820 Eigenvalues --- 0.15038 0.15230 0.15325 0.15489 0.15800 Eigenvalues --- 0.16009 0.16433 0.17123 0.17724 0.18080 Eigenvalues --- 0.18924 0.19408 0.19986 0.20228 0.20787 Eigenvalues --- 0.21294 0.21717 0.22094 0.22306 0.22825 Eigenvalues --- 0.23169 0.23851 0.24449 0.24939 0.25266 Eigenvalues --- 0.25811 0.26582 0.26977 0.28388 0.29125 Eigenvalues --- 0.29778 0.30150 0.30258 0.31584 0.32347 Eigenvalues --- 0.33338 0.33484 0.33863 0.34088 0.34448 Eigenvalues --- 0.34880 0.34954 0.35093 0.35255 0.35425 Eigenvalues --- 0.35562 0.35614 0.35751 0.35837 0.36067 Eigenvalues --- 0.36643 0.36853 0.36885 0.37217 0.38141 Eigenvalues --- 0.38356 0.39709 0.41197 0.41941 0.42104 Eigenvalues --- 0.42508 0.43269 0.44206 0.45054 0.45636 Eigenvalues --- 0.46095 0.46926 0.47050 0.47694 0.48158 Eigenvalues --- 0.49099 0.49780 0.51974 0.52184 0.56654 Eigenvalues --- 0.61446 0.63469 1.24854 Eigenvalue 1 is 1.25D-10 Eigenvector: D59 D56 D58 D55 D57 1 -0.26852 -0.25775 -0.25463 -0.24387 -0.23668 D62 D54 D61 D60 D106 1 -0.22605 -0.22592 -0.21216 -0.19421 -0.15089 Eigenvalue 2 is 2.41D-06 Eigenvector: D93 D91 D76 D65 D52 1 -0.19241 0.18932 -0.18651 0.18271 -0.18117 D38 D63 D25 D48 D11 1 -0.17891 0.17739 -0.16730 -0.16567 0.16430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 252 251 250 249 248 RFO step: Lambda=-1.86938537D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00218 -0.00316 0.06861 0.61465 0.31772 Iteration 1 RMS(Cart)= 0.00005867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00001 0.00000 0.00001 3.27560 R2 3.24667 0.00000 0.00001 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65378 0.00001 0.00002 0.00000 0.00002 2.65380 R6 1.84091 0.00000 0.00001 0.00000 0.00001 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49707 0.00000 0.00001 0.00000 0.00001 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00001 2.46211 R14 2.60714 0.00000 0.00001 0.00000 0.00000 2.60714 R15 2.19176 0.00001 0.00000 0.00000 0.00000 2.19176 R16 2.04246 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93582 0.00000 -0.00002 0.00001 -0.00001 2.93581 R19 2.06055 0.00000 -0.00001 0.00000 -0.00001 2.06054 R20 2.06042 0.00000 -0.00001 0.00000 -0.00001 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95526 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90169 0.00000 0.00001 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06361 0.00000 0.00001 0.00000 0.00001 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 -0.00001 0.00000 0.00000 2.06411 R29 2.58136 -0.00001 -0.00002 0.00000 -0.00001 2.58135 R30 2.04048 0.00000 -0.00001 0.00000 -0.00001 2.04047 R31 2.78677 0.00000 -0.00001 0.00000 -0.00001 2.78676 R32 2.71269 -0.00001 -0.00003 0.00000 -0.00003 2.71266 R33 2.64604 -0.00001 -0.00001 0.00000 -0.00001 2.64603 R34 2.64528 0.00000 0.00001 0.00000 0.00001 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04925 0.00000 -0.00001 0.00000 -0.00001 2.04924 R37 2.64499 -0.00001 -0.00001 -0.00001 -0.00002 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 -0.00001 2.64393 R40 2.61941 0.00000 0.00000 0.00000 0.00000 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 -0.00001 0.00000 0.00000 2.04765 R43 2.63379 0.00000 -0.00001 0.00000 -0.00001 2.63378 R44 2.63592 0.00000 0.00000 -0.00001 0.00000 2.63592 R45 2.61789 0.00000 -0.00001 0.00000 -0.00001 2.61788 R46 2.04399 0.00000 0.00000 0.00000 -0.00001 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00001 2.61721 R48 2.62746 0.00000 0.00001 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56329 0.00000 -0.00001 0.00000 -0.00001 1.56328 A2 1.86091 0.00001 0.00002 0.00000 0.00002 1.86093 A3 1.91280 0.00000 -0.00001 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25581 0.00000 0.00001 0.00000 0.00001 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78570 0.00000 -0.00001 0.00000 -0.00001 1.78569 A8 1.95776 0.00000 -0.00001 0.00000 -0.00001 1.95774 A9 2.00903 0.00000 0.00001 0.00000 0.00001 2.00904 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 -0.00001 0.00000 -0.00001 2.15139 A12 1.92894 0.00000 0.00001 0.00000 0.00000 1.92895 A13 2.14434 0.00000 0.00002 0.00000 0.00003 2.14436 A14 2.20988 0.00000 -0.00003 0.00000 -0.00003 2.20985 A15 1.95452 0.00000 -0.00001 0.00000 -0.00001 1.95450 A16 1.90090 0.00000 0.00001 0.00001 0.00001 1.90091 A17 1.86002 0.00000 0.00002 0.00000 0.00001 1.86003 A18 1.93124 0.00000 -0.00002 0.00000 -0.00002 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00001 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91366 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00001 0.00000 0.00001 1.91510 A25 1.90806 0.00000 -0.00001 0.00000 -0.00001 1.90804 A26 1.92749 0.00000 0.00001 0.00000 0.00001 1.92750 A27 1.94402 0.00000 0.00001 0.00000 0.00001 1.94403 A28 1.92665 0.00000 0.00000 -0.00001 0.00000 1.92665 A29 1.88488 0.00000 0.00002 0.00000 0.00001 1.88489 A30 1.91488 0.00000 -0.00001 0.00001 -0.00001 1.91487 A31 1.90230 0.00000 -0.00001 0.00000 -0.00001 1.90230 A32 1.88992 0.00000 -0.00001 0.00000 -0.00001 1.88992 A33 1.92271 0.00000 0.00001 0.00000 0.00001 1.92272 A34 1.92544 0.00000 0.00001 0.00000 0.00001 1.92545 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 -0.00001 0.00000 -0.00001 1.89873 A37 1.89660 0.00000 -0.00001 0.00000 -0.00001 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98473 0.00000 0.00001 0.00000 0.00001 1.98474 A40 2.14617 0.00000 0.00001 0.00000 0.00001 2.14617 A41 2.15219 -0.00001 -0.00002 0.00000 -0.00002 2.15218 A42 1.92595 0.00000 0.00001 0.00000 0.00001 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24719 0.00000 -0.00001 0.00000 -0.00001 2.24718 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11341 0.00000 -0.00001 0.00000 -0.00002 2.11339 A49 2.09041 0.00001 0.00002 0.00000 0.00002 2.09043 A50 2.07936 0.00000 -0.00001 0.00000 -0.00001 2.07935 A51 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A53 2.07649 0.00000 -0.00001 0.00000 -0.00001 2.07648 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09930 0.00000 0.00001 0.00000 0.00001 2.09931 A56 2.09585 0.00000 -0.00001 0.00000 -0.00001 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00001 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00001 0.00000 0.00001 2.08798 A61 2.09559 0.00000 -0.00001 0.00000 -0.00001 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10631 0.00000 0.00000 0.00000 -0.00001 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09916 0.00000 0.00001 0.00000 0.00001 2.09917 A67 2.13980 0.00000 -0.00002 0.00000 -0.00002 2.13978 A68 2.04380 0.00000 0.00001 0.00000 0.00001 2.04381 A69 2.09305 0.00000 0.00000 0.00000 -0.00001 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10134 0.00000 0.00001 0.00000 0.00001 2.10135 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13815 0.00000 0.00001 0.00000 0.00001 2.13816 A75 2.06209 0.00000 -0.00001 0.00000 -0.00001 2.06208 A76 2.10239 0.00000 0.00001 0.00000 0.00001 2.10240 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11871 A78 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3.13836 0.00000 -0.00005 0.00000 -0.00004 3.13831 D105 -0.02231 0.00000 0.00001 0.00000 0.00001 -0.02230 D106 3.10855 0.00000 0.00002 -0.00001 0.00001 3.10856 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00196 0.00000 0.00003 -0.00001 0.00002 -0.00194 D109 3.13923 0.00000 0.00002 0.00000 0.00002 3.13925 D110 -0.00039 0.00000 0.00002 0.00001 0.00002 -0.00037 D111 0.00266 0.00000 0.00003 0.00000 0.00003 0.00268 D112 -3.13696 0.00000 0.00003 0.00000 0.00003 -3.13693 D113 -3.14048 0.00000 0.00001 0.00000 0.00001 -3.14047 D114 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D115 -0.00087 0.00000 0.00001 -0.00001 0.00000 -0.00086 D116 3.14015 0.00000 -0.00001 0.00000 -0.00001 3.14014 D117 0.00069 0.00000 -0.00002 0.00000 -0.00002 0.00067 D118 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14033 D120 0.00016 0.00000 0.00002 0.00001 0.00003 0.00018 D121 3.13179 0.00000 0.00001 0.00000 0.00001 3.13180 D122 0.00075 0.00000 0.00000 0.00001 0.00001 0.00075 D123 -0.00871 0.00000 -0.00001 -0.00001 -0.00002 -0.00873 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.493959D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927245 6.676615 2 9 0 -2.008212 10.811978 2.835802 3 9 0 2.410635 9.471178 -0.001266 4 8 0 1.072961 8.393571 4.469781 5 7 0 1.117553 11.168646 5.085059 6 7 0 2.150446 10.905414 5.917309 7 7 0 2.702077 12.547882 4.464186 8 7 0 -0.511193 7.358203 6.485993 9 7 0 3.789619 4.282803 11.979364 10 6 0 3.071516 11.757035 5.506376 11 6 0 1.466672 12.143148 4.227436 12 6 0 -0.105003 10.395899 5.144855 13 6 0 -0.064665 9.168943 4.192745 14 6 0 -1.365137 8.318989 4.371644 15 6 0 -1.373259 7.103722 3.433105 16 6 0 -1.499135 7.858954 5.799880 17 6 0 -2.209186 7.235610 8.040151 18 6 0 -0.890799 7.007274 7.765113 19 6 0 2.997905 4.745153 11.268993 20 6 0 0.109873 6.429479 8.681368 21 6 0 -0.108309 6.399056 10.064151 22 6 0 0.832880 5.844390 10.916439 23 6 0 2.017667 5.317007 10.389951 24 6 0 2.251539 5.349777 9.010917 25 6 0 1.300917 5.903272 8.167522 26 6 0 0.061703 9.652647 2.750732 27 6 0 1.187185 9.326273 1.996234 28 6 0 1.312089 9.800855 0.700748 29 6 0 0.351375 10.601351 0.105463 30 6 0 -0.777117 10.933148 0.846818 31 6 0 -0.900388 10.457888 2.141117 32 1 0 4.041864 11.814022 5.978970 33 1 0 0.798874 12.522189 3.467296 34 1 0 0.906298 7.948036 5.319921 35 1 0 -2.219956 8.956327 4.135326 36 1 0 -2.757668 7.021935 8.945368 37 1 0 -1.011551 6.826220 10.485612 38 1 0 0.658287 5.826291 11.985998 39 1 0 3.170417 4.941431 8.606032 40 1 0 1.475874 5.925032 7.098392 41 1 0 1.960846 8.706582 2.429085 42 1 0 0.483689 10.955200 -0.909684 43 1 0 -1.560740 11.556307 0.432879 44 1 0 -0.945955 11.045297 4.899831 45 1 0 -0.211067 10.061029 6.177048 46 1 0 -0.493687 6.482377 3.614184 47 1 0 -2.269520 6.501844 3.599582 48 1 0 -1.364706 7.426099 2.389518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903375 0.000000 3 F 8.727871 5.419679 0.000000 4 O 4.649580 4.244080 4.789662 0.000000 5 N 5.471320 3.867400 5.515810 2.842815 0.000000 6 N 5.991642 5.176761 6.095429 3.092841 1.352331 7 N 7.660130 5.277483 5.430590 4.462326 2.190546 8 N 2.553211 5.243426 7.422012 2.765256 4.374346 9 N 9.348974 12.643168 13.128455 8.981786 10.103773 10 C 7.267294 5.816248 5.999668 4.047424 2.083670 11 C 6.607561 3.972843 5.090423 3.777971 1.344267 12 C 4.096380 3.021101 5.802250 2.419223 1.447536 13 C 4.035570 2.884135 4.879363 1.404331 2.488509 14 C 2.848839 2.997891 5.891208 2.441212 3.846200 15 C 3.717755 3.809344 5.631838 2.953371 5.045464 16 C 1.733373 4.214886 7.179057 2.944598 4.279263 17 C 1.718067 6.317914 9.539648 4.986071 5.938732 18 C 2.539663 6.326333 8.791298 4.078895 5.341646 19 C 8.191769 11.531968 12.235151 7.952713 9.112520 20 C 3.986148 7.606788 9.483331 4.745805 6.033951 21 C 4.704411 8.679432 10.821073 6.055615 7.003077 22 C 6.078716 9.901789 11.612027 6.936524 7.901502 23 C 6.760749 10.171902 11.197721 6.738407 7.949451 24 C 6.292549 9.279718 9.911140 5.592463 7.110382 25 C 4.975530 7.966992 8.982790 4.463949 6.104045 26 C 5.264979 2.373991 3.622693 2.358611 2.976938 27 C 6.429318 3.622535 2.346877 2.646019 3.597225 28 C 7.599612 4.074952 1.344735 4.030291 4.596834 29 C 7.843143 3.614799 2.351432 4.943911 5.070033 30 C 6.923263 2.342293 3.608098 4.795634 4.648433 31 C 5.599410 1.354712 4.065252 3.684859 3.639239 32 H 8.067296 6.891083 6.626692 4.774046 3.125248 33 H 6.766874 3.347139 4.892583 4.257416 2.133258 34 H 4.128509 4.781985 5.735680 0.974175 3.236065 35 H 2.848607 2.275310 6.230477 3.357359 4.115255 36 H 2.454007 7.228617 10.618494 6.048635 6.864004 37 H 4.432421 8.683271 11.343799 6.556829 7.249533 38 H 6.777502 10.756085 12.651103 7.953389 8.739259 39 H 7.115047 9.725075 9.756098 5.781450 7.442426 40 H 4.914922 7.361438 7.990874 3.628446 5.628267 41 H 6.571774 4.511268 2.587184 2.247388 3.718481 42 H 8.877327 4.500973 2.596280 5.987306 6.031939 43 H 7.362427 2.555054 4.506447 5.765055 5.382036 44 H 4.131474 2.333032 6.145347 3.360449 2.075474 45 H 3.541334 3.867503 6.737419 2.709964 2.045602 46 H 4.208570 4.652430 5.517200 2.615166 5.169206 47 H 3.467440 4.385077 6.609607 3.938027 5.954658 48 H 4.613164 3.475262 4.914407 3.347495 5.237768 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471065 6.430052 0.000000 9 N 9.126575 11.223733 7.624447 0.000000 10 C 1.320036 1.359442 5.757184 9.913596 0.000000 11 C 2.203453 1.321396 5.648781 11.281556 2.088132 12 C 2.437897 3.601950 3.345330 9.962356 3.474718 13 C 3.300934 4.375588 2.955867 9.968014 4.273111 14 C 4.630118 5.868077 2.474429 10.036917 5.726400 15 C 5.748098 6.878254 3.182459 10.375521 6.760754 16 C 4.755434 6.435862 1.302894 8.885145 6.014319 17 C 6.081144 8.070208 2.305128 7.760292 7.399264 18 C 5.278167 7.382629 1.379637 6.862141 6.584988 19 C 8.204116 10.357388 6.482198 1.159830 9.076324 20 C 5.642513 7.870134 2.463316 5.387534 6.872755 21 C 6.527292 8.778721 3.726325 4.831191 7.719621 22 C 7.234725 9.490115 4.871038 3.508656 8.321036 23 C 7.159082 9.373829 5.079617 2.595308 8.150697 24 C 6.359696 8.525753 4.247553 3.509388 7.348954 25 C 5.550367 7.734907 2.868467 4.832153 6.669577 26 C 3.994932 4.276668 4.420957 11.309299 4.591405 27 C 4.335480 4.331796 5.188037 11.483560 4.666948 28 C 5.397722 4.862272 6.539111 12.798213 5.478711 29 C 6.091524 5.321020 7.209244 13.882907 6.156674 30 C 5.855022 5.272335 6.682159 13.748301 6.099365 31 C 4.875192 4.768908 5.351398 12.526729 5.365517 32 H 2.099245 2.151314 6.390752 9.632633 1.080818 33 H 3.231605 2.148635 6.123362 12.218320 3.147731 34 H 3.263565 5.011556 1.927928 8.129923 4.385363 35 H 5.106351 6.101953 3.316551 10.930954 6.141939 36 H 6.952707 8.968049 3.347873 7.718480 8.259977 37 H 6.892564 9.098682 4.065749 5.634847 8.110312 38 H 8.053137 10.292450 5.827906 3.491080 9.109495 39 H 6.621077 8.673657 4.887700 3.492359 7.487997 40 H 5.162771 7.232203 2.525361 5.645726 6.252427 41 H 4.127774 4.409835 4.938381 10.682793 4.473094 42 H 7.027688 6.027965 8.283974 14.885484 6.964597 43 H 6.653987 5.950317 7.440821 14.657815 6.873024 44 H 3.262289 3.969344 4.037275 10.875513 4.124869 45 H 2.521347 4.195801 2.736931 9.113740 3.755208 46 H 5.644384 6.908384 3.002443 9.651998 6.641767 47 H 6.655778 7.875208 3.486608 10.576297 7.731724 48 H 6.075133 6.861169 4.184998 11.331925 6.939155 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345458 1.553563 0.000000 14 C 4.760686 2.549381 1.563858 0.000000 15 C 5.838834 3.921350 2.560197 1.535512 0.000000 16 C 5.442694 2.967954 2.521241 1.506468 2.487538 17 C 7.220295 4.774699 4.810330 3.917151 4.684127 18 C 6.667085 4.354997 4.256421 3.668954 4.359858 19 C 10.327561 8.891796 8.889462 8.909650 9.277449 20 C 7.370511 5.318419 5.261451 4.931493 5.495321 21 C 8.339209 6.338315 6.492117 6.137622 6.787299 22 C 9.209713 7.409929 7.554224 7.334116 7.902738 23 C 9.212839 7.603415 7.588075 7.528299 7.942824 24 C 8.345514 6.779607 6.570054 6.589341 6.879497 25 C 7.381585 5.594356 5.322431 5.229935 5.568393 26 C 3.218259 2.512377 1.526218 2.538084 3.003626 27 C 3.604325 3.567585 2.533090 3.629261 3.682418 28 C 4.236480 4.702373 3.806417 4.779011 4.685232 29 C 4.540010 5.064184 4.350950 5.133799 5.126498 30 C 4.234061 4.383320 3.849057 4.427640 4.659267 31 C 3.577122 3.107880 2.563004 3.125081 3.625364 32 H 3.131742 4.461315 5.201021 6.635842 7.615242 33 H 1.080481 2.855225 3.537829 4.813281 5.837732 34 H 4.371099 2.654319 1.924554 2.489227 3.077227 35 H 4.873966 2.750371 2.166514 1.092137 2.154567 36 H 8.144370 5.732728 5.869356 4.953832 5.684042 37 H 8.577650 6.487536 6.781233 6.303490 7.067227 38 H 10.037502 8.262274 8.510627 8.263545 8.883186 39 H 8.598812 7.242882 6.914819 7.064644 7.216625 40 H 6.848901 5.128755 4.619416 4.608419 4.789697 41 H 3.910021 3.807483 2.725247 3.871166 3.833206 42 H 5.363533 6.108749 5.433801 6.185483 6.094420 43 H 4.889608 5.066402 4.698334 5.102192 5.372338 44 H 2.734623 1.090392 2.190284 2.808460 4.227279 45 H 3.309232 1.090326 2.180530 2.761533 4.198284 46 H 6.021911 4.220151 2.781444 2.169404 1.092019 47 H 6.795414 4.715576 3.510932 2.171637 1.092362 48 H 5.800448 4.242457 2.824755 2.173955 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365990 0.000000 19 C 7.735007 6.613743 5.702314 0.000000 20 C 3.596565 2.537527 1.474692 4.227705 0.000000 21 C 4.716960 3.034812 2.503557 3.719624 1.400221 22 C 5.972934 4.411654 3.775477 2.453558 2.420870 23 C 6.316498 5.202777 4.266844 1.435478 2.792227 24 C 5.538437 4.939314 3.764786 2.453883 2.420969 25 C 4.155804 3.756617 2.486840 3.720233 1.399827 26 C 3.866634 6.243153 5.748850 10.259900 6.750080 27 C 4.882322 7.241211 6.555588 10.499973 7.364988 28 C 6.138006 8.535028 7.909619 11.835958 8.746531 29 C 6.585706 8.991327 8.551645 12.881133 9.539864 30 C 5.874079 8.213809 7.955389 12.695031 9.080197 31 C 4.527637 6.847965 6.598193 11.452080 7.747489 32 H 6.810089 8.017851 7.115215 8.890618 7.194220 33 H 5.698031 7.609687 7.193088 11.233188 8.048751 34 H 2.454466 4.196837 3.177035 7.072816 3.773544 35 H 2.120035 4.267158 4.329067 9.790264 5.699085 36 H 3.489786 1.079772 2.208714 6.611322 2.939981 37 H 4.822900 2.753581 2.729190 4.584786 2.161086 38 H 6.859610 5.077233 4.648684 2.675214 3.403700 39 H 6.179899 5.875680 4.633393 2.675752 3.403953 40 H 3.778474 4.022958 2.686430 4.593757 2.150870 41 H 4.904304 7.144017 6.284323 9.742298 6.906688 42 H 7.650920 10.059149 9.629509 13.899861 10.611794 43 H 6.517585 8.772656 8.654720 13.586553 9.854587 44 H 3.356915 5.096182 4.951617 9.788364 6.059750 45 H 2.578859 3.930219 3.508476 8.030189 4.422983 46 H 2.771850 4.806192 4.202787 8.590999 5.103277 47 H 2.697508 4.501189 4.416783 9.468452 5.611711 48 H 3.440349 5.716563 5.412673 10.250118 6.538732 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407644 1.399658 0.000000 24 C 2.789116 2.426571 1.399109 0.000000 25 C 2.414316 2.789098 2.407619 1.386129 0.000000 26 C 8.006302 9.043026 8.998958 7.905694 6.703363 27 C 8.679758 9.582229 9.339080 8.133336 7.057951 28 C 10.062957 10.965565 10.699692 9.473836 8.422826 29 C 10.818784 11.821072 11.682103 10.511744 9.379253 30 C 10.293908 11.396703 11.420301 10.344047 9.121984 31 C 8.937336 10.064535 10.148250 9.122587 7.868152 32 H 7.952012 8.385266 8.109582 7.361007 6.873100 33 H 9.046228 10.004194 10.065946 9.180712 8.133525 34 H 5.092787 5.979275 5.819163 4.709997 3.527834 35 H 6.793354 8.061480 8.385848 7.534777 6.162491 36 H 2.942576 4.261897 5.272326 5.281341 4.281186 37 H 1.084410 2.133432 3.385712 3.873289 3.401894 38 H 2.146910 1.083867 2.157464 3.408317 3.872939 39 H 3.873090 3.408430 2.156909 1.083981 2.147664 40 H 3.395594 3.872651 3.390811 2.142505 1.083569 41 H 8.240165 9.027714 8.652620 7.394130 6.420569 42 H 11.896805 12.887960 12.721009 11.531019 10.420437 43 H 11.021262 12.176225 12.283206 11.253321 9.998529 44 H 6.997100 8.149433 8.469816 7.717768 6.493586 45 H 5.341365 6.428973 6.724697 6.024213 4.851291 46 H 6.462007 7.449143 7.319563 6.159852 4.928372 47 H 6.817041 7.974555 8.117446 7.144913 5.828583 48 H 7.844320 8.946484 8.938437 7.825041 6.542926 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405798 1.385321 0.000000 29 C 2.825137 2.428871 1.384965 0.000000 30 C 2.442988 2.785980 2.380800 1.390393 0.000000 31 C 1.394869 2.378970 2.720553 2.394030 1.384297 32 H 5.561901 5.495478 6.274085 7.041901 7.094893 33 H 3.048140 3.539589 3.914440 3.897666 3.446115 34 H 3.196838 3.609063 4.993433 5.876955 5.635019 35 H 2.758248 4.039949 4.998490 5.055457 4.099255 36 H 7.296782 8.316388 9.605160 10.031067 9.209055 37 H 8.304754 9.118895 10.487675 11.129092 10.479894 38 H 10.014343 10.598349 11.982550 12.807908 12.337817 39 H 8.132909 8.176154 9.463662 10.594403 10.568307 40 H 5.898910 6.138713 7.481890 8.487256 8.321020 41 H 2.145982 1.081633 2.146036 3.402906 3.867507 42 H 3.908115 3.404801 2.147615 1.083162 2.162272 43 H 3.410086 3.868878 3.377353 2.162250 1.083391 44 H 2.751995 3.992017 4.927443 4.986594 4.058078 45 H 3.461333 4.469249 5.690129 6.121474 5.430687 46 H 3.332360 3.678429 4.770874 5.476423 5.248620 47 H 4.010325 4.743093 5.666978 5.990319 5.425996 48 H 2.668827 3.205851 3.956848 4.271308 3.876155 31 32 33 34 35 31 C 0.000000 32 H 6.402661 0.000000 33 H 2.984557 4.162570 0.000000 34 H 4.434892 5.021152 4.936257 0.000000 35 H 2.823617 7.125716 4.719637 3.491902 0.000000 36 H 7.845578 8.831605 8.538798 5.237000 5.212247 37 H 9.101207 8.409815 9.218376 5.623253 6.806154 38 H 10.991034 9.131588 10.836194 6.999992 8.928296 39 H 9.423262 7.409006 9.460376 4.996442 8.072344 40 H 7.125165 6.520552 7.560798 2.753165 5.623849 41 H 3.366995 5.156404 4.121519 3.169290 4.522470 42 H 3.386794 7.800753 4.659695 6.930341 6.062782 43 H 2.135572 7.887631 3.963382 6.556606 4.571934 44 H 2.820927 5.160797 2.697739 3.633227 2.563462 45 H 4.113563 4.604306 3.797374 2.539273 3.069957 46 H 4.259110 7.388496 6.178319 2.649085 3.061376 47 H 4.433049 8.585702 6.758484 3.890612 2.512761 48 H 3.077180 7.833839 5.640286 3.743948 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726916 2.457514 0.000000 39 H 6.291728 4.957228 4.303249 0.000000 40 H 4.747356 4.297986 4.956500 2.472231 0.000000 41 H 8.219754 8.790821 10.066147 7.334446 5.456615 42 H 11.095001 12.212166 13.879295 11.572933 9.508749 43 H 9.718830 11.123523 13.085554 11.529998 9.239121 44 H 5.986328 7.000419 8.945691 8.242428 6.075857 45 H 4.835790 5.446879 7.241041 6.598839 4.560824 46 H 5.817066 6.899488 8.476129 6.381122 4.040979 47 H 5.393164 7.007504 8.908445 7.555948 5.157748 48 H 6.714378 8.125966 9.937018 8.086159 5.700491 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950489 2.518630 0.000000 44 H 4.474781 5.983516 4.537923 0.000000 45 H 4.538608 7.176629 6.087114 1.772041 0.000000 46 H 3.517994 6.436365 6.083097 4.762107 4.410771 47 H 4.911917 6.909850 6.006495 4.907691 4.852666 48 H 3.563776 5.172606 4.574438 4.424434 4.755957 46 47 48 46 H 0.000000 47 H 1.775999 0.000000 48 H 1.774568 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319498 0.0729772 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4921575659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4497018518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000076 -0.000001 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3652 1034. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2848 2399. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 0.000002321 0.000000040 2 9 -0.000000408 0.000002081 0.000001495 3 9 -0.000002086 -0.000000323 -0.000000336 4 8 -0.000001845 -0.000000830 0.000001755 5 7 -0.000001760 -0.000000763 -0.000000772 6 7 0.000001878 -0.000000172 -0.000000776 7 7 0.000002671 -0.000000713 0.000000480 8 7 -0.000001244 0.000000728 -0.000001991 9 7 0.000000245 -0.000002510 -0.000001426 10 6 0.000003536 -0.000001351 -0.000000379 11 6 0.000002007 -0.000002071 -0.000000845 12 6 0.000000368 -0.000000255 -0.000000121 13 6 0.000002389 0.000000970 0.000001083 14 6 -0.000000827 0.000002326 0.000001012 15 6 -0.000001946 0.000000336 -0.000000089 16 6 -0.000000358 0.000000829 0.000000833 17 6 0.000001306 0.000000058 0.000000677 18 6 -0.000000974 0.000000910 0.000002471 19 6 -0.000000019 -0.000004753 -0.000002350 20 6 0.000001552 -0.000000121 -0.000000351 21 6 -0.000000252 -0.000000354 -0.000001109 22 6 -0.000001338 -0.000001163 0.000000552 23 6 0.000001836 -0.000000715 0.000000561 24 6 -0.000000518 -0.000001231 -0.000003360 25 6 -0.000002476 -0.000000964 -0.000000683 26 6 0.000000004 -0.000001061 0.000002402 27 6 -0.000001173 -0.000000167 -0.000000097 28 6 -0.000000093 0.000001340 -0.000002315 29 6 0.000000741 -0.000000223 -0.000000190 30 6 -0.000002143 0.000001504 0.000000617 31 6 0.000000024 0.000002493 -0.000000499 32 1 0.000002879 -0.000002437 -0.000000519 33 1 0.000001175 0.000000213 0.000000995 34 1 0.000000113 0.000000560 -0.000002491 35 1 -0.000000130 0.000001123 0.000001798 36 1 0.000000629 0.000001233 0.000001349 37 1 0.000000514 0.000000135 -0.000000094 38 1 0.000000975 -0.000000949 -0.000000528 39 1 -0.000000904 -0.000002168 -0.000001701 40 1 -0.000001285 -0.000001193 -0.000000370 41 1 -0.000000628 -0.000000776 -0.000000379 42 1 -0.000000981 0.000000813 0.000000585 43 1 -0.000000121 0.000002357 0.000001203 44 1 0.000003037 0.000000380 0.000001583 45 1 0.000000586 0.000000361 0.000000204 46 1 -0.000001691 0.000000603 0.000000072 47 1 -0.000001922 0.000002129 0.000000719 48 1 -0.000002012 0.000001462 0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004753 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002511 RMS 0.000000585 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= -2.11D-09 DEPred=-2.49D-09 R= 8.45D-01 Trust test= 8.45D-01 RLast= 3.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00006 0.00109 0.00274 0.00395 Eigenvalues --- 0.00510 0.00534 0.00673 0.00940 0.01093 Eigenvalues --- 0.01349 0.01425 0.01506 0.01635 0.01698 Eigenvalues --- 0.01738 0.01820 0.01942 0.01971 0.02021 Eigenvalues --- 0.02095 0.02151 0.02193 0.02204 0.02306 Eigenvalues --- 0.02331 0.02415 0.02439 0.02568 0.02705 Eigenvalues --- 0.02971 0.03200 0.03363 0.03507 0.04128 Eigenvalues --- 0.04405 0.04551 0.04749 0.05110 0.05279 Eigenvalues --- 0.05393 0.05522 0.05695 0.06159 0.06303 Eigenvalues --- 0.07101 0.07625 0.07951 0.08159 0.10116 Eigenvalues --- 0.10694 0.11338 0.12433 0.12759 0.13303 Eigenvalues --- 0.13739 0.14309 0.14378 0.14708 0.14743 Eigenvalues --- 0.15097 0.15285 0.15355 0.15633 0.15757 Eigenvalues --- 0.16053 0.16576 0.17665 0.18039 0.18741 Eigenvalues --- 0.19741 0.19799 0.20116 0.20340 0.20972 Eigenvalues --- 0.21806 0.22021 0.22274 0.22669 0.23062 Eigenvalues --- 0.23344 0.24040 0.24527 0.24763 0.25517 Eigenvalues --- 0.26267 0.26882 0.27740 0.28595 0.29098 Eigenvalues --- 0.30023 0.30214 0.30688 0.32003 0.32923 Eigenvalues --- 0.33364 0.33708 0.33905 0.34031 0.34437 Eigenvalues --- 0.34816 0.35016 0.35143 0.35414 0.35458 Eigenvalues --- 0.35578 0.35683 0.35797 0.36019 0.36280 Eigenvalues --- 0.36397 0.36995 0.37121 0.37996 0.38276 Eigenvalues --- 0.40011 0.40145 0.41195 0.41573 0.42499 Eigenvalues --- 0.42692 0.42959 0.44574 0.44940 0.45506 Eigenvalues --- 0.46535 0.46635 0.47101 0.47551 0.48955 Eigenvalues --- 0.49130 0.49620 0.51615 0.52820 0.57366 Eigenvalues --- 0.61813 0.62740 1.24456 Eigenvalue 1 is 2.85D-10 Eigenvector: D56 D62 D59 D55 D61 1 -0.24915 -0.24888 -0.23876 -0.23707 -0.23680 D58 D54 D60 D57 D64 1 -0.22668 -0.21564 -0.21537 -0.20525 -0.19012 Eigenvalue 2 is 5.50D-05 Eigenvector: D76 D15 D75 D74 D13 1 -0.27149 0.25940 -0.25166 -0.24776 0.24533 D16 D12 D73 D14 D9 1 0.23919 0.22948 -0.22793 0.21224 -0.20965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 253 252 251 250 249 RFO step: Lambda=-1.71651073D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00920 0.00294 0.09436 0.00704 0.90487 Iteration 1 RMS(Cart)= 0.00005289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00001 0.00001 3.24669 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 -0.00001 2.65380 R6 1.84092 0.00000 -0.00001 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00001 2.55554 R8 2.54030 0.00000 0.00000 -0.00001 -0.00001 2.54029 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 -0.00001 -0.00001 2.49707 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 -0.00002 -0.00002 2.93579 R19 2.06054 0.00000 0.00000 0.00001 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95526 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 -0.00001 -0.00001 2.84680 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58133 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00000 -0.00001 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 -0.00001 -0.00001 2.64602 R34 2.64529 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0.00000 -0.00002 -0.00002 3.13829 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00001 -0.00001 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 0.00001 0.00002 -3.13279 D108 -0.00194 0.00000 0.00001 0.00001 0.00002 -0.00193 D109 3.13925 0.00000 0.00000 -0.00001 -0.00002 3.13923 D110 -0.00037 0.00000 -0.00001 0.00000 -0.00001 -0.00038 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00001 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00002 0.00002 -3.14045 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00001 0.00001 0.00002 -0.00085 D116 3.14014 0.00000 0.00000 -0.00001 -0.00001 3.14013 D117 0.00067 0.00000 0.00000 -0.00001 -0.00001 0.00066 D118 3.14118 0.00000 -0.00001 -0.00003 -0.00004 3.14114 D119 -3.14033 0.00000 0.00001 0.00001 0.00002 -3.14031 D120 0.00018 0.00000 -0.00001 -0.00001 -0.00001 0.00017 D121 3.13180 0.00000 0.00000 -0.00001 -0.00001 3.13179 D122 0.00075 0.00000 -0.00001 0.00000 -0.00001 0.00074 D123 -0.00873 0.00000 0.00001 0.00001 0.00002 -0.00871 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.651357D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992884 7.927244 6.676613 2 9 0 -2.008215 10.811962 2.835780 3 9 0 2.410700 9.471233 -0.001210 4 8 0 1.072959 8.393600 4.469823 5 7 0 1.117523 11.168679 5.085063 6 7 0 2.150438 10.905434 5.917289 7 7 0 2.702060 12.547887 4.464146 8 7 0 -0.511207 7.358202 6.486000 9 7 0 3.789691 4.282855 11.979290 10 6 0 3.071517 11.757034 5.506326 11 6 0 1.466650 12.143160 4.227427 12 6 0 -0.105023 10.395915 5.144862 13 6 0 -0.064666 9.168963 4.192768 14 6 0 -1.365134 8.318999 4.371655 15 6 0 -1.373248 7.103726 3.433123 16 6 0 -1.499141 7.858961 5.799883 17 6 0 -2.209201 7.235575 8.040143 18 6 0 -0.890814 7.007260 7.765117 19 6 0 2.997923 4.745168 11.268958 20 6 0 0.109856 6.429460 8.681367 21 6 0 -0.108294 6.399095 10.064150 22 6 0 0.832905 5.844443 10.916437 23 6 0 2.017664 5.317013 10.389936 24 6 0 2.251493 5.349697 9.010893 25 6 0 1.300862 5.903177 8.167507 26 6 0 0.061717 9.652646 2.750750 27 6 0 1.187216 9.326293 1.996271 28 6 0 1.312129 9.800873 0.700782 29 6 0 0.351401 10.601334 0.105474 30 6 0 -0.777106 10.933117 0.846812 31 6 0 -0.900378 10.457871 2.141114 32 1 0 4.041882 11.814003 5.978889 33 1 0 0.798834 12.522223 3.467315 34 1 0 0.906285 7.948068 5.319960 35 1 0 -2.219956 8.956333 4.135337 36 1 0 -2.757690 7.021858 8.945348 37 1 0 -1.011519 6.826302 10.485614 38 1 0 0.658352 5.826407 11.986004 39 1 0 3.170340 4.941289 8.606000 40 1 0 1.475786 5.924865 7.098368 41 1 0 1.960889 8.706631 2.429143 42 1 0 0.483725 10.955187 -0.909671 43 1 0 -1.560726 11.556278 0.432869 44 1 0 -0.945978 11.045303 4.899820 45 1 0 -0.211099 10.061053 6.177056 46 1 0 -0.493666 6.482400 3.614202 47 1 0 -2.269498 6.501836 3.599620 48 1 0 -1.364715 7.426094 2.389533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903383 0.000000 3 F 8.727882 5.419674 0.000000 4 O 4.649568 4.244079 4.789674 0.000000 5 N 5.471323 3.867397 5.515777 2.842810 0.000000 6 N 5.991656 5.176758 6.095350 3.092803 1.352335 7 N 7.660139 5.277471 5.430478 4.462298 2.190550 8 N 2.553206 5.243434 7.422017 2.765249 4.374371 9 N 9.348972 12.643129 13.128337 8.981700 10.103732 10 C 7.267311 5.816240 5.999543 4.047377 2.083678 11 C 6.607564 3.972840 5.090363 3.777956 1.344263 12 C 4.096381 3.021108 5.802237 2.419211 1.447536 13 C 4.035568 2.884137 4.879370 1.404328 2.488499 14 C 2.848836 2.997888 5.891224 2.441209 3.846195 15 C 3.717745 3.809333 5.631873 2.953380 5.045463 16 C 1.733374 4.214887 7.179063 2.944587 4.279267 17 C 1.718075 6.317938 9.539654 4.986058 5.938762 18 C 2.539667 6.326350 8.791302 4.078885 5.341677 19 C 8.191764 11.531951 12.235080 7.952658 9.112516 20 C 3.986150 7.606802 9.483322 4.745789 6.033986 21 C 4.704414 8.679426 10.821037 6.055568 7.003061 22 C 6.078720 9.901779 11.611979 6.936473 7.901482 23 C 6.760745 10.171895 11.197676 6.738367 7.949461 24 C 6.292543 9.279734 9.911125 5.592459 7.110455 25 C 4.975527 7.967025 8.982800 4.463968 6.104145 26 C 5.264978 2.373997 3.622695 2.358606 2.976928 27 C 6.429321 3.622536 2.346881 2.646022 3.597205 28 C 7.599617 4.074948 1.344735 4.030297 4.596813 29 C 7.843142 3.614792 2.351430 4.943914 5.070023 30 C 6.923259 2.342285 3.608096 4.795634 4.648428 31 C 5.599411 1.354712 4.065248 3.684856 3.639233 32 H 8.067319 6.891073 6.626530 4.773985 3.125258 33 H 6.766871 3.347141 4.892578 4.257429 2.133250 34 H 4.128493 4.781982 5.735690 0.974172 3.236068 35 H 2.848600 2.275311 6.230499 3.357356 4.115243 36 H 2.454017 7.228653 10.618502 6.048625 6.864051 37 H 4.432423 8.683251 11.343753 6.556769 7.249483 38 H 6.777513 10.756066 12.651039 7.953324 8.739204 39 H 7.115039 9.725105 9.756100 5.781471 7.442542 40 H 4.914917 7.361497 7.990919 3.628521 5.628439 41 H 6.571781 4.511270 2.587191 2.247395 3.718448 42 H 8.877327 4.500964 2.596277 5.987310 6.031925 43 H 7.362425 2.555041 4.506447 5.765053 5.382023 44 H 4.131478 2.333036 6.145330 3.360437 2.075469 45 H 3.541331 3.867508 6.737409 2.709954 2.045610 46 H 4.208566 4.652409 5.517216 2.615165 5.169195 47 H 3.467414 4.385078 6.609656 3.938026 5.954652 48 H 4.613148 3.475246 4.914469 3.347526 5.237779 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471089 6.430071 0.000000 9 N 9.126530 11.223683 7.624416 0.000000 10 C 1.320038 1.359443 5.757204 9.913545 0.000000 11 C 2.203444 1.321393 5.648796 11.281502 2.088127 12 C 2.437900 3.601954 3.345345 9.962314 3.474724 13 C 3.300907 4.375563 2.955870 9.967950 4.273077 14 C 4.630105 5.868059 2.474424 10.036871 5.726380 15 C 5.748080 6.878229 3.182441 10.375462 6.760724 16 C 4.755439 6.435861 1.302893 8.885120 6.014321 17 C 6.081186 8.070247 2.305120 7.760292 7.399310 18 C 5.278204 7.382662 1.379638 6.862125 6.585025 19 C 8.204113 10.357385 6.482177 1.159828 9.076321 20 C 5.642557 7.870173 2.463314 5.387522 6.872799 21 C 6.527283 8.778712 3.726310 4.831203 7.719616 22 C 7.234708 9.490098 4.871024 3.508674 8.321023 23 C 7.159096 9.373843 5.079602 2.595305 8.150714 24 C 6.359781 8.525835 4.247550 3.509357 7.349040 25 C 5.550481 7.735012 2.868477 4.832121 6.669689 26 C 3.994897 4.276630 4.420951 11.309217 4.591355 27 C 4.335420 4.331724 5.188033 11.483458 4.666860 28 C 5.397663 4.862192 6.539109 12.798108 5.478619 29 C 6.091486 5.320967 7.209238 13.882814 6.156612 30 C 5.854999 5.272304 6.682152 13.748224 6.099328 31 C 4.875171 4.768879 5.351396 12.526662 5.365485 32 H 2.099250 2.151314 6.390770 9.632580 1.080819 33 H 3.231596 2.148628 6.123380 12.218270 3.147724 34 H 3.263546 5.011543 1.927920 8.129851 4.385338 35 H 5.106338 6.101936 3.316544 10.930913 6.141923 36 H 6.952770 8.968112 3.347865 7.718493 8.260049 37 H 6.892524 9.098642 4.065728 5.634875 8.110278 38 H 8.053083 10.292395 5.827891 3.491115 9.109442 39 H 6.621208 8.673786 4.887704 3.492308 7.488132 40 H 5.162961 7.232378 2.525389 5.645684 6.252611 41 H 4.127690 4.409741 4.938381 10.682678 4.472975 42 H 7.027644 6.027903 8.283969 14.885386 6.964527 43 H 6.653961 5.950280 7.440815 14.657744 6.872987 44 H 3.262299 3.969352 4.037290 10.875484 4.124884 45 H 2.521371 4.195819 2.736953 9.113715 3.755236 46 H 5.644354 6.908344 3.002426 9.651934 6.641719 47 H 6.655757 7.875185 3.486566 10.576224 7.731693 48 H 6.075127 6.861155 4.184988 11.331870 6.939135 11 12 13 14 15 11 C 0.000000 12 C 2.522837 0.000000 13 C 3.345442 1.553551 0.000000 14 C 4.760673 2.549374 1.563860 0.000000 15 C 5.838822 3.921346 2.560206 1.535513 0.000000 16 C 5.442692 2.967954 2.521238 1.506461 2.487525 17 C 7.220323 4.774721 4.810334 3.917149 4.684105 18 C 6.667110 4.355018 4.256425 3.668954 4.359842 19 C 10.327548 8.891780 8.889424 8.909619 9.277405 20 C 7.370539 5.318440 5.261449 4.931487 5.495298 21 C 8.339189 6.338294 6.492087 6.137604 6.787278 22 C 9.209687 7.409905 7.554190 7.334097 7.902715 23 C 9.212840 7.603410 7.588050 7.528277 7.942788 24 C 8.345578 6.779651 6.570061 6.589330 6.879454 25 C 7.381674 5.594425 5.322459 5.229936 5.568355 26 C 3.218241 2.512374 1.526217 2.538080 3.003623 27 C 3.604287 3.567576 2.533093 3.629268 3.682434 28 C 4.236439 4.702366 3.806421 4.779017 4.685247 29 C 4.539990 5.064184 4.350952 5.133796 5.126493 30 C 4.234053 4.383322 3.849056 4.427630 4.659252 31 C 3.577111 3.107882 2.563003 3.125074 3.625353 32 H 3.131738 4.461322 5.200980 6.635817 7.615199 33 H 1.080480 2.855225 3.537834 4.813282 5.837741 34 H 4.371091 2.654309 1.924550 2.489220 3.077229 35 H 4.873952 2.750360 2.166515 1.092136 2.154571 36 H 8.144419 5.732765 5.869365 4.953832 5.684013 37 H 8.577599 6.487488 6.781187 6.303466 7.067209 38 H 10.037442 8.262226 8.510579 8.263524 8.883171 39 H 8.598919 7.242956 6.914846 7.064639 7.216577 40 H 6.849057 5.128882 4.619488 4.608434 4.789648 41 H 3.909966 3.807466 2.725252 3.871182 3.833243 42 H 5.363506 6.108746 5.433803 6.185481 6.094420 43 H 4.889592 5.066399 4.698331 5.102183 5.372326 44 H 2.734625 1.090393 2.190271 2.808449 4.227268 45 H 3.309239 1.090325 2.180520 2.761525 4.198279 46 H 6.021885 4.220138 2.781439 2.169399 1.092016 47 H 6.795402 4.715568 3.510937 2.171634 1.092363 48 H 5.800448 4.242463 2.824779 2.173957 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431371 0.000000 18 C 2.226568 1.365983 0.000000 19 C 7.734990 6.613736 5.702301 0.000000 20 C 3.596567 2.537521 1.474689 4.227694 0.000000 21 C 4.716953 3.034817 2.503549 3.719626 1.400215 22 C 5.972927 4.411658 3.775470 2.453564 2.420865 23 C 6.316487 5.202768 4.266832 1.435477 2.792218 24 C 5.538433 4.939299 3.764779 2.453868 2.420967 25 C 4.155810 3.756601 2.486838 3.720214 1.399829 26 C 3.866625 6.243154 5.748848 10.259849 6.750071 27 C 4.882319 7.241211 6.555586 10.499909 7.364975 28 C 6.138003 8.535030 7.909618 11.835894 8.746521 29 C 6.585697 8.991329 8.551643 12.881077 9.539855 30 C 5.874068 8.213813 7.955390 12.694986 9.080192 31 C 4.527630 6.847975 6.598198 11.452042 7.747489 32 H 6.810090 8.017905 7.115256 8.890619 7.194270 33 H 5.698032 7.609709 7.193110 11.233175 8.048776 34 H 2.454453 4.196819 3.177023 7.072771 3.773529 35 H 2.120026 4.267158 4.329065 9.790236 5.699079 36 H 3.489791 1.079773 2.208706 6.611320 2.939972 37 H 4.822887 2.753593 2.729180 4.584798 2.161082 38 H 6.859603 5.077247 4.648679 2.675224 3.403697 39 H 6.179899 5.875661 4.633389 2.675731 3.403953 40 H 3.778489 4.022938 2.686434 4.593736 2.150876 41 H 4.904308 7.144017 6.284321 9.742225 6.906673 42 H 7.650913 10.059151 9.629508 13.899803 10.611785 43 H 6.517575 8.772663 8.654722 13.586512 9.854584 44 H 3.356915 5.096213 4.951642 9.788359 6.059776 45 H 2.578860 3.930245 3.508504 8.030188 4.423014 46 H 2.771841 4.806172 4.202773 8.590952 5.103254 47 H 2.697480 4.501139 4.416740 9.468387 5.611659 48 H 3.440338 5.716542 5.412662 10.250080 6.538716 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407641 1.399656 0.000000 24 C 2.789118 2.426574 1.399109 0.000000 25 C 2.414314 2.789095 2.407610 1.386123 0.000000 26 C 8.006267 9.042985 8.998923 7.905686 6.703376 27 C 8.679719 9.582181 9.339036 8.133322 7.057960 28 C 10.062920 10.965519 10.699649 9.473823 8.422835 29 C 10.818751 11.821032 11.682066 10.511733 9.379262 30 C 10.293881 11.396670 11.420271 10.344042 9.121997 31 C 8.937313 10.064507 10.148225 9.122587 7.868171 32 H 7.952015 8.385258 8.109604 7.361100 6.873216 33 H 9.046205 10.004166 10.065947 9.180774 8.133610 34 H 5.092743 5.979229 5.819130 4.710000 3.527860 35 H 6.793336 8.061461 8.385827 7.534768 6.162493 36 H 2.942592 4.261909 5.272317 5.281318 4.281159 37 H 1.084414 2.133438 3.385714 3.873295 3.401895 38 H 2.146914 1.083867 2.157462 3.408319 3.872936 39 H 3.873092 3.408432 2.156910 1.083981 2.147661 40 H 3.395596 3.872650 3.390802 2.142497 1.083572 41 H 8.240120 9.027659 8.652570 7.394112 6.420578 42 H 11.896773 12.887919 12.720971 11.531006 10.420445 43 H 11.021238 12.176196 12.283180 11.253317 9.998543 44 H 6.997090 8.149420 8.469821 7.717815 6.493653 45 H 5.341349 6.428956 6.724705 6.024273 4.851377 46 H 6.461988 7.449122 7.319528 6.159804 4.928328 47 H 6.817002 7.974515 8.117386 7.144834 5.828504 48 H 7.844302 8.946466 8.938409 7.825010 6.542902 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405800 1.385323 0.000000 29 C 2.825140 2.428874 1.384965 0.000000 30 C 2.442992 2.785983 2.380800 1.390393 0.000000 31 C 1.394873 2.378969 2.720549 2.394027 1.384294 32 H 5.561839 5.495368 6.273966 7.041819 7.094844 33 H 3.048160 3.539602 3.914451 3.897690 3.446140 34 H 3.196830 3.609063 4.993436 5.876954 5.635014 35 H 2.758254 4.039962 4.998504 5.055463 4.099254 36 H 7.296789 8.316392 9.605166 10.031076 9.209068 37 H 8.304708 9.118846 10.487629 11.129050 10.479856 38 H 10.014290 10.598286 11.982489 12.807855 12.337773 39 H 8.132919 8.176158 9.463666 10.594408 10.568317 40 H 5.898959 6.138760 7.481933 8.487295 8.321061 41 H 2.145980 1.081633 2.146040 3.402909 3.867510 42 H 3.908118 3.404804 2.147615 1.083162 2.162271 43 H 3.410089 3.868881 3.377354 2.162252 1.083392 44 H 2.751989 3.992006 4.927431 4.986588 4.058076 45 H 3.461329 4.469242 5.690123 6.121472 5.430687 46 H 3.332336 3.678423 4.770867 5.476398 5.248588 47 H 4.010330 4.743117 5.667006 5.990331 5.425997 48 H 2.668842 3.205894 3.956886 4.271315 3.876143 31 32 33 34 35 31 C 0.000000 32 H 6.402620 0.000000 33 H 2.984574 4.162564 0.000000 34 H 4.434885 5.021116 4.936268 0.000000 35 H 2.823620 7.125698 4.719631 3.491893 0.000000 36 H 7.845597 8.831687 8.538836 5.236985 5.212251 37 H 9.101172 8.409791 9.218320 5.623194 6.806128 38 H 10.990995 9.131539 10.836132 6.999933 8.928274 39 H 9.423278 7.409149 9.460480 4.996471 8.072341 40 H 7.125213 6.520738 7.560949 2.753255 5.623865 41 H 3.366994 5.156256 4.121519 3.169295 4.522490 42 H 3.386790 7.800660 4.659710 6.930341 6.062789 43 H 2.135570 7.887583 3.963387 6.556599 4.571933 44 H 2.820925 5.160817 2.697727 3.633217 2.563445 45 H 4.113563 4.604340 3.797370 2.539265 3.069940 46 H 4.259081 7.388432 6.178317 2.649086 3.061373 47 H 4.433051 8.585660 6.758493 3.890598 2.512769 48 H 3.077173 7.833805 5.640310 3.743968 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726948 2.457525 0.000000 39 H 6.291697 4.957234 4.303248 0.000000 40 H 4.747320 4.297990 4.956499 2.472223 0.000000 41 H 8.219755 8.790767 10.066076 7.334448 5.456666 42 H 11.095009 12.212124 13.879240 11.572936 9.508785 43 H 9.718847 11.123488 13.085514 11.530010 9.239161 44 H 5.986377 7.000383 8.945656 8.242501 6.075972 45 H 4.835832 5.446830 7.240998 6.598930 4.560970 46 H 5.817038 6.899475 8.476116 6.381067 4.040916 47 H 5.393103 7.007475 8.908420 7.555858 5.157643 48 H 6.714350 8.125948 9.937004 8.086126 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.287854 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474764 5.983507 4.537914 0.000000 45 H 4.538595 7.176625 6.087108 1.772040 0.000000 46 H 3.518013 6.436345 6.083070 4.762089 4.410762 47 H 4.911957 6.909868 6.006501 4.907680 4.852650 48 H 3.563844 5.172618 4.574426 4.424428 4.755961 46 47 48 46 H 0.000000 47 H 1.775998 0.000000 48 H 1.774570 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319489 0.0729776 0.0655442 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4950883546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4526325684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000070 0.000013 -0.000016 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3043 2473. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001154 -0.000000141 0.000002345 2 9 -0.000000363 0.000001425 0.000002764 3 9 -0.000001991 -0.000001143 -0.000000124 4 8 0.000000245 -0.000001167 -0.000000267 5 7 0.000005295 -0.000003916 0.000003644 6 7 0.000003354 -0.000001040 -0.000000605 7 7 0.000004934 -0.000003004 0.000000434 8 7 0.000002614 0.000001525 -0.000002378 9 7 0.000002097 -0.000005668 0.000001936 10 6 0.000000023 -0.000002204 0.000000888 11 6 -0.000003863 0.000004174 -0.000004554 12 6 -0.000001626 0.000005569 0.000000254 13 6 0.000001825 -0.000004227 -0.000002861 14 6 -0.000001098 0.000003631 -0.000000230 15 6 -0.000003454 0.000001958 -0.000000050 16 6 -0.000001203 -0.000000611 0.000006491 17 6 -0.000005507 0.000002712 0.000001575 18 6 0.000000534 -0.000000512 -0.000003133 19 6 -0.000000569 -0.000000336 -0.000004082 20 6 0.000002897 -0.000002640 -0.000003531 21 6 -0.000002349 0.000001506 0.000003423 22 6 -0.000000342 -0.000000416 0.000000887 23 6 0.000001755 -0.000003917 0.000001348 24 6 0.000000357 -0.000002884 -0.000001207 25 6 -0.000004334 0.000001826 -0.000006116 26 6 -0.000002513 0.000002790 0.000000339 27 6 -0.000000560 0.000000511 -0.000001042 28 6 -0.000000668 0.000000766 -0.000001444 29 6 0.000001237 0.000000780 0.000000344 30 6 -0.000000466 0.000002777 -0.000000549 31 6 -0.000000433 0.000000954 0.000001376 32 1 0.000002050 -0.000002440 -0.000000027 33 1 0.000001021 -0.000000102 -0.000000365 34 1 0.000000245 -0.000001152 -0.000000086 35 1 -0.000000342 0.000001117 0.000000952 36 1 0.000000787 0.000002538 0.000000829 37 1 0.000002816 -0.000000474 -0.000000715 38 1 0.000000373 -0.000001532 -0.000000867 39 1 -0.000000848 -0.000001702 -0.000001649 40 1 -0.000002249 -0.000000063 0.000001061 41 1 -0.000000579 -0.000001112 -0.000000749 42 1 -0.000000877 0.000000448 0.000000390 43 1 -0.000000261 0.000001201 0.000000920 44 1 0.000002996 0.000000247 0.000002147 45 1 0.000001493 0.000000793 0.000000877 46 1 -0.000000280 -0.000000537 -0.000000066 47 1 -0.000001549 0.000002266 0.000000290 48 1 -0.000001777 0.000001425 0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006491 RMS 0.000002205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004920 RMS 0.000001176 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 DE= 4.87D-10 DEPred=-2.65D-10 R=-1.84D+00 Trust test=-1.84D+00 RLast= 2.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00076 0.00204 0.00249 0.00426 Eigenvalues --- 0.00493 0.00652 0.00723 0.00846 0.00987 Eigenvalues --- 0.01319 0.01387 0.01520 0.01625 0.01664 Eigenvalues --- 0.01728 0.01785 0.01893 0.02022 0.02036 Eigenvalues --- 0.02094 0.02115 0.02175 0.02214 0.02297 Eigenvalues --- 0.02343 0.02452 0.02475 0.02561 0.02630 Eigenvalues --- 0.02968 0.03177 0.03237 0.03566 0.03973 Eigenvalues --- 0.04310 0.04502 0.04700 0.05067 0.05228 Eigenvalues --- 0.05325 0.05556 0.05775 0.05976 0.06501 Eigenvalues --- 0.06930 0.07472 0.07738 0.08168 0.09998 Eigenvalues --- 0.10631 0.11300 0.12526 0.12726 0.13421 Eigenvalues --- 0.14075 0.14294 0.14480 0.14686 0.14891 Eigenvalues --- 0.14987 0.15358 0.15462 0.15580 0.15776 Eigenvalues --- 0.16425 0.16540 0.17393 0.17954 0.18641 Eigenvalues --- 0.19117 0.19767 0.20117 0.20801 0.21361 Eigenvalues --- 0.21798 0.21905 0.22276 0.22534 0.22946 Eigenvalues --- 0.23278 0.23916 0.24494 0.25478 0.25971 Eigenvalues --- 0.26979 0.27440 0.28042 0.28450 0.28978 Eigenvalues --- 0.29975 0.30475 0.30853 0.31370 0.32869 Eigenvalues --- 0.33436 0.33704 0.33949 0.34251 0.34395 Eigenvalues --- 0.34861 0.34953 0.35221 0.35453 0.35473 Eigenvalues --- 0.35598 0.35761 0.35837 0.36026 0.36283 Eigenvalues --- 0.36584 0.36893 0.37459 0.37666 0.37860 Eigenvalues --- 0.39737 0.40529 0.41435 0.41669 0.42317 Eigenvalues --- 0.42560 0.43291 0.44577 0.45359 0.45730 Eigenvalues --- 0.46173 0.47086 0.47788 0.48300 0.49160 Eigenvalues --- 0.49447 0.50110 0.51901 0.52861 0.58111 Eigenvalues --- 0.61996 0.62617 1.25411 Eigenvalue 1 is 5.69D-10 Eigenvector: D62 D56 D59 D73 D74 1 -0.20877 -0.20685 -0.20550 0.19407 0.19155 D106 D61 D55 D60 D58 1 -0.18141 -0.17622 -0.17431 -0.17333 -0.17295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 254 253 252 251 250 RFO step: Lambda=-6.24555564D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.04116 -0.19648 0.05347 0.26489 0.91928 Iteration 1 RMS(Cart)= 0.00022702 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 -0.00001 -0.00004 -0.00005 3.27555 R2 3.24669 0.00000 -0.00001 0.00003 0.00002 3.24671 R3 2.56003 0.00000 0.00000 0.00001 0.00001 2.56004 R4 2.54118 0.00000 0.00000 -0.00001 -0.00002 2.54117 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84092 0.00000 0.00000 0.00001 0.00001 1.84093 R7 2.55554 0.00000 -0.00001 0.00001 0.00000 2.55554 R8 2.54029 0.00000 0.00001 0.00002 0.00003 2.54032 R9 2.73545 0.00000 0.00000 0.00005 0.00005 2.73549 R10 2.49451 0.00000 0.00000 0.00001 0.00001 2.49452 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56896 R12 2.49707 0.00000 0.00001 0.00002 0.00003 2.49710 R13 2.46211 0.00000 0.00000 0.00001 0.00001 2.46212 R14 2.60714 0.00000 0.00000 0.00005 0.00005 2.60719 R15 2.19176 0.00000 0.00000 0.00000 0.00001 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00002 0.00003 0.00005 2.93584 R19 2.06054 0.00000 -0.00001 -0.00002 -0.00003 2.06052 R20 2.06042 0.00000 0.00000 -0.00001 -0.00001 2.06040 R21 2.95527 0.00000 0.00000 -0.00004 -0.00004 2.95522 R22 2.88413 0.00000 0.00000 -0.00004 -0.00003 2.88410 R23 2.90170 0.00000 0.00000 -0.00001 0.00000 2.90170 R24 2.84680 0.00000 0.00001 -0.00002 -0.00001 2.84679 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06361 0.00000 0.00001 -0.00001 -0.00001 2.06360 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58133 0.00000 0.00001 -0.00003 -0.00002 2.58132 R30 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04047 R31 2.78676 0.00000 0.00000 0.00004 0.00004 2.78680 R32 2.71266 0.00000 0.00001 0.00000 0.00000 2.71266 R33 2.64602 0.00000 0.00001 0.00000 0.00001 2.64604 R34 2.64529 0.00000 -0.00001 0.00001 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04925 0.00000 -0.00001 -0.00002 -0.00002 2.04922 R37 2.64497 0.00000 0.00001 0.00000 0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64393 0.00000 0.00001 0.00000 0.00001 2.64394 R40 2.61939 0.00000 0.00001 0.00001 0.00002 2.61941 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 -0.00001 0.00000 -0.00001 2.04764 R43 2.63378 0.00000 0.00000 0.00001 0.00002 2.63379 R44 2.63593 0.00000 0.00000 -0.00001 -0.00001 2.63592 R45 2.61788 0.00000 0.00000 0.00001 0.00001 2.61789 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61720 0.00000 0.00000 0.00000 -0.00001 2.61720 R48 2.62746 0.00000 0.00001 0.00002 0.00002 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00001 0.00000 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00002 0.00003 1.56330 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11267 0.00000 0.00001 0.00004 0.00004 2.11271 A5 2.25583 0.00000 -0.00001 -0.00003 -0.00005 2.25579 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00001 0.00001 1.78570 A8 1.95775 0.00000 -0.00001 0.00001 0.00000 1.95775 A9 2.00903 0.00000 0.00000 0.00001 0.00001 2.00904 A10 2.12274 0.00000 -0.00001 -0.00002 -0.00002 2.12272 A11 2.15139 0.00000 0.00001 0.00001 0.00002 2.15141 A12 1.92896 0.00000 -0.00001 -0.00002 -0.00003 1.92893 A13 2.14436 0.00000 0.00000 -0.00003 -0.00003 2.14433 A14 2.20984 0.00000 0.00001 0.00004 0.00005 2.20989 A15 1.95450 0.00000 0.00000 -0.00004 -0.00004 1.95447 A16 1.90091 0.00000 0.00000 -0.00003 -0.00003 1.90088 A17 1.86004 0.00000 -0.00001 0.00000 -0.00001 1.86004 A18 1.93121 0.00000 0.00001 0.00002 0.00003 1.93124 A19 1.91787 0.00000 0.00000 0.00002 0.00001 1.91788 A20 1.89718 0.00000 -0.00001 0.00003 0.00003 1.89721 A21 1.91366 0.00000 0.00000 -0.00001 -0.00001 1.91365 A22 1.92943 0.00000 0.00000 -0.00003 -0.00003 1.92940 A23 1.86952 0.00000 0.00001 0.00000 0.00000 1.86952 A24 1.91510 0.00000 0.00000 0.00004 0.00003 1.91513 A25 1.90805 0.00000 -0.00001 -0.00003 -0.00004 1.90802 A26 1.92750 0.00000 0.00000 0.00004 0.00004 1.92753 A27 1.94403 0.00000 -0.00001 0.00000 -0.00001 1.94403 A28 1.92665 0.00000 0.00000 0.00001 0.00002 1.92667 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 -0.00001 -0.00001 1.91485 A31 1.90230 0.00000 0.00000 0.00000 -0.00001 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.92272 0.00000 0.00001 0.00003 0.00004 1.92275 A34 1.92544 0.00000 0.00000 -0.00003 -0.00003 1.92542 A35 1.92874 0.00000 -0.00001 0.00000 -0.00001 1.92873 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89872 A37 1.89659 0.00000 0.00000 0.00001 0.00001 1.89660 A38 1.89089 0.00000 0.00000 -0.00001 -0.00001 1.89088 A39 1.98474 0.00000 0.00001 -0.00001 -0.00001 1.98473 A40 2.14618 0.00000 -0.00001 -0.00001 -0.00001 2.14616 A41 2.15218 0.00000 0.00000 0.00002 0.00002 2.15220 A42 1.92596 0.00000 0.00000 -0.00001 -0.00002 1.92594 A43 2.10983 0.00000 0.00000 -0.00001 -0.00001 2.10983 A44 2.24718 0.00000 0.00000 0.00003 0.00003 2.24720 A45 1.99294 0.00000 0.00001 -0.00001 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 -0.00001 2.08174 A47 2.20845 0.00000 0.00000 0.00001 0.00001 2.20846 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 -0.00001 0.00001 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10632 A52 2.10023 0.00000 0.00000 -0.00003 -0.00003 2.10019 A53 2.07649 0.00000 0.00000 0.00003 0.00004 2.07652 A54 2.08799 0.00000 0.00000 0.00001 0.00001 2.08800 A55 2.09931 0.00000 0.00000 -0.00001 -0.00001 2.09930 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09295 0.00000 0.00002 0.00000 0.00002 2.09297 A59 2.09836 0.00000 -0.00001 0.00000 -0.00001 2.09836 A60 2.08798 0.00000 0.00001 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00002 0.00002 2.09561 A62 2.09962 0.00000 0.00000 -0.00002 -0.00002 2.09959 A63 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A64 2.08521 0.00000 -0.00001 -0.00001 -0.00002 2.08519 A65 2.09165 0.00000 0.00001 0.00001 0.00002 2.09167 A66 2.09918 0.00000 -0.00001 0.00002 0.00002 2.09919 A67 2.13978 0.00000 0.00001 -0.00002 -0.00001 2.13977 A68 2.04381 0.00000 0.00000 0.00000 -0.00001 2.04380 A69 2.09305 0.00000 0.00000 0.00001 0.00001 2.09306 A70 2.08877 0.00000 0.00000 0.00003 0.00003 2.08880 A71 2.10135 0.00000 -0.00001 -0.00004 -0.00004 2.10131 A72 2.06902 0.00000 0.00000 -0.00001 -0.00001 2.06901 A73 2.07601 0.00000 0.00001 0.00002 0.00003 2.07603 A74 2.13816 0.00000 0.00000 -0.00001 -0.00002 2.13814 A75 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 A76 2.10240 0.00000 0.00000 0.00002 0.00001 2.10241 A77 2.11871 0.00000 0.00000 -0.00002 -0.00002 2.11868 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 -0.00004 -0.00004 2.11831 A80 2.08323 0.00000 0.00000 0.00004 0.00004 2.08328 A81 2.08382 0.00000 0.00000 -0.00004 -0.00004 2.08378 A82 2.05164 0.00000 0.00001 0.00003 0.00004 2.05168 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14144 0.00000 -0.00004 -0.00008 -0.00012 3.14132 A85 3.14197 0.00000 0.00003 0.00002 0.00004 3.14201 D1 0.00021 0.00000 0.00001 -0.00003 -0.00002 0.00019 D2 3.12768 0.00000 0.00000 -0.00009 -0.00009 3.12759 D3 0.00810 0.00000 -0.00001 0.00005 0.00004 0.00814 D4 -3.11296 0.00000 -0.00003 -0.00003 -0.00006 -3.11302 D5 1.26202 0.00000 0.00000 0.00001 0.00001 1.26203 D6 -0.85160 0.00000 0.00000 -0.00001 0.00000 -0.85161 D7 -2.95250 0.00000 0.00000 -0.00003 -0.00003 -2.95253 D8 0.00515 0.00000 0.00000 -0.00002 -0.00003 0.00513 D9 3.08647 0.00000 0.00005 0.00005 0.00010 3.08657 D10 -0.00621 0.00000 0.00001 0.00001 0.00002 -0.00619 D11 -3.14043 0.00000 -0.00001 0.00012 0.00011 -3.14032 D12 -3.08111 0.00000 -0.00005 -0.00008 -0.00012 -3.08123 D13 0.06785 0.00000 -0.00006 0.00003 -0.00003 0.06782 D14 -1.58401 0.00000 -0.00004 0.00008 0.00004 -1.58397 D15 2.55752 0.00000 -0.00005 0.00010 0.00004 2.55756 D16 0.51370 0.00000 -0.00004 0.00007 0.00003 0.51373 D17 1.48423 0.00000 0.00002 0.00017 0.00019 1.48442 D18 -0.65743 0.00000 0.00001 0.00019 0.00019 -0.65723 D19 -2.70125 0.00000 0.00002 0.00017 0.00018 -2.70106 D20 -0.00262 0.00000 -0.00001 0.00003 0.00002 -0.00260 D21 3.13201 0.00000 -0.00001 0.00009 0.00008 3.13209 D22 -0.00093 0.00000 0.00001 -0.00003 -0.00001 -0.00094 D23 -3.13543 0.00000 0.00001 -0.00009 -0.00007 -3.13550 D24 0.00424 0.00000 -0.00001 0.00001 0.00000 0.00423 D25 3.13811 0.00000 0.00000 -0.00010 -0.00010 3.13802 D26 -0.00848 0.00000 0.00000 -0.00001 -0.00001 -0.00849 D27 -3.13589 0.00000 0.00000 0.00006 0.00006 -3.13583 D28 0.01514 0.00000 -0.00001 0.00005 0.00004 0.01517 D29 -3.13636 0.00000 -0.00001 0.00005 0.00004 -3.13632 D30 0.95121 0.00000 -0.00002 0.00000 -0.00003 0.95118 D31 3.07346 0.00000 -0.00002 -0.00003 -0.00005 3.07342 D32 -1.09343 0.00000 -0.00003 0.00002 0.00000 -1.09344 D33 3.07557 0.00000 -0.00001 -0.00005 -0.00007 3.07550 D34 -1.08536 0.00000 -0.00001 -0.00008 -0.00009 -1.08545 D35 1.03093 0.00000 -0.00002 -0.00003 -0.00005 1.03088 D36 -1.11243 0.00000 -0.00002 0.00001 -0.00001 -1.11244 D37 1.00982 0.00000 -0.00001 -0.00002 -0.00003 1.00979 D38 3.12611 0.00000 -0.00002 0.00004 0.00002 3.12613 D39 -1.04170 0.00000 0.00001 0.00000 0.00002 -1.04169 D40 1.09007 0.00000 0.00001 0.00000 0.00001 1.09008 D41 -3.13002 0.00000 0.00002 0.00001 0.00003 -3.12999 D42 3.12871 0.00000 0.00001 0.00001 0.00003 3.12873 D43 -1.02270 0.00000 0.00001 0.00001 0.00002 -1.02268 D44 1.04039 0.00000 0.00002 0.00002 0.00004 1.04043 D45 1.02416 0.00000 0.00002 0.00000 0.00003 1.02419 D46 -3.12725 0.00000 0.00002 0.00000 0.00002 -3.12723 D47 -1.06415 0.00000 0.00003 0.00001 0.00004 -1.06412 D48 -0.02908 0.00000 0.00001 -0.00003 -0.00002 -0.02910 D49 -3.13861 0.00000 0.00000 0.00008 0.00008 -3.13854 D50 2.04322 0.00000 0.00001 -0.00006 -0.00005 2.04317 D51 -1.06631 0.00000 0.00000 0.00005 0.00005 -1.06626 D52 -2.13121 0.00000 0.00000 -0.00001 -0.00001 -2.13122 D53 1.04244 0.00000 -0.00001 0.00010 0.00009 1.04253 D54 1.00676 0.00000 0.00002 -0.00011 -0.00009 1.00666 D55 3.10330 0.00000 0.00002 -0.00011 -0.00009 3.10321 D56 -1.08924 0.00000 0.00002 -0.00014 -0.00013 -1.08936 D57 -1.13182 0.00000 0.00001 -0.00012 -0.00010 -1.13192 D58 0.96472 0.00000 0.00002 -0.00012 -0.00010 0.96463 D59 3.05537 0.00000 0.00002 -0.00015 -0.00013 3.05524 D60 3.08471 0.00000 0.00002 -0.00011 -0.00010 3.08462 D61 -1.10193 0.00000 0.00002 -0.00012 -0.00009 -1.10202 D62 0.98872 0.00000 0.00002 -0.00015 -0.00013 0.98859 D63 2.36959 0.00000 0.00002 0.00007 0.00009 2.36968 D64 -0.78748 0.00000 0.00002 0.00000 0.00002 -0.78746 D65 -1.76474 0.00000 0.00002 0.00007 0.00009 -1.76465 D66 1.36138 0.00000 0.00002 0.00000 0.00001 1.36139 D67 0.30957 0.00000 0.00001 0.00006 0.00008 0.30964 D68 -2.84750 0.00000 0.00001 -0.00001 0.00000 -2.84750 D69 -0.01468 0.00000 0.00002 -0.00007 -0.00005 -0.01473 D70 3.13767 0.00000 0.00002 -0.00007 -0.00005 3.13762 D71 3.10432 0.00000 0.00004 0.00002 0.00006 3.10438 D72 -0.02652 0.00000 0.00004 0.00003 0.00006 -0.02646 D73 2.83198 0.00000 0.00006 0.00015 0.00022 2.83220 D74 -0.30745 0.00000 0.00006 0.00016 0.00022 -0.30723 D75 -0.32086 0.00000 0.00006 0.00015 0.00022 -0.32064 D76 2.82290 0.00000 0.00006 0.00015 0.00022 2.82311 D77 3.13248 0.00000 -0.00002 -0.00001 -0.00003 3.13245 D78 -0.02775 0.00000 -0.00001 0.00002 0.00001 -0.02775 D79 -0.01126 0.00000 -0.00002 -0.00001 -0.00003 -0.01130 D80 3.11169 0.00000 -0.00001 0.00002 0.00001 3.11170 D81 -3.13611 0.00000 0.00001 0.00000 0.00001 -3.13610 D82 -0.00094 0.00000 0.00002 -0.00003 -0.00001 -0.00095 D83 0.00760 0.00000 0.00002 0.00000 0.00001 0.00761 D84 -3.14041 0.00000 0.00002 -0.00003 -0.00001 -3.14042 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13916 0.00000 0.00002 0.00003 0.00005 3.13922 D87 -3.11594 0.00000 0.00000 -0.00003 -0.00003 -3.11596 D88 0.01596 0.00000 0.00001 0.00001 0.00002 0.01597 D89 3.13808 0.00000 0.00001 0.00009 0.00010 3.13818 D90 0.00048 0.00000 0.00001 0.00003 0.00003 0.00051 D91 0.00616 0.00000 0.00000 0.00005 0.00006 0.00622 D92 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13145 D93 3.14151 0.00000 -0.00002 -0.00010 -0.00012 3.14139 D94 0.00303 0.00000 -0.00003 -0.00014 -0.00017 0.00286 D95 -0.00408 0.00000 -0.00001 -0.00004 -0.00005 -0.00413 D96 3.14063 0.00000 -0.00002 -0.00008 -0.00010 3.14053 D97 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D98 -3.13516 0.00000 0.00000 0.00005 0.00005 -3.13511 D99 3.13845 0.00000 0.00001 0.00007 0.00008 3.13853 D100 0.00330 0.00000 0.00001 0.00009 0.00010 0.00340 D101 -3.10954 0.00000 -0.00001 0.00010 0.00009 -3.10945 D102 0.02704 0.00000 0.00001 0.00009 0.00009 0.02714 D103 0.00171 0.00000 0.00001 0.00000 0.00000 0.00171 D104 3.13829 0.00000 0.00002 -0.00001 0.00000 3.13830 D105 -0.02230 0.00000 0.00000 -0.00009 -0.00009 -0.02239 D106 3.10856 0.00000 0.00001 -0.00015 -0.00015 3.10841 D107 -3.13279 0.00000 -0.00001 0.00001 0.00000 -3.13279 D108 -0.00193 0.00000 -0.00001 -0.00005 -0.00006 -0.00198 D109 3.13923 0.00000 0.00001 0.00001 0.00003 3.13926 D110 -0.00038 0.00000 0.00000 0.00006 0.00006 -0.00032 D111 0.00268 0.00000 0.00000 0.00002 0.00002 0.00270 D112 -3.13693 0.00000 -0.00001 0.00007 0.00006 -3.13687 D113 -3.14045 0.00000 -0.00002 -0.00001 -0.00003 -3.14048 D114 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D115 -0.00085 0.00000 -0.00001 -0.00006 -0.00007 -0.00091 D116 3.14013 0.00000 0.00001 -0.00007 -0.00006 3.14007 D117 0.00066 0.00000 0.00001 0.00001 0.00001 0.00068 D118 3.14114 0.00000 0.00002 -0.00001 0.00001 3.14115 D119 -3.14031 0.00000 -0.00001 0.00002 0.00000 -3.14030 D120 0.00017 0.00000 0.00001 0.00000 0.00000 0.00017 D121 3.13179 0.00000 0.00000 -0.00001 -0.00001 3.13178 D122 0.00074 0.00000 0.00000 0.00005 0.00005 0.00079 D123 -0.00871 0.00000 -0.00001 0.00001 -0.00001 -0.00872 D124 -3.13976 0.00000 -0.00002 0.00007 0.00005 -3.13971 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001363 0.000006 NO RMS Displacement 0.000227 0.000004 NO Predicted change in Energy=-1.290518D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992885 7.927145 6.676587 2 9 0 -2.008203 10.811974 2.835895 3 9 0 2.410619 9.471254 -0.001274 4 8 0 1.072889 8.393506 4.469740 5 7 0 1.117652 11.168571 5.084904 6 7 0 2.150628 10.905287 5.917041 7 7 0 2.702139 12.547838 4.463966 8 7 0 -0.511202 7.358212 6.486034 9 7 0 3.789502 4.282780 11.979558 10 6 0 3.071675 11.756915 5.506051 11 6 0 1.466693 12.143131 4.227297 12 6 0 -0.104979 10.395899 5.144789 13 6 0 -0.064718 9.168901 4.192709 14 6 0 -1.365164 8.318959 4.371664 15 6 0 -1.373302 7.103657 3.433169 16 6 0 -1.499143 7.858950 5.799900 17 6 0 -2.209243 7.235440 8.040136 18 6 0 -0.890839 7.007223 7.765158 19 6 0 2.997882 4.745165 11.269102 20 6 0 0.109861 6.429475 8.681443 21 6 0 -0.108442 6.398844 10.064203 22 6 0 0.832763 5.844217 10.916505 23 6 0 2.017685 5.317090 10.390058 24 6 0 2.251685 5.350090 9.011048 25 6 0 1.301034 5.903523 8.167637 26 6 0 0.061647 9.652588 2.750710 27 6 0 1.187131 9.326243 1.996190 28 6 0 1.312080 9.800926 0.700735 29 6 0 0.351423 10.601547 0.105533 30 6 0 -0.777081 10.933318 0.846904 31 6 0 -0.900403 10.457912 2.141147 32 1 0 4.042094 11.813793 5.978510 33 1 0 0.798757 12.522278 3.467334 34 1 0 0.906230 7.947995 5.319895 35 1 0 -2.219993 8.956282 4.135343 36 1 0 -2.757760 7.021733 8.945322 37 1 0 -1.011808 6.825795 10.485593 38 1 0 0.658061 5.825933 11.986043 39 1 0 3.170683 4.942011 8.606181 40 1 0 1.476054 5.925417 7.098523 41 1 0 1.960795 8.706500 2.428977 42 1 0 0.483767 10.955535 -0.909563 43 1 0 -1.560624 11.556593 0.432994 44 1 0 -0.945857 11.045365 4.899756 45 1 0 -0.211027 10.061086 6.176996 46 1 0 -0.493680 6.482367 3.614149 47 1 0 -2.269511 6.501740 3.599794 48 1 0 -1.364927 7.426001 2.389576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903341 0.000000 3 F 8.727884 5.419691 0.000000 4 O 4.649536 4.244004 4.789680 0.000000 5 N 5.471454 3.867321 5.515602 2.842784 0.000000 6 N 5.991824 5.176682 6.095121 3.092773 1.352335 7 N 7.660273 5.277419 5.430352 4.462394 2.190556 8 N 2.553183 5.243376 7.422072 2.765252 4.374376 9 N 9.348993 12.643193 13.128668 8.981949 10.103918 10 C 7.267474 5.816168 5.999323 4.047420 2.083679 11 C 6.607677 3.972767 5.090260 3.778035 1.344279 12 C 4.096480 3.020989 5.802170 2.419224 1.447561 13 C 4.035563 2.884054 4.879365 1.404326 2.488512 14 C 2.848800 2.997867 5.891257 2.441164 3.846216 15 C 3.717653 3.809390 5.631960 2.953309 5.045454 16 C 1.733348 4.214833 7.179094 2.944558 4.279302 17 C 1.718085 6.317922 9.539721 4.986104 5.938952 18 C 2.539654 6.326315 8.791390 4.078944 5.341780 19 C 8.191793 11.531957 12.235284 7.952817 9.112613 20 C 3.986163 7.606768 9.483432 4.745870 6.034051 21 C 4.704429 8.679473 10.821239 6.055761 7.003358 22 C 6.078740 9.901815 11.612189 6.936664 7.901739 23 C 6.760775 10.171869 11.197825 6.738483 7.949501 24 C 6.292570 9.279620 9.911166 5.592443 7.110230 25 C 4.975542 7.966895 8.982817 4.463912 6.103901 26 C 5.264962 2.373966 3.622702 2.358593 2.976880 27 C 6.429318 3.622522 2.346873 2.646035 3.597104 28 C 7.599644 4.074973 1.344727 4.030316 4.596650 29 C 7.843186 3.614830 2.351438 4.943912 5.069789 30 C 6.923298 2.342322 3.608112 4.795620 4.648225 31 C 5.599417 1.354716 4.065259 3.684834 3.639133 32 H 8.067482 6.890992 6.626238 4.773985 3.125253 33 H 6.766912 3.347070 4.892657 4.257550 2.133249 34 H 4.128455 4.781899 5.735709 0.974176 3.236052 35 H 2.848579 2.275305 6.230519 3.357322 4.115309 36 H 2.454020 7.228614 10.618563 6.048675 6.864249 37 H 4.432399 8.683335 11.343979 6.556994 7.249948 38 H 6.777523 10.756150 12.651308 7.953572 8.739606 39 H 7.115050 9.724892 9.756025 5.781324 7.442069 40 H 4.914912 7.361283 7.990838 3.628292 5.627946 41 H 6.571798 4.511269 2.587143 2.247456 3.718419 42 H 8.877382 4.500998 2.596312 5.987316 6.031652 43 H 7.362521 2.555136 4.506440 5.765053 5.381821 44 H 4.131676 2.332932 6.145230 3.360448 2.075459 45 H 3.541472 3.867380 6.737355 2.709979 2.045623 46 H 4.208555 4.652415 5.517217 2.615077 5.169141 47 H 3.467233 4.385196 6.609790 3.937921 5.954640 48 H 4.613009 3.475316 4.914669 3.347550 5.237826 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471111 6.430127 0.000000 9 N 9.126752 11.223977 7.624509 0.000000 10 C 1.320042 1.359433 5.757253 9.913841 0.000000 11 C 2.203465 1.321410 5.648842 11.281759 2.088143 12 C 2.437952 3.601981 3.345370 9.962493 3.474767 13 C 3.300926 4.375647 2.955889 9.968159 4.273131 14 C 4.630127 5.868125 2.474439 10.037000 5.726423 15 C 5.748050 6.878289 3.182451 10.375579 6.760729 16 C 4.755493 6.435926 1.302899 8.885208 6.014387 17 C 6.081429 8.070454 2.305136 7.760295 7.399555 18 C 5.278347 7.382802 1.379665 6.862168 6.585184 19 C 8.204236 10.357559 6.482239 1.159832 9.076499 20 C 5.642653 7.870285 2.463350 5.387543 6.872923 21 C 6.527662 8.779074 3.726379 4.831178 7.720027 22 C 7.235042 9.490435 4.871088 3.508628 8.321402 23 C 7.159155 9.373941 5.079652 2.595311 8.150814 24 C 6.359505 8.525634 4.247564 3.509427 7.348796 25 C 5.550192 7.734804 2.868468 4.832186 6.669438 26 C 3.994840 4.276670 4.420968 11.309437 4.591336 27 C 4.335295 4.331725 5.188081 11.483749 4.666776 28 C 5.397465 4.862067 6.539181 12.798414 5.478424 29 C 6.091225 5.320700 7.209309 13.883071 6.156318 30 C 5.854789 5.272075 6.682204 13.748429 6.099089 31 C 4.875070 4.768814 5.351417 12.526843 5.365388 32 H 2.099240 2.151313 6.390798 9.632888 1.080817 33 H 3.231607 2.148672 6.123408 12.218504 3.147746 34 H 3.263539 5.011632 1.927910 8.130077 4.385394 35 H 5.106407 6.102020 3.316556 10.931027 6.141998 36 H 6.953038 8.968326 3.347886 7.718490 8.260317 37 H 6.893107 9.099185 4.065778 5.634841 8.110895 38 H 8.053593 10.292905 5.827963 3.491029 9.110014 39 H 6.620623 8.673297 4.887671 3.492448 7.487558 40 H 5.162368 7.231917 2.525318 5.645777 6.252066 41 H 4.127626 4.409836 4.938457 10.683027 4.472972 42 H 7.027337 6.027554 8.284053 14.885663 6.964164 43 H 6.653748 5.949996 7.440900 14.657945 6.872717 44 H 3.262317 3.969283 4.037364 10.875651 4.124859 45 H 2.521441 4.195824 2.736994 9.113878 3.755281 46 H 5.644280 6.908356 3.002521 9.652144 6.641679 47 H 6.655710 7.875239 3.486484 10.576193 7.731684 48 H 6.075159 6.861292 4.185022 11.332066 6.939212 11 12 13 14 15 11 C 0.000000 12 C 2.522848 0.000000 13 C 3.345514 1.553578 0.000000 14 C 4.760730 2.549406 1.563837 0.000000 15 C 5.838879 3.921370 2.560180 1.535512 0.000000 16 C 5.442744 2.967991 2.521231 1.506458 2.487512 17 C 7.220504 4.774878 4.810401 3.917164 4.684048 18 C 6.667231 4.355116 4.256491 3.668983 4.359839 19 C 10.327703 8.891892 8.889561 8.909704 9.277476 20 C 7.370636 5.318514 5.261527 4.931536 5.495331 21 C 8.339506 6.338540 6.492270 6.137687 6.787285 22 C 9.209977 7.410119 7.554365 7.334179 7.902735 23 C 9.212929 7.603477 7.588148 7.528344 7.942854 24 C 8.345412 6.779529 6.570041 6.589360 6.879554 25 C 7.381492 5.594276 5.322408 5.229948 5.568445 26 C 3.218271 2.512348 1.526199 2.538080 3.003644 27 C 3.604283 3.567547 2.533097 3.629285 3.682474 28 C 4.236327 4.702304 3.806430 4.779077 4.685374 29 C 4.539742 5.064060 4.350937 5.133882 5.126701 30 C 4.233819 4.383190 3.849031 4.427713 4.659458 31 C 3.577028 3.107799 2.562972 3.125112 3.625463 32 H 3.131757 4.461359 5.201005 6.635832 7.615159 33 H 1.080479 2.855185 3.537923 4.813342 5.837847 34 H 4.371162 2.654325 1.924552 2.489174 3.077158 35 H 4.874025 2.750412 2.166497 1.092136 2.154565 36 H 8.144598 5.732913 5.869424 4.953834 5.683948 37 H 8.578071 6.487848 6.781410 6.303534 7.067147 38 H 10.037878 8.262540 8.510810 8.263618 8.883167 39 H 8.598508 7.242658 6.914706 7.064618 7.216686 40 H 6.848648 5.128542 4.619298 4.608397 4.789770 41 H 3.910055 3.807510 2.725301 3.871204 3.833237 42 H 5.363195 6.108600 5.433790 6.185582 6.094668 43 H 4.889317 5.066274 4.698326 5.102313 5.372596 44 H 2.734536 1.090378 2.190306 2.808557 4.227369 45 H 3.309226 1.090319 2.180549 2.761569 4.198315 46 H 6.021899 4.220152 2.781403 2.169420 1.092012 47 H 6.795460 4.715579 3.510898 2.171615 1.092364 48 H 5.800569 4.242519 2.824806 2.173947 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431392 0.000000 18 C 2.226592 1.365974 0.000000 19 C 7.735054 6.613761 5.702339 0.000000 20 C 3.596607 2.537537 1.474710 4.227711 0.000000 21 C 4.717016 3.034815 2.503573 3.719635 1.400222 22 C 5.972988 4.411666 3.775496 2.453565 2.420871 23 C 6.316541 5.202800 4.266868 1.435479 2.792233 24 C 5.538462 4.939341 3.764809 2.453885 2.420975 25 C 4.155823 3.756635 2.486855 3.720238 1.399827 26 C 3.866621 6.243203 5.748902 10.259984 6.750139 27 C 4.882338 7.241278 6.555670 10.500095 7.365079 28 C 6.138056 8.535118 7.909722 11.836090 8.746640 29 C 6.585761 8.991419 8.551738 12.881235 9.539956 30 C 5.874119 8.213889 7.955463 12.695109 9.080268 31 C 4.527644 6.848026 6.598246 11.452146 7.747542 32 H 6.810139 8.018156 7.115409 8.890795 7.194386 33 H 5.698055 7.609812 7.193181 11.233308 8.048836 34 H 2.454414 4.196858 3.177076 7.072919 3.773607 35 H 2.120026 4.267180 4.329092 9.790313 5.699122 36 H 3.489804 1.079770 2.208709 6.611364 2.940009 37 H 4.822927 2.753528 2.729161 4.584814 2.161058 38 H 6.859668 5.077235 4.648699 2.675224 3.403699 39 H 6.179889 5.875698 4.633398 2.675772 3.403946 40 H 3.778461 4.022961 2.686427 4.593766 2.150859 41 H 4.904348 7.144112 6.284440 9.742460 6.906818 42 H 7.650990 10.059250 9.629615 13.899976 10.611899 43 H 6.517670 8.772781 8.654826 13.586639 9.854683 44 H 3.357026 5.096436 4.951783 9.788471 6.059880 45 H 2.578923 3.930450 3.508629 8.030296 4.423101 46 H 2.771903 4.806209 4.202866 8.591110 5.103384 47 H 2.697397 4.500954 4.416617 9.468329 5.611576 48 H 3.440315 5.716469 5.412672 10.250217 6.538780 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407653 1.399661 0.000000 24 C 2.789125 2.426575 1.399112 0.000000 25 C 2.414318 2.789099 2.407624 1.386134 0.000000 26 C 8.006433 9.043147 8.999015 7.905668 6.703333 27 C 8.679920 9.582385 9.339174 8.133345 7.057956 28 C 10.063130 10.965731 10.699797 9.473865 8.422856 29 C 10.818932 11.821209 11.682182 10.511755 9.379270 30 C 10.294034 11.396815 11.420356 10.344037 9.121981 31 C 8.937452 10.064639 10.148292 9.122557 7.868123 32 H 7.952453 8.385668 8.109694 7.360796 6.872917 33 H 9.046444 10.004389 10.066014 9.180635 8.133453 34 H 5.092925 5.979408 5.819240 4.709986 3.527799 35 H 6.793417 8.061540 8.385887 7.534788 6.162497 36 H 2.942579 4.261920 5.272376 5.281406 4.281238 37 H 1.084402 2.133454 3.385728 3.873290 3.401875 38 H 2.146910 1.083866 2.157467 3.408321 3.872939 39 H 3.873094 3.408437 2.156921 1.083976 2.147653 40 H 3.395589 3.872648 3.390816 2.142512 1.083566 41 H 8.240370 9.027915 8.652754 7.394171 6.420606 42 H 11.896961 12.888104 12.721101 11.531048 10.420475 43 H 11.021407 12.176352 12.283275 11.253329 9.998550 44 H 6.997353 8.149644 8.469897 7.717718 6.493544 45 H 5.341622 6.429185 6.724772 6.024142 4.851218 46 H 6.462088 7.449234 7.319684 6.160000 4.928520 47 H 6.816846 7.974377 8.117335 7.144870 5.828536 48 H 7.844342 8.946530 8.938529 7.825163 6.543032 26 27 28 29 30 26 C 0.000000 27 C 1.393742 0.000000 28 C 2.405823 1.385330 0.000000 29 C 2.825147 2.428866 1.384962 0.000000 30 C 2.442992 2.785979 2.380813 1.390405 0.000000 31 C 1.394867 2.378968 2.720569 2.394039 1.384299 32 H 5.561786 5.495234 6.273717 7.041481 7.094580 33 H 3.048279 3.539738 3.914502 3.897567 3.445970 34 H 3.196822 3.609085 4.993467 5.876966 5.635010 35 H 2.758249 4.039969 4.998549 5.055536 4.099329 36 H 7.296826 8.316452 9.605245 10.031149 9.209123 37 H 8.304907 9.119076 10.487865 11.129257 10.480037 38 H 10.014508 10.598549 11.982758 12.808084 12.337966 39 H 8.132784 8.176060 9.463591 10.594319 10.568206 40 H 5.898799 6.138639 7.481855 8.487219 8.320963 41 H 2.146009 1.081638 2.146024 3.402892 3.867511 42 H 3.908126 3.404807 2.147622 1.083163 2.162269 43 H 3.410104 3.868877 3.377348 2.162237 1.083390 44 H 2.751962 3.991957 4.927340 4.986430 4.057911 45 H 3.461308 4.469226 5.690076 6.121365 5.430569 46 H 3.332299 3.678389 4.770910 5.476516 5.248707 47 H 4.010372 4.743178 5.667183 5.990623 5.426291 48 H 2.668936 3.206037 3.957123 4.271627 3.876425 31 32 33 34 35 31 C 0.000000 32 H 6.402504 0.000000 33 H 2.984548 4.162594 0.000000 34 H 4.434867 5.021137 4.936355 0.000000 35 H 2.823655 7.125755 4.719685 3.491859 0.000000 36 H 7.845629 8.831977 8.538921 5.237032 5.212252 37 H 9.101344 8.410461 9.218679 5.623401 6.806200 38 H 10.991179 9.132173 10.836477 7.000161 8.928369 39 H 9.423140 7.408468 9.460139 4.996335 8.072308 40 H 7.125071 6.520119 7.560611 2.753005 5.623819 41 H 3.367008 5.156188 4.121733 3.169361 4.522506 42 H 3.386795 7.800247 4.659520 6.930362 6.062871 43 H 2.135598 7.887291 3.963136 6.556612 4.572065 44 H 2.820831 5.160800 2.697551 3.633242 2.563595 45 H 4.113488 4.604391 3.797288 2.539298 3.069998 46 H 4.259122 7.388339 6.178388 2.649034 3.061381 47 H 4.433216 8.585602 6.758602 3.890466 2.512775 48 H 3.077334 7.833840 5.640490 3.743982 2.473984 36 37 38 39 40 36 H 0.000000 37 H 2.336488 0.000000 38 H 4.726918 2.457547 0.000000 39 H 6.291796 4.957224 4.303260 0.000000 40 H 4.747395 4.297952 4.956497 2.472223 0.000000 41 H 8.219851 8.791046 10.066394 7.334375 5.456560 42 H 11.095091 12.212333 13.879475 11.572872 9.508740 43 H 9.718941 11.123687 13.085716 11.529916 9.239093 44 H 5.986586 7.000765 8.945976 8.242235 6.075698 45 H 4.836026 5.447235 7.241330 6.598623 4.560615 46 H 5.817077 6.899504 8.476203 6.381272 4.041152 47 H 5.392907 7.007215 8.908229 7.555949 5.157762 48 H 6.714255 8.125911 9.937045 8.086294 5.700623 41 42 43 44 45 41 H 0.000000 42 H 4.287845 0.000000 43 H 4.950492 2.518584 0.000000 44 H 4.474781 5.983316 4.537759 0.000000 45 H 4.538652 7.176495 6.086996 1.772040 0.000000 46 H 3.517932 6.436505 6.083247 4.762164 4.410817 47 H 4.911951 6.910219 6.006887 4.907799 4.852656 48 H 3.563938 5.172967 4.574746 4.424525 4.756018 46 47 48 46 H 0.000000 47 H 1.775995 0.000000 48 H 1.774569 1.771203 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319550 0.0729766 0.0655422 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4890248083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4465692096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000130 -0.000081 0.000090 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3663 3593. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1365 734. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680110 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013227 -0.000001660 0.000009803 2 9 -0.000000882 0.000004077 -0.000005910 3 9 0.000001373 -0.000000485 -0.000004135 4 8 0.000004190 -0.000003342 0.000002696 5 7 -0.000006036 0.000006582 -0.000003016 6 7 -0.000000941 -0.000002422 -0.000006979 7 7 -0.000010674 -0.000001550 -0.000012714 8 7 -0.000002015 0.000000307 0.000011311 9 7 -0.000000988 -0.000002132 -0.000007163 10 6 -0.000002550 -0.000010852 0.000003239 11 6 0.000009594 -0.000005246 0.000021345 12 6 0.000025402 -0.000000427 -0.000003905 13 6 0.000007925 0.000001761 0.000010751 14 6 -0.000003960 0.000004165 -0.000001430 15 6 -0.000012112 0.000001697 -0.000000003 16 6 0.000008881 -0.000006953 0.000014020 17 6 -0.000008203 0.000013001 -0.000006443 18 6 0.000020354 -0.000004234 -0.000014683 19 6 -0.000000292 0.000000294 0.000006805 20 6 -0.000004054 0.000000746 -0.000006918 21 6 0.000007022 -0.000002186 -0.000008161 22 6 -0.000005086 -0.000001418 -0.000000361 23 6 0.000002212 -0.000004440 -0.000005881 24 6 -0.000007458 0.000004940 -0.000004329 25 6 -0.000002604 -0.000000731 0.000002856 26 6 0.000009756 0.000002268 -0.000012495 27 6 -0.000000883 -0.000002782 -0.000001208 28 6 -0.000007021 0.000001718 0.000011271 29 6 -0.000007576 0.000002680 0.000001420 30 6 0.000006122 -0.000001389 -0.000002426 31 6 -0.000002235 0.000005260 0.000001048 32 1 0.000002580 0.000001307 0.000001026 33 1 0.000005466 0.000000302 -0.000004405 34 1 0.000001269 0.000001242 -0.000002848 35 1 -0.000001527 0.000000712 0.000001814 36 1 -0.000000464 0.000000640 0.000002363 37 1 -0.000001920 0.000001976 0.000007103 38 1 0.000001481 -0.000001263 0.000000064 39 1 0.000001122 -0.000007713 -0.000001175 40 1 0.000001580 0.000000101 -0.000001679 41 1 -0.000004999 0.000000765 0.000001440 42 1 -0.000000319 -0.000000756 0.000000711 43 1 -0.000003387 0.000001441 0.000003854 44 1 -0.000005407 0.000002445 0.000000583 45 1 -0.000000440 -0.000001780 0.000004164 46 1 0.000002089 0.000000071 0.000002019 47 1 -0.000001043 0.000001042 -0.000001090 48 1 -0.000000118 0.000002222 -0.000002348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025402 RMS 0.000006096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021243 RMS 0.000003820 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 DE= 9.28D-09 DEPred=-1.29D-09 R=-7.19D+00 Trust test=-7.19D+00 RLast= 9.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00129 0.00214 0.00379 0.00457 Eigenvalues --- 0.00580 0.00645 0.00788 0.00979 0.01226 Eigenvalues --- 0.01364 0.01477 0.01497 0.01566 0.01691 Eigenvalues --- 0.01783 0.01889 0.02010 0.02019 0.02047 Eigenvalues --- 0.02096 0.02152 0.02182 0.02223 0.02288 Eigenvalues --- 0.02375 0.02446 0.02478 0.02572 0.02612 Eigenvalues --- 0.03035 0.03205 0.03320 0.03803 0.03984 Eigenvalues --- 0.04423 0.04499 0.04731 0.05155 0.05316 Eigenvalues --- 0.05516 0.05620 0.05940 0.06181 0.06490 Eigenvalues --- 0.07059 0.07489 0.07691 0.08329 0.10150 Eigenvalues --- 0.11178 0.11719 0.12648 0.12914 0.13453 Eigenvalues --- 0.14068 0.14283 0.14487 0.14718 0.14884 Eigenvalues --- 0.15333 0.15442 0.15482 0.15634 0.15778 Eigenvalues --- 0.16485 0.16533 0.17358 0.18297 0.18674 Eigenvalues --- 0.19298 0.19700 0.20270 0.20862 0.21577 Eigenvalues --- 0.21843 0.22197 0.22363 0.22528 0.22981 Eigenvalues --- 0.23253 0.23911 0.24611 0.25508 0.25940 Eigenvalues --- 0.27398 0.27633 0.28247 0.28409 0.29238 Eigenvalues --- 0.30040 0.30444 0.30981 0.32092 0.32940 Eigenvalues --- 0.33457 0.33786 0.34059 0.34380 0.34425 Eigenvalues --- 0.34925 0.34994 0.35268 0.35452 0.35476 Eigenvalues --- 0.35615 0.35805 0.35987 0.36097 0.36314 Eigenvalues --- 0.36697 0.37302 0.37497 0.37821 0.39230 Eigenvalues --- 0.39781 0.40708 0.41521 0.41720 0.42393 Eigenvalues --- 0.42578 0.43306 0.44733 0.45365 0.46090 Eigenvalues --- 0.47043 0.47739 0.48101 0.48804 0.49249 Eigenvalues --- 0.49442 0.50455 0.51964 0.52840 0.57893 Eigenvalues --- 0.62264 0.63345 1.25506 Eigenvalue 1 is 2.78D-09 Eigenvector: D15 D16 D63 D64 D14 1 -0.28197 -0.27069 -0.24689 -0.23251 -0.23106 D65 D66 D18 D67 D19 1 -0.22901 -0.21463 -0.19952 -0.19857 -0.18823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 255 254 253 252 251 RFO step: Lambda=-6.82930254D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03104 0.11818 0.57283 0.05698 0.22097 Iteration 1 RMS(Cart)= 0.00015030 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 3.27555 0.00001 0.00004 -0.00001 0.00004 3.27559 R2 3.24671 -0.00001 -0.00003 0.00001 -0.00002 3.24669 R3 2.56004 0.00000 -0.00001 0.00000 -0.00001 2.56004 R4 2.54117 0.00000 0.00002 -0.00001 0.00001 2.54117 R5 2.65379 0.00001 0.00001 -0.00001 0.00000 2.65379 R6 1.84093 0.00000 0.00000 -0.00001 -0.00001 1.84091 R7 2.55554 -0.00001 -0.00001 0.00000 -0.00001 2.55554 R8 2.54032 -0.00001 -0.00002 0.00000 -0.00002 2.54030 R9 2.73549 -0.00002 -0.00005 0.00000 -0.00005 2.73545 R10 2.49452 -0.00001 -0.00001 0.00000 -0.00001 2.49451 R11 2.56896 0.00000 0.00002 0.00001 0.00003 2.56898 R12 2.49710 -0.00001 -0.00003 -0.00001 -0.00004 2.49707 R13 2.46212 -0.00001 -0.00001 0.00000 -0.00001 2.46211 R14 2.60719 -0.00002 -0.00005 0.00000 -0.00005 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00001 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93584 0.00000 -0.00003 0.00000 -0.00003 2.93580 R19 2.06052 0.00001 0.00002 -0.00001 0.00002 2.06053 R20 2.06040 0.00000 0.00001 0.00001 0.00002 2.06042 R21 2.95522 0.00001 0.00004 -0.00001 0.00003 2.95526 R22 2.88410 0.00001 0.00004 0.00002 0.00006 2.88415 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90170 R24 2.84679 0.00000 0.00002 -0.00001 0.00001 2.84680 R25 2.06384 0.00000 0.00000 -0.00001 -0.00001 2.06383 R26 2.06360 0.00000 0.00001 0.00000 0.00002 2.06362 R27 2.06427 0.00000 0.00000 0.00000 -0.00001 2.06426 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58132 0.00001 0.00003 0.00000 0.00003 2.58135 R30 2.04047 0.00000 0.00001 0.00000 0.00001 2.04048 R31 2.78680 -0.00001 -0.00003 0.00000 -0.00004 2.78676 R32 2.71266 0.00000 0.00000 -0.00001 -0.00001 2.71265 R33 2.64604 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 -0.00001 -0.00001 2.64528 R35 2.61841 0.00000 -0.00001 0.00000 0.00000 2.61841 R36 2.04922 0.00001 0.00002 0.00000 0.00002 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00001 0.00000 2.64394 R40 2.61941 0.00000 -0.00001 0.00000 -0.00001 2.61941 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00000 2.04765 R43 2.63379 -0.00001 -0.00001 0.00001 -0.00001 2.63378 R44 2.63592 0.00001 0.00001 0.00002 0.00003 2.63594 R45 2.61789 0.00000 -0.00002 0.00001 -0.00001 2.61789 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61720 0.00000 0.00001 -0.00001 0.00000 2.61720 R48 2.62748 -0.00001 -0.00002 0.00000 -0.00002 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 0.00000 -0.00001 -0.00001 2.61593 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56330 -0.00001 -0.00002 -0.00001 -0.00003 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00001 0.00000 1.91280 A4 2.11271 -0.00001 -0.00004 0.00000 -0.00003 2.11268 A5 2.25579 0.00000 0.00003 -0.00001 0.00002 2.25581 A6 1.78829 0.00000 0.00000 -0.00001 -0.00001 1.78828 A7 1.78570 0.00000 -0.00001 0.00000 -0.00001 1.78569 A8 1.95775 0.00000 -0.00001 0.00000 -0.00001 1.95774 A9 2.00904 0.00000 0.00000 0.00000 0.00000 2.00904 A10 2.12272 0.00000 0.00002 0.00000 0.00002 2.12273 A11 2.15141 0.00000 -0.00001 0.00000 -0.00001 2.15139 A12 1.92893 0.00000 0.00002 0.00000 0.00002 1.92895 A13 2.14433 0.00000 0.00003 -0.00001 0.00002 2.14435 A14 2.20989 -0.00001 -0.00004 0.00000 -0.00004 2.20985 A15 1.95447 0.00001 0.00004 0.00002 0.00006 1.95453 A16 1.90088 0.00000 0.00003 -0.00003 0.00001 1.90088 A17 1.86004 0.00000 0.00000 0.00002 0.00002 1.86006 A18 1.93124 0.00000 -0.00003 -0.00001 -0.00004 1.93121 A19 1.91788 0.00000 -0.00002 0.00000 -0.00002 1.91787 A20 1.89721 0.00000 -0.00003 0.00000 -0.00003 1.89718 A21 1.91365 0.00000 0.00001 0.00001 0.00002 1.91368 A22 1.92940 0.00001 0.00003 0.00000 0.00003 1.92944 A23 1.86952 0.00000 0.00000 0.00001 0.00001 1.86953 A24 1.91513 -0.00001 -0.00003 -0.00003 -0.00006 1.91507 A25 1.90802 0.00001 0.00003 -0.00001 0.00002 1.90804 A26 1.92753 0.00000 -0.00003 0.00001 -0.00002 1.92751 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94402 A28 1.92667 0.00000 -0.00002 0.00003 0.00001 1.92668 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91485 0.00000 0.00002 -0.00003 -0.00001 1.91484 A31 1.90230 0.00000 0.00000 -0.00001 0.00000 1.90229 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.92275 0.00000 -0.00003 0.00000 -0.00003 1.92272 A34 1.92542 0.00000 0.00003 0.00000 0.00003 1.92544 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89872 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89660 0.00000 -0.00001 0.00000 -0.00001 1.89659 A38 1.89088 0.00000 0.00001 0.00000 0.00001 1.89088 A39 1.98473 0.00001 0.00001 0.00001 0.00002 1.98475 A40 2.14616 0.00000 0.00001 -0.00002 -0.00001 2.14616 A41 2.15220 -0.00001 -0.00002 0.00001 -0.00001 2.15218 A42 1.92594 0.00000 0.00001 0.00000 0.00002 1.92596 A43 2.10983 0.00000 0.00001 -0.00001 -0.00001 2.10982 A44 2.24720 0.00000 -0.00002 0.00001 -0.00001 2.24719 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20846 0.00000 -0.00001 0.00000 -0.00001 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00001 0.00000 2.09044 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10632 0.00000 0.00000 0.00000 0.00001 2.10633 A52 2.10019 0.00000 0.00003 0.00000 0.00003 2.10023 A53 2.07652 -0.00001 -0.00004 -0.00001 -0.00004 2.07648 A54 2.08800 0.00000 0.00000 0.00000 -0.00001 2.08799 A55 2.09930 0.00000 0.00001 0.00000 0.00001 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00001 0.00000 2.09186 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0.00000 0.00003 -0.00001 0.00002 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13922 0.00000 -0.00003 0.00000 -0.00004 3.13918 D87 -3.11596 0.00000 0.00003 0.00000 0.00003 -3.11593 D88 0.01597 0.00000 -0.00001 0.00000 -0.00001 0.01597 D89 3.13818 0.00000 -0.00010 0.00003 -0.00007 3.13811 D90 0.00051 0.00000 -0.00002 0.00000 -0.00002 0.00049 D91 0.00622 0.00000 -0.00007 0.00004 -0.00003 0.00619 D92 -3.13145 0.00000 0.00001 0.00001 0.00002 -3.13143 D93 3.14139 0.00000 0.00011 -0.00004 0.00008 3.14146 D94 0.00286 0.00000 0.00015 -0.00003 0.00012 0.00298 D95 -0.00413 0.00000 0.00004 -0.00001 0.00003 -0.00410 D96 3.14053 0.00000 0.00008 0.00000 0.00007 3.14060 D97 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 D98 -3.13511 0.00000 -0.00006 0.00001 -0.00004 -3.13516 D99 3.13853 0.00000 -0.00007 0.00001 -0.00006 3.13846 D100 0.00340 0.00000 -0.00009 0.00001 -0.00009 0.00332 D101 -3.10945 0.00000 -0.00010 -0.00002 -0.00011 -3.10956 D102 0.02714 0.00000 -0.00009 0.00000 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0.00017 D121 3.13178 0.00000 0.00002 0.00001 0.00003 3.13181 D122 0.00079 0.00000 -0.00004 -0.00002 -0.00006 0.00073 D123 -0.00872 0.00000 -0.00001 0.00002 0.00001 -0.00871 D124 -3.13971 0.00000 -0.00006 -0.00001 -0.00008 -3.13978 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000745 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-1.010665D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927117 6.676582 2 9 0 -2.008109 10.812134 2.835843 3 9 0 2.410581 9.471023 -0.001325 4 8 0 1.072965 8.393532 4.469787 5 7 0 1.117587 11.168678 5.085031 6 7 0 2.150548 10.905431 5.917192 7 7 0 2.702027 12.547974 4.464087 8 7 0 -0.511175 7.358239 6.486026 9 7 0 3.789608 4.282811 11.979412 10 6 0 3.071560 11.757103 5.506230 11 6 0 1.466616 12.143225 4.227422 12 6 0 -0.104947 10.395895 5.144864 13 6 0 -0.064635 9.168939 4.192760 14 6 0 -1.365132 8.319036 4.371691 15 6 0 -1.373326 7.103773 3.433141 16 6 0 -1.499127 7.858958 5.799906 17 6 0 -2.209218 7.235456 8.040114 18 6 0 -0.890806 7.007216 7.765116 19 6 0 2.997889 4.745153 11.269039 20 6 0 0.109869 6.429450 8.681383 21 6 0 -0.108377 6.398931 10.064153 22 6 0 0.832812 5.844288 10.916460 23 6 0 2.017667 5.317024 10.390000 24 6 0 2.251598 5.349889 9.010973 25 6 0 1.300968 5.903352 8.167564 26 6 0 0.061731 9.652650 2.750738 27 6 0 1.187174 9.326208 1.996206 28 6 0 1.312079 9.800781 0.700710 29 6 0 0.351391 10.601315 0.105445 30 6 0 -0.777061 10.933196 0.846828 31 6 0 -0.900321 10.457967 2.141136 32 1 0 4.041944 11.814093 5.978755 33 1 0 0.798745 12.522275 3.467354 34 1 0 0.906314 7.948033 5.319942 35 1 0 -2.219936 8.956398 4.135402 36 1 0 -2.757725 7.021719 8.945303 37 1 0 -1.011672 6.826008 10.485595 38 1 0 0.658168 5.826123 11.986011 39 1 0 3.170526 4.941635 8.606106 40 1 0 1.475972 5.925169 7.098445 41 1 0 1.960805 8.706462 2.429036 42 1 0 0.483691 10.955140 -0.909711 43 1 0 -1.560651 11.556407 0.432906 44 1 0 -0.945899 11.045289 4.899846 45 1 0 -0.211007 10.061027 6.177061 46 1 0 -0.493781 6.482383 3.614208 47 1 0 -2.269615 6.501942 3.599628 48 1 0 -1.364775 7.426156 2.389557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903509 0.000000 3 F 8.727868 5.419679 0.000000 4 O 4.649596 4.244105 4.789681 0.000000 5 N 5.471458 3.867292 5.515876 2.842877 0.000000 6 N 5.991834 5.176663 6.095407 3.092863 1.352331 7 N 7.660265 5.277282 5.430697 4.462428 2.190544 8 N 2.553213 5.243476 7.422010 2.765240 4.374368 9 N 9.348978 12.643197 13.128492 8.981795 10.103828 10 C 7.267474 5.816096 5.999685 4.047493 2.083666 11 C 6.607664 3.972658 5.090583 3.778081 1.344268 12 C 4.096498 3.021069 5.802286 2.419228 1.447537 13 C 4.035620 2.884165 4.879374 1.404326 2.488525 14 C 2.848815 2.997964 5.891209 2.441206 3.846194 15 C 3.717637 3.809417 5.631818 2.953380 5.045477 16 C 1.733367 4.214971 7.179057 2.944596 4.279309 17 C 1.718072 6.318030 9.539656 4.986091 5.938887 18 C 2.539670 6.326412 8.791308 4.078904 5.341747 19 C 8.191771 11.532002 12.235191 7.952725 9.112583 20 C 3.986153 7.606845 9.483346 4.745810 6.034031 21 C 4.704409 8.679505 10.821125 6.055654 7.003223 22 C 6.078719 9.901853 11.612089 6.936564 7.901633 23 C 6.760757 10.171941 11.197755 6.738418 7.949509 24 C 6.292555 9.279733 9.911132 5.592433 7.110366 25 C 4.975536 7.967018 8.982776 4.463915 6.104039 26 C 5.265024 2.374002 3.622697 2.358622 2.976928 27 C 6.429338 3.622541 2.346876 2.646040 3.597274 28 C 7.599638 4.074957 1.344730 4.030318 4.596873 29 C 7.843179 3.614797 2.351430 4.943931 5.070033 30 C 6.923328 2.342289 3.608098 4.795656 4.648387 31 C 5.599496 1.354713 4.065251 3.684883 3.639173 32 H 8.067501 6.890933 6.626664 4.774103 3.125247 33 H 6.766919 3.346912 4.892841 4.257533 2.133252 34 H 4.128532 4.782017 5.735695 0.974169 3.236105 35 H 2.848593 2.275407 6.230492 3.357355 4.115220 36 H 2.454006 7.228738 10.618504 6.048661 6.864183 37 H 4.432413 8.683363 11.343870 6.556888 7.249732 38 H 6.777500 10.756157 12.651184 7.953444 8.739421 39 H 7.115053 9.725068 9.756061 5.781391 7.442351 40 H 4.914934 7.361454 7.990826 3.628370 5.628202 41 H 6.571774 4.511278 2.587181 2.247409 3.718580 42 H 8.877356 4.500967 2.596280 5.987327 6.031945 43 H 7.362511 2.555048 4.506447 5.765077 5.381966 44 H 4.131585 2.332973 6.145384 3.360443 2.075450 45 H 3.541471 3.867489 6.737453 2.709964 2.045625 46 H 4.208442 4.652503 5.517188 2.615187 5.169255 47 H 3.467262 4.385146 6.609579 3.938037 5.954661 48 H 4.613061 3.475326 4.914378 3.347499 5.237764 6 7 8 9 10 6 N 0.000000 7 N 2.261326 0.000000 8 N 4.471120 6.430106 0.000000 9 N 9.126671 11.223897 7.624452 0.000000 10 C 1.320037 1.359447 5.757255 9.913763 0.000000 11 C 2.203456 1.321391 5.648808 11.281655 2.088129 12 C 2.437904 3.601945 3.345309 9.962349 3.474718 13 C 3.300925 4.375605 2.955859 9.968018 4.273115 14 C 4.630121 5.868070 2.474426 10.036925 5.726405 15 C 5.748113 6.878276 3.182477 10.375570 6.760783 16 C 4.755511 6.435914 1.302893 8.885146 6.014396 17 C 6.081371 8.070388 2.305129 7.760290 7.399491 18 C 5.278327 7.382767 1.379640 6.862139 6.585159 19 C 8.204223 10.357555 6.482204 1.159831 9.076499 20 C 5.642652 7.870274 2.463318 5.387535 6.872924 21 C 6.527524 8.778944 3.726327 4.831197 7.719887 22 C 7.234935 9.490338 4.871047 3.508663 8.321296 23 C 7.159187 9.373976 5.079627 2.595304 8.150859 24 C 6.359696 8.525813 4.247557 3.509382 7.349010 25 C 5.550383 7.734967 2.868471 4.832149 6.669639 26 C 3.994878 4.276638 4.420963 11.309317 4.591354 27 C 4.335455 4.331858 5.188041 11.483593 4.666951 28 C 5.397682 4.862307 6.539124 12.798252 5.478685 29 C 6.091458 5.320971 7.209256 13.882936 6.156594 30 C 5.854934 5.272203 6.682183 13.748327 6.099241 31 C 4.875103 4.768767 5.351432 12.526758 5.365394 32 H 2.099247 2.151320 6.390841 9.632848 1.080821 33 H 3.231604 2.148632 6.123360 12.218394 3.147728 34 H 3.263592 5.011640 1.927922 8.129931 4.385431 35 H 5.106333 6.101900 3.316536 10.930943 6.141909 36 H 6.952972 8.968260 3.347877 7.718485 8.260244 37 H 6.892868 9.098957 4.065749 5.634858 8.110644 38 H 8.053392 10.292716 5.827914 3.491099 9.109804 39 H 6.620987 8.673650 4.887702 3.492350 7.487965 40 H 5.162695 7.232192 2.525370 5.645715 6.252399 41 H 4.127796 4.409995 4.938375 10.682831 4.473176 42 H 7.027624 6.027922 8.283984 14.885515 6.964518 43 H 6.653883 5.950130 7.440852 14.657839 6.872865 44 H 3.262290 3.969297 4.037238 10.875494 4.124846 45 H 2.521406 4.195826 2.736900 9.113724 3.755254 46 H 5.644428 6.908465 3.002460 9.652055 6.641843 47 H 6.655799 7.875216 3.486639 10.576365 7.731752 48 H 6.075118 6.861164 4.185010 11.331973 6.939151 11 12 13 14 15 11 C 0.000000 12 C 2.522830 0.000000 13 C 3.345491 1.553560 0.000000 14 C 4.760676 2.549354 1.563855 0.000000 15 C 5.838855 3.921333 2.560196 1.535516 0.000000 16 C 5.442728 2.967974 2.521257 1.506461 2.487511 17 C 7.220427 4.774809 4.810377 3.917136 4.684043 18 C 6.667181 4.355047 4.256446 3.668949 4.359834 19 C 10.327664 8.891794 8.889469 8.909658 9.277494 20 C 7.370601 5.318440 5.261463 4.931491 5.495327 21 C 8.339361 6.338386 6.492158 6.137618 6.787284 22 C 9.209862 7.409983 7.554261 7.334122 7.902747 23 C 9.212927 7.603412 7.588083 7.528309 7.942870 24 C 8.345536 6.779549 6.570027 6.589347 6.879563 25 C 7.381610 5.594306 5.322405 5.229940 5.568448 26 C 3.218270 2.512376 1.526228 2.538100 3.003637 27 C 3.604441 3.567612 2.533102 3.629269 3.682412 28 C 4.236581 4.702406 3.806439 4.779030 4.685236 29 C 4.540034 5.064206 4.350968 5.133820 5.126501 30 C 4.233990 4.383325 3.849080 4.427676 4.659295 31 C 3.577020 3.107870 2.563031 3.125133 3.625415 32 H 3.131742 4.461319 5.201020 6.635853 7.615275 33 H 1.080479 2.855204 3.537867 4.813254 5.837742 34 H 4.371175 2.654305 1.924550 2.489235 3.077263 35 H 4.873910 2.750335 2.166515 1.092133 2.154563 36 H 8.144524 5.732855 5.869408 4.953814 5.683944 37 H 8.577845 6.487654 6.781296 6.303482 7.067181 38 H 10.037682 8.262352 8.510677 8.263548 8.883183 39 H 8.598783 7.242780 6.914765 7.064650 7.216716 40 H 6.848874 5.128662 4.619363 4.608432 4.789786 41 H 3.910211 3.807524 2.725254 3.871158 3.833180 42 H 5.363565 6.108775 5.433819 6.185500 6.094417 43 H 4.889484 5.066400 4.698358 5.102238 5.372379 44 H 2.734565 1.090388 2.190271 2.808409 4.227229 45 H 3.309239 1.090329 2.180527 2.761503 4.198265 46 H 6.021987 4.220152 2.781451 2.169407 1.092021 47 H 6.795412 4.715550 3.510928 2.171635 1.092361 48 H 5.800453 4.242432 2.824747 2.173957 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431360 0.000000 18 C 2.226559 1.365990 0.000000 19 C 7.735008 6.613738 5.702311 0.000000 20 C 3.596563 2.537526 1.474690 4.227704 0.000000 21 C 4.716955 3.034805 2.503553 3.719626 1.400220 22 C 5.972935 4.411651 3.775478 2.453562 2.420874 23 C 6.316504 5.202778 4.266846 1.435473 2.792231 24 C 5.538439 4.939313 3.764783 2.453879 2.420967 25 C 4.155807 3.756615 2.486836 3.720230 1.399823 26 C 3.866657 6.243199 5.748881 10.259922 6.750103 27 C 4.882333 7.241239 6.555611 10.500009 7.365011 28 C 6.138026 8.535062 7.909648 11.836001 8.746560 29 C 6.585730 8.991368 8.551676 12.881166 9.539890 30 C 5.874122 8.213873 7.955436 12.695062 9.080232 31 C 4.527695 6.848046 6.598252 11.452114 7.747533 32 H 6.810180 8.018114 7.115418 8.890842 7.194428 33 H 5.698030 7.609759 7.193136 11.233261 8.048799 34 H 2.454475 4.196861 3.177051 7.072827 3.773553 35 H 2.120027 4.267145 4.329055 9.790254 5.699070 36 H 3.489779 1.079773 2.208719 6.611324 2.939989 37 H 4.822890 2.753569 2.729185 4.584792 2.161086 38 H 6.859608 5.077226 4.648683 2.675227 3.403704 39 H 6.179901 5.875679 4.633390 2.675748 3.403950 40 H 3.778485 4.022961 2.686431 4.593749 2.150867 41 H 4.904300 7.144029 6.284335 9.742339 6.906706 42 H 7.650940 10.059184 9.629536 13.899896 10.611819 43 H 6.517638 8.772734 8.654775 13.586583 9.854628 44 H 3.356915 5.096281 4.951650 9.788350 6.059755 45 H 2.578877 3.930352 3.508533 8.030179 4.423001 46 H 2.771815 4.806089 4.202751 8.591052 5.103279 47 H 2.697474 4.501067 4.416753 9.468515 5.611723 48 H 3.440327 5.716489 5.412651 10.250162 6.538737 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789115 2.426575 1.399114 0.000000 25 C 2.414312 2.789102 2.407625 1.386130 0.000000 26 C 8.006352 9.043075 8.998981 7.905682 6.703353 27 C 8.679814 9.582290 9.339113 8.133330 7.057942 28 C 10.063019 10.965632 10.699732 9.473838 8.422825 29 C 10.818840 11.821131 11.682135 10.511741 9.379249 30 C 10.293968 11.396761 11.420333 10.344049 9.121990 31 C 8.937402 10.064597 10.148286 9.122594 7.868166 32 H 7.952335 8.385586 8.109789 7.361088 6.873187 33 H 9.046324 10.004292 10.066004 9.180720 8.133532 34 H 5.092824 5.979312 5.819175 4.709973 3.527807 35 H 6.793336 8.061467 8.385840 7.534767 6.162482 36 H 2.942573 4.261897 5.272334 5.281349 4.281193 37 H 1.084411 2.133433 3.385714 3.873288 3.401891 38 H 2.146913 1.083868 2.157469 3.408324 3.872944 39 H 3.873089 3.408435 2.156914 1.083982 2.147665 40 H 3.395591 3.872653 3.390812 2.142500 1.083568 41 H 8.240220 9.027778 8.652656 7.394121 6.420554 42 H 11.896861 12.888019 12.721042 11.531015 10.420434 43 H 11.021324 12.176284 12.283239 11.253326 9.998541 44 H 6.997153 8.149471 8.469800 7.717702 6.493528 45 H 5.341438 6.429024 6.724686 6.024143 4.851230 46 H 6.461989 7.449155 7.319616 6.159929 4.928433 47 H 6.817012 7.974560 8.117510 7.145016 5.828672 48 H 7.844307 8.946495 8.938481 7.825100 6.542972 26 27 28 29 30 26 C 0.000000 27 C 1.393738 0.000000 28 C 2.405811 1.385327 0.000000 29 C 2.825145 2.428870 1.384961 0.000000 30 C 2.442999 2.785983 2.380803 1.390395 0.000000 31 C 1.394882 2.378974 2.720557 2.394027 1.384293 32 H 5.561837 5.495451 6.274021 7.041788 7.094749 33 H 3.048193 3.539774 3.914634 3.897775 3.446084 34 H 3.196850 3.609081 4.993458 5.876974 5.635042 35 H 2.758273 4.039966 4.998522 5.055495 4.099309 36 H 7.296832 8.316420 9.605196 10.031111 9.209124 37 H 8.304824 9.118971 10.487757 11.129169 10.479974 38 H 10.014405 10.598426 11.982634 12.807983 12.337887 39 H 8.132871 8.176119 9.463635 10.594372 10.568284 40 H 5.898876 6.138673 7.481860 8.487230 8.321009 41 H 2.145983 1.081634 2.146041 3.402905 3.867511 42 H 3.908123 3.404800 2.147610 1.083161 2.162270 43 H 3.410097 3.868881 3.377354 2.162252 1.083391 44 H 2.751986 3.992038 4.927475 4.986618 4.058082 45 H 3.461336 4.469274 5.690161 6.121497 5.430698 46 H 3.332382 3.678435 4.770888 5.476435 5.248655 47 H 4.010330 4.743083 5.666974 5.990313 5.426014 48 H 2.668828 3.205833 3.956842 4.271303 3.876177 31 32 33 34 35 31 C 0.000000 32 H 6.402529 0.000000 33 H 2.984468 4.162571 0.000000 34 H 4.434919 5.021218 4.936329 0.000000 35 H 2.823685 7.125694 4.719556 3.491902 0.000000 36 H 7.845664 8.831917 8.538882 5.237030 5.212230 37 H 9.101293 8.410210 9.218501 5.623307 6.806130 38 H 10.991107 9.131969 10.836315 7.000040 8.928279 39 H 9.423245 7.408982 9.460349 4.996394 8.072335 40 H 7.125162 6.520533 7.560771 2.753100 5.623851 41 H 3.367001 5.156454 4.121762 3.169306 4.522472 42 H 3.386789 7.800637 4.659815 6.930360 6.062817 43 H 2.135569 7.887453 3.963272 6.556630 4.572000 44 H 2.820906 5.160783 2.697648 3.633204 2.563398 45 H 4.113564 4.604363 3.797348 2.539252 3.069914 46 H 4.259166 7.388574 6.178389 2.649137 3.061374 47 H 4.433092 8.585742 6.758457 3.890654 2.512743 48 H 3.077224 7.833833 5.640292 3.743976 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.336558 0.000000 38 H 4.726910 2.457515 0.000000 39 H 6.291738 4.957228 4.303257 0.000000 40 H 4.747367 4.297984 4.956503 2.472225 0.000000 41 H 8.219770 8.790896 10.066230 7.334407 5.456558 42 H 11.095039 12.212242 13.879370 11.572903 9.508722 43 H 9.718913 11.123606 13.085623 11.529979 9.239119 44 H 5.986447 7.000517 8.945750 8.242323 6.075765 45 H 4.835941 5.447006 7.241117 6.598726 4.560719 46 H 5.816949 6.899438 8.476128 6.381229 4.041079 47 H 5.393019 7.007423 8.908427 7.556091 5.157888 48 H 6.714289 8.125927 9.937018 8.086240 5.700564 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518626 0.000000 44 H 4.474812 5.983546 4.537920 0.000000 45 H 4.538645 7.176656 6.087119 1.772037 0.000000 46 H 3.517976 6.436370 6.083142 4.762079 4.410768 47 H 4.911888 6.909834 6.006527 4.907626 4.852639 48 H 3.563737 5.172594 4.574475 4.424379 4.755934 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774573 1.771208 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319485 0.0729764 0.0655433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4844750231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4420194754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000074 0.000032 -0.000045 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1441 984. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2908 1512. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001073 0.000000608 0.000004067 2 9 0.000000315 0.000000922 0.000002074 3 9 0.000000973 -0.000000522 -0.000002522 4 8 0.000002308 0.000001682 -0.000004673 5 7 -0.000002837 -0.000005372 -0.000000095 6 7 0.000001850 0.000003824 -0.000001393 7 7 0.000005797 0.000000339 0.000006700 8 7 -0.000001742 -0.000001388 0.000000723 9 7 -0.000001959 -0.000002850 -0.000002887 10 6 0.000007023 -0.000002874 -0.000003209 11 6 -0.000000330 -0.000005456 -0.000000949 12 6 0.000001201 0.000002075 0.000001870 13 6 0.000000155 0.000006004 0.000000384 14 6 0.000000748 -0.000002746 -0.000005992 15 6 -0.000001138 0.000001575 -0.000000720 16 6 0.000001789 0.000003725 0.000000984 17 6 0.000000194 0.000001272 0.000000410 18 6 -0.000003145 0.000003412 0.000000956 19 6 0.000004831 -0.000002936 0.000001645 20 6 -0.000001551 -0.000001395 0.000001197 21 6 0.000001207 0.000000295 0.000001661 22 6 -0.000000806 -0.000000318 -0.000001749 23 6 -0.000002235 -0.000001828 -0.000005047 24 6 -0.000001649 -0.000001693 -0.000000482 25 6 0.000001716 -0.000001364 -0.000000171 26 6 -0.000001756 0.000001510 -0.000002166 27 6 -0.000003366 0.000000840 0.000000764 28 6 -0.000004041 -0.000002641 0.000005002 29 6 -0.000000436 0.000002811 -0.000001755 30 6 0.000000765 0.000002236 -0.000000281 31 6 0.000001734 -0.000005761 0.000006777 32 1 0.000001314 -0.000002133 -0.000001408 33 1 0.000000706 0.000001196 -0.000000587 34 1 -0.000001576 -0.000001746 0.000001682 35 1 -0.000001946 0.000003954 0.000000331 36 1 0.000001416 0.000000584 0.000000979 37 1 0.000001079 -0.000000174 -0.000000353 38 1 0.000000935 -0.000001661 -0.000001168 39 1 -0.000001399 -0.000002393 -0.000001299 40 1 -0.000001130 -0.000000586 -0.000001591 41 1 -0.000000683 -0.000000354 -0.000000531 42 1 -0.000000705 0.000001042 0.000000170 43 1 -0.000000395 0.000001843 0.000001028 44 1 -0.000000391 0.000000896 0.000001532 45 1 0.000002786 0.000001757 -0.000000987 46 1 -0.000002654 0.000001349 -0.000000396 47 1 -0.000002483 0.000001047 0.000000801 48 1 -0.000001560 0.000001391 0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007023 RMS 0.000002394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008007 RMS 0.000001435 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= -8.49D-09 DEPred=-1.01D-08 R= 8.40D-01 Trust test= 8.40D-01 RLast= 8.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00168 0.00233 0.00343 0.00432 Eigenvalues --- 0.00518 0.00692 0.00771 0.01062 0.01212 Eigenvalues --- 0.01356 0.01442 0.01543 0.01596 0.01759 Eigenvalues --- 0.01818 0.01847 0.01956 0.02032 0.02041 Eigenvalues --- 0.02095 0.02153 0.02212 0.02232 0.02290 Eigenvalues --- 0.02337 0.02459 0.02501 0.02509 0.02615 Eigenvalues --- 0.03158 0.03263 0.03360 0.03754 0.03849 Eigenvalues --- 0.04444 0.04559 0.04698 0.05122 0.05283 Eigenvalues --- 0.05459 0.05521 0.05894 0.06414 0.06554 Eigenvalues --- 0.07056 0.07494 0.07907 0.08357 0.10369 Eigenvalues --- 0.10536 0.11586 0.12541 0.12856 0.13479 Eigenvalues --- 0.13948 0.14307 0.14580 0.14597 0.14792 Eigenvalues --- 0.15096 0.15446 0.15505 0.15580 0.15862 Eigenvalues --- 0.16046 0.16521 0.17574 0.18357 0.18788 Eigenvalues --- 0.19383 0.19858 0.20362 0.20838 0.21704 Eigenvalues --- 0.22008 0.22250 0.22399 0.22521 0.23051 Eigenvalues --- 0.23356 0.23859 0.24214 0.25464 0.26290 Eigenvalues --- 0.27176 0.27601 0.28014 0.28723 0.29546 Eigenvalues --- 0.29995 0.30528 0.31100 0.31547 0.32866 Eigenvalues --- 0.33295 0.33912 0.34078 0.34331 0.34657 Eigenvalues --- 0.34840 0.35008 0.35191 0.35460 0.35489 Eigenvalues --- 0.35622 0.35759 0.36049 0.36215 0.36347 Eigenvalues --- 0.36612 0.37168 0.37644 0.38563 0.39072 Eigenvalues --- 0.40304 0.40519 0.41666 0.41983 0.42454 Eigenvalues --- 0.42913 0.44385 0.45293 0.45453 0.46454 Eigenvalues --- 0.46994 0.47238 0.48284 0.49071 0.49286 Eigenvalues --- 0.49954 0.50631 0.52469 0.52762 0.57912 Eigenvalues --- 0.62274 0.63765 1.25666 Eigenvalue 1 is 2.52D-08 Eigenvector: D5 D7 D6 D13 D43 1 -0.31907 -0.27387 -0.25175 -0.19019 0.17060 D61 D60 D42 D44 D55 1 0.16827 0.16541 0.16520 0.16038 0.15734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 256 255 254 253 252 RFO step: Lambda=-9.47006369D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.24284 0.04675 -0.00819 0.49171 0.22688 Iteration 1 RMS(Cart)= 0.00049957 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00000 0.00000 -0.00004 -0.00003 3.27556 R2 3.24669 0.00000 -0.00001 0.00007 0.00006 3.24675 R3 2.56004 0.00000 0.00000 -0.00003 -0.00003 2.56001 R4 2.54117 0.00000 0.00001 0.00002 0.00003 2.54120 R5 2.65379 0.00000 0.00000 -0.00010 -0.00010 2.65370 R6 1.84091 0.00000 0.00001 0.00003 0.00004 1.84095 R7 2.55554 0.00000 0.00000 -0.00005 -0.00005 2.55549 R8 2.54030 0.00000 0.00000 -0.00007 -0.00007 2.54023 R9 2.73545 0.00000 0.00000 -0.00002 -0.00002 2.73543 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 -0.00001 0.00006 0.00006 2.56904 R12 2.49707 0.00001 0.00001 0.00006 0.00006 2.49713 R13 2.46211 0.00000 0.00000 -0.00004 -0.00004 2.46207 R14 2.60714 0.00000 0.00000 -0.00022 -0.00022 2.60692 R15 2.19176 0.00000 0.00000 0.00000 -0.00001 2.19176 R16 2.04245 0.00000 0.00000 0.00006 0.00005 2.04251 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93580 0.00000 0.00001 0.00008 0.00008 2.93589 R19 2.06053 0.00000 0.00001 -0.00009 -0.00008 2.06045 R20 2.06042 0.00000 0.00000 -0.00005 -0.00005 2.06037 R21 2.95526 0.00000 0.00000 -0.00005 -0.00005 2.95521 R22 2.88415 -0.00001 -0.00002 -0.00001 -0.00003 2.88413 R23 2.90170 0.00000 -0.00001 0.00011 0.00011 2.90181 R24 2.84680 0.00000 0.00001 0.00017 0.00018 2.84698 R25 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R26 2.06362 0.00000 -0.00001 0.00003 0.00002 2.06364 R27 2.06426 0.00000 0.00000 -0.00001 -0.00001 2.06425 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00001 0.00000 0.00000 2.78676 R32 2.71265 0.00000 0.00001 -0.00005 -0.00004 2.71261 R33 2.64603 0.00000 0.00000 0.00002 0.00003 2.64606 R34 2.64528 0.00000 0.00000 -0.00007 -0.00007 2.64521 R35 2.61841 0.00000 0.00000 -0.00003 -0.00004 2.61837 R36 2.04924 0.00000 0.00000 -0.00001 -0.00001 2.04924 R37 2.64497 0.00000 0.00000 0.00009 0.00009 2.64507 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00004 0.00004 2.64398 R40 2.61941 0.00000 0.00000 -0.00001 -0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00003 0.00003 2.04846 R42 2.04765 0.00000 0.00000 -0.00006 -0.00005 2.04759 R43 2.63378 0.00000 0.00000 -0.00008 -0.00008 2.63370 R44 2.63594 -0.00001 -0.00002 0.00011 0.00010 2.63604 R45 2.61789 0.00000 -0.00001 0.00001 0.00000 2.61789 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61720 0.00000 0.00000 -0.00011 -0.00010 2.61710 R48 2.62747 0.00000 0.00000 0.00008 0.00008 2.62755 R49 2.04688 0.00000 0.00000 -0.00002 -0.00002 2.04686 R50 2.61593 0.00000 0.00001 0.00001 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00003 0.00003 2.04735 A1 1.56327 0.00000 0.00001 -0.00005 -0.00005 1.56322 A2 1.86093 0.00000 -0.00001 0.00020 0.00019 1.86112 A3 1.91280 0.00000 0.00000 0.00001 0.00000 1.91281 A4 2.11268 0.00000 0.00000 -0.00006 -0.00006 2.11262 A5 2.25581 0.00000 0.00001 0.00003 0.00004 2.25585 A6 1.78828 0.00000 0.00000 0.00004 0.00004 1.78832 A7 1.78569 0.00000 0.00000 -0.00003 -0.00003 1.78566 A8 1.95774 0.00000 0.00001 0.00002 0.00003 1.95777 A9 2.00904 0.00000 0.00000 -0.00004 -0.00004 2.00900 A10 2.12273 0.00000 0.00000 0.00004 0.00004 2.12277 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00002 0.00002 1.92897 A13 2.14435 0.00000 0.00000 0.00000 0.00000 2.14435 A14 2.20985 0.00000 0.00000 -0.00002 -0.00002 2.20983 A15 1.95453 0.00000 -0.00001 -0.00001 -0.00003 1.95450 A16 1.90088 0.00000 0.00002 0.00003 0.00005 1.90093 A17 1.86006 0.00000 -0.00002 -0.00002 -0.00004 1.86002 A18 1.93121 0.00000 0.00001 -0.00013 -0.00012 1.93109 A19 1.91787 0.00000 0.00000 0.00021 0.00021 1.91808 A20 1.89718 0.00000 0.00000 -0.00007 -0.00007 1.89711 A21 1.91368 0.00000 -0.00001 0.00013 0.00012 1.91380 A22 1.92944 0.00000 0.00000 0.00007 0.00007 1.92951 A23 1.86953 0.00000 -0.00001 -0.00007 -0.00008 1.86945 A24 1.91507 0.00000 0.00002 0.00005 0.00007 1.91514 A25 1.90804 0.00000 0.00001 -0.00013 -0.00012 1.90791 A26 1.92751 0.00000 -0.00001 -0.00006 -0.00007 1.92744 A27 1.94402 0.00000 0.00000 -0.00009 -0.00009 1.94393 A28 1.92668 0.00000 -0.00002 0.00003 0.00001 1.92669 A29 1.88490 0.00000 -0.00001 0.00001 0.00000 1.88491 A30 1.91484 0.00000 0.00002 0.00002 0.00004 1.91488 A31 1.90229 0.00000 0.00001 0.00003 0.00004 1.90233 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 -0.00010 -0.00010 1.92262 A34 1.92544 0.00000 0.00000 0.00009 0.00009 1.92553 A35 1.92874 0.00000 0.00000 0.00003 0.00003 1.92877 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 -0.00001 -0.00001 1.89657 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89088 A39 1.98475 0.00000 -0.00001 0.00003 0.00002 1.98477 A40 2.14616 0.00000 0.00001 0.00004 0.00005 2.14621 A41 2.15218 0.00000 0.00000 -0.00006 -0.00006 2.15212 A42 1.92596 0.00000 0.00000 -0.00003 -0.00003 1.92593 A43 2.10982 0.00000 0.00001 0.00005 0.00006 2.10988 A44 2.24719 0.00000 0.00000 -0.00002 -0.00002 2.24717 A45 1.99294 0.00000 0.00000 0.00003 0.00004 1.99297 A46 2.08175 0.00000 0.00000 0.00006 0.00005 2.08180 A47 2.20845 0.00000 0.00000 -0.00009 -0.00009 2.20835 A48 2.11339 0.00000 0.00001 0.00004 0.00004 2.11343 A49 2.09044 0.00000 -0.00001 -0.00006 -0.00007 2.09037 A50 2.07936 0.00000 0.00000 0.00002 0.00003 2.07938 A51 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A52 2.10023 0.00000 0.00000 -0.00001 -0.00001 2.10022 A53 2.07648 0.00000 0.00001 0.00001 0.00002 2.07650 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09186 0.00000 -0.00001 -0.00006 -0.00007 2.09179 A58 2.09297 0.00000 0.00000 0.00009 0.00009 2.09306 A59 2.09835 0.00000 0.00000 -0.00002 -0.00002 2.09833 A60 2.08798 0.00000 0.00000 -0.00001 -0.00001 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00001 0.00001 2.09962 A63 2.10630 0.00000 0.00000 0.00002 0.00002 2.10632 A64 2.08521 0.00000 0.00000 0.00001 0.00001 2.08522 A65 2.09166 0.00000 0.00000 -0.00003 -0.00003 2.09163 A66 2.09917 0.00000 0.00000 0.00002 0.00002 2.09919 A67 2.13979 0.00000 -0.00001 -0.00002 -0.00002 2.13977 A68 2.04380 0.00000 0.00001 -0.00001 0.00000 2.04380 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08877 0.00000 0.00001 -0.00003 -0.00002 2.08875 A71 2.10135 0.00000 0.00000 0.00002 0.00002 2.10137 A72 2.06901 0.00000 0.00000 0.00000 0.00001 2.06902 A73 2.07602 0.00000 0.00000 -0.00006 -0.00006 2.07595 A74 2.13816 0.00000 0.00000 0.00006 0.00006 2.13821 A75 2.06209 0.00000 0.00000 -0.00002 -0.00002 2.06207 A76 2.10239 0.00000 0.00000 0.00006 0.00006 2.10246 A77 2.11870 0.00000 0.00000 -0.00005 -0.00004 2.11866 A78 2.08160 0.00000 0.00000 -0.00002 -0.00002 2.08158 A79 2.11835 0.00000 0.00000 0.00004 0.00003 2.11838 A80 2.08324 0.00000 0.00000 -0.00002 -0.00002 2.08322 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00001 0.00001 2.05166 A83 2.14767 0.00000 0.00000 -0.00001 -0.00002 2.14765 A84 3.14142 0.00000 -0.00001 -0.00021 -0.00023 3.14119 A85 3.14198 0.00000 0.00001 0.00018 0.00019 3.14218 D1 0.00022 0.00000 0.00000 -0.00014 -0.00014 0.00007 D2 3.12766 0.00000 0.00002 -0.00005 -0.00003 3.12763 D3 0.00809 0.00000 0.00001 0.00022 0.00023 0.00831 D4 -3.11300 0.00000 0.00001 0.00009 0.00010 -3.11290 D5 1.26197 0.00000 0.00005 0.00092 0.00097 1.26294 D6 -0.85163 0.00000 0.00003 0.00072 0.00075 -0.85088 D7 -2.95256 0.00000 0.00005 0.00079 0.00084 -2.95171 D8 0.00516 0.00000 0.00000 0.00002 0.00002 0.00518 D9 3.08651 0.00000 0.00000 -0.00021 -0.00022 3.08629 D10 -0.00619 0.00000 -0.00001 0.00012 0.00012 -0.00608 D11 -3.14046 0.00000 -0.00001 0.00028 0.00027 -3.14018 D12 -3.08113 0.00000 -0.00001 0.00039 0.00038 -3.08075 D13 0.06779 0.00000 -0.00001 0.00054 0.00054 0.06833 D14 -1.58398 0.00000 -0.00004 -0.00017 -0.00021 -1.58419 D15 2.55755 0.00000 -0.00006 -0.00001 -0.00007 2.55748 D16 0.51374 0.00000 -0.00006 0.00007 0.00001 0.51375 D17 1.48430 0.00000 -0.00004 -0.00046 -0.00050 1.48381 D18 -0.65735 0.00000 -0.00006 -0.00030 -0.00036 -0.65771 D19 -2.70116 0.00000 -0.00006 -0.00022 -0.00028 -2.70144 D20 -0.00265 0.00000 0.00002 -0.00016 -0.00015 -0.00280 D21 3.13201 0.00000 0.00000 0.00014 0.00013 3.13214 D22 -0.00088 0.00000 -0.00002 0.00024 0.00021 -0.00067 D23 -3.13541 0.00000 0.00000 -0.00007 -0.00007 -3.13548 D24 0.00420 0.00000 0.00002 -0.00021 -0.00019 0.00401 D25 3.13812 0.00000 0.00002 -0.00037 -0.00035 3.13777 D26 -0.00847 0.00000 0.00000 0.00002 0.00001 -0.00846 D27 -3.13586 0.00000 -0.00003 -0.00007 -0.00010 -3.13596 D28 0.01511 0.00000 0.00001 0.00016 0.00017 0.01528 D29 -3.13636 0.00000 0.00000 -0.00015 -0.00015 -3.13651 D30 0.95125 0.00000 -0.00005 -0.00020 -0.00025 0.95100 D31 3.07350 0.00000 -0.00004 0.00000 -0.00004 3.07346 D32 -1.09340 0.00000 -0.00004 -0.00012 -0.00016 -1.09356 D33 3.07559 0.00000 -0.00003 -0.00027 -0.00029 3.07530 D34 -1.08534 0.00000 -0.00002 -0.00006 -0.00008 -1.08542 D35 1.03094 0.00000 -0.00002 -0.00018 -0.00020 1.03074 D36 -1.11242 0.00000 -0.00001 -0.00031 -0.00032 -1.11273 D37 1.00983 0.00000 -0.00001 -0.00010 -0.00011 1.00973 D38 3.12611 0.00000 0.00000 -0.00022 -0.00023 3.12589 D39 -1.04173 0.00000 0.00002 -0.00022 -0.00020 -1.04192 D40 1.09004 0.00000 0.00004 -0.00024 -0.00020 1.08984 D41 -3.13002 0.00000 0.00002 -0.00021 -0.00019 -3.13021 D42 3.12869 0.00000 0.00002 -0.00046 -0.00044 3.12825 D43 -1.02273 0.00000 0.00004 -0.00048 -0.00044 -1.02318 D44 1.04039 0.00000 0.00002 -0.00046 -0.00043 1.03995 D45 1.02416 0.00000 0.00001 -0.00030 -0.00029 1.02388 D46 -3.12726 0.00000 0.00002 -0.00031 -0.00029 -3.12755 D47 -1.06413 0.00000 0.00001 -0.00029 -0.00028 -1.06442 D48 -0.02902 0.00000 -0.00003 -0.00033 -0.00036 -0.02938 D49 -3.13856 0.00000 -0.00003 -0.00003 -0.00006 -3.13862 D50 2.04329 0.00000 -0.00004 -0.00029 -0.00033 2.04297 D51 -1.06625 0.00000 -0.00004 0.00002 -0.00002 -1.06627 D52 -2.13117 0.00000 -0.00002 -0.00034 -0.00036 -2.13153 D53 1.04247 0.00000 -0.00002 -0.00004 -0.00006 1.04241 D54 1.00680 0.00000 -0.00002 -0.00043 -0.00045 1.00635 D55 3.10335 0.00000 -0.00002 -0.00044 -0.00046 3.10289 D56 -1.08920 0.00000 -0.00002 -0.00037 -0.00039 -1.08958 D57 -1.13179 0.00000 -0.00001 -0.00042 -0.00044 -1.13223 D58 0.96476 0.00000 -0.00001 -0.00043 -0.00044 0.96431 D59 3.05540 0.00000 -0.00001 -0.00036 -0.00037 3.05503 D60 3.08475 0.00000 -0.00003 -0.00045 -0.00048 3.08427 D61 -1.10188 0.00000 -0.00003 -0.00046 -0.00049 -1.10237 D62 0.98876 0.00000 -0.00003 -0.00038 -0.00041 0.98835 D63 2.36973 0.00000 -0.00010 0.00004 -0.00006 2.36966 D64 -0.78737 0.00000 -0.00008 0.00014 0.00006 -0.78731 D65 -1.76461 0.00000 -0.00010 -0.00004 -0.00014 -1.76475 D66 1.36148 0.00000 -0.00008 0.00006 -0.00002 1.36146 D67 0.30968 0.00000 -0.00008 0.00000 -0.00008 0.30960 D68 -2.84741 0.00000 -0.00006 0.00010 0.00005 -2.84737 D69 -0.01465 0.00000 -0.00001 -0.00026 -0.00027 -0.01492 D70 3.13766 0.00000 0.00000 0.00008 0.00008 3.13774 D71 3.10438 0.00000 -0.00001 -0.00012 -0.00014 3.10424 D72 -0.02649 0.00000 -0.00001 0.00022 0.00021 -0.02628 D73 2.83206 0.00000 -0.00001 0.00041 0.00040 2.83246 D74 -0.30738 0.00000 0.00000 0.00037 0.00037 -0.30701 D75 -0.32075 0.00000 -0.00002 0.00006 0.00003 -0.32071 D76 2.82300 0.00000 -0.00001 0.00001 0.00000 2.82300 D77 3.13245 0.00000 0.00001 0.00003 0.00005 3.13250 D78 -0.02778 0.00000 0.00002 -0.00011 -0.00010 -0.02787 D79 -0.01128 0.00000 0.00000 0.00008 0.00008 -0.01121 D80 3.11167 0.00000 0.00000 -0.00007 -0.00007 3.11161 D81 -3.13609 0.00000 -0.00001 -0.00003 -0.00003 -3.13613 D82 -0.00092 0.00000 0.00000 -0.00005 -0.00005 -0.00097 D83 0.00761 0.00000 0.00001 -0.00007 -0.00006 0.00755 D84 -3.14040 0.00000 0.00001 -0.00009 -0.00008 -3.14048 D85 0.00727 0.00000 0.00000 -0.00003 -0.00004 0.00724 D86 3.13918 0.00000 0.00001 -0.00012 -0.00011 3.13906 D87 -3.11593 0.00000 -0.00001 0.00011 0.00011 -3.11583 D88 0.01597 0.00000 0.00000 0.00002 0.00003 0.01600 D89 3.13811 0.00000 -0.00002 -0.00007 -0.00009 3.13802 D90 0.00049 0.00000 0.00000 -0.00002 -0.00002 0.00047 D91 0.00619 0.00000 -0.00003 0.00002 -0.00001 0.00618 D92 -3.13143 0.00000 -0.00001 0.00007 0.00006 -3.13137 D93 3.14146 0.00000 0.00002 0.00008 0.00010 3.14157 D94 0.00298 0.00000 0.00002 0.00009 0.00010 0.00309 D95 -0.00410 0.00000 0.00001 0.00002 0.00003 -0.00408 D96 3.14060 0.00000 0.00000 0.00003 0.00003 3.14063 D97 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D98 -3.13516 0.00000 -0.00001 0.00004 0.00003 -3.13513 D99 3.13846 0.00000 0.00000 0.00002 0.00001 3.13848 D100 0.00332 0.00000 -0.00001 0.00004 0.00003 0.00335 D101 -3.10956 0.00000 0.00002 0.00028 0.00030 -3.10927 D102 0.02705 0.00000 0.00001 0.00021 0.00023 0.02728 D103 0.00170 0.00000 0.00002 -0.00001 0.00001 0.00171 D104 3.13831 0.00000 0.00001 -0.00007 -0.00006 3.13825 D105 -0.02230 0.00000 -0.00001 -0.00013 -0.00014 -0.02244 D106 3.10859 0.00000 -0.00003 -0.00021 -0.00024 3.10835 D107 -3.13280 0.00000 0.00000 0.00016 0.00016 -3.13264 D108 -0.00191 0.00000 -0.00003 0.00008 0.00005 -0.00186 D109 3.13926 0.00000 -0.00001 -0.00014 -0.00015 3.13911 D110 -0.00038 0.00000 0.00001 -0.00007 -0.00006 -0.00044 D111 0.00268 0.00000 0.00000 -0.00007 -0.00008 0.00260 D112 -3.13696 0.00000 0.00002 0.00000 0.00002 -3.13694 D113 -3.14047 0.00000 0.00000 0.00014 0.00013 -3.14034 D114 0.00052 0.00000 0.00001 0.00014 0.00015 0.00068 D115 -0.00084 0.00000 -0.00002 0.00006 0.00004 -0.00080 D116 3.14016 0.00000 -0.00001 0.00007 0.00006 3.14022 D117 0.00066 0.00000 0.00001 0.00001 0.00002 0.00068 D118 3.14116 0.00000 0.00001 0.00003 0.00004 3.14120 D119 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00001 0.00002 0.00002 0.00019 D121 3.13181 0.00000 -0.00001 -0.00017 -0.00017 3.13164 D122 0.00073 0.00000 0.00002 -0.00008 -0.00007 0.00066 D123 -0.00871 0.00000 -0.00001 -0.00018 -0.00019 -0.00890 D124 -3.13978 0.00000 0.00001 -0.00010 -0.00009 -3.13987 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002176 0.000006 NO RMS Displacement 0.000500 0.000004 NO Predicted change in Energy=-2.155547D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993000 7.927334 6.677018 2 9 0 -2.008368 10.811710 2.835484 3 9 0 2.411270 9.471374 -0.000527 4 8 0 1.072770 8.393808 4.470196 5 7 0 1.117367 11.169082 5.084797 6 7 0 2.149993 10.906157 5.917434 7 7 0 2.702418 12.547427 4.463255 8 7 0 -0.511330 7.358375 6.486253 9 7 0 3.789621 4.282363 11.979137 10 6 0 3.071379 11.757290 5.506197 11 6 0 1.466892 12.142903 4.226621 12 6 0 -0.105239 10.396434 5.144684 13 6 0 -0.064809 9.169094 4.193007 14 6 0 -1.365317 8.319253 4.371941 15 6 0 -1.373461 7.104015 3.433264 16 6 0 -1.499319 7.859092 5.800227 17 6 0 -2.209200 7.235457 8.040412 18 6 0 -0.890782 7.007407 7.765284 19 6 0 2.998086 4.744828 11.268645 20 6 0 0.109892 6.429455 8.681438 21 6 0 -0.108371 6.398501 10.064210 22 6 0 0.832872 5.843727 10.916341 23 6 0 2.017816 5.316712 10.389702 24 6 0 2.251694 5.349979 9.010656 25 6 0 1.300981 5.903596 8.167450 26 6 0 0.061658 9.652452 2.750891 27 6 0 1.187314 9.326221 1.996664 28 6 0 1.312442 9.800791 0.701188 29 6 0 0.351795 10.601044 0.105605 30 6 0 -0.776964 10.932744 0.846682 31 6 0 -0.900439 10.457590 2.141005 32 1 0 4.041703 11.814277 5.978911 33 1 0 0.799259 12.521756 3.466251 34 1 0 0.905964 7.947780 5.320066 35 1 0 -2.220103 8.956655 4.135690 36 1 0 -2.757585 7.021572 8.945642 37 1 0 -1.011662 6.825461 10.485769 38 1 0 0.658279 5.825314 11.985894 39 1 0 3.170653 4.941908 8.605632 40 1 0 1.475941 5.925691 7.098358 41 1 0 1.960972 8.706692 2.429736 42 1 0 0.484243 10.954830 -0.909534 43 1 0 -1.560625 11.555732 0.432513 44 1 0 -0.946072 11.045709 4.899144 45 1 0 -0.211598 10.062178 6.177021 46 1 0 -0.493627 6.482940 3.614072 47 1 0 -2.269478 6.501842 3.599939 48 1 0 -1.365289 7.426451 2.389695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903724 0.000000 3 F 8.728104 5.419655 0.000000 4 O 4.649532 4.244049 4.789582 0.000000 5 N 5.471673 3.867472 5.515153 2.842863 0.000000 6 N 5.991722 5.176805 6.095009 3.093025 1.352306 7 N 7.660534 5.277675 5.428832 4.461877 2.190556 8 N 2.553193 5.243546 7.421905 2.765137 4.374725 9 N 9.348916 12.643396 13.127759 8.981618 10.104443 10 C 7.267467 5.816414 5.998764 4.047314 2.083682 11 C 6.608033 3.973005 5.088978 3.777615 1.344233 12 C 4.096788 3.021053 5.801874 2.419328 1.447527 13 C 4.035664 2.884177 4.879351 1.404275 2.488530 14 C 2.848918 2.997759 5.891389 2.441204 3.846219 15 C 3.717889 3.808865 5.632007 2.953445 5.045448 16 C 1.733350 4.215067 7.179200 2.944579 4.279593 17 C 1.718104 6.318323 9.539643 4.985935 5.939286 18 C 2.539667 6.326505 8.791048 4.078634 5.342023 19 C 8.191733 11.532122 12.234330 7.952408 9.113074 20 C 3.986136 7.606995 9.482939 4.745563 6.034475 21 C 4.704411 8.679912 10.820816 6.055521 7.003958 22 C 6.078699 9.902210 11.611597 6.936372 7.902357 23 C 6.760743 10.172088 11.197003 6.738114 7.950035 24 C 6.292491 9.279623 9.910237 5.592006 7.110628 25 C 4.975458 7.966885 8.982074 4.463511 6.104245 26 C 5.265116 2.374036 3.622674 2.358504 2.976878 27 C 6.429434 3.622524 2.346894 2.645916 3.596886 28 C 7.599817 4.074919 1.344746 4.030194 4.596336 29 C 7.843458 3.614829 2.351352 4.943819 5.069626 30 C 6.923592 2.342293 3.608074 4.795578 4.648221 31 C 5.599680 1.354699 4.065243 3.684818 3.639186 32 H 8.067386 6.891272 6.625797 4.773929 3.125294 33 H 6.767493 3.347371 4.891008 4.257073 2.133216 34 H 4.128396 4.782110 5.735504 0.974189 3.236793 35 H 2.848722 2.275214 6.230798 3.357335 4.115135 36 H 2.454074 7.229143 10.618500 6.048493 6.864635 37 H 4.432426 8.683920 11.343709 6.556804 7.250538 38 H 6.777499 10.756633 12.650732 7.953281 8.740238 39 H 7.114980 9.724785 9.754932 5.780878 7.442443 40 H 4.914828 7.361094 7.990050 3.627863 5.628157 41 H 6.571806 4.511252 2.587217 2.247282 3.718115 42 H 8.877653 4.500973 2.596222 5.987211 6.031480 43 H 7.362799 2.555056 4.506442 5.765017 5.381903 44 H 4.132192 2.332793 6.144677 3.360401 2.075444 45 H 3.541716 3.867306 6.737254 2.710408 2.045565 46 H 4.208893 4.651762 5.516747 2.614950 5.168971 47 H 3.467554 4.384922 6.609908 3.937956 5.954716 48 H 4.613184 3.474516 4.915004 3.347893 5.237789 6 7 8 9 10 6 N 0.000000 7 N 2.261321 0.000000 8 N 4.471348 6.430160 0.000000 9 N 9.127282 11.224160 7.624421 0.000000 10 C 1.320036 1.359477 5.757323 9.914098 0.000000 11 C 2.203410 1.321424 5.648983 11.282051 2.088156 12 C 2.437833 3.601951 3.345822 9.963009 3.474697 13 C 3.300967 4.375353 2.955853 9.967979 4.273044 14 C 4.630121 5.867900 2.474449 10.036897 5.726334 15 C 5.748227 6.877819 3.182563 10.375504 6.760667 16 C 4.755609 6.436036 1.302871 8.885089 6.014456 17 C 6.081418 8.070754 2.305056 7.760166 7.399576 18 C 5.278363 7.382838 1.379523 6.862113 6.585103 19 C 8.204675 10.357668 6.482121 1.159828 9.076661 20 C 5.642924 7.870440 2.463258 5.387507 6.873018 21 C 6.528010 8.779550 3.726326 4.831080 7.720291 22 C 7.235474 9.490896 4.871007 3.508527 8.321706 23 C 7.159647 9.374149 5.079554 2.595280 8.151052 24 C 6.359991 8.525565 4.247418 3.509544 7.348928 25 C 5.550586 7.734699 2.868323 4.832254 6.669505 26 C 3.994986 4.276293 4.420864 11.309116 4.591348 27 C 4.335364 4.330794 5.187892 11.483130 4.666543 28 C 5.397458 4.860987 6.539000 12.797718 5.478126 29 C 6.091302 5.320051 7.209199 13.882548 6.156252 30 C 5.854939 5.271897 6.682173 13.748193 6.099238 31 C 4.875220 4.768736 5.351423 12.526729 5.365546 32 H 2.099292 2.151373 6.390819 9.633068 1.080849 33 H 3.231554 2.148649 6.123607 12.218801 3.147749 34 H 3.264422 5.011798 1.927722 8.129821 4.385890 35 H 5.106164 6.101815 3.316557 10.930940 6.141793 36 H 6.953012 8.968751 3.347789 7.718243 8.260365 37 H 6.893318 9.099777 4.065766 5.634698 8.111121 38 H 8.053967 10.293463 5.827890 3.490853 9.110316 39 H 6.621210 8.673087 4.887543 3.492658 7.487708 40 H 5.162749 7.231556 2.525173 5.645852 6.252035 41 H 4.127639 4.408649 4.938174 10.682214 4.472557 42 H 7.027417 6.026900 8.283920 14.885066 6.964110 43 H 6.653946 5.950116 7.440874 14.657816 6.873017 44 H 3.262209 3.969463 4.037865 10.876394 4.124897 45 H 2.521269 4.195824 2.737886 9.114854 3.755176 46 H 5.644382 6.907519 3.002687 9.652102 6.641399 47 H 6.655862 7.874907 3.486480 10.575903 7.731643 48 H 6.075401 6.860778 4.185173 11.332069 6.939219 11 12 13 14 15 11 C 0.000000 12 C 2.522813 0.000000 13 C 3.345262 1.553605 0.000000 14 C 4.760548 2.549433 1.563831 0.000000 15 C 5.838442 3.921399 2.560142 1.535573 0.000000 16 C 5.442947 2.968383 2.521325 1.506555 2.487668 17 C 7.220920 4.775319 4.810394 3.917198 4.684181 18 C 6.667390 4.355472 4.256324 3.668911 4.359898 19 C 10.327931 8.892366 8.889326 8.909564 9.277358 20 C 7.370911 5.319007 5.261383 4.931465 5.495334 21 C 8.340087 6.339181 6.492234 6.137681 6.787314 22 C 9.210535 7.410751 7.554279 7.334129 7.902700 23 C 9.213249 7.604022 7.587964 7.528233 7.942747 24 C 8.345461 6.779940 6.569747 6.589161 6.879367 25 C 7.381505 5.594655 5.322130 5.229765 5.568318 26 C 3.217888 2.512291 1.526213 2.538007 3.003287 27 C 3.603410 3.567362 2.533065 3.629303 3.682334 28 C 4.235330 4.702049 3.806397 4.779097 4.685181 29 C 4.539112 5.063897 4.350964 5.133873 5.126308 30 C 4.233598 4.383111 3.849092 4.427634 4.658904 31 C 3.576916 3.107760 2.563047 3.125007 3.624934 32 H 3.131800 4.461316 5.200951 6.635767 7.615175 33 H 1.080475 2.855214 3.537673 4.813179 5.837270 34 H 4.371421 2.655032 1.924648 2.489106 3.076969 35 H 4.873846 2.750215 2.166496 1.092133 2.154641 36 H 8.145145 5.733404 5.869449 4.953901 5.684092 37 H 8.578773 6.488501 6.781445 6.303601 7.067270 38 H 10.038531 8.263187 8.510747 8.263592 8.883159 39 H 8.598422 7.243030 6.914375 7.064391 7.216444 40 H 6.848408 5.128793 4.618944 4.608171 4.789619 41 H 3.909022 3.807281 2.725202 3.871235 3.833286 42 H 5.362574 6.108424 5.433805 6.185557 6.094239 43 H 4.889364 5.066228 4.698385 5.102159 5.371902 44 H 2.734687 1.090343 2.190191 2.808428 4.227105 45 H 3.309200 1.090303 2.180702 2.761733 4.198673 46 H 6.021132 4.220078 2.781092 2.169390 1.092032 47 H 6.795201 4.715720 3.510915 2.171746 1.092355 48 H 5.800039 4.242462 2.824886 2.174027 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431313 0.000000 18 C 2.226463 1.365990 0.000000 19 C 7.734913 6.613664 5.702288 0.000000 20 C 3.596498 2.537467 1.474691 4.227679 0.000000 21 C 4.716949 3.034754 2.503595 3.719593 1.400234 22 C 5.972892 4.411585 3.775486 2.453538 2.420862 23 C 6.316424 5.202731 4.266844 1.435452 2.792228 24 C 5.538285 4.939229 3.764728 2.453940 2.420944 25 C 4.155646 3.756510 2.486757 3.720257 1.399787 26 C 3.866684 6.243212 5.748700 10.259606 6.749920 27 C 4.882372 7.241166 6.555331 10.499413 7.364665 28 C 6.138110 8.535052 7.909403 11.835341 8.746223 29 C 6.585866 8.991498 8.551544 12.880666 9.539684 30 C 5.874244 8.214072 7.955394 12.694826 9.080172 31 C 4.527776 6.848212 6.598211 11.451985 7.747510 32 H 6.810164 8.018053 7.115233 8.890868 7.194380 33 H 5.698363 7.610436 7.193468 11.233557 8.049195 34 H 2.454344 4.196657 3.176742 7.072585 3.773309 35 H 2.120107 4.267258 4.329043 9.790200 5.699073 36 H 3.489743 1.079775 2.208710 6.611177 2.939869 37 H 4.822914 2.753536 2.729240 4.584759 2.161091 38 H 6.859588 5.077181 4.648707 2.675182 3.403696 39 H 6.179717 5.875599 4.633328 2.675866 3.403939 40 H 3.778274 4.022837 2.686313 4.593762 2.150816 41 H 4.904309 7.143847 6.283959 9.741574 6.906234 42 H 7.651079 10.059320 9.629399 13.899337 10.611593 43 H 6.517765 8.773002 8.654796 13.586464 9.854649 44 H 3.357463 5.097164 4.952343 9.789179 6.060578 45 H 2.579494 3.931030 3.509345 8.031246 4.424040 46 H 2.772091 4.806450 4.203018 8.591017 5.103459 47 H 2.697507 4.501070 4.416616 9.468018 5.611441 48 H 3.440476 5.716579 5.412737 10.250165 6.538822 21 22 23 24 25 21 C 0.000000 22 C 1.385583 0.000000 23 C 2.407672 1.399709 0.000000 24 C 2.789137 2.426619 1.399133 0.000000 25 C 2.414311 2.789106 2.407631 1.386125 0.000000 26 C 8.006356 9.042994 8.998701 7.905201 6.702907 27 C 8.679610 9.581964 9.338574 8.132619 7.057328 28 C 10.062826 10.965295 10.699150 9.473077 8.422193 29 C 10.818822 11.820977 11.681713 10.511100 9.378716 30 C 10.294133 11.396828 11.420150 10.343622 9.121614 31 C 8.937603 10.064722 10.148194 9.122267 7.867856 32 H 7.952572 8.385838 8.109842 7.360894 6.872948 33 H 9.047160 10.005051 10.066365 9.180653 8.133452 34 H 5.092743 5.979187 5.818929 4.709566 3.527368 35 H 6.793445 8.061526 8.385809 7.534611 6.162328 36 H 2.942405 4.261732 5.272221 5.281225 4.281053 37 H 1.084408 2.133425 3.385748 3.873306 3.401875 38 H 2.146897 1.083866 2.157510 3.408366 3.872945 39 H 3.873127 3.408501 2.156946 1.083998 2.147678 40 H 3.395566 3.872628 3.390785 2.142456 1.083539 41 H 8.239848 9.027272 8.651950 7.393277 6.419836 42 H 11.896822 12.887833 12.720572 11.530326 10.419869 43 H 11.021599 12.176473 12.283168 11.252986 9.998234 44 H 6.998298 8.150578 8.470670 7.718263 6.494028 45 H 5.342604 6.430194 6.725802 6.025124 4.852165 46 H 6.462185 7.449251 7.319604 6.159831 4.928440 47 H 6.816733 7.974173 8.117037 7.144483 5.828227 48 H 7.844405 8.946543 8.938484 7.825051 6.542977 26 27 28 29 30 26 C 0.000000 27 C 1.393695 0.000000 28 C 2.405774 1.385328 0.000000 29 C 2.825162 2.428862 1.384907 0.000000 30 C 2.443040 2.785994 2.380778 1.390437 0.000000 31 C 1.394933 2.378979 2.720534 2.394059 1.384301 32 H 5.561866 5.495111 6.273544 7.041525 7.094816 33 H 3.047737 3.538604 3.913130 3.896575 3.445515 34 H 3.196783 3.608914 4.993287 5.876863 5.635017 35 H 2.758303 4.040111 4.998724 5.055715 4.099409 36 H 7.296890 8.316365 9.605218 10.031306 9.209412 37 H 8.304952 9.118892 10.487710 11.129323 10.480307 38 H 10.014401 10.598157 11.982359 12.807919 12.338063 39 H 8.132224 8.175224 9.462659 10.593499 10.567644 40 H 5.898256 6.137931 7.481105 8.486532 8.320434 41 H 2.145925 1.081626 2.146048 3.402882 3.867514 42 H 3.908130 3.404800 2.147591 1.083151 2.162274 43 H 3.410154 3.868909 3.377355 2.162325 1.083409 44 H 2.751668 3.991536 4.926819 4.986000 4.057561 45 H 3.461346 4.469225 5.689972 6.121264 5.430473 46 H 3.331551 3.677746 4.770211 5.475660 5.247807 47 H 4.010165 4.743102 5.667096 5.990400 5.425949 48 H 2.668655 3.206147 3.957118 4.271238 3.875707 31 32 33 34 35 31 C 0.000000 32 H 6.402726 0.000000 33 H 2.984298 4.162623 0.000000 34 H 4.434938 5.021627 4.936525 0.000000 35 H 2.823666 7.125565 4.719602 3.491828 0.000000 36 H 7.845910 8.831865 8.539724 5.236817 5.212396 37 H 9.101638 8.410503 9.219590 5.623288 6.806307 38 H 10.991334 9.132310 10.837275 6.999962 8.928386 39 H 9.422736 7.408633 9.459960 4.995901 8.072101 40 H 7.124651 6.520103 7.560303 2.752461 5.623601 41 H 3.366999 5.155886 4.120516 3.169068 4.522626 42 H 3.386795 7.800310 4.658539 6.930232 6.063042 43 H 2.135581 7.887677 3.963057 6.556642 4.572049 44 H 2.820514 5.160862 2.697791 3.633783 2.563233 45 H 4.113427 4.604309 3.797319 2.540472 3.069741 46 H 4.258317 7.388155 6.177435 2.648590 3.061383 47 H 4.432911 8.585597 6.758283 3.890116 2.513081 48 H 3.076643 7.833967 5.639714 3.743988 2.474011 36 37 38 39 40 36 H 0.000000 37 H 2.336385 0.000000 38 H 4.726763 2.457513 0.000000 39 H 6.291631 4.957262 4.303325 0.000000 40 H 4.747226 4.297942 4.956476 2.472195 0.000000 41 H 8.219576 8.790634 10.065758 7.333390 5.455754 42 H 11.095245 12.212385 13.879276 11.571967 9.508000 43 H 9.719294 11.124063 13.085940 11.529420 9.238593 44 H 5.987437 7.001798 8.946982 8.242685 6.075959 45 H 4.836590 5.448096 7.242286 6.599616 4.561489 46 H 5.817325 6.899703 8.476247 6.381019 4.041037 47 H 5.393043 7.007245 8.908069 7.555486 5.157427 48 H 6.714377 8.126048 9.937077 8.086136 5.700560 41 42 43 44 45 41 H 0.000000 42 H 4.287841 0.000000 43 H 4.950513 2.518663 0.000000 44 H 4.474358 5.982876 4.537465 0.000000 45 H 4.538672 7.176370 6.086867 1.771936 0.000000 46 H 3.517496 6.435608 6.082271 4.761825 4.411258 47 H 4.911969 6.909952 6.006402 4.907756 4.853063 48 H 3.564355 5.172537 4.573804 4.424037 4.756249 46 47 48 46 H 0.000000 47 H 1.776007 0.000000 48 H 1.774572 1.771201 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319465 0.0729788 0.0655435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5066376986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4641803323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000163 0.000033 0.000034 Rot= 1.000000 -0.000001 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3245 385. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3671 3670. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680100 A.U. after 7 cycles NFock= 7 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 0.000004640 -0.000021117 0.000014841 2 9 -0.000010036 0.000000063 0.000002259 3 9 -0.000002559 -0.000008862 0.000004725 4 8 0.000027002 -0.000027401 0.000021270 5 7 -0.000009366 -0.000016824 0.000013185 6 7 0.000023384 -0.000004234 0.000025423 7 7 -0.000026439 0.000002039 0.000043939 8 7 0.000039572 0.000017975 -0.000055970 9 7 0.000012113 -0.000001290 -0.000002830 10 6 0.000016135 -0.000012119 -0.000045650 11 6 0.000036367 0.000024847 -0.000022446 12 6 0.000008703 -0.000017915 -0.000007190 13 6 -0.000013773 0.000017255 -0.000001014 14 6 -0.000014183 -0.000038105 0.000024084 15 6 0.000008996 0.000012334 0.000023819 16 6 0.000002092 0.000046630 -0.000074778 17 6 -0.000011403 0.000029712 -0.000000350 18 6 -0.000036815 -0.000055466 0.000078369 19 6 -0.000006070 -0.000017486 0.000008013 20 6 -0.000016120 0.000006467 0.000006458 21 6 0.000002607 0.000013455 -0.000014313 22 6 0.000034390 -0.000012411 -0.000011790 23 6 -0.000032317 0.000024953 -0.000019585 24 6 0.000010956 -0.000012408 0.000027299 25 6 0.000018944 -0.000013443 0.000009241 26 6 -0.000043126 0.000053015 -0.000013865 27 6 0.000009242 -0.000005268 -0.000007924 28 6 0.000036943 -0.000015458 -0.000005403 29 6 -0.000062875 0.000028415 0.000010250 30 6 0.000006461 -0.000007902 0.000000728 31 6 0.000037908 -0.000014390 -0.000002888 32 1 -0.000020147 -0.000000658 -0.000006226 33 1 0.000003867 -0.000006030 -0.000011337 34 1 -0.000010114 0.000026762 -0.000003883 35 1 -0.000002439 -0.000001595 0.000001970 36 1 -0.000001180 0.000005643 -0.000002343 37 1 -0.000001728 -0.000003334 0.000001154 38 1 0.000001104 -0.000004625 0.000000011 39 1 -0.000010400 0.000002363 0.000003815 40 1 0.000002365 0.000001127 -0.000020624 41 1 0.000005205 -0.000001948 -0.000001366 42 1 0.000005017 0.000002288 -0.000005382 43 1 0.000012032 -0.000002756 0.000004375 44 1 -0.000019580 0.000024593 -0.000004098 45 1 0.000002626 -0.000024612 0.000010506 46 1 -0.000009806 -0.000000622 -0.000003736 47 1 -0.000006767 0.000003820 0.000005840 48 1 -0.000001425 0.000004524 0.000003418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078369 RMS 0.000021182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000085431 RMS 0.000012097 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 DE= 1.06D-07 DEPred=-2.16D-09 R=-4.93D+01 Trust test=-4.93D+01 RLast= 2.94D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00001 0.00177 0.00232 0.00339 0.00437 Eigenvalues --- 0.00514 0.00677 0.00819 0.00914 0.01203 Eigenvalues --- 0.01270 0.01492 0.01568 0.01619 0.01721 Eigenvalues --- 0.01821 0.01900 0.01932 0.02039 0.02054 Eigenvalues --- 0.02123 0.02164 0.02169 0.02228 0.02254 Eigenvalues --- 0.02320 0.02457 0.02497 0.02550 0.02648 Eigenvalues --- 0.02810 0.03228 0.03309 0.03781 0.04035 Eigenvalues --- 0.04263 0.04658 0.04832 0.05123 0.05317 Eigenvalues --- 0.05474 0.05538 0.06005 0.06079 0.07038 Eigenvalues --- 0.07305 0.07535 0.07749 0.08428 0.10438 Eigenvalues --- 0.11163 0.11550 0.12509 0.12884 0.13249 Eigenvalues --- 0.13984 0.14334 0.14585 0.14644 0.14824 Eigenvalues --- 0.15244 0.15323 0.15552 0.15592 0.15854 Eigenvalues --- 0.16414 0.17120 0.17946 0.18369 0.18661 Eigenvalues --- 0.19273 0.20002 0.20463 0.20806 0.21328 Eigenvalues --- 0.21817 0.22321 0.22385 0.22552 0.23093 Eigenvalues --- 0.23311 0.23996 0.24324 0.25571 0.25576 Eigenvalues --- 0.26947 0.27635 0.27903 0.28424 0.29627 Eigenvalues --- 0.29688 0.30017 0.30852 0.31602 0.33082 Eigenvalues --- 0.33667 0.34081 0.34146 0.34279 0.34540 Eigenvalues --- 0.34834 0.34926 0.35269 0.35430 0.35555 Eigenvalues --- 0.35651 0.35889 0.36032 0.36222 0.36387 Eigenvalues --- 0.36724 0.37428 0.37849 0.38504 0.38794 Eigenvalues --- 0.39858 0.40535 0.41683 0.42015 0.42808 Eigenvalues --- 0.43159 0.44364 0.45169 0.45535 0.46512 Eigenvalues --- 0.46786 0.47269 0.48177 0.48986 0.49294 Eigenvalues --- 0.49947 0.50111 0.52038 0.52747 0.57794 Eigenvalues --- 0.62655 0.62837 1.25232 Eigenvalue 1 is 5.31D-06 Eigenvector: D60 D54 D62 D56 D61 1 0.20750 0.20647 0.19707 0.19604 0.19237 D55 D76 D13 D50 D57 1 0.19134 0.18201 -0.17609 -0.17568 0.16533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 257 256 255 254 253 RFO step: Lambda=-7.18478576D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00522 0.00829 0.03871 0.18941 0.75837 Iteration 1 RMS(Cart)= 0.00056109 RMS(Int)= 0.00000010 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 3.27556 0.00001 0.00004 -0.00001 0.00003 3.27559 R2 3.24675 -0.00001 -0.00006 -0.00001 -0.00007 3.24667 R3 2.56001 0.00001 0.00002 0.00000 0.00003 2.56004 R4 2.54120 0.00000 -0.00002 -0.00001 -0.00003 2.54117 R5 2.65370 0.00002 0.00010 -0.00001 0.00009 2.65379 R6 1.84095 -0.00001 -0.00003 0.00001 -0.00002 1.84093 R7 2.55549 0.00002 0.00005 -0.00001 0.00004 2.55553 R8 2.54023 0.00003 0.00006 0.00001 0.00008 2.54031 R9 2.73543 0.00001 0.00002 -0.00001 0.00000 2.73543 R10 2.49451 0.00000 0.00000 -0.00001 -0.00001 2.49450 R11 2.56904 -0.00002 -0.00007 0.00001 -0.00006 2.56898 R12 2.49713 -0.00003 -0.00005 -0.00001 -0.00006 2.49707 R13 2.46207 0.00003 0.00004 0.00000 0.00004 2.46211 R14 2.60692 0.00009 0.00022 0.00003 0.00024 2.60716 R15 2.19176 0.00001 0.00000 0.00001 0.00001 2.19177 R16 2.04251 -0.00002 -0.00006 -0.00001 -0.00006 2.04244 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93589 -0.00002 -0.00008 0.00002 -0.00006 2.93582 R19 2.06045 0.00003 0.00009 -0.00001 0.00008 2.06053 R20 2.06037 0.00002 0.00004 0.00000 0.00005 2.06042 R21 2.95521 0.00001 0.00005 0.00001 0.00006 2.95527 R22 2.88413 0.00002 0.00001 -0.00001 0.00000 2.88413 R23 2.90181 -0.00003 -0.00011 0.00000 -0.00011 2.90170 R24 2.84698 -0.00005 -0.00017 -0.00003 -0.00019 2.84678 R25 2.06383 0.00000 0.00001 0.00000 0.00000 2.06383 R26 2.06364 -0.00001 -0.00003 0.00000 -0.00002 2.06362 R27 2.06425 0.00000 0.00001 0.00000 0.00001 2.06427 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00001 0.00000 -0.00001 -0.00001 2.58133 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00001 0.00000 -0.00001 0.00000 2.78676 R32 2.71261 0.00001 0.00005 -0.00001 0.00004 2.71265 R33 2.64606 -0.00001 -0.00003 -0.00001 -0.00004 2.64602 R34 2.64521 0.00003 0.00008 -0.00001 0.00007 2.64528 R35 2.61837 0.00001 0.00003 0.00000 0.00003 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64507 -0.00003 -0.00010 0.00000 -0.00010 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64398 -0.00002 -0.00004 0.00000 -0.00004 2.64394 R40 2.61940 0.00001 0.00001 0.00000 0.00001 2.61940 R41 2.04846 -0.00001 -0.00003 -0.00001 -0.00004 2.04842 R42 2.04759 0.00002 0.00006 0.00000 0.00006 2.04765 R43 2.63370 0.00002 0.00007 -0.00001 0.00007 2.63377 R44 2.63604 -0.00003 -0.00012 0.00000 -0.00012 2.63592 R45 2.61789 0.00000 -0.00001 0.00000 -0.00001 2.61788 R46 2.04398 0.00000 0.00001 0.00001 0.00002 2.04400 R47 2.61710 0.00004 0.00011 0.00001 0.00012 2.61721 R48 2.62755 -0.00002 -0.00008 0.00001 -0.00008 2.62747 R49 2.04686 0.00001 0.00002 0.00000 0.00002 2.04688 R50 2.61595 -0.00001 -0.00001 0.00000 0.00000 2.61595 R51 2.04735 -0.00001 -0.00003 0.00000 -0.00003 2.04731 A1 1.56322 0.00003 0.00005 0.00001 0.00006 1.56329 A2 1.86112 -0.00004 -0.00019 0.00002 -0.00018 1.86094 A3 1.91281 -0.00001 -0.00001 0.00000 -0.00001 1.91280 A4 2.11262 0.00001 0.00005 -0.00001 0.00004 2.11266 A5 2.25585 0.00000 -0.00003 0.00001 -0.00002 2.25583 A6 1.78832 -0.00001 -0.00004 -0.00001 -0.00005 1.78828 A7 1.78566 0.00001 0.00003 -0.00001 0.00002 1.78568 A8 1.95777 -0.00001 -0.00002 0.00000 -0.00002 1.95775 A9 2.00900 0.00001 0.00004 0.00002 0.00005 2.00905 A10 2.12277 -0.00001 -0.00004 -0.00001 -0.00004 2.12273 A11 2.15140 -0.00001 0.00000 -0.00001 -0.00001 2.15138 A12 1.92897 -0.00001 -0.00002 0.00000 -0.00002 1.92895 A13 2.14435 0.00000 0.00001 0.00000 0.00000 2.14436 A14 2.20983 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95450 0.00000 0.00001 0.00001 0.00002 1.95451 A16 1.90093 -0.00001 -0.00002 -0.00002 -0.00005 1.90089 A17 1.86002 0.00001 0.00002 0.00001 0.00003 1.86005 A18 1.93109 0.00001 0.00013 -0.00001 0.00012 1.93120 A19 1.91808 -0.00002 -0.00021 0.00002 -0.00019 1.91789 A20 1.89711 0.00001 0.00007 -0.00001 0.00006 1.89717 A21 1.91380 -0.00002 -0.00013 0.00003 -0.00011 1.91369 A22 1.92951 0.00000 -0.00007 0.00000 -0.00007 1.92943 A23 1.86945 0.00001 0.00007 0.00000 0.00007 1.86952 A24 1.91514 -0.00001 -0.00004 0.00001 -0.00004 1.91510 A25 1.90791 0.00001 0.00013 0.00002 0.00015 1.90806 A26 1.92744 0.00000 0.00006 -0.00005 0.00000 1.92745 A27 1.94393 0.00002 0.00009 -0.00002 0.00008 1.94401 A28 1.92669 -0.00001 -0.00004 -0.00001 -0.00005 1.92665 A29 1.88491 0.00000 -0.00001 0.00001 0.00000 1.88490 A30 1.91488 -0.00001 -0.00001 0.00000 -0.00001 1.91487 A31 1.90233 0.00000 -0.00003 0.00001 -0.00002 1.90231 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.92262 0.00001 0.00010 0.00000 0.00011 1.92273 A34 1.92553 -0.00001 -0.00009 0.00000 -0.00009 1.92545 A35 1.92877 -0.00001 -0.00003 -0.00002 -0.00005 1.92871 A36 1.89873 0.00000 -0.00001 0.00001 0.00000 1.89873 A37 1.89657 0.00000 0.00001 0.00001 0.00001 1.89659 A38 1.89088 0.00001 0.00000 0.00001 0.00001 1.89089 A39 1.98477 -0.00001 -0.00003 -0.00001 -0.00003 1.98473 A40 2.14621 0.00000 -0.00003 0.00000 -0.00003 2.14618 A41 2.15212 0.00002 0.00006 0.00000 0.00006 2.15218 A42 1.92593 0.00000 0.00003 0.00000 0.00003 1.92596 A43 2.10988 -0.00001 -0.00005 0.00000 -0.00005 2.10983 A44 2.24717 0.00000 0.00001 0.00000 0.00001 2.24718 A45 1.99297 -0.00001 -0.00003 0.00000 -0.00003 1.99294 A46 2.08180 0.00000 -0.00006 0.00001 -0.00005 2.08175 A47 2.20835 0.00001 0.00009 -0.00001 0.00009 2.20844 A48 2.11343 -0.00001 -0.00004 -0.00001 -0.00004 2.11339 A49 2.09037 0.00002 0.00006 0.00001 0.00007 2.09044 A50 2.07938 -0.00001 -0.00003 0.00000 -0.00003 2.07935 A51 2.10632 0.00000 0.00001 0.00001 0.00001 2.10633 A52 2.10022 0.00000 0.00001 -0.00001 0.00000 2.10022 A53 2.07650 0.00000 -0.00001 0.00000 -0.00001 2.07648 A54 2.08799 0.00001 0.00000 0.00000 0.00001 2.08800 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09584 A57 2.09179 0.00000 0.00006 0.00000 0.00006 2.09185 A58 2.09306 -0.00001 -0.00009 0.00001 -0.00008 2.09298 A59 2.09833 0.00001 0.00003 -0.00001 0.00002 2.09835 A60 2.08798 0.00000 0.00001 0.00001 0.00001 2.08799 A61 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A62 2.09962 0.00000 -0.00001 0.00000 0.00000 2.09961 A63 2.10632 0.00000 -0.00002 0.00000 -0.00002 2.10630 A64 2.08522 0.00000 -0.00001 -0.00001 -0.00002 2.08520 A65 2.09163 0.00000 0.00003 0.00001 0.00004 2.09167 A66 2.09919 0.00000 -0.00002 0.00000 -0.00002 2.09917 A67 2.13977 0.00001 0.00001 0.00000 0.00001 2.13978 A68 2.04380 0.00000 0.00001 0.00001 0.00002 2.04382 A69 2.09305 0.00000 -0.00001 0.00000 0.00000 2.09305 A70 2.08875 0.00000 0.00003 0.00000 0.00002 2.08877 A71 2.10137 0.00000 -0.00002 0.00000 -0.00002 2.10135 A72 2.06902 0.00000 0.00000 0.00001 0.00000 2.06902 A73 2.07595 0.00002 0.00006 0.00000 0.00006 2.07601 A74 2.13821 -0.00002 -0.00005 -0.00001 -0.00006 2.13815 A75 2.06207 0.00000 0.00001 0.00001 0.00002 2.06209 A76 2.10246 -0.00001 -0.00006 -0.00001 -0.00007 2.10239 A77 2.11866 0.00000 0.00005 0.00000 0.00005 2.11871 A78 2.08158 0.00001 0.00002 -0.00001 0.00001 2.08159 A79 2.11838 -0.00001 -0.00003 0.00001 -0.00003 2.11835 A80 2.08322 0.00000 0.00002 0.00000 0.00002 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05166 -0.00001 -0.00001 0.00000 -0.00001 2.05165 A83 2.14765 0.00001 0.00001 0.00000 0.00001 2.14766 A84 3.14119 0.00002 0.00022 -0.00005 0.00018 3.14137 A85 3.14218 -0.00001 -0.00017 -0.00007 -0.00025 3.14193 D1 0.00007 0.00001 0.00014 0.00006 0.00021 0.00028 D2 3.12763 0.00000 0.00006 0.00002 0.00008 3.12771 D3 0.00831 -0.00001 -0.00022 -0.00004 -0.00027 0.00805 D4 -3.11290 0.00000 -0.00008 0.00001 -0.00008 -3.11298 D5 1.26294 -0.00002 -0.00091 0.00003 -0.00088 1.26206 D6 -0.85088 0.00000 -0.00072 0.00001 -0.00071 -0.85159 D7 -2.95171 -0.00001 -0.00079 0.00007 -0.00072 -2.95243 D8 0.00518 0.00000 -0.00003 0.00001 -0.00002 0.00515 D9 3.08629 0.00000 0.00021 -0.00002 0.00019 3.08649 D10 -0.00608 -0.00001 -0.00012 -0.00002 -0.00015 -0.00622 D11 -3.14018 0.00000 -0.00026 0.00005 -0.00021 -3.14040 D12 -3.08075 -0.00001 -0.00039 0.00000 -0.00039 -3.08114 D13 0.06833 -0.00001 -0.00053 0.00008 -0.00046 0.06787 D14 -1.58419 0.00001 0.00015 -0.00004 0.00012 -1.58407 D15 2.55748 0.00000 0.00000 -0.00001 -0.00001 2.55747 D16 0.51375 -0.00001 -0.00008 0.00000 -0.00008 0.51367 D17 1.48381 0.00001 0.00045 -0.00007 0.00038 1.48419 D18 -0.65771 0.00000 0.00030 -0.00004 0.00026 -0.65745 D19 -2.70144 -0.00001 0.00021 -0.00003 0.00019 -2.70125 D20 -0.00280 0.00001 0.00017 0.00001 0.00019 -0.00261 D21 3.13214 -0.00001 -0.00013 -0.00004 -0.00017 3.13197 D22 -0.00067 -0.00002 -0.00024 -0.00003 -0.00027 -0.00094 D23 -3.13548 0.00000 0.00006 0.00002 0.00009 -3.13539 D24 0.00401 0.00002 0.00021 0.00003 0.00024 0.00425 D25 3.13777 0.00001 0.00036 -0.00005 0.00031 3.13808 D26 -0.00846 0.00000 -0.00002 -0.00007 -0.00009 -0.00855 D27 -3.13596 0.00000 0.00006 -0.00002 0.00004 -3.13592 D28 0.01528 -0.00001 -0.00016 0.00003 -0.00013 0.01516 D29 -3.13651 0.00000 0.00015 0.00000 0.00014 -3.13636 D30 0.95100 0.00000 0.00020 -0.00002 0.00017 0.95118 D31 3.07346 -0.00001 -0.00001 0.00000 -0.00001 3.07345 D32 -1.09356 0.00000 0.00012 -0.00005 0.00006 -1.09350 D33 3.07530 0.00001 0.00026 -0.00005 0.00021 3.07551 D34 -1.08542 -0.00001 0.00006 -0.00003 0.00003 -1.08540 D35 1.03074 0.00000 0.00018 -0.00008 0.00010 1.03084 D36 -1.11273 0.00001 0.00030 -0.00006 0.00024 -1.11249 D37 1.00973 -0.00001 0.00010 -0.00004 0.00006 1.00978 D38 3.12589 0.00000 0.00022 -0.00009 0.00013 3.12602 D39 -1.04192 -0.00001 0.00022 0.00008 0.00030 -1.04162 D40 1.08984 -0.00001 0.00024 0.00007 0.00031 1.09015 D41 -3.13021 -0.00001 0.00021 0.00007 0.00028 -3.12993 D42 3.12825 0.00002 0.00046 0.00005 0.00051 3.12875 D43 -1.02318 0.00001 0.00048 0.00003 0.00051 -1.02266 D44 1.03995 0.00001 0.00045 0.00004 0.00049 1.04044 D45 1.02388 0.00001 0.00029 0.00005 0.00034 1.02422 D46 -3.12755 0.00000 0.00031 0.00004 0.00035 -3.12720 D47 -1.06442 0.00000 0.00028 0.00004 0.00032 -1.06409 D48 -0.02938 0.00001 0.00032 0.00004 0.00036 -0.02902 D49 -3.13862 0.00000 0.00002 -0.00003 -0.00001 -3.13863 D50 2.04297 0.00000 0.00026 0.00009 0.00035 2.04332 D51 -1.06627 0.00000 -0.00003 0.00002 -0.00001 -1.06629 D52 -2.13153 0.00000 0.00033 0.00008 0.00041 -2.13113 D53 1.04241 -0.00001 0.00003 0.00001 0.00004 1.04245 D54 1.00635 0.00000 0.00042 -0.00010 0.00033 1.00667 D55 3.10289 0.00000 0.00043 -0.00008 0.00034 3.10323 D56 -1.08958 0.00000 0.00036 -0.00009 0.00027 -1.08931 D57 -1.13223 0.00000 0.00042 -0.00008 0.00034 -1.13189 D58 0.96431 0.00000 0.00042 -0.00007 0.00036 0.96467 D59 3.05503 0.00000 0.00036 -0.00007 0.00029 3.05531 D60 3.08427 0.00000 0.00044 -0.00009 0.00036 3.08463 D61 -1.10237 0.00000 0.00045 -0.00008 0.00037 -1.10200 D62 0.98835 0.00000 0.00038 -0.00008 0.00030 0.98865 D63 2.36966 -0.00001 -0.00007 0.00006 0.00000 2.36966 D64 -0.78731 -0.00001 -0.00016 0.00001 -0.00015 -0.78746 D65 -1.76475 0.00001 0.00002 0.00004 0.00005 -1.76470 D66 1.36146 0.00000 -0.00008 -0.00001 -0.00009 1.36137 D67 0.30960 0.00000 -0.00003 0.00006 0.00003 0.30963 D68 -2.84737 0.00000 -0.00012 0.00001 -0.00012 -2.84748 D69 -0.01492 0.00001 0.00026 0.00002 0.00028 -0.01464 D70 3.13774 0.00000 -0.00007 0.00005 -0.00001 3.13773 D71 3.10424 0.00000 0.00011 -0.00004 0.00007 3.10431 D72 -0.02628 0.00000 -0.00022 0.00000 -0.00023 -0.02650 D73 2.83246 -0.00001 -0.00041 -0.00001 -0.00043 2.83203 D74 -0.30701 -0.00001 -0.00037 -0.00005 -0.00043 -0.30744 D75 -0.32071 0.00000 -0.00007 -0.00005 -0.00012 -0.32083 D76 2.82300 0.00000 -0.00003 -0.00009 -0.00012 2.82289 D77 3.13250 0.00000 -0.00004 -0.00005 -0.00008 3.13241 D78 -0.02787 0.00000 0.00011 -0.00006 0.00005 -0.02782 D79 -0.01121 0.00000 -0.00008 0.00000 -0.00009 -0.01129 D80 3.11161 0.00000 0.00007 -0.00002 0.00005 3.11165 D81 -3.13613 0.00000 0.00003 0.00005 0.00008 -3.13605 D82 -0.00097 0.00000 0.00005 0.00002 0.00007 -0.00090 D83 0.00755 0.00000 0.00008 0.00001 0.00008 0.00763 D84 -3.14048 0.00000 0.00009 -0.00002 0.00007 -3.14041 D85 0.00724 0.00000 0.00004 0.00001 0.00004 0.00728 D86 3.13906 0.00000 0.00012 -0.00001 0.00011 3.13917 D87 -3.11583 0.00000 -0.00011 0.00002 -0.00009 -3.11592 D88 0.01600 0.00000 -0.00003 0.00000 -0.00003 0.01597 D89 3.13802 0.00000 0.00006 -0.00003 0.00002 3.13805 D90 0.00047 0.00000 0.00002 -0.00001 0.00000 0.00048 D91 0.00618 0.00000 -0.00003 -0.00001 -0.00004 0.00614 D92 -3.13137 0.00000 -0.00007 0.00001 -0.00006 -3.13143 D93 3.14157 0.00000 -0.00006 0.00003 -0.00003 3.14154 D94 0.00309 0.00000 -0.00007 0.00003 -0.00004 0.00305 D95 -0.00408 0.00000 -0.00002 0.00002 0.00000 -0.00408 D96 3.14063 0.00000 -0.00003 0.00001 -0.00002 3.14061 D97 0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 D98 -3.13513 0.00000 -0.00004 0.00001 -0.00003 -3.13515 D99 3.13848 0.00000 -0.00002 -0.00001 -0.00003 3.13845 D100 0.00335 0.00000 -0.00003 0.00002 -0.00001 0.00333 D101 -3.10927 0.00000 -0.00028 -0.00006 -0.00034 -3.10960 D102 0.02728 0.00000 -0.00022 -0.00006 -0.00029 0.02699 D103 0.00171 0.00000 0.00000 0.00001 0.00001 0.00172 D104 3.13825 0.00000 0.00006 0.00000 0.00006 3.13831 D105 -0.02244 0.00000 0.00013 0.00004 0.00018 -0.02226 D106 3.10835 0.00000 0.00021 0.00008 0.00028 3.10863 D107 -3.13264 0.00000 -0.00016 -0.00002 -0.00018 -3.13282 D108 -0.00186 0.00000 -0.00008 0.00001 -0.00007 -0.00193 D109 3.13911 0.00000 0.00014 0.00001 0.00014 3.13925 D110 -0.00044 0.00000 0.00007 -0.00002 0.00006 -0.00038 D111 0.00260 0.00000 0.00008 0.00001 0.00009 0.00270 D112 -3.13694 0.00000 0.00001 -0.00001 0.00001 -3.13694 D113 -3.14034 0.00000 -0.00013 -0.00002 -0.00015 -3.14048 D114 0.00068 0.00000 -0.00014 0.00000 -0.00014 0.00054 D115 -0.00080 0.00000 -0.00007 0.00001 -0.00006 -0.00086 D116 3.14022 0.00000 -0.00008 0.00003 -0.00005 3.14016 D117 0.00068 0.00000 -0.00001 0.00001 0.00000 0.00068 D118 3.14120 0.00000 -0.00003 0.00002 -0.00001 3.14119 D119 -3.14032 0.00000 0.00000 -0.00001 -0.00001 -3.14033 D120 0.00019 0.00000 -0.00001 0.00000 -0.00002 0.00017 D121 3.13164 0.00000 0.00016 0.00001 0.00017 3.13181 D122 0.00066 0.00000 0.00009 -0.00002 0.00007 0.00073 D123 -0.00890 0.00000 0.00018 0.00001 0.00018 -0.00872 D124 -3.13987 0.00000 0.00010 -0.00002 0.00008 -3.13980 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.002182 0.000006 NO RMS Displacement 0.000561 0.000004 NO Predicted change in Energy=-1.080980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992846 7.927135 6.676506 2 9 0 -2.008201 10.812042 2.835933 3 9 0 2.410415 9.471109 -0.001445 4 8 0 1.073027 8.393579 4.469705 5 7 0 1.117610 11.168655 5.085133 6 7 0 2.150479 10.905410 5.917405 7 7 0 2.702159 12.547885 4.464292 8 7 0 -0.511142 7.358223 6.485950 9 7 0 3.789513 4.282880 11.979523 10 6 0 3.071562 11.757016 5.506482 11 6 0 1.466768 12.143148 4.227505 12 6 0 -0.104937 10.395901 5.144892 13 6 0 -0.064597 9.168969 4.192740 14 6 0 -1.365068 8.319000 4.371604 15 6 0 -1.373131 7.103736 3.433057 16 6 0 -1.499081 7.858957 5.799820 17 6 0 -2.209164 7.235573 8.040080 18 6 0 -0.890765 7.007294 7.765080 19 6 0 2.997818 4.745149 11.269075 20 6 0 0.109892 6.429517 8.681358 21 6 0 -0.108314 6.399124 10.064132 22 6 0 0.832833 5.844431 10.916451 23 6 0 2.017613 5.316996 10.390002 24 6 0 2.251501 5.349727 9.010967 25 6 0 1.300920 5.903250 8.167545 26 6 0 0.061703 9.652690 2.750730 27 6 0 1.187117 9.326275 1.996157 28 6 0 1.311937 9.800825 0.700648 29 6 0 0.351179 10.601313 0.105416 30 6 0 -0.777260 10.933144 0.846846 31 6 0 -0.900426 10.457931 2.141174 32 1 0 4.041888 11.814011 5.979114 33 1 0 0.798969 12.522228 3.467385 34 1 0 0.906384 7.947969 5.319814 35 1 0 -2.219891 8.956324 4.135275 36 1 0 -2.757668 7.021855 8.945274 37 1 0 -1.011540 6.826348 10.485565 38 1 0 0.658226 5.826370 11.986006 39 1 0 3.170366 4.941331 8.606109 40 1 0 1.475881 5.924966 7.098414 41 1 0 1.960803 8.706583 2.428973 42 1 0 0.483418 10.955117 -0.909758 43 1 0 -1.560914 11.556292 0.432948 44 1 0 -0.945867 11.045314 4.899856 45 1 0 -0.211043 10.061024 6.177080 46 1 0 -0.493498 6.482461 3.614089 47 1 0 -2.269338 6.501787 3.599569 48 1 0 -1.364652 7.426142 2.389482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903287 0.000000 3 F 8.727778 5.419685 0.000000 4 O 4.649610 4.244072 4.789662 0.000000 5 N 5.471360 3.867398 5.516002 2.842849 0.000000 6 N 5.991673 5.176756 6.095701 3.092900 1.352329 7 N 7.660177 5.277518 5.430882 4.462327 2.190551 8 N 2.553200 5.243346 7.421999 2.765284 4.374302 9 N 9.348956 12.643129 13.128718 8.981899 10.103742 10 C 7.267324 5.816253 5.999979 4.047439 2.083658 11 C 6.607611 3.972874 5.090607 3.777957 1.344273 12 C 4.096421 3.021073 5.802329 2.419250 1.447529 13 C 4.035578 2.884132 4.879360 1.404325 2.488518 14 C 2.848824 2.997860 5.891110 2.441207 3.846212 15 C 3.717718 3.809385 5.631650 2.953308 5.045465 16 C 1.733368 4.214801 7.178988 2.944616 4.279247 17 C 1.718066 6.317806 9.539615 4.986114 5.938710 18 C 2.539655 6.326237 8.791308 4.078941 5.341594 19 C 8.191751 11.531926 12.235373 7.952816 9.112505 20 C 3.986136 7.606697 9.483393 4.745860 6.033884 21 C 4.704398 8.679303 10.821133 6.055661 7.002982 22 C 6.078701 9.901688 11.612149 6.936597 7.901439 23 C 6.760738 10.171857 11.197907 6.738510 7.949438 24 C 6.292529 9.279710 9.911338 5.592575 7.110402 25 C 4.975514 7.966970 8.982927 4.464044 6.104044 26 C 5.264934 2.373997 3.622690 2.358604 2.976999 27 C 6.429258 3.622538 2.346881 2.646012 3.597355 28 C 7.599524 4.074963 1.344731 4.030287 4.597002 29 C 7.843020 3.614803 2.351432 4.943903 5.070194 30 C 6.923139 2.342296 3.608104 4.795630 4.648556 31 C 5.599320 1.354714 4.065256 3.684851 3.639298 32 H 8.067320 6.891089 6.627065 4.774077 3.125234 33 H 6.766919 3.347189 4.892736 4.257405 2.133260 34 H 4.128565 4.781986 5.735665 0.974178 3.236126 35 H 2.848604 2.275257 6.230344 3.357356 4.115283 36 H 2.454006 7.228504 10.618460 6.048683 6.863995 37 H 4.432407 8.683085 11.343805 6.556843 7.249385 38 H 6.777487 10.755957 12.651216 7.953452 8.739170 39 H 7.115025 9.725109 9.756352 5.781581 7.442490 40 H 4.914897 7.361460 7.991025 3.628560 5.628316 41 H 6.571736 4.511271 2.587195 2.247378 3.718596 42 H 8.877189 4.500981 2.596272 5.987298 6.032123 43 H 7.362285 2.555056 4.506455 5.765051 5.382154 44 H 4.131543 2.332970 6.145365 3.360456 2.075447 45 H 3.541375 3.867438 6.737523 2.710044 2.045609 46 H 4.208589 4.652432 5.516956 2.615043 5.169144 47 H 3.467366 4.385160 6.609407 3.937946 5.954660 48 H 4.613089 3.475313 4.914219 3.347468 5.237801 6 7 8 9 10 6 N 0.000000 7 N 2.261329 0.000000 8 N 4.471018 6.430007 0.000000 9 N 9.126534 11.223696 7.624481 0.000000 10 C 1.320032 1.359445 5.757127 9.913548 0.000000 11 C 2.203455 1.321390 5.648735 11.281522 2.088120 12 C 2.437883 3.601949 3.345284 9.962326 3.474698 13 C 3.300947 4.375586 2.955845 9.968050 4.273102 14 C 4.630128 5.868082 2.474418 10.036952 5.726394 15 C 5.748090 6.878241 3.182443 10.375558 6.760726 16 C 4.755416 6.435845 1.302894 8.885172 6.014290 17 C 6.081113 8.070193 2.305133 7.760266 7.399232 18 C 5.278104 7.382578 1.379652 6.862140 6.584920 19 C 8.204095 10.357372 6.482224 1.159833 9.076299 20 C 5.642433 7.870064 2.463330 5.387537 6.872668 21 C 6.527182 8.778623 3.726329 4.831176 7.719508 22 C 7.234650 9.490049 4.871055 3.508635 8.320958 23 C 7.159061 9.373814 5.079649 2.595304 8.150671 24 C 6.359713 8.525774 4.247584 3.509411 7.348964 25 C 5.550359 7.734903 2.868497 4.832171 6.669558 26 C 3.995011 4.276734 4.420928 11.309379 4.591471 27 C 4.335656 4.331952 5.188020 11.483724 4.667121 28 C 5.397945 4.862518 6.539086 12.798404 5.478961 29 C 6.091729 5.321283 7.209192 13.883053 6.156918 30 C 5.855168 5.272539 6.682094 13.748380 6.099542 31 C 4.875262 4.769005 5.351337 12.526768 5.365595 32 H 2.099236 2.151308 6.390697 9.632577 1.080815 33 H 3.231605 2.148631 6.123322 12.218294 3.147720 34 H 3.263640 5.011582 1.927966 8.130009 4.385394 35 H 5.106374 6.101978 3.316538 10.930977 6.141951 36 H 6.952690 8.968050 3.347879 7.718435 8.259962 37 H 6.892401 9.098531 4.065735 5.634825 8.110147 38 H 8.053036 10.292356 5.827916 3.491040 9.109390 39 H 6.621144 8.673726 4.887734 3.492395 7.488059 40 H 5.162818 7.232248 2.525391 5.645757 6.252460 41 H 4.127950 4.409958 4.938386 10.682994 4.473253 42 H 7.027923 6.028278 8.283917 14.885650 6.964888 43 H 6.654123 5.950528 7.440742 14.657865 6.873200 44 H 3.262259 3.969324 4.037242 10.875479 4.124834 45 H 2.521350 4.195816 2.736894 9.113712 3.755208 46 H 5.644320 6.908287 3.002475 9.652090 6.641667 47 H 6.655752 7.875203 3.486536 10.576241 7.731686 48 H 6.075170 6.861198 4.184991 11.332008 6.939176 11 12 13 14 15 11 C 0.000000 12 C 2.522841 0.000000 13 C 3.345448 1.553571 0.000000 14 C 4.760689 2.549396 1.563862 0.000000 15 C 5.838822 3.921358 2.560189 1.535514 0.000000 16 C 5.442676 2.967937 2.521226 1.506453 2.487527 17 C 7.220283 4.774679 4.810324 3.917146 4.684121 18 C 6.667038 4.354948 4.256408 3.668954 4.359863 19 C 10.327546 8.891777 8.889493 8.909674 9.277462 20 C 7.370447 5.318359 5.261439 4.931494 5.495325 21 C 8.339119 6.338230 6.492088 6.137609 6.787297 22 C 9.209653 7.409871 7.554219 7.334118 7.902741 23 C 9.212825 7.603399 7.588106 7.528325 7.942838 24 C 8.345530 6.779617 6.570102 6.589374 6.879505 25 C 7.381581 5.594352 5.322465 5.229963 5.568401 26 C 3.218299 2.512398 1.526214 2.538038 3.003579 27 C 3.604426 3.567637 2.533083 3.629187 3.682286 28 C 4.236646 4.702441 3.806415 4.778920 4.685076 29 C 4.540199 5.064243 4.350942 5.133694 5.126352 30 C 4.234221 4.383361 3.849053 4.427549 4.659176 31 C 3.577197 3.107889 2.562998 3.125017 3.625333 32 H 3.131726 4.461291 5.201019 6.635839 7.615217 33 H 1.080481 2.855230 3.537828 4.813293 5.837744 34 H 4.371120 2.654381 1.924562 2.489229 3.077137 35 H 4.873992 2.750407 2.166521 1.092134 2.154576 36 H 8.144374 5.732719 5.869354 4.953825 5.684029 37 H 8.577510 6.487405 6.781166 6.303452 7.067217 38 H 10.037417 8.262195 8.510607 8.263537 8.883187 39 H 8.598871 7.242925 6.914892 7.064690 7.216636 40 H 6.848940 5.128791 4.619477 4.608458 4.789698 41 H 3.910085 3.807531 2.725237 3.871104 3.833069 42 H 5.363754 6.108819 5.433795 6.185369 6.094255 43 H 4.889777 5.066438 4.698331 5.102100 5.372260 44 H 2.734612 1.090387 2.190279 2.808482 4.227304 45 H 3.309250 1.090327 2.180554 2.761551 4.198293 46 H 6.021818 4.220112 2.781388 2.169409 1.092020 47 H 6.795420 4.715589 3.510925 2.171637 1.092362 48 H 5.800466 4.242480 2.824771 2.173938 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431376 0.000000 18 C 2.226573 1.365984 0.000000 19 C 7.735027 6.613719 5.702311 0.000000 20 C 3.596575 2.537516 1.474689 4.227705 0.000000 21 C 4.716959 3.034799 2.503546 3.719620 1.400215 22 C 5.972943 4.411636 3.775471 2.453553 2.420870 23 C 6.316524 5.202760 4.266847 1.435472 2.792233 24 C 5.538462 4.939288 3.764784 2.453885 2.420966 25 C 4.155829 3.756597 2.486840 3.720235 1.399824 26 C 3.866584 6.243117 5.748828 10.259967 6.750075 27 C 4.882267 7.241185 6.555589 10.500112 7.365021 28 C 6.137934 8.534983 7.909610 11.836119 8.746563 29 C 6.585607 8.991243 8.551600 12.881251 9.539857 30 C 5.873977 8.213708 7.955323 12.695092 9.080159 31 C 4.527554 6.847881 6.598130 11.452107 7.747443 32 H 6.810061 8.017813 7.115144 8.890590 7.194129 33 H 5.698015 7.609673 7.193044 11.233176 8.048693 34 H 2.454504 4.196903 3.177097 7.072896 3.773602 35 H 2.120022 4.267154 4.329063 9.790280 5.699080 36 H 3.489794 1.079772 2.208709 6.611283 2.939969 37 H 4.822881 2.753573 2.729169 4.584782 2.161075 38 H 6.859612 5.077215 4.648674 2.675205 3.403697 39 H 6.179930 5.875651 4.633392 2.675751 3.403948 40 H 3.778500 4.022932 2.686428 4.593764 2.150863 41 H 4.904271 7.144020 6.284351 9.742472 6.906752 42 H 7.650813 10.059055 9.629460 13.899995 10.611789 43 H 6.517471 8.772531 8.654632 13.586587 9.854526 44 H 3.356911 5.096180 4.951581 9.788344 6.059700 45 H 2.578849 3.930194 3.508423 8.030175 4.422923 46 H 2.771887 4.806255 4.202856 8.591062 5.103342 47 H 2.697464 4.501133 4.416728 9.468370 5.611644 48 H 3.440321 5.716536 5.412676 10.250172 6.538750 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407645 1.399657 0.000000 24 C 2.789107 2.426565 1.399111 0.000000 25 C 2.414306 2.789095 2.407625 1.386129 0.000000 26 C 8.006276 9.043035 8.999017 7.905775 6.703420 27 C 8.679780 9.582296 9.339201 8.133475 7.058051 28 C 10.062978 10.965639 10.699827 9.473989 8.422931 29 C 10.818759 11.821099 11.682197 10.511861 9.379324 30 C 10.293843 11.396682 11.420345 10.344120 9.122023 31 C 8.937261 10.064495 10.148267 9.122634 7.868176 32 H 7.951890 8.385179 8.109552 7.361018 6.873080 33 H 9.046139 10.004134 10.065937 9.180736 8.133530 34 H 5.092847 5.979350 5.819249 4.710076 3.527904 35 H 6.793334 8.061473 8.385867 7.534804 6.162514 36 H 2.942570 4.261874 5.272295 5.281298 4.281154 37 H 1.084409 2.133433 3.385712 3.873278 3.401881 38 H 2.146911 1.083864 2.157458 3.408309 3.872933 39 H 3.873078 3.408420 2.156904 1.083979 2.147663 40 H 3.395583 3.872648 3.390819 2.142510 1.083570 41 H 8.240223 9.027819 8.652775 7.394298 6.420695 42 H 11.896784 12.887995 12.721113 11.531145 10.420513 43 H 11.021168 12.176174 12.283224 11.253372 9.998548 44 H 6.997023 8.149379 8.469802 7.717779 6.493587 45 H 5.341277 6.428916 6.724687 6.024231 4.851295 46 H 6.462072 7.449210 7.319631 6.159903 4.928426 47 H 6.816975 7.974481 8.117368 7.144821 5.828499 48 H 7.844324 8.946505 8.938486 7.825097 6.542972 26 27 28 29 30 26 C 0.000000 27 C 1.393730 0.000000 28 C 2.405798 1.385324 0.000000 29 C 2.825131 2.428871 1.384968 0.000000 30 C 2.442990 2.785987 2.380812 1.390398 0.000000 31 C 1.394871 2.378973 2.720562 2.394031 1.384299 32 H 5.561982 5.495680 6.274373 7.042180 7.095089 33 H 3.048180 3.539673 3.914589 3.897854 3.446290 34 H 3.196835 3.609049 4.993420 5.876940 5.635013 35 H 2.758181 4.039851 4.998365 5.055309 4.099118 36 H 7.296747 8.316364 9.605114 10.030979 9.208949 37 H 8.304681 9.118869 10.487643 11.129009 10.479769 38 H 10.014334 10.598403 11.982610 12.807918 12.337773 39 H 8.133029 8.176337 9.463867 10.594574 10.568432 40 H 5.898998 6.138837 7.482017 8.487355 8.321094 41 H 2.145979 1.081636 2.146043 3.402911 3.867517 42 H 3.908111 3.404799 2.147612 1.083163 2.162278 43 H 3.410088 3.868885 3.377366 2.162258 1.083392 44 H 2.751971 3.992015 4.927452 4.986594 4.058067 45 H 3.461358 4.469320 5.690210 6.121529 5.430709 46 H 3.332265 3.678240 4.770668 5.476240 5.248498 47 H 4.010296 4.742968 5.666827 5.990186 5.425929 48 H 2.668802 3.205734 3.956691 4.271152 3.876057 31 32 33 34 35 31 C 0.000000 32 H 6.402750 0.000000 33 H 2.984645 4.162556 0.000000 34 H 4.434887 5.021190 4.936281 0.000000 35 H 2.823517 7.125728 4.719668 3.491921 0.000000 36 H 7.845492 8.831581 8.538796 5.237072 5.212242 37 H 9.101077 8.409639 9.218234 5.623295 6.806107 38 H 10.990972 9.131471 10.836107 7.000063 8.928278 39 H 9.423355 7.409075 9.460444 4.996521 8.072385 40 H 7.125225 6.520589 7.560849 2.753232 5.623883 41 H 3.366998 5.156600 4.121565 3.169267 4.522393 42 H 3.386798 7.801087 4.659913 6.930324 6.062624 43 H 2.135574 7.887824 3.963571 6.556601 4.571795 44 H 2.820888 5.160755 2.697721 3.633283 2.563513 45 H 4.113554 4.604300 3.797380 2.539399 3.069984 46 H 4.259041 7.388403 6.178250 2.648940 3.061383 47 H 4.433047 8.585659 6.758527 3.890488 2.512803 48 H 3.077159 7.833871 5.640321 3.743895 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726899 2.457519 0.000000 39 H 6.291677 4.957215 4.303236 0.000000 40 H 4.747315 4.297970 4.956495 2.472238 0.000000 41 H 8.219760 8.790835 10.066241 7.334657 5.456759 42 H 11.094901 12.212084 13.879313 11.573117 9.508849 43 H 9.718695 11.123367 13.085478 11.530104 9.239177 44 H 5.986339 7.000295 8.945614 8.242469 6.075894 45 H 4.835777 5.446738 7.240962 6.598891 4.560871 46 H 5.817125 6.899551 8.476198 6.381164 4.041012 47 H 5.393097 7.007448 8.908375 7.555849 5.157646 48 H 6.714340 8.125946 9.937031 8.086231 5.700544 41 42 43 44 45 41 H 0.000000 42 H 4.287853 0.000000 43 H 4.950499 2.518643 0.000000 44 H 4.474780 5.983528 4.537913 0.000000 45 H 4.538693 7.176695 6.087121 1.772032 0.000000 46 H 3.517785 6.436163 6.082992 4.762086 4.410761 47 H 4.911773 6.909691 6.006444 4.907745 4.852660 48 H 3.563669 5.172427 4.574350 4.424451 4.755977 46 47 48 46 H 0.000000 47 H 1.776004 0.000000 48 H 1.774571 1.771215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319513 0.0729766 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4902007922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4477453277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000126 -0.000003 -0.000062 Rot= 1.000000 0.000000 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3649 3470. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004514 0.000008468 0.000001792 2 9 0.000001094 0.000002459 0.000000524 3 9 0.000000472 -0.000000743 -0.000001316 4 8 0.000001487 -0.000001354 0.000007720 5 7 0.000001602 -0.000001622 -0.000004854 6 7 0.000003053 0.000000262 -0.000004337 7 7 0.000005333 -0.000007206 0.000002101 8 7 0.000001719 0.000002555 0.000008619 9 7 -0.000004044 -0.000003116 -0.000006679 10 6 0.000010048 0.000004421 0.000004295 11 6 -0.000008884 -0.000001258 0.000003496 12 6 -0.000002412 -0.000001949 -0.000003865 13 6 -0.000004551 0.000001005 0.000000018 14 6 0.000003573 0.000001126 0.000001210 15 6 -0.000003639 0.000002496 0.000000525 16 6 -0.000000988 -0.000009010 0.000008526 17 6 -0.000002733 -0.000001458 -0.000000589 18 6 0.000004817 0.000001257 -0.000010395 19 6 0.000006813 -0.000003728 0.000006436 20 6 0.000000646 -0.000002256 -0.000001681 21 6 -0.000000439 0.000000843 0.000003703 22 6 -0.000000730 0.000001093 0.000000494 23 6 -0.000001994 -0.000001138 -0.000006466 24 6 -0.000000010 -0.000000563 -0.000002047 25 6 -0.000001529 -0.000002732 -0.000002895 26 6 -0.000001226 0.000002614 0.000003438 27 6 0.000005174 0.000000501 -0.000002570 28 6 -0.000007250 0.000002594 0.000000570 29 6 0.000000237 -0.000000986 -0.000000079 30 6 0.000002092 0.000000357 0.000001938 31 6 -0.000000502 0.000002702 -0.000003837 32 1 0.000005393 -0.000003036 -0.000000329 33 1 0.000001697 -0.000001341 -0.000000846 34 1 -0.000001184 0.000004621 -0.000003543 35 1 -0.000001065 0.000001348 0.000001088 36 1 0.000000892 0.000001854 0.000001542 37 1 -0.000000356 -0.000000435 0.000000849 38 1 -0.000000211 -0.000001197 0.000001040 39 1 0.000000774 -0.000002676 -0.000003023 40 1 0.000000014 -0.000000853 0.000000200 41 1 -0.000002648 0.000000127 -0.000001905 42 1 -0.000001593 0.000001234 0.000001396 43 1 0.000000509 0.000002209 0.000001051 44 1 -0.000001238 0.000000246 0.000001027 45 1 0.000002964 -0.000000592 -0.000001491 46 1 -0.000002877 0.000001222 0.000000304 47 1 -0.000001922 0.000001945 -0.000000042 48 1 -0.000001864 -0.000000305 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010395 RMS 0.000003320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010210 RMS 0.000002240 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 DE= -1.04D-07 DEPred=-1.08D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 2.77D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00008 0.00172 0.00221 0.00414 0.00435 Eigenvalues --- 0.00522 0.00638 0.00814 0.00869 0.01269 Eigenvalues --- 0.01292 0.01464 0.01542 0.01616 0.01670 Eigenvalues --- 0.01799 0.01847 0.01945 0.02046 0.02060 Eigenvalues --- 0.02096 0.02149 0.02171 0.02231 0.02276 Eigenvalues --- 0.02364 0.02457 0.02504 0.02592 0.02613 Eigenvalues --- 0.03086 0.03303 0.03459 0.03678 0.03811 Eigenvalues --- 0.04310 0.04647 0.04804 0.04971 0.05291 Eigenvalues --- 0.05431 0.05544 0.05827 0.06383 0.06597 Eigenvalues --- 0.07197 0.07570 0.07989 0.08286 0.10289 Eigenvalues --- 0.10868 0.11275 0.12249 0.12788 0.13471 Eigenvalues --- 0.14262 0.14383 0.14613 0.14769 0.14851 Eigenvalues --- 0.15298 0.15389 0.15524 0.15644 0.15860 Eigenvalues --- 0.16352 0.16856 0.17868 0.18229 0.18890 Eigenvalues --- 0.19385 0.19769 0.20379 0.20876 0.21158 Eigenvalues --- 0.21919 0.22025 0.22412 0.22499 0.23003 Eigenvalues --- 0.23361 0.23936 0.24414 0.25054 0.25581 Eigenvalues --- 0.26884 0.27690 0.28290 0.28478 0.29666 Eigenvalues --- 0.29821 0.30649 0.30813 0.31778 0.33280 Eigenvalues --- 0.33774 0.33968 0.34152 0.34330 0.34529 Eigenvalues --- 0.34760 0.34979 0.35265 0.35430 0.35575 Eigenvalues --- 0.35684 0.35993 0.36096 0.36170 0.36331 Eigenvalues --- 0.36625 0.37356 0.37830 0.38183 0.39235 Eigenvalues --- 0.40165 0.40791 0.41082 0.42406 0.42930 Eigenvalues --- 0.42991 0.44347 0.45235 0.45567 0.46511 Eigenvalues --- 0.47106 0.47544 0.48156 0.49094 0.49234 Eigenvalues --- 0.49668 0.50621 0.52285 0.52704 0.57882 Eigenvalues --- 0.62785 0.63511 1.25614 Eigenvalue 1 is 7.98D-05 Eigenvector: D17 D18 D19 D5 D6 1 0.26246 0.24363 0.20007 -0.18321 -0.17846 D7 D57 D35 D58 D59 1 -0.17316 0.16113 0.15709 0.15041 0.14962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 258 257 256 255 254 RFO step: Lambda=-2.40548910D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.10479 0.00756 0.30129 0.03133 0.55504 Iteration 1 RMS(Cart)= 0.00022478 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 3.27559 0.00000 0.00001 0.00001 0.00002 3.27561 R2 3.24667 0.00000 0.00001 -0.00002 -0.00001 3.24667 R3 2.56004 0.00000 0.00000 0.00002 0.00001 2.56005 R4 2.54117 0.00000 0.00000 0.00003 0.00003 2.54120 R5 2.65379 0.00000 0.00000 0.00006 0.00006 2.65385 R6 1.84093 0.00000 -0.00001 0.00002 0.00001 1.84094 R7 2.55553 0.00001 0.00001 0.00005 0.00006 2.55559 R8 2.54031 -0.00001 -0.00001 0.00000 -0.00002 2.54029 R9 2.73543 0.00000 0.00001 -0.00002 -0.00001 2.73543 R10 2.49450 0.00000 0.00001 0.00000 0.00001 2.49451 R11 2.56898 0.00000 0.00000 -0.00006 -0.00006 2.56892 R12 2.49707 0.00001 0.00000 0.00001 0.00002 2.49708 R13 2.46211 0.00000 0.00000 -0.00003 -0.00003 2.46208 R14 2.60716 -0.00001 -0.00002 0.00004 0.00001 2.60718 R15 2.19177 -0.00001 -0.00001 0.00001 0.00000 2.19177 R16 2.04244 0.00000 0.00001 0.00000 0.00001 2.04245 R17 2.04181 0.00000 0.00000 0.00001 0.00000 2.04182 R18 2.93582 -0.00001 -0.00003 -0.00007 -0.00009 2.93573 R19 2.06053 0.00000 0.00000 0.00003 0.00003 2.06057 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 -0.00001 0.00003 0.00002 2.95529 R22 2.88413 0.00001 0.00001 0.00001 0.00002 2.88415 R23 2.90170 0.00000 0.00000 0.00003 0.00003 2.90173 R24 2.84678 0.00001 0.00001 -0.00001 0.00001 2.84679 R25 2.06383 0.00000 0.00000 -0.00002 -0.00002 2.06382 R26 2.06362 0.00000 0.00000 0.00002 0.00001 2.06363 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06410 0.00000 0.00000 -0.00001 0.00000 2.06410 R29 2.58133 0.00000 0.00000 0.00001 0.00002 2.58135 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00001 0.00001 2.78677 R32 2.71265 0.00000 0.00001 0.00002 0.00003 2.71268 R33 2.64602 0.00000 0.00000 0.00001 0.00001 2.64604 R34 2.64528 0.00000 0.00000 -0.00001 0.00000 2.64528 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04924 0.00000 0.00001 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00002 0.00002 2.64499 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 -0.00001 0.00000 -0.00001 2.61940 R41 2.04842 0.00000 0.00001 -0.00001 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00000 0.00001 0.00000 0.00001 2.63378 R44 2.63592 0.00000 0.00001 0.00000 0.00001 2.63593 R45 2.61788 0.00000 0.00000 0.00001 0.00002 2.61790 R46 2.04400 0.00000 -0.00001 0.00001 0.00001 2.04401 R47 2.61721 0.00000 -0.00001 0.00000 0.00000 2.61721 R48 2.62747 0.00000 -0.00001 0.00001 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 -0.00001 0.00001 0.00001 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56329 0.00000 -0.00001 0.00000 -0.00002 1.56327 A2 1.86094 0.00000 -0.00001 -0.00009 -0.00010 1.86085 A3 1.91280 0.00000 0.00000 -0.00006 -0.00006 1.91274 A4 2.11266 0.00000 0.00001 0.00009 0.00010 2.11276 A5 2.25583 0.00000 -0.00001 -0.00004 -0.00004 2.25579 A6 1.78828 0.00001 0.00001 0.00005 0.00006 1.78834 A7 1.78568 0.00001 0.00001 0.00005 0.00005 1.78573 A8 1.95775 0.00000 0.00000 0.00003 0.00003 1.95778 A9 2.00905 -0.00001 -0.00001 -0.00004 -0.00006 2.00899 A10 2.12273 0.00000 0.00001 -0.00002 -0.00001 2.12271 A11 2.15138 0.00000 0.00001 0.00006 0.00007 2.15146 A12 1.92895 0.00000 0.00000 0.00000 0.00001 1.92896 A13 2.14436 0.00000 0.00000 -0.00001 -0.00001 2.14435 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20985 A15 1.95451 0.00000 0.00000 -0.00007 -0.00008 1.95444 A16 1.90089 0.00000 0.00001 -0.00004 -0.00004 1.90085 A17 1.86005 0.00000 0.00000 0.00003 0.00003 1.86008 A18 1.93120 0.00000 0.00000 0.00006 0.00006 1.93127 A19 1.91789 0.00000 -0.00002 0.00008 0.00006 1.91795 A20 1.89717 0.00000 0.00001 -0.00005 -0.00004 1.89713 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0.00006 -0.00006 -0.00001 0.02698 D103 0.00172 0.00000 -0.00001 -0.00012 -0.00013 0.00159 D104 3.13831 0.00000 -0.00001 -0.00007 -0.00008 3.13823 D105 -0.02226 0.00000 -0.00004 0.00016 0.00012 -0.02214 D106 3.10863 0.00000 -0.00006 0.00016 0.00010 3.10873 D107 -3.13282 0.00000 0.00003 0.00016 0.00019 -3.13263 D108 -0.00193 0.00000 0.00001 0.00017 0.00018 -0.00175 D109 3.13925 0.00000 -0.00001 0.00011 0.00010 3.13936 D110 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00037 D111 0.00270 0.00000 -0.00001 0.00007 0.00005 0.00275 D112 -3.13694 0.00000 0.00000 -0.00004 -0.00004 -3.13697 D113 -3.14048 0.00000 0.00002 -0.00005 -0.00003 -3.14051 D114 0.00054 0.00000 -0.00001 -0.00008 -0.00008 0.00045 D115 -0.00086 0.00000 0.00001 0.00005 0.00006 -0.00079 D116 3.14016 0.00000 -0.00002 0.00003 0.00001 3.14017 D117 0.00068 0.00000 -0.00002 0.00000 -0.00002 0.00066 D118 3.14119 0.00000 -0.00004 -0.00006 -0.00010 3.14109 D119 -3.14033 0.00000 0.00001 0.00002 0.00003 -3.14030 D120 0.00017 0.00000 -0.00001 -0.00004 -0.00005 0.00013 D121 3.13181 0.00000 -0.00001 -0.00011 -0.00012 3.13169 D122 0.00073 0.00000 0.00001 -0.00011 -0.00010 0.00063 D123 -0.00872 0.00000 0.00001 -0.00005 -0.00004 -0.00876 D124 -3.13980 0.00000 0.00003 -0.00005 -0.00002 -3.13982 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001154 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-3.876764D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927202 6.676544 2 9 0 -2.008177 10.812100 2.835892 3 9 0 2.410553 9.471267 -0.001367 4 8 0 1.073091 8.393726 4.469857 5 7 0 1.117627 11.168623 5.085089 6 7 0 2.150443 10.905576 5.917539 7 7 0 2.702357 12.547576 4.464081 8 7 0 -0.511212 7.358249 6.485987 9 7 0 3.789717 4.283041 11.979454 10 6 0 3.071582 11.757121 5.506604 11 6 0 1.466987 12.142798 4.227198 12 6 0 -0.104988 10.395982 5.144838 13 6 0 -0.064595 9.169043 4.192776 14 6 0 -1.365074 8.319073 4.371656 15 6 0 -1.373328 7.103722 3.433194 16 6 0 -1.499125 7.858993 5.799861 17 6 0 -2.209229 7.235583 8.040089 18 6 0 -0.890824 7.007257 7.765111 19 6 0 2.997998 4.745220 11.268972 20 6 0 0.109861 6.429481 8.681371 21 6 0 -0.108401 6.398845 10.064137 22 6 0 0.832770 5.844145 10.916415 23 6 0 2.017657 5.316942 10.389946 24 6 0 2.251572 5.349869 9.010921 25 6 0 1.300965 5.903404 8.167542 26 6 0 0.061737 9.652749 2.750751 27 6 0 1.187239 9.326469 1.996243 28 6 0 1.312032 9.800960 0.700701 29 6 0 0.351187 10.601265 0.105368 30 6 0 -0.777298 10.933037 0.846758 31 6 0 -0.900414 10.457927 2.141132 32 1 0 4.041842 11.814187 5.979375 33 1 0 0.799351 12.521617 3.466803 34 1 0 0.906267 7.948053 5.319903 35 1 0 -2.219870 8.956445 4.135393 36 1 0 -2.757745 7.021870 8.945276 37 1 0 -1.011716 6.825834 10.485622 38 1 0 0.658086 5.825871 11.985954 39 1 0 3.170513 4.941660 8.606055 40 1 0 1.475958 5.925239 7.098420 41 1 0 1.960984 8.706890 2.429126 42 1 0 0.483436 10.955000 -0.909829 43 1 0 -1.560995 11.556116 0.432839 44 1 0 -0.945838 11.045492 4.899701 45 1 0 -0.211237 10.061218 6.177047 46 1 0 -0.493701 6.482410 3.614165 47 1 0 -2.269550 6.501843 3.599863 48 1 0 -1.364953 7.426016 2.389585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903358 0.000000 3 F 8.727883 5.419690 0.000000 4 O 4.649667 4.244124 4.789754 0.000000 5 N 5.471377 3.867383 5.515860 2.842630 0.000000 6 N 5.991726 5.176815 6.095764 3.092872 1.352359 7 N 7.660209 5.277500 5.430382 4.461951 2.190555 8 N 2.553195 5.243394 7.422082 2.765322 4.374308 9 N 9.349047 12.643137 13.128588 8.981750 10.103641 10 C 7.267392 5.816333 5.999986 4.047374 2.083734 11 C 6.607658 3.972815 5.090005 3.777510 1.344265 12 C 4.096466 3.021013 5.802281 2.419194 1.447525 13 C 4.035622 2.884143 4.879398 1.404358 2.488411 14 C 2.848840 2.997889 5.891200 2.441284 3.846131 15 C 3.717587 3.809445 5.631983 2.953599 5.045496 16 C 1.733376 4.214865 7.179084 2.944681 4.279245 17 C 1.718062 6.317877 9.539689 4.986128 5.938753 18 C 2.539686 6.326334 8.791394 4.078965 5.341662 19 C 8.191843 11.531941 12.235242 7.952661 9.112426 20 C 3.986180 7.606777 9.483437 4.745831 6.033928 21 C 4.704467 8.679487 10.821242 6.055695 7.003202 22 C 6.078766 9.901839 11.612208 6.936586 7.901618 23 C 6.760807 10.171914 11.197864 6.738417 7.949448 24 C 6.292572 9.279678 9.911232 5.592419 7.110266 25 C 4.975552 7.966945 8.982866 4.463911 6.103905 26 C 5.264995 2.374002 3.622709 2.358666 2.976896 27 C 6.429364 3.622539 2.346894 2.646092 3.597130 28 C 7.599612 4.074952 1.344747 4.030377 4.596864 29 C 7.843079 3.614805 2.351441 4.944000 5.070202 30 C 6.923174 2.342295 3.608113 4.795716 4.648623 31 C 5.599377 1.354721 4.065255 3.684917 3.639294 32 H 8.067360 6.891182 6.627190 4.774063 3.125305 33 H 6.766998 3.347045 4.891708 4.256822 2.133247 34 H 4.128489 4.781952 5.735762 0.974183 3.236029 35 H 2.848572 2.275296 6.230461 3.357397 4.115159 36 H 2.453991 7.228573 10.618534 6.048692 6.864044 37 H 4.432515 8.683411 11.344037 6.556991 7.249805 38 H 6.777547 10.756165 12.651320 7.953479 8.739457 39 H 7.115065 9.725003 9.756156 5.781356 7.442218 40 H 4.914930 7.361369 7.990917 3.628370 5.628052 41 H 6.571868 4.511276 2.587214 2.247445 3.718268 42 H 8.877247 4.500997 2.596256 5.987390 6.032153 43 H 7.362283 2.555033 4.506476 5.765122 5.382248 44 H 4.131751 2.332884 6.145242 3.360462 2.075431 45 H 3.541353 3.867317 6.737553 2.710079 2.045628 46 H 4.208514 4.652479 5.517248 2.615373 5.169196 47 H 3.467109 4.385234 6.609818 3.938192 5.954636 48 H 4.612962 3.475412 4.914687 3.347843 5.237943 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 4.471137 6.429948 0.000000 9 N 9.126444 11.223445 7.624505 0.000000 10 C 1.320035 1.359412 5.757228 9.913393 0.000000 11 C 2.203426 1.321400 5.648655 11.281326 2.088146 12 C 2.437975 3.601940 3.345373 9.962366 3.474791 13 C 3.301022 4.375398 2.955886 9.968004 4.273160 14 C 4.630185 5.867944 2.474400 10.036932 5.726447 15 C 5.748306 6.878188 3.182384 10.375540 6.760945 16 C 4.755509 6.435803 1.302876 8.885193 6.014380 17 C 6.081184 8.070240 2.305112 7.760377 7.399312 18 C 5.278230 7.382606 1.379659 6.862179 6.585037 19 C 8.204033 10.357157 6.482239 1.159833 9.076180 20 C 5.642531 7.870047 2.463341 5.387569 6.872748 21 C 6.527425 8.778831 3.726375 4.831189 7.719748 22 C 7.234853 9.490203 4.871087 3.508651 8.321154 23 C 7.159112 9.373727 5.079666 2.595319 8.150686 24 C 6.359647 8.525488 4.247571 3.509444 7.348845 25 C 5.550301 7.734632 2.868481 4.832198 6.669458 26 C 3.995099 4.276493 4.420971 11.309313 4.591544 27 C 4.335654 4.331435 5.188104 11.483621 4.667060 28 C 5.398010 4.862091 6.539158 12.798305 5.478986 29 C 6.091901 5.321137 7.209243 13.882988 6.157102 30 C 5.855360 5.272547 6.682127 13.748345 6.099767 31 C 4.875384 4.768929 5.351378 12.526736 5.365731 32 H 2.099235 2.151324 6.390801 9.632376 1.080820 33 H 3.231586 2.148644 6.123187 12.218087 3.147742 34 H 3.263753 5.011385 1.927917 8.129958 4.385481 35 H 5.106348 6.101850 3.316479 10.930925 6.141944 36 H 6.952745 8.968124 3.347860 7.718593 8.260031 37 H 6.892816 9.098990 4.065840 5.634810 8.110581 38 H 8.053334 10.292664 5.827957 3.491057 9.109701 39 H 6.620948 8.673239 4.887708 3.492422 7.487783 40 H 5.162670 7.231814 2.525359 5.645776 6.252258 41 H 4.127849 4.409256 4.938492 10.682859 4.473053 42 H 7.028108 6.028168 8.283962 14.885568 6.965092 43 H 6.654315 5.950636 7.440748 14.657832 6.873447 44 H 3.262288 3.969300 4.037445 10.875620 4.124853 45 H 2.521470 4.195861 2.737055 9.113884 3.755326 46 H 5.644592 6.908211 3.002459 9.652096 6.641923 47 H 6.655886 7.875126 3.486387 10.576168 7.731836 48 H 6.075509 6.861262 4.184970 11.332013 6.939533 11 12 13 14 15 11 C 0.000000 12 C 2.522803 0.000000 13 C 3.345167 1.553523 0.000000 14 C 4.760495 2.549349 1.563871 0.000000 15 C 5.838674 3.921401 2.560332 1.535532 0.000000 16 C 5.442617 2.967994 2.521276 1.506457 2.487442 17 C 7.220350 4.774770 4.810358 3.917135 4.683972 18 C 6.667074 4.355092 4.256472 3.668965 4.359772 19 C 10.327378 8.891830 8.889446 8.909646 9.277415 20 C 7.370443 5.318491 5.261475 4.931493 5.495253 21 C 8.339347 6.338503 6.492211 6.137658 6.787216 22 C 9.209825 7.410109 7.554306 7.334143 7.902657 23 C 9.212764 7.603514 7.588108 7.528312 7.942780 24 C 8.345266 6.779619 6.570027 6.589316 6.879458 25 C 7.381321 5.594345 5.322398 5.229911 5.568361 26 C 3.217913 2.512339 1.526226 2.538073 3.003778 27 C 3.603765 3.567542 2.533106 3.629288 3.682653 28 C 4.236083 4.702377 3.806443 4.778996 4.685378 29 C 4.539914 5.064237 4.350981 5.133729 5.126518 30 C 4.234113 4.383369 3.849085 4.427550 4.659245 31 C 3.577017 3.107860 2.563017 3.125035 3.625433 32 H 3.131771 4.461385 5.201110 6.635911 7.615483 33 H 1.080482 2.855163 3.537399 4.812990 5.837401 34 H 4.370847 2.654363 1.924528 2.489140 3.077193 35 H 4.873827 2.750268 2.166495 1.092126 2.154599 36 H 8.144478 5.732807 5.869384 4.953813 5.683868 37 H 8.577992 6.487841 6.781415 6.303586 7.067158 38 H 10.037738 8.262510 8.510740 8.263581 8.883088 39 H 8.598418 7.242828 6.914747 7.064602 7.216612 40 H 6.848506 5.128685 4.619344 4.608378 4.789690 41 H 3.909291 3.807409 2.725256 3.871239 3.833529 42 H 5.363514 6.108824 5.433834 6.185401 6.094404 43 H 4.889788 5.066439 4.698345 5.102069 5.372259 44 H 2.734605 1.090405 2.190295 2.808549 4.227403 45 H 3.309278 1.090326 2.180553 2.761494 4.198329 46 H 6.021636 4.220202 2.781532 2.169427 1.092027 47 H 6.795265 4.715569 3.511029 2.171650 1.092360 48 H 5.800408 4.242597 2.824991 2.173973 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431359 0.000000 18 C 2.226587 1.365993 0.000000 19 C 7.735042 6.613834 5.702350 0.000000 20 C 3.596587 2.537562 1.474696 4.227736 0.000000 21 C 4.717011 3.034860 2.503572 3.719653 1.400222 22 C 5.972978 4.411701 3.775490 2.453599 2.420876 23 C 6.316539 5.202843 4.266871 1.435486 2.792250 24 C 5.538442 4.939349 3.764789 2.453884 2.420969 25 C 4.155808 3.756648 2.486842 3.720240 1.399824 26 C 3.866643 6.243162 5.748896 10.259901 6.750113 27 C 4.882371 7.241261 6.555678 10.500009 7.365067 28 C 6.138019 8.535048 7.909692 11.836019 8.746609 29 C 6.585664 8.991293 8.551675 12.881185 9.539908 30 C 5.874012 8.213745 7.955391 12.695058 9.080211 31 C 4.527605 6.847933 6.598208 11.452079 7.747500 32 H 6.810147 8.017858 7.115239 8.890430 7.194186 33 H 5.697913 7.609774 7.193074 11.232998 8.048679 34 H 2.454425 4.196825 3.177054 7.072828 3.773564 35 H 2.119983 4.267099 4.329035 9.790225 5.699044 36 H 3.489776 1.079772 2.208709 6.611450 2.940023 37 H 4.823001 2.753646 2.729233 4.584800 2.161100 38 H 6.859657 5.077266 4.648690 2.675268 3.403699 39 H 6.179893 5.875714 4.633394 2.675720 3.403950 40 H 3.778463 4.022977 2.686428 4.593752 2.150863 41 H 4.904400 7.144112 6.284449 9.742336 6.906795 42 H 7.650865 10.059102 9.629529 13.899912 10.611832 43 H 6.517474 8.772540 8.654678 13.586556 9.854563 44 H 3.357110 5.096430 4.951862 9.788507 6.059957 45 H 2.578900 3.930282 3.508627 8.030362 4.423150 46 H 2.771845 4.806153 4.202799 8.591034 5.103299 47 H 2.697295 4.500846 4.416516 9.468264 5.611466 48 H 3.440270 5.716403 5.412618 10.250148 6.538710 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407652 1.399668 0.000000 24 C 2.789102 2.426564 1.399110 0.000000 25 C 2.414301 2.789090 2.407627 1.386126 0.000000 26 C 8.006401 9.043121 8.999009 7.905687 6.703350 27 C 8.679895 9.582364 9.339173 8.133379 7.057990 28 C 10.063099 10.965714 10.699804 9.473896 8.422872 29 C 10.818902 11.821203 11.682198 10.511779 9.379265 30 C 10.293999 11.396804 11.420365 10.344051 9.121966 31 C 8.937418 10.064616 10.148291 9.122570 7.868123 32 H 7.952090 8.385339 8.109541 7.360893 6.872978 33 H 9.046390 10.004323 10.065860 9.180423 8.133222 34 H 5.092873 5.979362 5.819216 4.709991 3.527807 35 H 6.793352 8.061469 8.385824 7.534717 6.162431 36 H 2.942623 4.261950 5.272411 5.281397 4.281234 37 H 1.084410 2.133406 3.385706 3.873275 3.401891 38 H 2.146901 1.083865 2.157471 3.408313 3.872929 39 H 3.873070 3.408414 2.156892 1.083976 2.147663 40 H 3.395582 3.872641 3.390812 2.142496 1.083568 41 H 8.240317 9.027860 8.652723 7.394191 6.420637 42 H 11.896922 12.888092 12.721102 11.531048 10.420442 43 H 11.021315 12.176292 12.283242 11.253296 9.998479 44 H 6.997430 8.149742 8.470028 7.717880 6.493687 45 H 5.341631 6.429251 6.724927 6.024374 4.851416 46 H 6.462011 7.449145 7.319593 6.159882 4.928419 47 H 6.816745 7.974264 8.117226 7.144728 5.828412 48 H 7.844282 8.946460 8.938458 7.825071 6.542955 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405807 1.385332 0.000000 29 C 2.825157 2.428888 1.384966 0.000000 30 C 2.443011 2.785997 2.380804 1.390399 0.000000 31 C 1.394877 2.378967 2.720545 2.394032 1.384302 32 H 5.562110 5.495711 6.274499 7.042448 7.095371 33 H 3.047492 3.538640 3.913583 3.897159 3.445873 34 H 3.196837 3.609112 4.993490 5.876991 5.635029 35 H 2.758225 4.039959 4.998464 5.055380 4.099153 36 H 7.296790 8.316437 9.605178 10.031027 9.208985 37 H 8.304937 9.119108 10.487891 11.129288 10.480066 38 H 10.014470 10.598515 11.982734 12.808080 12.337956 39 H 8.132862 8.176157 9.463687 10.594405 10.568278 40 H 5.898863 6.138724 7.481904 8.487232 8.320966 41 H 2.145981 1.081641 2.146062 3.402933 3.867532 42 H 3.908136 3.404806 2.147600 1.083163 2.162297 43 H 3.410099 3.868895 3.377367 2.162272 1.083392 44 H 2.751895 3.991882 4.927315 4.986506 4.058005 45 H 3.461339 4.469307 5.690206 6.121541 5.430698 46 H 3.332423 3.678573 4.770924 5.476355 5.248528 47 H 4.010498 4.743363 5.667190 5.990411 5.426038 48 H 2.669124 3.206263 3.957137 4.271415 3.876190 31 32 33 34 35 31 C 0.000000 32 H 6.402925 0.000000 33 H 2.984196 4.162598 0.000000 34 H 4.434879 5.021327 4.935879 0.000000 35 H 2.823560 7.125727 4.719445 3.491798 0.000000 36 H 7.845543 8.831605 8.538959 5.236996 5.212184 37 H 9.101374 8.410016 9.218771 5.623405 6.806214 38 H 10.991151 9.131742 10.836462 7.000106 8.928294 39 H 9.423210 7.408799 9.459920 4.996399 8.072270 40 H 7.125104 6.520408 7.560333 2.753079 5.623778 41 H 3.366997 5.156504 4.120474 3.169362 4.522518 42 H 3.386810 7.801383 4.659291 6.930373 6.062701 43 H 2.135568 7.888120 3.963377 6.556592 4.571795 44 H 2.820816 5.160769 2.697745 3.633317 2.563482 45 H 4.113509 4.604416 3.797404 2.539484 3.069769 46 H 4.259105 7.388722 6.177841 2.649068 3.061403 47 H 4.433173 8.585845 6.758219 3.890485 2.512833 48 H 3.077337 7.834288 5.640014 3.744026 2.474053 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726948 2.457470 0.000000 39 H 6.291787 4.957209 4.303235 0.000000 40 H 4.747391 4.297991 4.956488 2.472227 0.000000 41 H 8.219849 8.791044 10.066319 7.334465 5.456660 42 H 11.094947 12.212362 13.879470 11.572929 9.508714 43 H 9.718703 11.123656 13.085660 11.529946 9.239038 44 H 5.986587 7.000883 8.946060 8.242461 6.075891 45 H 4.835849 5.447228 7.241360 6.598953 4.560907 46 H 5.817015 6.899507 8.476114 6.381171 4.041043 47 H 5.392792 7.007196 8.908115 7.555820 5.157636 48 H 6.714186 8.125935 9.936974 8.086222 5.700547 41 42 43 44 45 41 H 0.000000 42 H 4.287862 0.000000 43 H 4.950514 2.518689 0.000000 44 H 4.474641 5.983448 4.537842 0.000000 45 H 4.538685 7.176714 6.087076 1.772018 0.000000 46 H 3.518254 6.436255 6.082963 4.762221 4.410898 47 H 4.912258 6.909910 6.006477 4.907803 4.852595 48 H 3.564276 5.172658 4.574386 4.424584 4.756072 46 47 48 46 H 0.000000 47 H 1.776013 0.000000 48 H 1.774562 1.771204 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319485 0.0729774 0.0655430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4867168013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4442608668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000024 0.000044 -0.000020 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3667 3559. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2908 1512. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680108 A.U. after 6 cycles NFock= 6 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 -0.000000597 0.000006007 0.000000338 2 9 0.000001582 -0.000003773 -0.000003749 3 9 -0.000008210 0.000006288 0.000006885 4 8 -0.000029605 0.000000636 0.000001734 5 7 0.000055041 0.000004539 0.000000910 6 7 -0.000031773 -0.000002210 0.000028571 7 7 -0.000002644 0.000027812 -0.000021110 8 7 0.000017822 -0.000008616 0.000015158 9 7 -0.000001517 -0.000001298 -0.000010298 10 6 -0.000010870 -0.000038045 -0.000009901 11 6 0.000000846 0.000011436 0.000005958 12 6 -0.000004304 0.000019559 0.000008053 13 6 0.000000153 -0.000020690 -0.000009911 14 6 -0.000001091 -0.000013143 0.000004632 15 6 0.000012603 0.000016223 -0.000005825 16 6 -0.000003400 0.000009094 0.000008220 17 6 0.000005182 -0.000008406 0.000008496 18 6 -0.000003747 0.000013691 -0.000014682 19 6 -0.000010958 -0.000005201 0.000008478 20 6 -0.000005608 -0.000005244 -0.000000543 21 6 -0.000005196 -0.000000544 -0.000000639 22 6 0.000010728 -0.000006053 0.000002046 23 6 0.000002453 0.000003312 -0.000004800 24 6 0.000004069 0.000003636 0.000004552 25 6 -0.000005397 -0.000005320 -0.000006771 26 6 0.000001510 0.000001425 0.000000077 27 6 -0.000000166 -0.000005615 -0.000004703 28 6 0.000002100 -0.000011346 -0.000001641 29 6 0.000002253 0.000000099 0.000003144 30 6 0.000006777 0.000004275 0.000007845 31 6 -0.000006499 0.000000067 -0.000000498 32 1 0.000001667 0.000000433 -0.000002897 33 1 0.000003773 0.000002617 0.000001217 34 1 0.000008786 0.000002100 -0.000004125 35 1 -0.000005292 0.000003753 -0.000006189 36 1 0.000000204 0.000001349 0.000002340 37 1 -0.000000375 0.000002099 -0.000002724 38 1 0.000002003 0.000000796 0.000001258 39 1 0.000001307 -0.000004078 -0.000005509 40 1 0.000000176 0.000001295 -0.000001007 41 1 -0.000004671 0.000000606 -0.000004440 42 1 -0.000004273 0.000001248 0.000001249 43 1 0.000000835 0.000001050 -0.000000588 44 1 0.000006657 -0.000010153 0.000001262 45 1 0.000007306 -0.000003434 -0.000000306 46 1 -0.000006128 0.000002651 0.000001832 47 1 -0.000002234 0.000001993 0.000001463 48 1 -0.000001277 0.000003078 -0.000002865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055041 RMS 0.000009805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000026728 RMS 0.000006530 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= 2.63D-08 DEPred=-3.88D-09 R=-6.78D+00 Trust test=-6.78D+00 RLast= 1.25D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00159 0.00213 0.00317 0.00378 0.00499 Eigenvalues --- 0.00563 0.00735 0.00811 0.01153 0.01252 Eigenvalues --- 0.01427 0.01451 0.01571 0.01629 0.01782 Eigenvalues --- 0.01816 0.01915 0.02022 0.02042 0.02086 Eigenvalues --- 0.02134 0.02159 0.02169 0.02231 0.02289 Eigenvalues --- 0.02401 0.02441 0.02492 0.02534 0.02638 Eigenvalues --- 0.03269 0.03302 0.03462 0.03623 0.04148 Eigenvalues --- 0.04510 0.04713 0.04742 0.05240 0.05311 Eigenvalues --- 0.05533 0.05554 0.06139 0.06372 0.07071 Eigenvalues --- 0.07312 0.07584 0.08009 0.08494 0.10376 Eigenvalues --- 0.11142 0.11416 0.12762 0.12785 0.13593 Eigenvalues --- 0.14273 0.14469 0.14622 0.14770 0.14871 Eigenvalues --- 0.15142 0.15304 0.15475 0.15629 0.15871 Eigenvalues --- 0.16474 0.17291 0.17998 0.18205 0.18906 Eigenvalues --- 0.19293 0.20019 0.20406 0.20773 0.21732 Eigenvalues --- 0.21922 0.22032 0.22395 0.22537 0.23065 Eigenvalues --- 0.23350 0.23803 0.24367 0.25205 0.26468 Eigenvalues --- 0.27524 0.27874 0.28341 0.29306 0.29687 Eigenvalues --- 0.29749 0.30384 0.31106 0.32398 0.33089 Eigenvalues --- 0.33773 0.34086 0.34160 0.34265 0.34631 Eigenvalues --- 0.34781 0.35009 0.35265 0.35452 0.35596 Eigenvalues --- 0.35678 0.35973 0.36073 0.36243 0.36471 Eigenvalues --- 0.36629 0.37307 0.37833 0.38360 0.39440 Eigenvalues --- 0.40128 0.40868 0.41517 0.42383 0.42663 Eigenvalues --- 0.42996 0.44335 0.45153 0.45393 0.46525 Eigenvalues --- 0.46986 0.47331 0.48123 0.49044 0.49168 Eigenvalues --- 0.50154 0.50482 0.52250 0.52604 0.58450 Eigenvalues --- 0.62756 0.64188 1.25639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 259 258 257 256 255 RFO step: Lambda=-2.21812894D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.03183 0.26435 0.01051 0.60153 0.09178 Iteration 1 RMS(Cart)= 0.00019751 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 3.27561 0.00000 -0.00002 0.00001 -0.00001 3.27560 R2 3.24667 0.00000 0.00002 0.00000 0.00002 3.24668 R3 2.56005 0.00000 -0.00001 0.00000 -0.00001 2.56004 R4 2.54120 -0.00001 -0.00003 0.00001 -0.00002 2.54118 R5 2.65385 -0.00002 -0.00006 0.00000 -0.00006 2.65380 R6 1.84094 -0.00001 -0.00002 0.00000 -0.00002 1.84092 R7 2.55559 -0.00003 -0.00005 0.00000 -0.00005 2.55554 R8 2.54029 0.00001 0.00001 0.00000 0.00000 2.54030 R9 2.73543 0.00001 0.00002 0.00000 0.00002 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56892 0.00002 0.00006 0.00000 0.00006 2.56897 R12 2.49708 -0.00001 -0.00001 0.00001 0.00000 2.49708 R13 2.46208 0.00001 0.00003 0.00000 0.00003 2.46211 R14 2.60718 -0.00001 -0.00003 -0.00001 -0.00004 2.60714 R15 2.19177 -0.00001 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04182 0.00000 -0.00001 0.00000 0.00000 2.04181 R18 2.93573 0.00002 0.00008 -0.00001 0.00007 2.93580 R19 2.06057 -0.00001 -0.00003 0.00000 -0.00003 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95529 -0.00002 -0.00003 0.00001 -0.00002 2.95527 R22 2.88415 0.00000 -0.00001 -0.00001 -0.00001 2.88414 R23 2.90173 -0.00001 -0.00003 0.00000 -0.00003 2.90170 R24 2.84679 0.00001 0.00001 0.00001 0.00002 2.84681 R25 2.06382 0.00001 0.00001 0.00000 0.00002 2.06384 R26 2.06363 0.00000 -0.00001 0.00000 -0.00001 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 -0.00001 0.00000 -0.00001 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78677 -0.00001 -0.00001 0.00000 -0.00001 2.78676 R32 2.71268 -0.00001 -0.00002 0.00001 -0.00001 2.71266 R33 2.64604 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61839 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64499 -0.00001 -0.00001 0.00000 -0.00001 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00001 0.00000 0.00001 2.61940 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 -0.00001 -0.00001 2.63593 R45 2.61790 -0.00001 -0.00001 -0.00001 -0.00002 2.61788 R46 2.04401 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61721 0.00000 -0.00001 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 -0.00001 -0.00001 0.00000 -0.00001 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00001 0.00000 0.00000 1.56327 A2 1.86085 0.00001 0.00009 0.00000 0.00009 1.86093 A3 1.91274 0.00002 0.00006 0.00000 0.00006 1.91280 A4 2.11276 -0.00003 -0.00008 -0.00001 -0.00009 2.11267 A5 2.25579 0.00000 0.00003 0.00001 0.00004 2.25582 A6 1.78834 -0.00002 -0.00005 0.00001 -0.00005 1.78829 A7 1.78573 -0.00002 -0.00004 0.00001 -0.00004 1.78569 A8 1.95778 -0.00001 -0.00003 0.00000 -0.00003 1.95774 A9 2.00899 0.00002 0.00005 -0.00001 0.00004 2.00903 A10 2.12271 -0.00001 0.00001 0.00000 0.00002 2.12273 A11 2.15146 -0.00001 -0.00006 0.00000 -0.00006 2.15140 A12 1.92896 0.00000 -0.00001 0.00000 -0.00001 1.92895 A13 2.14435 0.00000 0.00001 0.00001 0.00001 2.14436 A14 2.20985 0.00000 0.00000 -0.00001 0.00000 2.20985 A15 1.95444 0.00002 0.00008 -0.00001 0.00007 1.95451 A16 1.90085 0.00000 0.00003 0.00003 0.00006 1.90091 A17 1.86008 -0.00001 -0.00002 -0.00002 -0.00004 1.86003 A18 1.93127 -0.00001 -0.00006 0.00001 -0.00004 1.93122 A19 1.91795 -0.00001 -0.00007 -0.00001 -0.00008 1.91787 A20 1.89713 0.00001 0.00005 0.00000 0.00005 1.89718 A21 1.91364 0.00000 0.00004 -0.00001 0.00002 1.91367 A22 1.92948 0.00000 -0.00005 0.00000 -0.00005 1.92944 A23 1.86955 0.00000 -0.00002 0.00000 -0.00003 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00001 1.91509 A25 1.90803 0.00001 0.00001 0.00001 0.00002 1.90805 A26 1.92747 0.00000 0.00003 0.00000 0.00003 1.92750 A27 1.94415 -0.00002 -0.00013 0.00000 -0.00012 1.94403 A28 1.92669 -0.00001 -0.00002 -0.00001 -0.00003 1.92666 A29 1.88486 0.00001 0.00004 0.00000 0.00004 1.88490 A30 1.91475 0.00002 0.00009 0.00001 0.00011 1.91486 A31 1.90233 0.00000 -0.00003 0.00000 -0.00003 1.90230 A32 1.88987 0.00000 0.00005 -0.00001 0.00004 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 -0.00001 0.00000 -0.00001 1.92873 A36 1.89874 0.00000 -0.00001 0.00000 -0.00001 1.89873 A37 1.89657 0.00000 0.00002 0.00000 0.00002 1.89658 A38 1.89088 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00001 0.00000 0.00001 1.98474 A40 2.14618 0.00000 -0.00002 0.00001 -0.00001 2.14617 A41 2.15217 0.00000 0.00001 -0.00001 0.00000 2.15218 A42 1.92599 0.00000 -0.00003 0.00000 -0.00003 1.92596 A43 2.10981 0.00000 0.00001 0.00001 0.00002 2.10983 A44 2.24717 0.00000 0.00002 -0.00001 0.00001 2.24718 A45 1.99289 0.00001 0.00004 0.00001 0.00005 1.99294 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20849 -0.00001 -0.00004 0.00000 -0.00004 2.20845 A48 2.11341 0.00000 -0.00002 0.00000 -0.00001 2.11340 A49 2.09044 0.00000 0.00000 -0.00001 -0.00001 2.09043 A50 2.07934 0.00000 0.00002 0.00000 0.00002 2.07936 A51 2.10634 0.00000 -0.00001 0.00000 -0.00001 2.10633 A52 2.10025 0.00000 -0.00003 0.00000 -0.00003 2.10022 A53 2.07645 0.00000 0.00004 0.00000 0.00004 2.07649 A54 2.08800 0.00000 -0.00001 0.00000 -0.00001 2.08799 A55 2.09930 0.00000 0.00001 0.00000 0.00001 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09188 -0.00001 -0.00003 0.00000 -0.00003 2.09185 A58 2.09296 0.00000 0.00001 0.00000 0.00001 2.09297 A59 2.09833 0.00000 0.00002 0.00000 0.00002 2.09836 A60 2.08800 0.00000 -0.00001 0.00000 -0.00001 2.08798 A61 2.09556 0.00000 0.00002 0.00000 0.00002 2.09559 A62 2.09962 0.00000 -0.00001 0.00000 -0.00001 2.09961 A63 2.10631 0.00000 -0.00001 0.00000 -0.00001 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09165 0.00000 0.00001 0.00000 0.00001 2.09166 A66 2.09918 -0.00001 -0.00001 0.00000 -0.00001 2.09917 A67 2.13978 0.00001 0.00000 0.00000 0.00000 2.13979 A68 2.04380 0.00000 0.00001 0.00000 0.00001 2.04381 A69 2.09305 0.00000 0.00001 0.00000 0.00000 2.09305 A70 2.08876 0.00000 0.00001 0.00000 0.00001 2.08878 A71 2.10137 0.00000 -0.00002 0.00000 -0.00002 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00001 -0.00001 0.00001 2.07601 A74 2.13817 0.00000 -0.00001 0.00000 -0.00001 2.13816 A75 2.06208 0.00000 0.00001 -0.00001 0.00000 2.06208 A76 2.10237 0.00000 0.00003 0.00000 0.00003 2.10240 A77 2.11874 0.00000 -0.00004 0.00000 -0.00003 2.11871 A78 2.08159 0.00000 0.00001 0.00000 0.00001 2.08160 A79 2.11837 0.00000 -0.00003 0.00000 -0.00002 2.11835 A80 2.08322 0.00000 0.00002 0.00000 0.00001 2.08323 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05164 0.00000 0.00002 0.00000 0.00001 2.05165 A83 2.14769 0.00000 -0.00002 0.00000 -0.00002 2.14767 A84 3.14128 0.00001 0.00011 0.00001 0.00012 3.14140 A85 3.14198 0.00000 0.00000 0.00002 0.00002 3.14200 D1 0.00025 0.00000 -0.00002 -0.00001 -0.00003 0.00022 D2 3.12772 0.00000 -0.00005 0.00001 -0.00004 3.12768 D3 0.00805 0.00000 0.00003 0.00000 0.00004 0.00808 D4 -3.11298 0.00000 -0.00001 0.00000 -0.00001 -3.11299 D5 1.26227 -0.00001 -0.00025 0.00000 -0.00026 1.26201 D6 -0.85135 0.00000 -0.00025 0.00000 -0.00025 -0.85161 D7 -2.95227 0.00000 -0.00024 -0.00001 -0.00024 -2.95251 D8 0.00535 -0.00001 -0.00019 -0.00002 -0.00020 0.00514 D9 3.08658 -0.00001 -0.00007 0.00002 -0.00006 3.08653 D10 -0.00634 0.00001 0.00013 0.00001 0.00014 -0.00620 D11 -3.14054 0.00000 0.00011 0.00000 0.00011 -3.14043 D12 -3.08115 0.00000 0.00001 -0.00003 -0.00002 -3.08117 D13 0.06783 0.00000 -0.00001 -0.00004 -0.00005 0.06778 D14 -1.58425 0.00000 0.00023 -0.00006 0.00018 -1.58407 D15 2.55729 0.00000 0.00023 -0.00009 0.00015 2.55743 D16 0.51354 0.00000 0.00018 -0.00009 0.00009 0.51362 D17 1.48390 0.00001 0.00037 -0.00002 0.00035 1.48425 D18 -0.65775 0.00000 0.00037 -0.00005 0.00032 -0.65743 D19 -2.70150 0.00000 0.00031 -0.00005 0.00026 -2.70124 D20 -0.00283 0.00001 0.00018 0.00002 0.00021 -0.00262 D21 3.13198 0.00000 0.00003 0.00000 0.00003 3.13200 D22 -0.00079 -0.00001 -0.00011 -0.00002 -0.00013 -0.00092 D23 -3.13547 0.00000 0.00005 0.00000 0.00006 -3.13542 D24 0.00423 0.00000 -0.00002 0.00001 -0.00001 0.00422 D25 3.13810 0.00000 0.00000 0.00002 0.00002 3.13812 D26 -0.00850 0.00000 0.00000 0.00001 0.00001 -0.00849 D27 -3.13591 0.00000 0.00003 -0.00001 0.00002 -3.13588 D28 0.01511 0.00000 0.00003 -0.00001 0.00002 0.01513 D29 -3.13634 0.00000 -0.00001 -0.00001 -0.00002 -3.13636 D30 0.95108 0.00000 0.00014 -0.00003 0.00012 0.95119 D31 3.07337 0.00000 0.00011 -0.00003 0.00008 3.07345 D32 -1.09358 0.00000 0.00015 -0.00002 0.00013 -1.09346 D33 3.07536 0.00001 0.00019 0.00001 0.00020 3.07556 D34 -1.08553 0.00000 0.00016 0.00001 0.00016 -1.08537 D35 1.03070 0.00000 0.00020 0.00002 0.00021 1.03091 D36 -1.11262 0.00000 0.00017 0.00001 0.00018 -1.11244 D37 1.00967 0.00000 0.00014 0.00001 0.00014 1.00982 D38 3.12591 0.00000 0.00018 0.00002 0.00019 3.12610 D39 -1.04171 0.00000 0.00001 0.00000 0.00001 -1.04169 D40 1.09004 0.00000 0.00003 0.00001 0.00005 1.09008 D41 -3.13010 0.00000 0.00010 0.00000 0.00010 -3.13000 D42 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D43 -1.02274 0.00000 0.00002 0.00003 0.00005 -1.02269 D44 1.04031 0.00001 0.00009 0.00001 0.00010 1.04041 D45 1.02421 -0.00001 -0.00003 0.00000 -0.00003 1.02418 D46 -3.12723 0.00000 -0.00001 0.00001 0.00000 -3.12723 D47 -1.06418 0.00000 0.00006 0.00000 0.00006 -1.06413 D48 -0.02907 0.00000 0.00004 -0.00005 -0.00001 -0.02908 D49 -3.13861 0.00000 0.00002 -0.00004 -0.00002 -3.13862 D50 2.04321 0.00000 0.00007 -0.00006 0.00001 2.04322 D51 -1.06632 0.00000 0.00006 -0.00005 0.00000 -1.06632 D52 -2.13127 0.00000 0.00010 -0.00005 0.00005 -2.13122 D53 1.04239 0.00000 0.00008 -0.00004 0.00004 1.04243 D54 1.00661 0.00000 0.00014 0.00003 0.00017 1.00677 D55 3.10317 0.00000 0.00012 0.00003 0.00015 3.10332 D56 -1.08937 0.00000 0.00012 0.00003 0.00015 -1.08922 D57 -1.13202 0.00001 0.00018 0.00003 0.00021 -1.13181 D58 0.96454 0.00000 0.00017 0.00003 0.00020 0.96474 D59 3.05519 0.00001 0.00016 0.00004 0.00020 3.05539 D60 3.08461 0.00000 0.00009 0.00003 0.00012 3.08473 D61 -1.10201 0.00000 0.00007 0.00003 0.00011 -1.10190 D62 0.98864 0.00000 0.00007 0.00004 0.00010 0.98874 D63 2.36963 0.00001 0.00007 -0.00008 -0.00001 2.36962 D64 -0.78744 0.00001 0.00004 -0.00006 -0.00002 -0.78746 D65 -1.76460 -0.00001 -0.00003 -0.00007 -0.00011 -1.76471 D66 1.36151 -0.00001 -0.00006 -0.00006 -0.00012 1.36139 D67 0.30965 0.00000 0.00001 -0.00007 -0.00006 0.30959 D68 -2.84742 0.00000 -0.00002 -0.00006 -0.00007 -2.84750 D69 -0.01462 0.00000 -0.00004 0.00000 -0.00004 -0.01466 D70 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D71 3.10435 0.00000 0.00001 0.00000 0.00001 3.10436 D72 -0.02654 0.00000 0.00005 0.00000 0.00005 -0.02649 D73 2.83219 0.00000 -0.00012 -0.00001 -0.00013 2.83206 D74 -0.30732 0.00000 -0.00005 0.00001 -0.00005 -0.30737 D75 -0.32059 0.00000 -0.00016 -0.00001 -0.00017 -0.32077 D76 2.82308 0.00000 -0.00010 0.00001 -0.00009 2.82299 D77 3.13240 0.00000 0.00004 0.00002 0.00005 3.13246 D78 -0.02778 0.00000 -0.00001 0.00003 0.00002 -0.02776 D79 -0.01126 0.00000 -0.00003 0.00000 -0.00003 -0.01129 D80 3.11174 0.00000 -0.00007 0.00000 -0.00007 3.11168 D81 -3.13603 0.00000 -0.00005 -0.00002 -0.00007 -3.13610 D82 -0.00093 0.00000 0.00001 -0.00001 0.00000 -0.00093 D83 0.00760 0.00000 0.00001 0.00000 0.00002 0.00762 D84 -3.14048 0.00000 0.00007 0.00001 0.00008 -3.14040 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 -0.00003 0.00001 -0.00002 3.13918 D87 -3.11597 0.00000 0.00003 0.00000 0.00003 -3.11594 D88 0.01596 0.00000 0.00001 0.00000 0.00001 0.01597 D89 3.13791 0.00000 0.00018 0.00000 0.00018 3.13809 D90 0.00042 0.00000 0.00006 0.00000 0.00006 0.00048 D91 0.00597 0.00000 0.00020 -0.00001 0.00019 0.00617 D92 -3.13152 0.00000 0.00008 -0.00001 0.00008 -3.13144 D93 -3.14151 0.00000 -0.00019 0.00000 -0.00019 3.14148 D94 0.00312 0.00000 -0.00013 0.00001 -0.00012 0.00300 D95 -0.00402 0.00000 -0.00007 0.00000 -0.00007 -0.00410 D96 3.14061 0.00000 -0.00001 0.00001 0.00000 3.14061 D97 -0.00005 0.00000 0.00003 0.00000 0.00004 -0.00001 D98 -3.13513 0.00000 -0.00002 -0.00001 -0.00003 -3.13516 D99 3.13850 0.00000 -0.00003 -0.00001 -0.00004 3.13846 D100 0.00342 0.00000 -0.00009 -0.00002 -0.00011 0.00331 D101 -3.10966 0.00000 0.00010 0.00001 0.00011 -3.10955 D102 0.02698 0.00000 0.00006 0.00001 0.00007 0.02705 D103 0.00159 0.00000 0.00011 0.00001 0.00012 0.00171 D104 3.13823 0.00000 0.00007 0.00000 0.00008 3.13831 D105 -0.02214 0.00000 -0.00015 0.00000 -0.00015 -0.02230 D106 3.10873 0.00000 -0.00015 -0.00002 -0.00017 3.10857 D107 -3.13263 0.00000 -0.00017 0.00001 -0.00016 -3.13279 D108 -0.00175 0.00000 -0.00016 -0.00001 -0.00018 -0.00193 D109 3.13936 0.00000 -0.00010 -0.00001 -0.00011 3.13925 D110 -0.00037 0.00000 -0.00001 0.00000 -0.00001 -0.00037 D111 0.00275 0.00000 -0.00006 -0.00001 -0.00007 0.00268 D112 -3.13697 0.00000 0.00003 0.00001 0.00004 -3.13694 D113 -3.14051 0.00000 0.00004 0.00001 0.00005 -3.14046 D114 0.00045 0.00000 0.00007 0.00001 0.00008 0.00053 D115 -0.00079 0.00000 -0.00005 -0.00001 -0.00006 -0.00085 D116 3.14017 0.00000 -0.00002 -0.00001 -0.00003 3.14014 D117 0.00066 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14109 0.00000 0.00007 0.00000 0.00008 3.14116 D119 -3.14030 0.00000 -0.00003 0.00000 -0.00003 -3.14032 D120 0.00013 0.00000 0.00004 0.00001 0.00005 0.00017 D121 3.13169 0.00000 0.00011 -0.00001 0.00010 3.13179 D122 0.00063 0.00000 0.00011 0.00001 0.00012 0.00075 D123 -0.00876 0.00000 0.00004 -0.00001 0.00003 -0.00873 D124 -3.13982 0.00000 0.00004 0.00001 0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001059 0.000006 NO RMS Displacement 0.000198 0.000004 NO Predicted change in Energy=-3.009987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992881 7.927241 6.676612 2 9 0 -2.008222 10.811962 2.835792 3 9 0 2.410639 9.471196 -0.001274 4 8 0 1.072968 8.393573 4.469778 5 7 0 1.117575 11.168645 5.085053 6 7 0 2.150456 10.905431 5.917327 7 7 0 2.702106 12.547882 4.464196 8 7 0 -0.511193 7.358225 6.486005 9 7 0 3.789620 4.282788 11.979350 10 6 0 3.071533 11.757047 5.506399 11 6 0 1.466707 12.143137 4.227424 12 6 0 -0.104985 10.395906 5.144847 13 6 0 -0.064654 9.168950 4.192744 14 6 0 -1.365132 8.319003 4.371656 15 6 0 -1.373265 7.103723 3.433130 16 6 0 -1.499134 7.858974 5.799892 17 6 0 -2.209198 7.235597 8.040149 18 6 0 -0.890807 7.007280 7.765120 19 6 0 2.997909 4.745139 11.268975 20 6 0 0.109864 6.429483 8.681373 21 6 0 -0.108329 6.399029 10.064154 22 6 0 0.832865 5.844360 10.916438 23 6 0 2.017671 5.317014 10.389945 24 6 0 2.251545 5.349813 9.010910 25 6 0 1.300912 5.903301 8.167522 26 6 0 0.061704 9.652645 2.750727 27 6 0 1.187189 9.326285 1.996227 28 6 0 1.312087 9.800861 0.700735 29 6 0 0.351357 10.601330 0.105443 30 6 0 -0.777141 10.933119 0.846799 31 6 0 -0.900397 10.457873 2.141104 32 1 0 4.041873 11.814041 5.979013 33 1 0 0.798913 12.522177 3.467280 34 1 0 0.906310 7.948042 5.319917 35 1 0 -2.219954 8.956336 4.135339 36 1 0 -2.757679 7.021908 8.945364 37 1 0 -1.011584 6.826168 10.485612 38 1 0 0.658266 5.826237 11.985995 39 1 0 3.170432 4.941490 8.606019 40 1 0 1.475868 5.925077 7.098393 41 1 0 1.960862 8.706609 2.429082 42 1 0 0.483662 10.955170 -0.909708 43 1 0 -1.560771 11.556268 0.432859 44 1 0 -0.945928 11.045311 4.899826 45 1 0 -0.211057 10.061040 6.177040 46 1 0 -0.493695 6.482375 3.614209 47 1 0 -2.269530 6.501854 3.599621 48 1 0 -1.364720 7.426091 2.389542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903373 0.000000 3 F 8.727886 5.419680 0.000000 4 O 4.649593 4.244084 4.789670 0.000000 5 N 5.471345 3.867429 5.515802 2.842812 0.000000 6 N 5.991665 5.176794 6.095454 3.092864 1.352332 7 N 7.660157 5.277529 5.430596 4.462332 2.190547 8 N 2.553211 5.243420 7.422031 2.765264 4.374341 9 N 9.348977 12.643169 13.128462 8.981783 10.103770 10 C 7.267320 5.816291 5.999697 4.047444 2.083675 11 C 6.607589 3.972883 5.090399 3.777962 1.344267 12 C 4.096408 3.021117 5.802242 2.419221 1.447535 13 C 4.035587 2.884141 4.879366 1.404329 2.488506 14 C 2.848837 2.997880 5.891223 2.441212 3.846197 15 C 3.717730 3.809333 5.631872 2.953372 5.045466 16 C 1.733372 4.214878 7.179075 2.944607 4.279262 17 C 1.718070 6.317920 9.539669 4.986088 5.938761 18 C 2.539664 6.326334 8.791320 4.078910 5.341659 19 C 8.191772 11.531967 12.235155 7.952707 9.112517 20 C 3.986148 7.606789 9.483351 4.745815 6.033959 21 C 4.704414 8.679446 10.821102 6.055634 7.003108 22 C 6.078721 9.901802 11.612051 6.936538 7.901526 23 C 6.760751 10.171898 11.197727 6.738402 7.949443 24 C 6.292542 9.279696 9.911133 5.592441 7.110348 25 C 4.975521 7.966974 8.982794 4.463936 6.104021 26 C 5.264987 2.373994 3.622696 2.358613 2.976945 27 C 6.429333 3.622535 2.346878 2.646026 3.597219 28 C 7.599626 4.074954 1.344735 4.030300 4.596837 29 C 7.843147 3.614801 2.351432 4.943918 5.070055 30 C 6.923260 2.342293 3.608100 4.795641 4.648464 31 C 5.599413 1.354713 4.065252 3.684864 3.639265 32 H 8.067319 6.891128 6.626740 4.774075 3.125254 33 H 6.766902 3.347181 4.892547 4.257403 2.133257 34 H 4.128529 4.781988 5.735684 0.974171 3.236059 35 H 2.848601 2.275302 6.230492 3.357363 4.115261 36 H 2.454014 7.228628 10.618515 6.048652 6.864039 37 H 4.432423 8.683293 11.343833 6.556857 7.249583 38 H 6.777510 10.756107 12.651133 7.953409 8.739296 39 H 7.115036 9.725041 9.756076 5.781412 7.442371 40 H 4.914904 7.361406 7.990872 3.628419 5.628226 41 H 6.571797 4.511270 2.587184 2.247396 3.718460 42 H 8.877328 4.500974 2.596280 5.987314 6.031963 43 H 7.362421 2.555052 4.506450 5.765061 5.382072 44 H 4.131507 2.333057 6.145336 3.360446 2.075468 45 H 3.541359 3.867509 6.737416 2.709965 2.045602 46 H 4.208549 4.652424 5.517239 2.615169 5.169208 47 H 3.467396 4.385059 6.609645 3.938027 5.954656 48 H 4.613137 3.475249 4.914447 3.347496 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471067 6.430051 0.000000 9 N 9.126575 11.223725 7.624443 0.000000 10 C 1.320036 1.359443 5.757186 9.913591 0.000000 11 C 2.203452 1.321397 5.648775 11.281549 2.088135 12 C 2.437900 3.601952 3.345327 9.962358 3.474723 13 C 3.300948 4.375595 2.955870 9.968010 4.273126 14 C 4.630125 5.868084 2.474425 10.036907 5.726411 15 C 5.748115 6.878272 3.182450 10.375497 6.760777 16 C 4.755438 6.435866 1.302892 8.885140 6.014326 17 C 6.081171 8.070237 2.305129 7.760296 7.399292 18 C 5.278182 7.382642 1.379639 6.862141 6.585002 19 C 8.204115 10.357380 6.482192 1.159830 9.076318 20 C 5.642524 7.870141 2.463314 5.387537 6.872764 21 C 6.527323 8.778751 3.726326 4.831196 7.719651 22 C 7.234749 9.490137 4.871038 3.508659 8.321059 23 C 7.159075 9.373815 5.079611 2.595310 8.150685 24 C 6.359667 8.525715 4.247539 3.509395 7.348920 25 C 5.550352 7.734884 2.868454 4.832159 6.669559 26 C 3.994961 4.276693 4.420959 11.309297 4.591439 27 C 4.335505 4.331805 5.188051 11.483564 4.666976 28 C 5.397755 4.862295 6.539126 12.798220 5.478752 29 C 6.091570 5.321073 7.209251 13.882913 6.156734 30 C 5.855070 5.272398 6.682159 13.748305 6.099428 31 C 4.875230 4.768955 5.351398 12.526732 5.365566 32 H 2.099247 2.151318 6.390755 9.632624 1.080819 33 H 3.231604 2.148638 6.123356 12.218314 3.147735 34 H 3.263579 5.011554 1.927943 8.129921 4.385372 35 H 5.106362 6.101969 3.316543 10.930944 6.141956 36 H 6.952737 8.968084 3.347873 7.718482 8.260008 37 H 6.892612 9.098734 4.065750 5.634855 8.110362 38 H 8.053172 10.292486 5.827908 3.491082 9.109529 39 H 6.621028 8.673594 4.887681 3.492369 7.487940 40 H 5.162743 7.232165 2.525341 5.645732 6.252397 41 H 4.127786 4.409820 4.938404 10.682798 4.473103 42 H 7.027736 6.028024 8.283980 14.885491 6.964662 43 H 6.654034 5.950386 7.440817 14.657818 6.873090 44 H 3.262280 3.969339 4.037272 10.875513 4.124863 45 H 2.521346 4.195800 2.736924 9.113748 3.755209 46 H 5.644405 6.908401 3.002438 9.651971 6.641792 47 H 6.655788 7.875221 3.486593 10.576266 7.731740 48 H 6.075157 6.861196 4.184988 11.331902 6.939188 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345453 1.553559 0.000000 14 C 4.760684 2.549376 1.563861 0.000000 15 C 5.838839 3.921349 2.560203 1.535514 0.000000 16 C 5.442694 2.967955 2.521249 1.506467 2.487531 17 C 7.220326 4.774729 4.810348 3.917150 4.684101 18 C 6.667098 4.355012 4.256432 3.668951 4.359841 19 C 10.327555 8.891797 8.889456 8.909638 9.277422 20 C 7.370518 5.318429 5.261457 4.931487 5.495301 21 C 8.339240 6.338345 6.492135 6.137621 6.787278 22 C 9.209736 7.409952 7.554236 7.334113 7.902715 23 C 9.212827 7.603411 7.588068 7.528287 7.942799 24 C 8.345475 6.779581 6.570030 6.589319 6.879468 25 C 7.381559 5.594337 5.322414 5.229915 5.568367 26 C 3.218264 2.512376 1.526219 2.538084 3.003633 27 C 3.604307 3.567578 2.533092 3.629273 3.682445 28 C 4.236473 4.702372 3.806423 4.779023 4.685259 29 C 4.540034 5.064192 4.350955 5.133802 5.126507 30 C 4.234103 4.383333 3.849062 4.427635 4.659264 31 C 3.577154 3.107892 2.563010 3.125076 3.625362 32 H 3.131748 4.461320 5.201041 6.635856 7.615270 33 H 1.080481 2.855222 3.537822 4.813279 5.837737 34 H 4.371087 2.654318 1.924553 2.489228 3.077223 35 H 4.873977 2.750375 2.166523 1.092136 2.154566 36 H 8.144408 5.732763 5.869376 4.953832 5.684015 37 H 8.577703 6.487581 6.781259 6.303492 7.067202 38 H 10.037541 8.262308 8.510646 8.263546 8.883164 39 H 8.598749 7.242839 6.914780 7.064614 7.216593 40 H 6.848855 5.128718 4.619385 4.608390 4.789669 41 H 3.909981 3.807471 2.725249 3.871185 3.833245 42 H 5.363560 6.108757 5.433806 6.185484 6.094428 43 H 4.889659 5.066417 4.698339 5.102184 5.372331 44 H 2.734622 1.090389 2.190283 2.808460 4.227284 45 H 3.309233 1.090325 2.180525 2.761520 4.198273 46 H 6.021913 4.220151 2.781450 2.169408 1.092020 47 H 6.795416 4.715571 3.510936 2.171636 1.092362 48 H 5.800458 4.242457 2.824760 2.173952 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226559 1.365988 0.000000 19 C 7.735000 6.613748 5.702315 0.000000 20 C 3.596561 2.537525 1.474691 4.227706 0.000000 21 C 4.716959 3.034813 2.503557 3.719631 1.400220 22 C 5.972933 4.411657 3.775477 2.453566 2.420870 23 C 6.316492 5.202780 4.266843 1.435479 2.792227 24 C 5.538422 4.939310 3.764780 2.453884 2.420967 25 C 4.155790 3.756609 2.486832 3.720235 1.399824 26 C 3.866637 6.243165 5.748859 10.259896 6.750086 27 C 4.882336 7.241231 6.555607 10.499974 7.365003 28 C 6.138020 8.535047 7.909638 11.835963 8.746549 29 C 6.585711 8.991338 8.551656 12.881135 9.539875 30 C 5.874077 8.213814 7.955395 12.695032 9.080202 31 C 4.527636 6.847975 6.598200 11.452080 7.747495 32 H 6.810095 8.017875 7.115228 8.890609 7.194228 33 H 5.698032 7.609717 7.193099 11.233181 8.048757 34 H 2.454480 4.196860 3.177056 7.072812 3.773558 35 H 2.120029 4.267154 4.329061 9.790253 5.699076 36 H 3.489786 1.079773 2.208710 6.611326 2.939976 37 H 4.822899 2.753579 2.729187 4.584798 2.161083 38 H 6.859611 5.077238 4.648685 2.675224 3.403700 39 H 6.179879 5.875674 4.633385 2.675752 3.403950 40 H 3.778452 4.022944 2.686418 4.593758 2.150865 41 H 4.904327 7.144044 6.284350 9.742301 6.906711 42 H 7.650924 10.059158 9.629519 13.899864 10.611805 43 H 6.517578 8.772658 8.654721 13.586554 9.854590 44 H 3.356918 5.096215 4.951630 9.788364 6.059758 45 H 2.578852 3.930251 3.508491 8.030197 4.422995 46 H 2.771849 4.806167 4.202772 8.590968 5.103258 47 H 2.697494 4.501145 4.416754 9.468419 5.611680 48 H 3.440341 5.716537 5.412656 10.250092 6.538714 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407648 1.399662 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006319 9.043039 8.998953 7.905672 6.703349 27 C 8.679783 9.582249 9.339082 8.133324 7.057948 28 C 10.062984 10.965588 10.699697 9.473827 8.422826 29 C 10.818806 11.821092 11.682105 10.511730 9.379245 30 C 10.293926 11.396719 11.420300 10.344029 9.121971 31 C 8.937354 10.064550 10.148248 9.122568 7.868138 32 H 7.952038 8.385284 8.109567 7.360972 6.873084 33 H 9.046258 10.004216 10.065935 9.180674 8.133499 34 H 5.092810 5.979291 5.819160 4.709977 3.527823 35 H 6.793352 8.061476 8.385835 7.534753 6.162469 36 H 2.942571 4.261895 5.272328 5.281337 4.281178 37 H 1.084410 2.133436 3.385718 3.873291 3.401891 38 H 2.146912 1.083867 2.157468 3.408321 3.872941 39 H 3.873092 3.408434 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083568 41 H 8.240194 9.027738 8.652626 7.394122 6.420574 42 H 11.896828 12.887980 12.721012 11.531005 10.420431 43 H 11.021277 12.176239 12.283204 11.253301 9.998514 44 H 6.997128 8.149455 8.469812 7.717742 6.493566 45 H 5.341398 6.429000 6.724699 6.024191 4.851274 46 H 6.461984 7.449119 7.319538 6.159823 4.928347 47 H 6.817004 7.974519 8.117416 7.144884 5.828554 48 H 7.844300 8.946463 8.938414 7.825013 6.542900 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825142 2.428872 1.384964 0.000000 30 C 2.442993 2.785981 2.380801 1.390396 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561943 5.495519 6.274141 7.041974 7.094965 33 H 3.048138 3.539560 3.914420 3.897680 3.446154 34 H 3.196837 3.609066 4.993439 5.876959 5.635022 35 H 2.758253 4.039961 4.998504 5.055463 4.099253 36 H 7.296796 8.316408 9.605180 10.031081 9.209064 37 H 8.304780 9.118927 10.487709 11.129122 10.479920 38 H 10.014363 10.598376 11.982580 12.807936 12.337841 39 H 8.132873 8.176126 9.463638 10.594374 10.568275 40 H 5.898884 6.138701 7.481882 8.487239 8.320996 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083161 2.162273 43 H 3.410090 3.868879 3.377355 2.162254 1.083391 44 H 2.751994 3.992008 4.927439 4.986600 4.058091 45 H 3.461331 4.469246 5.690130 6.121480 5.430695 46 H 3.332369 3.678459 4.770904 5.476435 5.248621 47 H 4.010331 4.743120 5.667007 5.990328 5.425989 48 H 2.668836 3.205882 3.956880 4.271319 3.876151 31 32 33 34 35 31 C 0.000000 32 H 6.402716 0.000000 33 H 2.984586 4.162577 0.000000 34 H 4.434895 5.021166 4.936244 0.000000 35 H 2.823617 7.125734 4.719649 3.491906 0.000000 36 H 7.845592 8.831630 8.538836 5.237023 5.212246 37 H 9.101233 8.409859 9.218427 5.623284 6.806154 38 H 10.991058 9.131617 10.836231 7.000013 8.928297 39 H 9.423229 7.408949 9.460315 4.996406 8.072313 40 H 7.125138 6.520529 7.560753 2.753137 5.623818 41 H 3.366996 5.156428 4.121474 3.169295 4.522489 42 H 3.386794 7.800833 4.659712 6.930344 6.062785 43 H 2.135572 7.887704 3.963433 6.556608 4.571928 44 H 2.820940 5.160790 2.697739 3.633227 2.563474 45 H 4.113569 4.604306 3.797372 2.539277 3.069949 46 H 4.259111 7.388528 6.178320 2.649082 3.061377 47 H 4.433044 8.585723 6.758487 3.890608 2.512754 48 H 3.077177 7.833879 5.640295 3.743943 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.336562 0.000000 38 H 4.726917 2.457522 0.000000 39 H 6.291724 4.957230 4.303254 0.000000 40 H 4.747342 4.297980 4.956500 2.472231 0.000000 41 H 8.219781 8.790857 10.066176 7.334421 5.456612 42 H 11.095012 12.212195 13.879323 11.572905 9.508732 43 H 9.718835 11.123546 13.085577 11.529966 9.239093 44 H 5.986367 7.000463 8.945723 8.242385 6.075820 45 H 4.835828 5.446928 7.241080 6.598802 4.560789 46 H 5.817039 6.899462 8.476104 6.381091 4.040953 47 H 5.393117 7.007458 8.908407 7.555921 5.157721 48 H 6.714351 8.125944 9.936998 8.086126 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474767 5.983522 4.537940 0.000000 45 H 4.538602 7.176636 6.087122 1.772034 0.000000 46 H 3.518039 6.436377 6.083094 4.762112 4.410764 47 H 4.911957 6.909857 6.006481 4.907693 4.852649 48 H 3.563817 5.172616 4.574429 4.424439 4.755948 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319487 0.0729772 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 3126.4897531282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472975045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000037 -0.000037 0.000016 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3212 2714. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3103 1625. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 5 cycles NFock= 5 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 0.000000471 0.000002070 0.000001513 2 9 0.000000424 0.000001744 0.000001076 3 9 -0.000001803 -0.000000367 -0.000000457 4 8 0.000000039 0.000000374 -0.000001456 5 7 0.000001574 0.000000747 0.000000338 6 7 0.000001749 -0.000002046 -0.000000416 7 7 0.000002007 -0.000001773 -0.000000932 8 7 -0.000000560 0.000000525 0.000000405 9 7 -0.000000214 -0.000002924 -0.000002358 10 6 0.000001031 -0.000001100 -0.000000858 11 6 0.000002783 -0.000000212 0.000000812 12 6 0.000001572 -0.000000087 0.000000855 13 6 -0.000001352 -0.000000357 0.000000295 14 6 -0.000000610 0.000000917 0.000001149 15 6 -0.000001476 0.000001221 0.000000714 16 6 -0.000000050 0.000000711 -0.000000942 17 6 0.000000341 0.000000966 0.000000718 18 6 -0.000000181 0.000000484 0.000000793 19 6 -0.000000562 -0.000002324 -0.000001348 20 6 -0.000000505 0.000000158 -0.000000025 21 6 0.000001209 -0.000000876 0.000000049 22 6 0.000001022 -0.000001162 -0.000001301 23 6 -0.000000710 -0.000001753 -0.000000765 24 6 -0.000000804 -0.000001865 -0.000001110 25 6 0.000000180 -0.000001266 -0.000000552 26 6 -0.000000179 0.000000696 0.000000098 27 6 -0.000000618 -0.000000214 -0.000000537 28 6 -0.000001026 -0.000000070 -0.000000239 29 6 -0.000000960 0.000000927 0.000000716 30 6 0.000000120 0.000001200 0.000000249 31 6 -0.000000212 0.000001632 0.000001571 32 1 0.000002010 -0.000002310 -0.000001070 33 1 0.000001907 -0.000000216 0.000000436 34 1 -0.000000898 -0.000000698 0.000000640 35 1 0.000000136 0.000002168 0.000000960 36 1 0.000000181 0.000001388 0.000000784 37 1 0.000000814 0.000000063 0.000000480 38 1 0.000000827 -0.000001233 -0.000000559 39 1 -0.000000919 -0.000002225 -0.000001636 40 1 -0.000000788 -0.000000977 -0.000001042 41 1 -0.000000971 -0.000000525 -0.000000554 42 1 -0.000000933 0.000000909 0.000000297 43 1 -0.000000112 0.000001916 0.000001116 44 1 0.000000938 0.000001212 0.000000355 45 1 0.000001129 0.000000163 0.000000960 46 1 -0.000002285 0.000001094 0.000000092 47 1 -0.000001896 0.000001830 0.000000627 48 1 -0.000001841 0.000001466 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002924 RMS 0.000001136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001234 RMS 0.000000264 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 DE= -2.99D-08 DEPred=-3.01D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.35D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00349 0.00419 0.00525 0.00638 Eigenvalues --- 0.00795 0.00881 0.01065 0.01378 0.01508 Eigenvalues --- 0.01575 0.01612 0.01679 0.01777 0.01909 Eigenvalues --- 0.01954 0.01977 0.02036 0.02093 0.02119 Eigenvalues --- 0.02170 0.02203 0.02219 0.02330 0.02414 Eigenvalues --- 0.02459 0.02513 0.02649 0.02702 0.02871 Eigenvalues --- 0.03228 0.03443 0.03764 0.03887 0.04353 Eigenvalues --- 0.04760 0.04810 0.05193 0.05421 0.05519 Eigenvalues --- 0.05559 0.05627 0.06413 0.06678 0.07182 Eigenvalues --- 0.07474 0.07798 0.08472 0.09198 0.10549 Eigenvalues --- 0.11496 0.11870 0.12624 0.13175 0.13865 Eigenvalues --- 0.14331 0.14434 0.14780 0.14824 0.15010 Eigenvalues --- 0.15306 0.15330 0.15584 0.15773 0.15861 Eigenvalues --- 0.16392 0.17841 0.18366 0.18574 0.19228 Eigenvalues --- 0.19878 0.20145 0.20568 0.21192 0.21636 Eigenvalues --- 0.22185 0.22273 0.22603 0.22783 0.23137 Eigenvalues --- 0.23616 0.24332 0.24355 0.25380 0.26803 Eigenvalues --- 0.27245 0.27864 0.28746 0.29378 0.29543 Eigenvalues --- 0.30225 0.30504 0.31434 0.32586 0.33326 Eigenvalues --- 0.33896 0.34051 0.34221 0.34419 0.34799 Eigenvalues --- 0.34914 0.35277 0.35331 0.35485 0.35628 Eigenvalues --- 0.35733 0.35965 0.36150 0.36174 0.36324 Eigenvalues --- 0.36876 0.37362 0.38196 0.38872 0.39179 Eigenvalues --- 0.40604 0.42130 0.42506 0.42854 0.43148 Eigenvalues --- 0.43797 0.45098 0.45216 0.46373 0.46982 Eigenvalues --- 0.47615 0.48164 0.49145 0.49273 0.50068 Eigenvalues --- 0.50754 0.51686 0.53296 0.54598 0.60090 Eigenvalues --- 0.62943 0.66842 1.25879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 260 259 258 257 256 RFO step: Lambda=-3.42080899D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.90091 0.00714 0.02668 0.00346 0.06182 Iteration 1 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56327 0.00000 0.00000 0.00000 0.00000 1.56327 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86003 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91366 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 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3.10856 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00001 0.00000 -3.13693 D113 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13179 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.963940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927231 6.676613 2 9 0 -2.008225 10.811968 2.835794 3 9 0 2.410636 9.471198 -0.001271 4 8 0 1.072968 8.393580 4.469780 5 7 0 1.117569 11.168652 5.085051 6 7 0 2.150457 10.905431 5.917313 7 7 0 2.702102 12.547878 4.464173 8 7 0 -0.511187 7.358219 6.486003 9 7 0 3.789615 4.282795 11.979370 10 6 0 3.071533 11.757045 5.506376 11 6 0 1.466699 12.143139 4.227415 12 6 0 -0.104990 10.395910 5.144849 13 6 0 -0.064657 9.168952 4.192747 14 6 0 -1.365131 8.319001 4.371656 15 6 0 -1.373264 7.103727 3.433123 16 6 0 -1.499130 7.858964 5.799890 17 6 0 -2.209192 7.235585 8.040147 18 6 0 -0.890801 7.007273 7.765118 19 6 0 2.997901 4.745138 11.268994 20 6 0 0.109870 6.429477 8.681374 21 6 0 -0.108323 6.399035 10.064154 22 6 0 0.832863 5.844365 10.916443 23 6 0 2.017665 5.317005 10.389957 24 6 0 2.251543 5.349793 9.010921 25 6 0 1.300916 5.903283 8.167528 26 6 0 0.061703 9.652648 2.750730 27 6 0 1.187188 9.326287 1.996230 28 6 0 1.312087 9.800865 0.700739 29 6 0 0.351361 10.601340 0.105450 30 6 0 -0.777137 10.933130 0.846804 31 6 0 -0.900397 10.457880 2.141108 32 1 0 4.041876 11.814037 5.978980 33 1 0 0.798899 12.522180 3.467275 34 1 0 0.906308 7.948043 5.319916 35 1 0 -2.219953 8.956338 4.135345 36 1 0 -2.757674 7.021892 8.945360 37 1 0 -1.011576 6.826184 10.485609 38 1 0 0.658262 5.826250 11.986001 39 1 0 3.170428 4.941462 8.606036 40 1 0 1.475876 5.925052 7.098400 41 1 0 1.960860 8.706609 2.429085 42 1 0 0.483667 10.955183 -0.909700 43 1 0 -1.560766 11.556280 0.432864 44 1 0 -0.945932 11.045314 4.899820 45 1 0 -0.211063 10.061050 6.177045 46 1 0 -0.493691 6.482383 3.614197 47 1 0 -2.269524 6.501852 3.599615 48 1 0 -1.364724 7.426098 2.389535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903380 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649590 4.244085 4.789667 0.000000 5 N 5.471347 3.867424 5.515800 2.842811 0.000000 6 N 5.991669 5.176788 6.095437 3.092851 1.352333 7 N 7.660160 5.277517 5.430571 4.462320 2.190548 8 N 2.553211 5.243428 7.422026 2.765263 4.374347 9 N 9.348975 12.643181 13.128476 8.981796 10.103786 10 C 7.267323 5.816280 5.999671 4.047430 2.083674 11 C 6.607591 3.972873 5.090390 3.777957 1.344268 12 C 4.096408 3.021116 5.802243 2.419221 1.447535 13 C 4.035583 2.884143 4.879367 1.404329 2.488507 14 C 2.848835 2.997887 5.891220 2.441213 3.846198 15 C 3.717731 3.809335 5.631864 2.953377 5.045467 16 C 1.733373 4.214887 7.179069 2.944604 4.279269 17 C 1.718069 6.317927 9.539664 4.986086 5.938767 18 C 2.539663 6.326341 8.791315 4.078908 5.341666 19 C 8.191770 11.531981 12.235171 7.952724 9.112538 20 C 3.986147 7.606797 9.483350 4.745818 6.033969 21 C 4.704409 8.679447 10.821097 6.055633 7.003109 22 C 6.078715 9.901806 11.612053 6.936542 7.901534 23 C 6.760749 10.171912 11.197739 6.738417 7.949464 24 C 6.292544 9.279719 9.911151 5.592463 7.110379 25 C 4.975525 7.966994 8.982804 4.463953 6.104047 26 C 5.264986 2.373996 3.622695 2.358611 2.976941 27 C 6.429329 3.622537 2.346878 2.646023 3.597217 28 C 7.599623 4.074955 1.344734 4.030297 4.596832 29 C 7.843148 3.614801 2.351431 4.943915 5.070044 30 C 6.923265 2.342293 3.608098 4.795639 4.648453 31 C 5.599415 1.354713 4.065252 3.684863 3.639255 32 H 8.067323 6.891116 6.626706 4.774057 3.125253 33 H 6.766902 3.347169 4.892546 4.257402 2.133257 34 H 4.128522 4.781991 5.735681 0.974172 3.236065 35 H 2.848598 2.275308 6.230492 3.357361 4.115256 36 H 2.454011 7.228634 10.618509 6.048650 6.864045 37 H 4.432415 8.683286 11.343822 6.556848 7.249573 38 H 6.777502 10.756107 12.651132 7.953411 8.739298 39 H 7.115041 9.725070 9.756103 5.781442 7.442411 40 H 4.914913 7.361435 7.990886 3.628444 5.628259 41 H 6.571790 4.511273 2.587185 2.247393 3.718461 42 H 8.877330 4.500973 2.596279 5.987310 6.031951 43 H 7.362428 2.555052 4.506448 5.765060 5.382061 44 H 4.131515 2.333049 6.145330 3.360445 2.075466 45 H 3.541361 3.867509 6.737420 2.709972 2.045604 46 H 4.208551 4.652422 5.517222 2.615171 5.169206 47 H 3.467399 4.385066 6.609637 3.938030 5.954657 48 H 4.613138 3.475249 4.914442 3.347504 5.237776 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471071 6.430053 0.000000 9 N 9.126592 11.223746 7.624448 0.000000 10 C 1.320036 1.359442 5.757189 9.913612 0.000000 11 C 2.203452 1.321397 5.648780 11.281567 2.088134 12 C 2.437899 3.601951 3.345333 9.962369 3.474721 13 C 3.300942 4.375588 2.955870 9.968021 4.273117 14 C 4.630123 5.868079 2.474427 10.036916 5.726406 15 C 5.748110 6.878260 3.182455 10.375515 6.760767 16 C 4.755443 6.435868 1.302892 8.885144 6.014328 17 C 6.081179 8.070245 2.305129 7.760291 7.399301 18 C 5.278189 7.382649 1.379639 6.862141 6.585009 19 C 8.204137 10.357405 6.482198 1.159830 9.076345 20 C 5.642535 7.870151 2.463316 5.387536 6.872775 21 C 6.527327 8.778756 3.726325 4.831195 7.719657 22 C 7.234760 9.490149 4.871039 3.508660 8.321073 23 C 7.159098 9.373841 5.079616 2.595309 8.150713 24 C 6.359698 8.525747 4.247548 3.509393 7.348953 25 C 5.550376 7.734908 2.868464 4.832157 6.669583 26 C 3.994948 4.276675 4.420959 11.309308 4.591421 27 C 4.335490 4.331785 5.188047 11.483576 4.666955 28 C 5.397737 4.862269 6.539123 12.798232 5.478726 29 C 6.091549 5.321040 7.209250 13.882924 6.156703 30 C 5.855052 5.272369 6.682162 13.748316 6.099402 31 C 4.875216 4.768933 5.351401 12.526742 5.365546 32 H 2.099246 2.151315 6.390757 9.632648 1.080819 33 H 3.231605 2.148638 6.123360 12.218331 3.147733 34 H 3.263577 5.011552 1.927938 8.129934 4.385369 35 H 5.106355 6.101960 3.316543 10.930948 6.141947 36 H 6.952748 8.968094 3.347873 7.718476 8.260021 37 H 6.892608 9.098729 4.065746 5.634854 8.110359 38 H 8.053180 10.292495 5.827908 3.491084 9.109541 39 H 6.621066 8.673634 4.887694 3.492365 7.487981 40 H 5.162771 7.232192 2.525355 5.645730 6.252424 41 H 4.127772 4.409804 4.938397 10.682810 4.473084 42 H 7.027714 6.027988 8.283979 14.885502 6.964629 43 H 6.654018 5.950358 7.440822 14.657830 6.873065 44 H 3.262282 3.969338 4.037283 10.875528 4.124863 45 H 2.521352 4.195804 2.736937 9.113761 3.755214 46 H 5.644397 6.908385 3.002444 9.651996 6.641779 47 H 6.655785 7.875212 3.486596 10.576279 7.731732 48 H 6.075152 6.861183 4.184995 11.331924 6.939177 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345451 1.553561 0.000000 14 C 4.760682 2.549379 1.563860 0.000000 15 C 5.838832 3.921351 2.560202 1.535514 0.000000 16 C 5.442699 2.967962 2.521247 1.506466 2.487531 17 C 7.220332 4.774732 4.810346 3.917149 4.684104 18 C 6.667104 4.355017 4.256431 3.668952 4.359846 19 C 10.327577 8.891811 8.889469 8.909648 9.277441 20 C 7.370527 5.318436 5.261459 4.931490 5.495310 21 C 8.339242 6.338343 6.492132 6.137620 6.787285 22 C 9.209745 7.409955 7.554238 7.334115 7.902726 23 C 9.212849 7.603427 7.588081 7.528296 7.942815 24 C 8.345506 6.779606 6.570050 6.589333 6.879487 25 C 7.381584 5.594359 5.322430 5.229928 5.568384 26 C 3.218254 2.512376 1.526219 2.538084 3.003630 27 C 3.604299 3.567579 2.533092 3.629271 3.682438 28 C 4.236460 4.702372 3.806423 4.779021 4.685252 29 C 4.540013 5.064189 4.350955 5.133803 5.126504 30 C 4.234082 4.383330 3.849063 4.427639 4.659264 31 C 3.577138 3.107889 2.563010 3.125080 3.625361 32 H 3.131745 4.461318 5.201030 6.635849 7.615258 33 H 1.080482 2.855223 3.537821 4.813278 5.837731 34 H 4.371090 2.654322 1.924552 2.489226 3.077224 35 H 4.873970 2.750370 2.166518 1.092136 2.154568 36 H 8.144416 5.732766 5.869373 4.953830 5.684016 37 H 8.577695 6.487569 6.781248 6.303485 7.067206 38 H 10.037545 8.262306 8.510644 8.263545 8.883173 39 H 8.598789 7.242872 6.914808 7.064634 7.216617 40 H 6.848887 5.128749 4.619410 4.608410 4.789690 41 H 3.909978 3.807473 2.725249 3.871181 3.833237 42 H 5.363538 6.108753 5.433806 6.185485 6.094425 43 H 4.889638 5.066414 4.698340 5.102189 5.372331 44 H 2.734618 1.090389 2.190282 2.808463 4.227283 45 H 3.309235 1.090326 2.180530 2.761528 4.198283 46 H 6.021904 4.220152 2.781446 2.169406 1.092019 47 H 6.795412 4.715575 3.510936 2.171637 1.092362 48 H 5.800451 4.242460 2.824763 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.226559 1.365987 0.000000 19 C 7.735005 6.613743 5.702315 0.000000 20 C 3.596563 2.537524 1.474691 4.227706 0.000000 21 C 4.716958 3.034809 2.503556 3.719629 1.400220 22 C 5.972932 4.411652 3.775476 2.453565 2.420870 23 C 6.316496 5.202775 4.266844 1.435479 2.792227 24 C 5.538430 4.939308 3.764782 2.453885 2.420967 25 C 4.155798 3.756609 2.486835 3.720235 1.399825 26 C 3.866637 6.243164 5.748858 10.259910 6.750089 27 C 4.882332 7.241226 6.555603 10.499989 7.365003 28 C 6.138017 8.535044 7.909635 11.835977 8.746548 29 C 6.585711 8.991338 8.551656 12.881149 9.539876 30 C 5.874081 8.213818 7.955397 12.695046 9.080207 31 C 4.527640 6.847977 6.598202 11.452093 7.747499 32 H 6.810097 8.017885 7.115235 8.890639 7.194240 33 H 5.698036 7.609722 7.193104 11.233201 8.048765 34 H 2.454474 4.196855 3.177052 7.072828 3.773560 35 H 2.120029 4.267152 4.329059 9.790258 5.699077 36 H 3.489786 1.079772 2.208710 6.611319 2.939975 37 H 4.822894 2.753575 2.729185 4.584796 2.161083 38 H 6.859609 5.077231 4.648684 2.675222 3.403700 39 H 6.179891 5.875673 4.633389 2.675753 3.403951 40 H 3.778466 4.022947 2.686424 4.593758 2.150866 41 H 4.904320 7.144037 6.284343 9.742315 6.906708 42 H 7.650925 10.059158 9.629519 13.899878 10.611806 43 H 6.517585 8.772664 8.654726 13.586568 9.854596 44 H 3.356930 5.096226 4.951642 9.788382 6.059771 45 H 2.578865 3.930257 3.508501 8.030213 4.423006 46 H 2.771847 4.806172 4.202779 8.590993 5.103270 47 H 2.697493 4.501147 4.416757 9.468431 5.611687 48 H 3.440342 5.716540 5.412662 10.250114 6.538724 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789118 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006316 9.043041 8.998966 7.905692 6.703364 27 C 8.679779 9.582251 9.339094 8.133342 7.057960 28 C 10.062980 10.965589 10.699709 9.473845 8.422838 29 C 10.818802 11.821093 11.682117 10.511749 9.379259 30 C 10.293924 11.396722 11.420313 10.344050 9.121988 31 C 8.937352 10.064552 10.148260 9.122588 7.868155 32 H 7.952048 8.385302 8.109597 7.361006 6.873108 33 H 9.046258 10.004223 10.065955 9.180704 8.133523 34 H 5.092809 5.979295 5.819174 4.709998 3.527839 35 H 6.793346 8.061473 8.385840 7.534765 6.162480 36 H 2.942569 4.261890 5.272321 5.281332 4.281176 37 H 1.084410 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873092 3.408434 2.156911 1.083982 2.147665 40 H 3.395592 3.872652 3.390812 2.142503 1.083568 41 H 8.240189 9.027739 8.652637 7.394139 6.420583 42 H 11.896824 12.887981 12.721023 11.531024 10.420444 43 H 11.021276 12.176242 12.283217 11.253322 9.998532 44 H 6.997132 8.149463 8.469831 7.717770 6.493591 45 H 5.341398 6.429006 6.724717 6.024220 4.851302 46 H 6.461997 7.449135 7.319559 6.159846 4.928366 47 H 6.817010 7.974526 8.117426 7.144895 5.828564 48 H 7.844309 8.946476 8.938433 7.825036 6.542920 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720555 2.394031 1.384298 32 H 5.561922 5.495493 6.274108 7.041938 7.094936 33 H 3.048132 3.539559 3.914415 3.897665 3.446134 34 H 3.196836 3.609063 4.993436 5.876956 5.635021 35 H 2.758254 4.039961 4.998505 5.055467 4.099260 36 H 7.296794 8.316404 9.605176 10.031080 9.209067 37 H 8.304769 9.118916 10.487698 11.129111 10.479910 38 H 10.014362 10.598374 11.982578 12.807934 12.337840 39 H 8.132901 8.176153 9.463665 10.594401 10.568304 40 H 5.898906 6.138719 7.481899 8.487259 8.321019 41 H 2.145983 1.081634 2.146038 3.402907 3.867510 42 H 3.908119 3.404801 2.147613 1.083161 2.162271 43 H 3.410091 3.868880 3.377354 2.162253 1.083392 44 H 2.751987 3.992003 4.927432 4.986589 4.058080 45 H 3.461334 4.469250 5.690132 6.121479 5.430693 46 H 3.332360 3.678445 4.770890 5.476425 5.248615 47 H 4.010330 4.743115 5.667001 5.990329 5.425994 48 H 2.668835 3.205879 3.956876 4.271318 3.876151 31 32 33 34 35 31 C 0.000000 32 H 6.402694 0.000000 33 H 2.984571 4.162575 0.000000 34 H 4.434894 5.021161 4.936248 0.000000 35 H 2.823621 7.125724 4.719642 3.491901 0.000000 36 H 7.845593 8.831645 8.538840 5.237019 5.212242 37 H 9.101223 8.409861 9.218416 5.623276 6.806142 38 H 10.991056 9.131634 10.836233 7.000015 8.928290 39 H 9.423257 7.408990 9.460355 4.996434 8.072330 40 H 7.125162 6.520552 7.560785 2.753163 5.623837 41 H 3.366997 5.156403 4.121478 3.169291 4.522487 42 H 3.386794 7.800794 4.659695 6.930341 6.062790 43 H 2.135573 7.887677 3.963412 6.556608 4.571936 44 H 2.820929 5.160790 2.697731 3.633231 2.563469 45 H 4.113568 4.604312 3.797372 2.539289 3.069946 46 H 4.259105 7.388512 6.178311 2.649082 3.061377 47 H 4.433047 8.585713 6.758483 3.890606 2.512760 48 H 3.077176 7.833865 5.640288 3.743948 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726910 2.457520 0.000000 39 H 6.291719 4.957230 4.303253 0.000000 40 H 4.747343 4.297981 4.956500 2.472231 0.000000 41 H 8.219774 8.790845 10.066175 7.334448 5.456626 42 H 11.095011 12.212184 13.879320 11.572932 9.508752 43 H 9.718840 11.123538 13.085576 11.529994 9.239118 44 H 5.986379 7.000458 8.945727 8.242420 6.075854 45 H 4.835833 5.446917 7.241079 6.598839 4.560827 46 H 5.817043 6.899471 8.476120 6.381118 4.040975 47 H 5.393118 7.007463 8.908414 7.555935 5.157734 48 H 6.714352 8.125947 9.937009 8.086156 5.700487 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474764 5.983510 4.537929 0.000000 45 H 4.538609 7.176634 6.087120 1.772036 0.000000 46 H 3.518024 6.436367 6.083089 4.762110 4.410774 47 H 4.911949 6.909859 6.006488 4.907696 4.852659 48 H 3.563815 5.172615 4.574429 4.424437 4.755958 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729770 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4897132334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4472575842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000012 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3613 3363. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3636 726. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000447 0.000001714 0.000000918 2 9 0.000000698 0.000001597 0.000001266 3 9 -0.000001233 -0.000000565 -0.000000745 4 8 -0.000000454 -0.000000556 -0.000000452 5 7 0.000002157 -0.000000315 -0.000000061 6 7 0.000001102 -0.000000820 -0.000000632 7 7 0.000001796 -0.000000797 -0.000000761 8 7 -0.000000603 0.000000067 0.000000104 9 7 0.000000165 -0.000003452 -0.000001700 10 6 0.000002076 -0.000002155 -0.000000290 11 6 0.000001616 -0.000000789 0.000000695 12 6 0.000001052 0.000000256 0.000000232 13 6 -0.000000017 0.000000435 0.000000308 14 6 -0.000000666 0.000001540 0.000000705 15 6 -0.000001925 0.000001314 0.000000265 16 6 -0.000000349 0.000001509 0.000000342 17 6 -0.000000084 0.000001385 0.000000725 18 6 0.000000446 0.000000309 0.000000727 19 6 -0.000000717 -0.000002046 -0.000002230 20 6 -0.000000084 -0.000000244 0.000000008 21 6 0.000000372 -0.000000616 -0.000000617 22 6 0.000000943 -0.000001399 -0.000000558 23 6 -0.000000132 -0.000001725 -0.000000923 24 6 -0.000000380 -0.000001664 -0.000001029 25 6 -0.000000570 -0.000000891 -0.000000394 26 6 -0.000000588 0.000000998 -0.000000148 27 6 -0.000001194 0.000000013 -0.000000245 28 6 -0.000001102 0.000000264 0.000000168 29 6 -0.000000803 0.000000661 0.000000267 30 6 -0.000000680 0.000001098 0.000001325 31 6 0.000000198 0.000001376 0.000000658 32 1 0.000002380 -0.000002307 -0.000000860 33 1 0.000001996 -0.000000153 0.000000548 34 1 -0.000000449 -0.000000378 0.000000058 35 1 0.000000003 0.000001676 0.000000903 36 1 0.000000345 0.000001327 0.000001088 37 1 0.000000815 0.000000035 0.000000361 38 1 0.000000873 -0.000001118 -0.000000543 39 1 -0.000001177 -0.000002161 -0.000001584 40 1 -0.000000959 -0.000001010 -0.000001135 41 1 -0.000001084 -0.000000505 -0.000000693 42 1 -0.000000847 0.000000908 0.000000143 43 1 0.000000008 0.000001959 0.000001215 44 1 0.000001003 0.000000943 0.000000927 45 1 0.000001140 0.000000138 0.000000287 46 1 -0.000001758 0.000000653 0.000000085 47 1 -0.000001919 0.000001965 0.000000657 48 1 -0.000001858 0.000001525 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003452 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000669 RMS 0.000000176 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 DE= 5.46D-11 DEPred=-4.96D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00433 0.00462 0.00726 0.00748 Eigenvalues --- 0.00925 0.01087 0.01142 0.01413 0.01624 Eigenvalues --- 0.01708 0.01728 0.01787 0.01862 0.01912 Eigenvalues --- 0.01981 0.02023 0.02111 0.02120 0.02165 Eigenvalues --- 0.02182 0.02231 0.02313 0.02393 0.02455 Eigenvalues --- 0.02487 0.02591 0.02732 0.02886 0.02896 Eigenvalues --- 0.03234 0.03400 0.03853 0.03949 0.04677 Eigenvalues --- 0.04772 0.05009 0.05076 0.05418 0.05552 Eigenvalues --- 0.05587 0.05754 0.06504 0.06638 0.07244 Eigenvalues --- 0.07658 0.08354 0.08931 0.09240 0.10716 Eigenvalues --- 0.11765 0.11792 0.13032 0.13656 0.14157 Eigenvalues --- 0.14374 0.14561 0.14925 0.14966 0.15091 Eigenvalues --- 0.15476 0.15555 0.15650 0.15956 0.16180 Eigenvalues --- 0.16634 0.18147 0.18292 0.19169 0.19995 Eigenvalues --- 0.20102 0.20414 0.21046 0.21269 0.21746 Eigenvalues --- 0.22187 0.22606 0.22757 0.23227 0.23267 Eigenvalues --- 0.24314 0.24471 0.25161 0.25598 0.27240 Eigenvalues --- 0.28065 0.28297 0.29192 0.29294 0.30153 Eigenvalues --- 0.30393 0.31261 0.31569 0.32944 0.33849 Eigenvalues --- 0.34014 0.34107 0.34240 0.34632 0.34833 Eigenvalues --- 0.35186 0.35293 0.35405 0.35583 0.35718 Eigenvalues --- 0.35902 0.36040 0.36113 0.36376 0.36595 Eigenvalues --- 0.37373 0.37524 0.37996 0.39242 0.40298 Eigenvalues --- 0.41763 0.41903 0.42180 0.42854 0.43552 Eigenvalues --- 0.44774 0.45392 0.45498 0.46806 0.47414 Eigenvalues --- 0.48712 0.49031 0.49237 0.49656 0.50267 Eigenvalues --- 0.51269 0.53095 0.54815 0.58500 0.61332 Eigenvalues --- 0.62717 0.71064 1.26707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 261 260 259 258 257 RFO step: Lambda=-1.45896321D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.64519 0.34935 0.00200 0.00325 0.00021 Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.873933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927233 6.676612 2 9 0 -2.008221 10.811966 2.835797 3 9 0 2.410633 9.471193 -0.001276 4 8 0 1.072970 8.393577 4.469780 5 7 0 1.117571 11.168652 5.085049 6 7 0 2.150458 10.905435 5.917314 7 7 0 2.702101 12.547884 4.464177 8 7 0 -0.511188 7.358223 6.486006 9 7 0 3.789609 4.282777 11.979364 10 6 0 3.071532 11.757052 5.506381 11 6 0 1.466700 12.143142 4.227416 12 6 0 -0.104988 10.395909 5.144847 13 6 0 -0.064654 9.168950 4.192746 14 6 0 -1.365129 8.319002 4.371656 15 6 0 -1.373264 7.103726 3.433125 16 6 0 -1.499130 7.858967 5.799891 17 6 0 -2.209193 7.235590 8.040148 18 6 0 -0.890801 7.007278 7.765121 19 6 0 2.997899 4.745130 11.268989 20 6 0 0.109869 6.429483 8.681376 21 6 0 -0.108326 6.399030 10.064156 22 6 0 0.832863 5.844359 10.916443 23 6 0 2.017667 5.317006 10.389955 24 6 0 2.251545 5.349803 9.010920 25 6 0 1.300919 5.903296 8.167529 26 6 0 0.061705 9.652647 2.750728 27 6 0 1.187188 9.326284 1.996227 28 6 0 1.312085 9.800861 0.700736 29 6 0 0.351357 10.601335 0.105447 30 6 0 -0.777139 10.933126 0.846803 31 6 0 -0.900396 10.457878 2.141109 32 1 0 4.041874 11.814046 5.978988 33 1 0 0.798902 12.522179 3.467274 34 1 0 0.906309 7.948044 5.319919 35 1 0 -2.219950 8.956339 4.135342 36 1 0 -2.757677 7.021899 8.945361 37 1 0 -1.011581 6.826173 10.485613 38 1 0 0.658260 5.826237 11.986000 39 1 0 3.170432 4.941476 8.606033 40 1 0 1.475878 5.925070 7.098401 41 1 0 1.960860 8.706606 2.429080 42 1 0 0.483662 10.955177 -0.909703 43 1 0 -1.560768 11.556277 0.432865 44 1 0 -0.945932 11.045312 4.899820 45 1 0 -0.211060 10.061049 6.177043 46 1 0 -0.493693 6.482378 3.614202 47 1 0 -2.269527 6.501855 3.599615 48 1 0 -1.364720 7.426096 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903375 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649590 4.244083 4.789670 0.000000 5 N 5.471348 3.867420 5.515803 2.842814 0.000000 6 N 5.991669 5.176784 6.095446 3.092858 1.352332 7 N 7.660160 5.277515 5.430585 4.462328 2.190547 8 N 2.553210 5.243422 7.422029 2.765264 4.374346 9 N 9.348975 12.643178 13.128479 8.981796 10.103793 10 C 7.267324 5.816278 5.999686 4.047438 2.083674 11 C 6.607591 3.972871 5.090399 3.777962 1.344267 12 C 4.096408 3.021111 5.802244 2.419222 1.447535 13 C 4.035584 2.884140 4.879367 1.404329 2.488507 14 C 2.848836 2.997883 5.891219 2.441212 3.846198 15 C 3.717730 3.809333 5.631864 2.953376 5.045467 16 C 1.733372 4.214881 7.179070 2.944605 4.279268 17 C 1.718069 6.317921 9.539666 4.986087 5.938766 18 C 2.539663 6.326335 8.791319 4.078909 5.341665 19 C 8.191770 11.531976 12.235172 7.952720 9.112540 20 C 3.986147 7.606791 9.483353 4.745817 6.033967 21 C 4.704412 8.679446 10.821103 6.055636 7.003115 22 C 6.078718 9.901804 11.612057 6.936543 7.901538 23 C 6.760750 10.171905 11.197740 6.738413 7.949463 24 C 6.292543 9.279708 9.911147 5.592455 7.110370 25 C 4.975523 7.966982 8.982802 4.463945 6.104037 26 C 5.264986 2.373995 3.622695 2.358612 2.976941 27 C 6.429330 3.622536 2.346878 2.646026 3.597220 28 C 7.599623 4.074954 1.344734 4.030300 4.596835 29 C 7.843145 3.614801 2.351431 4.943918 5.070047 30 C 6.923261 2.342294 3.608099 4.795641 4.648454 31 C 5.599413 1.354713 4.065252 3.684864 3.639254 32 H 8.067323 6.891115 6.626724 4.774067 3.125253 33 H 6.766902 3.347167 4.892549 4.257404 2.133256 34 H 4.128522 4.781986 5.735686 0.974172 3.236064 35 H 2.848600 2.275302 6.230488 3.357360 4.115254 36 H 2.454012 7.228628 10.618512 6.048651 6.864045 37 H 4.432421 8.683290 11.343832 6.556855 7.249586 38 H 6.777506 10.756107 12.651139 7.953413 8.739307 39 H 7.115039 9.725056 9.756096 5.781430 7.442398 40 H 4.914909 7.361419 7.990880 3.628431 5.628243 41 H 6.571792 4.511271 2.587184 2.247397 3.718465 42 H 8.877327 4.500974 2.596279 5.987313 6.031954 43 H 7.362423 2.555053 4.506449 5.765061 5.382060 44 H 4.131511 2.333045 6.145333 3.360446 2.075468 45 H 3.541361 3.867504 6.737420 2.709971 2.045604 46 H 4.208548 4.652423 5.517228 2.615172 5.169209 47 H 3.467398 4.385061 6.609636 3.938030 5.954657 48 H 4.613138 3.475250 4.914438 3.347501 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471071 6.430054 0.000000 9 N 9.126602 11.223756 7.624447 0.000000 10 C 1.320036 1.359442 5.757190 9.913623 0.000000 11 C 2.203451 1.321397 5.648780 11.281575 2.088134 12 C 2.437900 3.601952 3.345331 9.962373 3.474722 13 C 3.300944 4.375591 2.955870 9.968021 4.273121 14 C 4.630124 5.868080 2.474427 10.036915 5.726408 15 C 5.748113 6.878265 3.182456 10.375510 6.760772 16 C 4.755443 6.435869 1.302892 8.885144 6.014329 17 C 6.081179 8.070245 2.305129 7.760293 7.399301 18 C 5.278189 7.382648 1.379639 6.862141 6.585009 19 C 8.204141 10.357409 6.482197 1.159830 9.076350 20 C 5.642534 7.870151 2.463315 5.387536 6.872775 21 C 6.527334 8.778762 3.726326 4.831194 7.719664 22 C 7.234766 9.490155 4.871040 3.508659 8.321078 23 C 7.159098 9.373841 5.079615 2.595309 8.150713 24 C 6.359690 8.525739 4.247545 3.509393 7.348946 25 C 5.550367 7.734899 2.868460 4.832157 6.669575 26 C 3.994951 4.276680 4.420960 11.309310 4.591427 27 C 4.335497 4.331795 5.188050 11.483579 4.666965 28 C 5.397744 4.862281 6.539125 12.798235 5.478737 29 C 6.091555 5.321051 7.209251 13.882927 6.156714 30 C 5.855055 5.272376 6.682160 13.748317 6.099408 31 C 4.875217 4.768936 5.351400 12.526742 5.365549 32 H 2.099246 2.151316 6.390759 9.632661 1.080819 33 H 3.231604 2.148638 6.123359 12.218337 3.147733 34 H 3.263579 5.011555 1.927938 8.129933 4.385373 35 H 5.106355 6.101960 3.316543 10.930949 6.141947 36 H 6.952748 8.968093 3.347873 7.718478 8.260020 37 H 6.892620 9.098742 4.065750 5.634853 8.110371 38 H 8.053189 10.292504 5.827909 3.491082 9.109550 39 H 6.621054 8.673623 4.887689 3.492367 7.487970 40 H 5.162757 7.232180 2.525349 5.645731 6.252411 41 H 4.127781 4.409816 4.938401 10.682814 4.473097 42 H 7.027720 6.027999 8.283980 14.885505 6.964640 43 H 6.654020 5.950363 7.440820 14.657830 6.873069 44 H 3.262282 3.969339 4.037278 10.875530 4.124864 45 H 2.521351 4.195803 2.736933 9.113764 3.755213 46 H 5.644403 6.908395 3.002444 9.651987 6.641788 47 H 6.655788 7.875216 3.486600 10.576276 7.731737 48 H 6.075153 6.861187 4.184995 11.331917 6.939181 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345453 1.553561 0.000000 14 C 4.760683 2.549377 1.563860 0.000000 15 C 5.838836 3.921350 2.560203 1.535514 0.000000 16 C 5.442698 2.967960 2.521248 1.506467 2.487531 17 C 7.220331 4.774732 4.810347 3.917150 4.684104 18 C 6.667103 4.355015 4.256432 3.668953 4.359847 19 C 10.327579 8.891812 8.889467 8.909645 9.277435 20 C 7.370526 5.318434 5.261459 4.931490 5.495310 21 C 8.339248 6.338348 6.492135 6.137622 6.787285 22 C 9.209750 7.409959 7.554240 7.334116 7.902724 23 C 9.212848 7.603425 7.588078 7.528294 7.942812 24 C 8.345498 6.779598 6.570043 6.589328 6.879483 25 C 7.381574 5.594349 5.322423 5.229923 5.568381 26 C 3.218257 2.512375 1.526219 2.538084 3.003631 27 C 3.604306 3.567580 2.533093 3.629270 3.682439 28 C 4.236468 4.702372 3.806423 4.779020 4.685252 29 C 4.540021 5.064189 4.350955 5.133801 5.126503 30 C 4.234087 4.383329 3.849062 4.427636 4.659263 31 C 3.577140 3.107886 2.563009 3.125077 3.625362 32 H 3.131746 4.461319 5.201035 6.635852 7.615265 33 H 1.080481 2.855222 3.537822 4.813277 5.837732 34 H 4.371091 2.654319 1.924552 2.489226 3.077226 35 H 4.873969 2.750369 2.166518 1.092136 2.154567 36 H 8.144414 5.732766 5.869374 4.953832 5.684017 37 H 8.577707 6.487581 6.781257 6.303492 7.067209 38 H 10.037553 8.262313 8.510649 8.263548 8.883172 39 H 8.598777 7.242859 6.914797 7.064626 7.216611 40 H 6.848872 5.128734 4.619397 4.608402 4.789686 41 H 3.909986 3.807475 2.725250 3.871181 3.833238 42 H 5.363545 6.108754 5.433806 6.185483 6.094424 43 H 4.889641 5.066412 4.698339 5.102186 5.372330 44 H 2.734620 1.090389 2.190282 2.808460 4.227281 45 H 3.309234 1.090326 2.180529 2.761526 4.198281 46 H 6.021911 4.220153 2.781449 2.169406 1.092020 47 H 6.795413 4.715573 3.510936 2.171637 1.092362 48 H 5.800453 4.242458 2.824762 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735004 6.613744 5.702315 0.000000 20 C 3.596563 2.537525 1.474691 4.227706 0.000000 21 C 4.716960 3.034812 2.503556 3.719629 1.400220 22 C 5.972934 4.411655 3.775477 2.453564 2.420870 23 C 6.316495 5.202778 4.266844 1.435479 2.792228 24 C 5.538427 4.939309 3.764781 2.453885 2.420967 25 C 4.155795 3.756610 2.486834 3.720235 1.399825 26 C 3.866637 6.243165 5.748859 10.259909 6.750089 27 C 4.882333 7.241229 6.555606 10.499989 7.365005 28 C 6.138017 8.535045 7.909637 11.835977 8.746550 29 C 6.585710 8.991338 8.551656 12.881149 9.539876 30 C 5.874078 8.213815 7.955396 12.695045 9.080205 31 C 4.527638 6.847975 6.598201 11.452091 7.747497 32 H 6.810099 8.017885 7.115236 8.890645 7.194240 33 H 5.698034 7.609720 7.193103 11.233203 8.048763 34 H 2.454474 4.196855 3.177053 7.072824 3.773558 35 H 2.120030 4.267154 4.329061 9.790257 5.699078 36 H 3.489787 1.079772 2.208711 6.611322 2.939977 37 H 4.822900 2.753578 2.729187 4.584795 2.161083 38 H 6.859612 5.077234 4.648684 2.675222 3.403700 39 H 6.179886 5.875674 4.633388 2.675753 3.403951 40 H 3.778460 4.022947 2.686422 4.593758 2.150866 41 H 4.904323 7.144041 6.284348 9.742317 6.906712 42 H 7.650923 10.059157 9.629519 13.899878 10.611807 43 H 6.517581 8.772660 8.654723 13.586565 9.854593 44 H 3.356925 5.096222 4.951637 9.788381 6.059766 45 H 2.578862 3.930256 3.508498 8.030213 4.423003 46 H 2.771847 4.806170 4.202779 8.590984 5.103268 47 H 2.697495 4.501149 4.416762 9.468430 5.611690 48 H 3.440343 5.716541 5.412663 10.250107 6.538723 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006320 9.043044 8.998964 7.905686 6.703358 27 C 8.679784 9.582255 9.339094 8.133337 7.057957 28 C 10.062985 10.965593 10.699709 9.473841 8.422834 29 C 10.818806 11.821096 11.682116 10.511744 9.379254 30 C 10.293927 11.396723 11.420310 10.344043 9.121981 31 C 8.937354 10.064553 10.148257 9.122580 7.868147 32 H 7.952054 8.385307 8.109598 7.361000 6.873100 33 H 9.046263 10.004227 10.065954 9.180695 8.133513 34 H 5.092810 5.979295 5.819170 4.709990 3.527831 35 H 6.793351 8.061477 8.385840 7.534761 6.162476 36 H 2.942572 4.261893 5.272325 5.281336 4.281179 37 H 1.084410 2.133435 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157467 3.408321 3.872941 39 H 3.873091 3.408433 2.156911 1.083982 2.147664 40 H 3.395592 3.872651 3.390812 2.142503 1.083568 41 H 8.240196 9.027744 8.652638 7.394135 6.420581 42 H 11.896828 12.887984 12.721023 11.531019 10.420439 43 H 11.021278 12.176243 12.283214 11.253314 9.998523 44 H 6.997134 8.149465 8.469828 7.717760 6.493580 45 H 5.341403 6.429009 6.724715 6.024211 4.851290 46 H 6.461994 7.449130 7.319553 6.159840 4.928362 47 H 6.817012 7.974528 8.117427 7.144896 5.828567 48 H 7.844308 8.946474 8.938428 7.825029 6.542915 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561929 5.495505 6.274122 7.041951 7.094944 33 H 3.048133 3.539561 3.914418 3.897669 3.446137 34 H 3.196837 3.609067 4.993439 5.876959 5.635022 35 H 2.758251 4.039958 4.998501 5.055462 4.099254 36 H 7.296796 8.316407 9.605178 10.031079 9.209064 37 H 8.304778 9.118926 10.487708 11.129119 10.479918 38 H 10.014366 10.598380 11.982584 12.807939 12.337844 39 H 8.132890 8.176144 9.463657 10.594393 10.568293 40 H 5.898896 6.138712 7.481892 8.487250 8.321008 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162272 43 H 3.410090 3.868880 3.377355 2.162253 1.083392 44 H 2.751988 3.992005 4.927433 4.986591 4.058080 45 H 3.461333 4.469250 5.690132 6.121479 5.430692 46 H 3.332365 3.678451 4.770896 5.476429 5.248618 47 H 4.010330 4.743114 5.667000 5.990324 5.425989 48 H 2.668835 3.205876 3.956873 4.271315 3.876150 31 32 33 34 35 31 C 0.000000 32 H 6.402698 0.000000 33 H 2.984571 4.162575 0.000000 34 H 4.434894 5.021166 4.936248 0.000000 35 H 2.823617 7.125725 4.719640 3.491901 0.000000 36 H 7.845591 8.831644 8.538839 5.237019 5.212244 37 H 9.101230 8.409872 9.218428 5.623281 6.806151 38 H 10.991060 9.131642 10.836241 7.000017 8.928295 39 H 9.423246 7.408981 9.460341 4.996424 8.072323 40 H 7.125151 6.520541 7.560769 2.753150 5.623829 41 H 3.366997 5.156419 4.121480 3.169297 4.522485 42 H 3.386795 7.800807 4.659700 6.930344 6.062785 43 H 2.135572 7.887682 3.963414 6.556608 4.571930 44 H 2.820928 5.160791 2.697734 3.633228 2.563466 45 H 4.113565 4.604310 3.797372 2.539284 3.069945 46 H 4.259109 7.388523 6.178316 2.649085 3.061377 47 H 4.433045 8.585719 6.758482 3.890610 2.512758 48 H 3.077177 7.833871 5.640288 3.743948 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336565 0.000000 38 H 4.726914 2.457519 0.000000 39 H 6.291722 4.957230 4.303253 0.000000 40 H 4.747345 4.297981 4.956500 2.472230 0.000000 41 H 8.219778 8.790856 10.066182 7.334440 5.456620 42 H 11.095010 12.212193 13.879325 11.572924 9.508743 43 H 9.718836 11.123544 13.085579 11.529983 9.239106 44 H 5.986375 7.000466 8.945732 8.242407 6.075837 45 H 4.835832 5.446929 7.241086 6.598826 4.560809 46 H 5.817041 6.899470 8.476115 6.381110 4.040971 47 H 5.393120 7.007466 8.908415 7.555935 5.157736 48 H 6.714353 8.125950 9.937007 8.086146 5.700480 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518632 0.000000 44 H 4.474767 5.983512 4.537928 0.000000 45 H 4.538610 7.176634 6.087118 1.772035 0.000000 46 H 3.518030 6.436371 6.083092 4.762110 4.410773 47 H 4.911950 6.909854 6.006482 4.907692 4.852657 48 H 3.563811 5.172612 4.574429 4.424435 4.755955 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729770 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4896339500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4471783126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000010 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2416 618. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3043 2473. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 0.000001920 0.000001127 2 9 0.000000506 0.000001852 0.000001044 3 9 -0.000001413 -0.000000457 -0.000000694 4 8 -0.000000550 -0.000000229 -0.000000237 5 7 0.000001910 0.000000063 0.000000353 6 7 0.000001080 -0.000001182 -0.000000655 7 7 0.000002108 -0.000000785 -0.000000666 8 7 -0.000000316 0.000000346 0.000000041 9 7 -0.000000056 -0.000002923 -0.000002078 10 6 0.000001954 -0.000002112 -0.000000428 11 6 0.000001671 -0.000001100 0.000000477 12 6 0.000001408 0.000000374 0.000000595 13 6 -0.000000296 0.000000435 0.000000244 14 6 -0.000000686 0.000001069 0.000000744 15 6 -0.000001474 0.000001270 0.000000477 16 6 -0.000000181 0.000001211 0.000000269 17 6 0.000000248 0.000001216 0.000000749 18 6 0.000000017 0.000000376 0.000000366 19 6 -0.000000258 -0.000002576 -0.000001578 20 6 -0.000000217 -0.000000281 -0.000000109 21 6 0.000000611 -0.000000435 -0.000000194 22 6 0.000000728 -0.000001235 -0.000000689 23 6 -0.000000322 -0.000001694 -0.000001217 24 6 -0.000000574 -0.000001852 -0.000001039 25 6 -0.000000452 -0.000001192 -0.000000544 26 6 -0.000000391 0.000000596 -0.000000010 27 6 -0.000001073 -0.000000082 -0.000000016 28 6 -0.000000940 0.000000026 -0.000000073 29 6 -0.000000948 0.000000926 0.000000383 30 6 -0.000000413 0.000001303 0.000001031 31 6 0.000000050 0.000001166 0.000000826 32 1 0.000002303 -0.000002338 -0.000000995 33 1 0.000001791 0.000000042 0.000000459 34 1 -0.000000345 -0.000000377 -0.000000294 35 1 -0.000000201 0.000001800 0.000001033 36 1 0.000000319 0.000001359 0.000001004 37 1 0.000000817 0.000000160 0.000000302 38 1 0.000000882 -0.000001117 -0.000000545 39 1 -0.000001066 -0.000002233 -0.000001617 40 1 -0.000000920 -0.000000969 -0.000001002 41 1 -0.000001039 -0.000000534 -0.000000640 42 1 -0.000000920 0.000000917 0.000000227 43 1 -0.000000002 0.000001929 0.000001161 44 1 0.000001244 0.000000930 0.000000790 45 1 0.000001168 0.000000122 0.000000394 46 1 -0.000002072 0.000000864 0.000000029 47 1 -0.000001967 0.000001879 0.000000723 48 1 -0.000001868 0.000001552 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002923 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000614 RMS 0.000000126 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 DE= 4.82D-11 DEPred=-1.87D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00350 0.00460 0.00668 0.00774 Eigenvalues --- 0.00939 0.01035 0.01367 0.01457 0.01508 Eigenvalues --- 0.01736 0.01809 0.01823 0.01877 0.01920 Eigenvalues --- 0.02012 0.02061 0.02133 0.02140 0.02179 Eigenvalues --- 0.02215 0.02227 0.02337 0.02406 0.02462 Eigenvalues --- 0.02534 0.02618 0.02700 0.02812 0.03242 Eigenvalues --- 0.03264 0.03599 0.04038 0.04153 0.04671 Eigenvalues --- 0.04864 0.05004 0.05440 0.05516 0.05536 Eigenvalues --- 0.05641 0.05851 0.06706 0.07437 0.07639 Eigenvalues --- 0.08307 0.08560 0.08963 0.09433 0.10801 Eigenvalues --- 0.11976 0.12476 0.13429 0.13609 0.14267 Eigenvalues --- 0.14365 0.14595 0.14893 0.15024 0.15140 Eigenvalues --- 0.15492 0.15691 0.15812 0.16014 0.16276 Eigenvalues --- 0.16830 0.18227 0.18512 0.19436 0.19902 Eigenvalues --- 0.20573 0.20847 0.21397 0.21564 0.21764 Eigenvalues --- 0.22423 0.22624 0.22848 0.23104 0.23536 Eigenvalues --- 0.24032 0.24657 0.25226 0.25920 0.27088 Eigenvalues --- 0.27375 0.28510 0.28900 0.29618 0.30472 Eigenvalues --- 0.30575 0.31349 0.31888 0.32779 0.33581 Eigenvalues --- 0.34116 0.34220 0.34300 0.34495 0.34836 Eigenvalues --- 0.35061 0.35376 0.35500 0.35583 0.35698 Eigenvalues --- 0.35894 0.36009 0.36240 0.36372 0.36550 Eigenvalues --- 0.37110 0.37800 0.38518 0.39122 0.40674 Eigenvalues --- 0.41063 0.42375 0.43153 0.43491 0.44111 Eigenvalues --- 0.44681 0.45565 0.46205 0.46642 0.47692 Eigenvalues --- 0.47851 0.48894 0.49179 0.50094 0.50949 Eigenvalues --- 0.51402 0.52955 0.54711 0.56482 0.60369 Eigenvalues --- 0.62192 0.67285 1.26437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 262 261 260 259 258 RFO step: Lambda=-9.57745397D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.70523 0.35208 -0.06278 -0.00256 0.00803 Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73545 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.676023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927241 6.676611 2 9 0 -2.008223 10.811959 2.835796 3 9 0 2.410638 9.471202 -0.001272 4 8 0 1.072969 8.393577 4.469781 5 7 0 1.117563 11.168651 5.085055 6 7 0 2.150447 10.905428 5.917321 7 7 0 2.702098 12.547880 4.464189 8 7 0 -0.511190 7.358218 6.486003 9 7 0 3.789615 4.282779 11.979353 10 6 0 3.071525 11.757043 5.506391 11 6 0 1.466696 12.143141 4.227426 12 6 0 -0.104996 10.395907 5.144846 13 6 0 -0.064656 9.168948 4.192745 14 6 0 -1.365129 8.318997 4.371651 15 6 0 -1.373259 7.103721 3.433120 16 6 0 -1.499130 7.858964 5.799886 17 6 0 -2.209192 7.235600 8.040149 18 6 0 -0.890801 7.007282 7.765121 19 6 0 2.997902 4.745132 11.268983 20 6 0 0.109870 6.429486 8.681376 21 6 0 -0.108315 6.399048 10.064157 22 6 0 0.832875 5.844378 10.916442 23 6 0 2.017668 5.317008 10.389952 24 6 0 2.251537 5.349788 9.010915 25 6 0 1.300911 5.903283 8.167525 26 6 0 0.061705 9.652647 2.750728 27 6 0 1.187189 9.326286 1.996228 28 6 0 1.312088 9.800866 0.700739 29 6 0 0.351360 10.601340 0.105449 30 6 0 -0.777138 10.933126 0.846805 31 6 0 -0.900396 10.457877 2.141109 32 1 0 4.041866 11.814034 5.979000 33 1 0 0.798903 12.522179 3.467281 34 1 0 0.906306 7.948045 5.319921 35 1 0 -2.219948 8.956333 4.135334 36 1 0 -2.757676 7.021913 8.945363 37 1 0 -1.011563 6.826203 10.485617 38 1 0 0.658280 5.826271 11.986001 39 1 0 3.170416 4.941446 8.606026 40 1 0 1.475864 5.925043 7.098395 41 1 0 1.960862 8.706608 2.429080 42 1 0 0.483668 10.955186 -0.909699 43 1 0 -1.560768 11.556277 0.432866 44 1 0 -0.945940 11.045308 4.899813 45 1 0 -0.211074 10.061046 6.177041 46 1 0 -0.493688 6.482375 3.614202 47 1 0 -2.269522 6.501849 3.599605 48 1 0 -1.364709 7.426090 2.389531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903365 0.000000 3 F 8.727879 5.419679 0.000000 4 O 4.649585 4.244081 4.789671 0.000000 5 N 5.471332 3.867420 5.515805 2.842813 0.000000 6 N 5.991650 5.176782 6.095445 3.092851 1.352332 7 N 7.660145 5.277519 5.430583 4.462323 2.190548 8 N 2.553208 5.243419 7.422029 2.765263 4.374344 9 N 9.348975 12.643171 13.128469 8.981787 10.103784 10 C 7.267305 5.816279 5.999683 4.047430 2.083674 11 C 6.607577 3.972876 5.090400 3.777961 1.344267 12 C 4.096395 3.021107 5.802243 2.419223 1.447535 13 C 4.035578 2.884138 4.879366 1.404329 2.488507 14 C 2.848836 2.997879 5.891218 2.441212 3.846197 15 C 3.717737 3.809331 5.631864 2.953375 5.045467 16 C 1.733372 4.214877 7.179069 2.944602 4.279263 17 C 1.718069 6.317913 9.539665 4.986083 5.938751 18 C 2.539663 6.326330 8.791318 4.078906 5.341655 19 C 8.191770 11.531970 12.235165 7.952714 9.112531 20 C 3.986148 7.606786 9.483351 4.745813 6.033958 21 C 4.704415 8.679437 10.821096 6.055627 7.003095 22 C 6.078720 9.901795 11.612049 6.936534 7.901519 23 C 6.760750 10.171900 11.197736 6.738409 7.949456 24 C 6.292542 9.279707 9.911149 5.592457 7.110375 25 C 4.975522 7.966982 8.982805 4.463948 6.104043 26 C 5.264982 2.373993 3.622694 2.358613 2.976943 27 C 6.429326 3.622535 2.346878 2.646027 3.597223 28 C 7.599619 4.074953 1.344735 4.030300 4.596837 29 C 7.843141 3.614801 2.351431 4.943918 5.070048 30 C 6.923255 2.342293 3.608099 4.795640 4.648455 31 C 5.599407 1.354712 4.065252 3.684863 3.639255 32 H 8.067304 6.891115 6.626720 4.774057 3.125253 33 H 6.766892 3.347176 4.892547 4.257403 2.133256 34 H 4.128516 4.781983 5.735688 0.974173 3.236061 35 H 2.848602 2.275296 6.230484 3.357358 4.115252 36 H 2.454012 7.228619 10.618511 6.048648 6.864028 37 H 4.432426 8.683279 11.343823 6.556845 7.249558 38 H 6.777509 10.756095 12.651127 7.953401 8.739280 39 H 7.115037 9.725059 9.756102 5.781437 7.442414 40 H 4.914907 7.361423 7.990890 3.628442 5.628262 41 H 6.571790 4.511270 2.587183 2.247399 3.718469 42 H 8.877324 4.500974 2.596279 5.987314 6.031954 43 H 7.362416 2.555053 4.506449 5.765061 5.382060 44 H 4.131500 2.333038 6.145329 3.360447 2.075469 45 H 3.541342 3.867497 6.737421 2.709974 2.045604 46 H 4.208552 4.652422 5.517232 2.615172 5.169209 47 H 3.467411 4.385058 6.609635 3.938031 5.954657 48 H 4.613146 3.475251 4.914435 3.347498 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471064 6.430050 0.000000 9 N 9.126587 11.223738 7.624444 0.000000 10 C 1.320036 1.359443 5.757182 9.913603 0.000000 11 C 2.203450 1.321396 5.648778 11.281561 2.088133 12 C 2.437899 3.601952 3.345332 9.962370 3.474721 13 C 3.300940 4.375589 2.955870 9.968015 4.273117 14 C 4.630118 5.868078 2.474428 10.036911 5.726403 15 C 5.748107 6.878263 3.182456 10.375504 6.760767 16 C 4.755434 6.435863 1.302892 8.885142 6.014320 17 C 6.081159 8.070228 2.305129 7.760295 7.399280 18 C 5.278173 7.382636 1.379640 6.862140 6.584992 19 C 8.204128 10.357393 6.482194 1.159830 9.076331 20 C 5.642519 7.870137 2.463315 5.387535 6.872757 21 C 6.527306 8.778736 3.726325 4.831194 7.719632 22 C 7.234739 9.490127 4.871038 3.508659 8.321047 23 C 7.159085 9.373827 5.079614 2.595308 8.150696 24 C 6.359692 8.525741 4.247544 3.509390 7.348945 25 C 5.550368 7.734901 2.868460 4.832154 6.669574 26 C 3.994948 4.276680 4.420961 11.309303 4.591424 27 C 4.335496 4.331795 5.188050 11.483570 4.666964 28 C 5.397743 4.862280 6.539125 12.798226 5.478736 29 C 6.091554 5.321052 7.209251 13.882918 6.156713 30 C 5.855054 5.272379 6.682159 13.748309 6.099409 31 C 4.875214 4.768938 5.351399 12.526735 5.365548 32 H 2.099247 2.151316 6.390749 9.632636 1.080819 33 H 3.231602 2.148636 6.123359 12.218325 3.147732 34 H 3.263569 5.011549 1.927936 8.129925 4.385363 35 H 5.106349 6.101958 3.316545 10.930947 6.141943 36 H 6.952726 8.968075 3.347873 7.718483 8.259998 37 H 6.892584 9.098706 4.065750 5.634853 8.110331 38 H 8.053154 10.292467 5.827907 3.491084 9.109509 39 H 6.621069 8.673637 4.887689 3.492361 7.487983 40 H 5.162774 7.232196 2.525350 5.645727 6.252426 41 H 4.127781 4.409815 4.938402 10.682805 4.473094 42 H 7.027719 6.027999 8.283980 14.885496 6.964639 43 H 6.654018 5.950366 7.440819 14.657822 6.873070 44 H 3.262285 3.969341 4.037281 10.875531 4.124867 45 H 2.521352 4.195804 2.736934 9.113765 3.755214 46 H 5.644396 6.908392 3.002440 9.651977 6.641780 47 H 6.655782 7.875214 3.486602 10.576275 7.731732 48 H 6.075147 6.861184 4.184995 11.331909 6.939174 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345454 1.553561 0.000000 14 C 4.760683 2.549376 1.563859 0.000000 15 C 5.838837 3.921350 2.560203 1.535514 0.000000 16 C 5.442695 2.967957 2.521245 1.506467 2.487532 17 C 7.220316 4.774721 4.810342 3.917151 4.684111 18 C 6.667093 4.355010 4.256430 3.668955 4.359852 19 C 10.327568 8.891810 8.889463 8.909643 9.277432 20 C 7.370515 5.318431 5.261456 4.931491 5.495312 21 C 8.339226 6.338336 6.492128 6.137622 6.787290 22 C 9.209728 7.409948 7.554233 7.334116 7.902727 23 C 9.212838 7.603423 7.588076 7.528293 7.942811 24 C 8.345501 6.779605 6.570046 6.589328 6.879479 25 C 7.381578 5.594357 5.322426 5.229924 5.568378 26 C 3.218260 2.512375 1.526219 2.538084 3.003632 27 C 3.604309 3.567580 2.533093 3.629269 3.682438 28 C 4.236470 4.702371 3.806422 4.779019 4.685252 29 C 4.540024 5.064186 4.350954 5.133800 5.126504 30 C 4.234091 4.383325 3.849061 4.427634 4.659263 31 C 3.577143 3.107883 2.563007 3.125076 3.625362 32 H 3.131745 4.461319 5.201030 6.635846 7.615257 33 H 1.080481 2.855222 3.537823 4.813280 5.837735 34 H 4.371088 2.654319 1.924551 2.489225 3.077226 35 H 4.873968 2.750366 2.166515 1.092135 2.154568 36 H 8.144398 5.732754 5.869370 4.953833 5.684024 37 H 8.577677 6.487563 6.781248 6.303493 7.067217 38 H 10.037523 8.262298 8.510639 8.263547 8.883176 39 H 8.598791 7.242874 6.914804 7.064627 7.216604 40 H 6.848889 5.128751 4.619407 4.608404 4.789679 41 H 3.909988 3.807477 2.725251 3.871180 3.833236 42 H 5.363547 6.108751 5.433805 6.185483 6.094426 43 H 4.889645 5.066408 4.698338 5.102184 5.372331 44 H 2.734621 1.090390 2.190282 2.808460 4.227281 45 H 3.309234 1.090326 2.180530 2.761524 4.198280 46 H 6.021912 4.220152 2.781449 2.169405 1.092020 47 H 6.795414 4.715573 3.510936 2.171637 1.092362 48 H 5.800455 4.242458 2.824761 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226562 1.365988 0.000000 19 C 7.735003 6.613745 5.702313 0.000000 20 C 3.596564 2.537527 1.474691 4.227705 0.000000 21 C 4.716961 3.034816 2.503557 3.719628 1.400219 22 C 5.972935 4.411659 3.775477 2.453562 2.420870 23 C 6.316495 5.202780 4.266843 1.435478 2.792227 24 C 5.538427 4.939310 3.764781 2.453883 2.420967 25 C 4.155795 3.756610 2.486834 3.720233 1.399825 26 C 3.866635 6.243162 5.748858 10.259904 6.750087 27 C 4.882331 7.241226 6.555605 10.499983 7.365003 28 C 6.138015 8.535042 7.909636 11.835971 8.746548 29 C 6.585708 8.991334 8.551655 12.881143 9.539874 30 C 5.874075 8.213810 7.955393 12.695039 9.080202 31 C 4.527635 6.847969 6.598198 11.452085 7.747494 32 H 6.810089 8.017863 7.115217 8.890622 7.194220 33 H 5.698033 7.609710 7.193096 11.233193 8.048756 34 H 2.454470 4.196850 3.177048 7.072819 3.773554 35 H 2.120031 4.267156 4.329064 9.790257 5.699080 36 H 3.489788 1.079773 2.208711 6.611325 2.939980 37 H 4.822903 2.753585 2.729188 4.584793 2.161084 38 H 6.859612 5.077239 4.648684 2.675220 3.403700 39 H 6.179886 5.875674 4.633388 2.675751 3.403951 40 H 3.778460 4.022946 2.686423 4.593757 2.150867 41 H 4.904322 7.144040 6.284348 9.742311 6.906711 42 H 7.650922 10.059155 9.629518 13.899872 10.611805 43 H 6.517578 8.772654 8.654720 13.586560 9.854589 44 H 3.356925 5.096213 4.951635 9.788383 6.059766 45 H 2.578857 3.930241 3.508491 8.030214 4.423000 46 H 2.771845 4.806174 4.202780 8.590977 5.103266 47 H 2.697499 4.501162 4.416770 9.468430 5.611696 48 H 3.440344 5.716548 5.412666 10.250101 6.538724 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414314 2.789099 2.407621 1.386129 0.000000 26 C 8.006313 9.043036 8.998961 7.905688 6.703361 27 C 8.679777 9.582247 9.339090 8.133339 7.057960 28 C 10.062977 10.965585 10.699705 9.473843 8.422837 29 C 10.818799 11.821088 11.682112 10.511745 9.379257 30 C 10.293919 11.396715 11.420306 10.344044 9.121982 31 C 8.937346 10.064545 10.148253 9.122581 7.868149 32 H 7.952018 8.385271 8.109577 7.360997 6.873097 33 H 9.046246 10.004209 10.065946 9.180699 8.133517 34 H 5.092801 5.979286 5.819166 4.709992 3.527834 35 H 6.793353 8.061478 8.385841 7.534762 6.162478 36 H 2.942579 4.261901 5.272329 5.281337 4.281179 37 H 1.084411 2.133434 3.385715 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873090 3.408432 2.156911 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240189 9.027737 8.652635 7.394138 6.420585 42 H 11.896821 12.887976 12.721019 11.531021 10.420442 43 H 11.021270 12.176235 12.283210 11.253315 9.998525 44 H 6.997127 8.149459 8.469830 7.717770 6.493590 45 H 5.341391 6.429000 6.724716 6.024222 4.851301 46 H 6.461994 7.449129 7.319547 6.159831 4.928355 47 H 6.817023 7.974537 8.117429 7.144893 5.828565 48 H 7.844311 8.946474 8.938424 7.825023 6.542911 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385322 0.000000 29 C 2.825140 2.428872 1.384964 0.000000 30 C 2.442992 2.785981 2.380801 1.390395 0.000000 31 C 1.394872 2.378970 2.720554 2.394031 1.384297 32 H 5.561926 5.495503 6.274120 7.041950 7.094944 33 H 3.048135 3.539562 3.914417 3.897669 3.446141 34 H 3.196838 3.609069 4.993441 5.876960 5.635021 35 H 2.758248 4.039954 4.998496 5.055457 4.099248 36 H 7.296792 8.316404 9.605175 10.031076 9.209059 37 H 8.304769 9.118917 10.487698 11.129110 10.479908 38 H 10.014356 10.598369 11.982572 12.807927 12.337832 39 H 8.132897 8.176151 9.463663 10.594399 10.568298 40 H 5.898905 6.138721 7.481900 8.487258 8.321015 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908118 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751985 3.992003 4.927429 4.986584 4.058073 45 H 3.461332 4.469252 5.690132 6.121477 5.430688 46 H 3.332368 3.678453 4.770899 5.476434 5.248621 47 H 4.010329 4.743112 5.666998 5.990324 5.425987 48 H 2.668834 3.205872 3.956870 4.271316 3.876151 31 32 33 34 35 31 C 0.000000 32 H 6.402696 0.000000 33 H 2.984576 4.162573 0.000000 34 H 4.434892 5.021155 4.936245 0.000000 35 H 2.823612 7.125720 4.719642 3.491899 0.000000 36 H 7.845585 8.831620 8.538827 5.237014 5.212246 37 H 9.101221 8.409828 9.218404 5.623270 6.806155 38 H 10.991048 9.131595 10.836216 7.000005 8.928296 39 H 9.423251 7.408992 9.460354 4.996430 8.072325 40 H 7.125157 6.520555 7.560785 2.753162 5.623831 41 H 3.366996 5.156414 4.121480 3.169300 4.522481 42 H 3.386795 7.800806 4.659699 6.930346 6.062781 43 H 2.135572 7.887683 3.963418 6.556607 4.571925 44 H 2.820922 5.160794 2.697735 3.633228 2.563463 45 H 4.113561 4.604312 3.797372 2.539284 3.069941 46 H 4.259112 7.388512 6.178319 2.649085 3.061377 47 H 4.433043 8.585712 6.758485 3.890611 2.512759 48 H 3.077179 7.833862 5.640291 3.743946 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.336578 0.000000 38 H 4.726923 2.457518 0.000000 39 H 6.291722 4.957229 4.303251 0.000000 40 H 4.747344 4.297983 4.956500 2.472230 0.000000 41 H 8.219777 8.790848 10.066171 7.334448 5.456631 42 H 11.095008 12.212184 13.879314 11.572930 9.508752 43 H 9.718830 11.123535 13.085567 11.529988 9.239112 44 H 5.986365 7.000454 8.945721 8.242423 6.075855 45 H 4.835816 5.446909 7.241071 6.598844 4.560830 46 H 5.817046 6.899475 8.476115 6.381099 4.040959 47 H 5.393134 7.007483 8.908427 7.555927 5.157727 48 H 6.714361 8.125957 9.937009 8.086138 5.700473 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518633 0.000000 44 H 4.474767 5.983506 4.537920 0.000000 45 H 4.538614 7.176632 6.087112 1.772036 0.000000 46 H 3.518031 6.436377 6.083095 4.762110 4.410771 47 H 4.911948 6.909854 6.006481 4.907691 4.852656 48 H 3.563806 5.172614 4.574431 4.424435 4.755954 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319494 0.0729771 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 3126.4906035103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4481478628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000007 0.000003 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3673 3474. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000323 0.000001841 0.000001010 2 9 0.000000146 0.000002173 0.000001217 3 9 -0.000001723 -0.000000418 -0.000000552 4 8 -0.000000850 -0.000000403 0.000000427 5 7 0.000001142 -0.000000670 0.000000194 6 7 0.000001808 -0.000001303 0.000000201 7 7 0.000002142 -0.000001363 0.000000191 8 7 0.000000114 0.000000582 -0.000000174 9 7 -0.000000438 -0.000002876 -0.000002096 10 6 0.000002153 -0.000001486 -0.000000856 11 6 0.000002049 -0.000000397 -0.000000685 12 6 0.000000785 0.000000439 0.000000568 13 6 0.000000277 0.000000529 0.000000140 14 6 -0.000000609 0.000000951 0.000000702 15 6 -0.000001209 0.000001335 0.000000559 16 6 -0.000000437 0.000001181 0.000000979 17 6 0.000000717 0.000001080 0.000000829 18 6 -0.000000534 0.000000335 0.000000008 19 6 0.000000781 -0.000003097 -0.000001146 20 6 0.000000011 -0.000000433 -0.000000446 21 6 0.000000245 -0.000000208 0.000000117 22 6 -0.000000186 -0.000001049 -0.000000358 23 6 0.000000021 -0.000001663 -0.000001479 24 6 -0.000000464 -0.000001692 -0.000001369 25 6 -0.000000750 -0.000001053 -0.000000987 26 6 -0.000000301 0.000000110 0.000000704 27 6 -0.000000718 -0.000000057 0.000000126 28 6 -0.000000672 0.000000210 -0.000000779 29 6 -0.000000854 0.000000818 0.000000366 30 6 -0.000000286 0.000001602 0.000000799 31 6 -0.000000129 0.000001258 0.000000135 32 1 0.000002139 -0.000002433 -0.000000952 33 1 0.000001356 0.000000201 0.000000379 34 1 -0.000000049 -0.000000159 -0.000000983 35 1 -0.000000525 0.000001618 0.000001246 36 1 0.000000450 0.000001459 0.000000929 37 1 0.000000860 0.000000057 0.000000087 38 1 0.000000798 -0.000001276 -0.000000512 39 1 -0.000000899 -0.000002149 -0.000001645 40 1 -0.000000974 -0.000000832 -0.000000588 41 1 -0.000001020 -0.000000616 -0.000000538 42 1 -0.000001048 0.000000806 0.000000396 43 1 -0.000000008 0.000001881 0.000001171 44 1 0.000001827 0.000000742 0.000000980 45 1 0.000001254 0.000000174 0.000000400 46 1 -0.000002159 0.000000821 -0.000000080 47 1 -0.000002041 0.000001870 0.000000784 48 1 -0.000001871 0.000001558 0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 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 0.000000780 RMS 0.000000201 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 DE= -3.59D-11 DEPred=-1.68D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00083 0.00228 0.00417 0.00506 0.00764 Eigenvalues --- 0.00820 0.00970 0.01129 0.01276 0.01580 Eigenvalues --- 0.01710 0.01741 0.01799 0.01832 0.01952 Eigenvalues --- 0.02005 0.02045 0.02091 0.02122 0.02163 Eigenvalues --- 0.02170 0.02227 0.02281 0.02366 0.02423 Eigenvalues --- 0.02556 0.02625 0.02739 0.02844 0.03075 Eigenvalues --- 0.03103 0.03337 0.03872 0.04386 0.04584 Eigenvalues --- 0.04675 0.04902 0.05116 0.05501 0.05524 Eigenvalues --- 0.05690 0.06038 0.06457 0.06892 0.07246 Eigenvalues --- 0.07517 0.08508 0.08670 0.09906 0.10575 Eigenvalues --- 0.11736 0.12065 0.12863 0.13447 0.13634 Eigenvalues --- 0.14128 0.14670 0.14910 0.15012 0.15172 Eigenvalues --- 0.15411 0.15543 0.15647 0.15944 0.16301 Eigenvalues --- 0.16453 0.18013 0.18469 0.19349 0.20015 Eigenvalues --- 0.20513 0.20781 0.21003 0.21677 0.21905 Eigenvalues --- 0.22143 0.22666 0.22808 0.23244 0.23632 Eigenvalues --- 0.23876 0.24239 0.25302 0.26524 0.27144 Eigenvalues --- 0.27842 0.28613 0.29068 0.29477 0.30060 Eigenvalues --- 0.30601 0.31159 0.32181 0.32427 0.33876 Eigenvalues --- 0.33890 0.34222 0.34378 0.34478 0.34793 Eigenvalues --- 0.35039 0.35237 0.35360 0.35492 0.35651 Eigenvalues --- 0.35676 0.35980 0.36225 0.36321 0.36591 Eigenvalues --- 0.37480 0.38090 0.38192 0.39759 0.40551 Eigenvalues --- 0.41165 0.42039 0.42772 0.43155 0.43451 Eigenvalues --- 0.44180 0.44628 0.46111 0.46550 0.46974 Eigenvalues --- 0.47978 0.48665 0.48844 0.50113 0.50220 Eigenvalues --- 0.51236 0.53501 0.54740 0.57924 0.61586 Eigenvalues --- 0.61904 0.70788 1.27799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 263 262 261 260 259 RFO step: Lambda=-2.05399081D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.33244 0.39835 0.12789 0.14197 -0.00066 Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73545 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00001 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 0.00000 0.00000 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.537036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992882 7.927229 6.676607 2 9 0 -2.008221 10.811973 2.835795 3 9 0 2.410635 9.471190 -0.001272 4 8 0 1.072965 8.393577 4.469779 5 7 0 1.117566 11.168641 5.085065 6 7 0 2.150443 10.905414 5.917336 7 7 0 2.702117 12.547852 4.464197 8 7 0 -0.511195 7.358217 6.486000 9 7 0 3.789632 4.282814 11.979350 10 6 0 3.071532 11.757016 5.506404 11 6 0 1.466712 12.143124 4.227431 12 6 0 -0.104998 10.395906 5.144848 13 6 0 -0.064660 9.168949 4.192744 14 6 0 -1.365135 8.319000 4.371652 15 6 0 -1.373269 7.103724 3.433121 16 6 0 -1.499136 7.858963 5.799886 17 6 0 -2.209200 7.235586 8.040145 18 6 0 -0.890808 7.007276 7.765118 19 6 0 2.997915 4.745160 11.268979 20 6 0 0.109867 6.429486 8.681372 21 6 0 -0.108323 6.399036 10.064152 22 6 0 0.832872 5.844372 10.916437 23 6 0 2.017677 5.317026 10.389946 24 6 0 2.251550 5.349821 9.010911 25 6 0 1.300917 5.903306 8.167522 26 6 0 0.061700 9.652646 2.750727 27 6 0 1.187182 9.326279 1.996226 28 6 0 1.312086 9.800861 0.700738 29 6 0 0.351364 10.601343 0.105449 30 6 0 -0.777134 10.933134 0.846804 31 6 0 -0.900396 10.457883 2.141107 32 1 0 4.041873 11.813998 5.979015 33 1 0 0.798924 12.522169 3.467284 34 1 0 0.906305 7.948045 5.319919 35 1 0 -2.219956 8.956336 4.135339 36 1 0 -2.757685 7.021896 8.945358 37 1 0 -1.011579 6.826174 10.485612 38 1 0 0.658273 5.826253 11.985995 39 1 0 3.170438 4.941500 8.606022 40 1 0 1.475874 5.925079 7.098392 41 1 0 1.960851 8.706595 2.429079 42 1 0 0.483674 10.955188 -0.909699 43 1 0 -1.560759 11.556290 0.432866 44 1 0 -0.945935 11.045316 4.899815 45 1 0 -0.211082 10.061042 6.177040 46 1 0 -0.493694 6.482381 3.614196 47 1 0 -2.269529 6.501849 3.599614 48 1 0 -1.364729 7.426094 2.389533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903381 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649589 4.244084 4.789667 0.000000 5 N 5.471339 3.867424 5.515813 2.842806 0.000000 6 N 5.991651 5.176786 6.095459 3.092847 1.352331 7 N 7.660152 5.277523 5.430582 4.462305 2.190548 8 N 2.553209 5.243425 7.422025 2.765263 4.374336 9 N 9.348976 12.643165 13.128450 8.981777 10.103748 10 C 7.267308 5.816283 5.999690 4.047417 2.083674 11 C 6.607587 3.972879 5.090398 3.777945 1.344267 12 C 4.096405 3.021108 5.802246 2.419222 1.447534 13 C 4.035582 2.884140 4.879366 1.404329 2.488506 14 C 2.848835 2.997887 5.891218 2.441213 3.846195 15 C 3.717729 3.809340 5.631863 2.953378 5.045466 16 C 1.733372 4.214887 7.179068 2.944605 4.279260 17 C 1.718070 6.317926 9.539664 4.986087 5.938754 18 C 2.539662 6.326338 8.791315 4.078908 5.341649 19 C 8.191770 11.531965 12.235147 7.952704 9.112498 20 C 3.986147 7.606790 9.483343 4.745811 6.033943 21 C 4.704415 8.679446 10.821093 6.055629 7.003089 22 C 6.078720 9.901799 11.612042 6.936532 7.901506 23 C 6.760751 10.171897 11.197719 6.738399 7.949426 24 C 6.292541 9.279699 9.911127 5.592441 7.110335 25 C 4.975520 7.966976 8.982787 4.463934 6.104008 26 C 5.264986 2.373994 3.622695 2.358612 2.976949 27 C 6.429327 3.622535 2.346878 2.646024 3.597231 28 C 7.599623 4.074954 1.344735 4.030298 4.596845 29 C 7.843149 3.614802 2.351432 4.943917 5.070056 30 C 6.923266 2.342293 3.608100 4.795640 4.648463 31 C 5.599417 1.354713 4.065252 3.684864 3.639263 32 H 8.067304 6.891119 6.626728 4.774043 3.125253 33 H 6.766906 3.347179 4.892542 4.257389 2.133257 34 H 4.128523 4.781988 5.735682 0.974172 3.236051 35 H 2.848600 2.275309 6.230489 3.357361 4.115255 36 H 2.454012 7.228633 10.618510 6.048652 6.864032 37 H 4.432426 8.683294 11.343826 6.556853 7.249565 38 H 6.777509 10.756103 12.651123 7.953403 8.739273 39 H 7.115035 9.725044 9.756070 5.781413 7.442360 40 H 4.914904 7.361412 7.990865 3.628419 5.628216 41 H 6.571786 4.511270 2.587183 2.247394 3.718476 42 H 8.877332 4.500975 2.596280 5.987312 6.031963 43 H 7.362430 2.555054 4.506450 5.765061 5.382068 44 H 4.131519 2.333040 6.145331 3.360447 2.075467 45 H 3.541347 3.867496 6.737423 2.709973 2.045603 46 H 4.208550 4.652426 5.517220 2.615170 5.169202 47 H 3.467396 4.385073 6.609637 3.938031 5.954656 48 H 4.613136 3.475256 4.914442 3.347507 5.237780 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471052 6.430036 0.000000 9 N 9.126543 11.223683 7.624442 0.000000 10 C 1.320036 1.359442 5.757167 9.913546 0.000000 11 C 2.203450 1.321397 5.648768 11.281519 2.088133 12 C 2.437899 3.601951 3.345331 9.962352 3.474721 13 C 3.300941 4.375583 2.955870 9.968005 4.273113 14 C 4.630115 5.868074 2.474426 10.036907 5.726398 15 C 5.748106 6.878257 3.182454 10.375506 6.760761 16 C 4.755427 6.435858 1.302891 8.885139 6.014313 17 C 6.081155 8.070230 2.305130 7.760296 7.399277 18 C 5.278161 7.382626 1.379640 6.862140 6.584980 19 C 8.204086 10.357343 6.482192 1.159831 9.076278 20 C 5.642497 7.870116 2.463314 5.387535 6.872733 21 C 6.527293 8.778725 3.726326 4.831194 7.719618 22 C 7.234718 9.490106 4.871038 3.508658 8.321022 23 C 7.159047 9.373783 5.079611 2.595308 8.150649 24 C 6.359642 8.525683 4.247540 3.509392 7.348884 25 C 5.550326 7.734854 2.868455 4.832156 6.669524 26 C 3.994958 4.276681 4.420959 11.309291 4.591429 27 C 4.335509 4.331794 5.188046 11.483555 4.666970 28 C 5.397757 4.862281 6.539123 12.798210 5.478743 29 C 6.091566 5.321054 7.209251 13.882904 6.156721 30 C 5.855064 5.272384 6.682162 13.748298 6.099417 31 C 4.875224 4.768943 5.351402 12.526726 5.365555 32 H 2.099246 2.151317 6.390731 9.632568 1.080819 33 H 3.231602 2.148637 6.123353 12.218289 3.147732 34 H 3.263559 5.011529 1.927939 8.129915 4.385344 35 H 5.106350 6.101961 3.316543 10.930941 6.141944 36 H 6.952723 8.968078 3.347875 7.718488 8.259996 37 H 6.892585 9.098712 4.065753 5.634852 8.110333 38 H 8.053140 10.292455 5.827908 3.491083 9.109493 39 H 6.621004 8.673559 4.887682 3.492365 7.487902 40 H 5.162720 7.232135 2.525342 5.645730 6.252363 41 H 4.127795 4.409811 4.938395 10.682789 4.473099 42 H 7.027731 6.028004 8.283981 14.885481 6.964648 43 H 6.654027 5.950373 7.440822 14.657812 6.873078 44 H 3.262282 3.969340 4.037286 10.875516 4.124865 45 H 2.521351 4.195805 2.736930 9.113750 3.755215 46 H 5.644390 6.908375 3.002442 9.651984 6.641767 47 H 6.655777 7.875209 3.486593 10.576272 7.731724 48 H 6.075154 6.861186 4.184994 11.331913 6.939178 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345447 1.553561 0.000000 14 C 4.760680 2.549375 1.563859 0.000000 15 C 5.838833 3.921350 2.560203 1.535514 0.000000 16 C 5.442692 2.967958 2.521247 1.506467 2.487530 17 C 7.220321 4.774729 4.810347 3.917151 4.684106 18 C 6.667087 4.355012 4.256431 3.668953 4.359848 19 C 10.327529 8.891793 8.889453 8.909639 9.277433 20 C 7.370500 5.318426 5.261453 4.931488 5.495310 21 C 8.339220 6.338339 6.492131 6.137622 6.787286 22 C 9.209713 7.409946 7.554232 7.334114 7.902724 23 C 9.212804 7.603409 7.588067 7.528289 7.942810 24 C 8.345455 6.779583 6.570031 6.589322 6.879480 25 C 7.381540 5.594337 5.322413 5.229918 5.568378 26 C 3.218259 2.512377 1.526219 2.538084 3.003631 27 C 3.604307 3.567583 2.533092 3.629267 3.682435 28 C 4.236469 4.702374 3.806423 4.779021 4.685253 29 C 4.540025 5.064189 4.350955 5.133804 5.126509 30 C 4.234095 4.383327 3.849062 4.427640 4.659269 31 C 3.577147 3.107886 2.563010 3.125081 3.625367 32 H 3.131745 4.461318 5.201025 6.635839 7.615249 33 H 1.080481 2.855221 3.537817 4.813279 5.837734 34 H 4.371072 2.654318 1.924553 2.489229 3.077230 35 H 4.873973 2.750367 2.166517 1.092135 2.154567 36 H 8.144405 5.732763 5.869374 4.953833 5.684018 37 H 8.577686 6.487576 6.781256 6.303494 7.067212 38 H 10.037516 8.262300 8.510641 8.263545 8.883172 39 H 8.598728 7.242841 6.914782 7.064617 7.216605 40 H 6.848838 5.128722 4.619386 4.608395 4.789680 41 H 3.909984 3.807480 2.725249 3.871176 3.833230 42 H 5.363549 6.108753 5.433806 6.185487 6.094432 43 H 4.889650 5.066410 4.698340 5.102191 5.372339 44 H 2.734620 1.090390 2.190284 2.808466 4.227287 45 H 3.309234 1.090325 2.180527 2.761516 4.198274 46 H 6.021898 4.220149 2.781445 2.169406 1.092020 47 H 6.795412 4.715572 3.510936 2.171638 1.092362 48 H 5.800457 4.242460 2.824765 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226560 1.365988 0.000000 19 C 7.735000 6.613747 5.702314 0.000000 20 C 3.596561 2.537527 1.474690 4.227705 0.000000 21 C 4.716961 3.034816 2.503557 3.719628 1.400220 22 C 5.972933 4.411659 3.775477 2.453562 2.420870 23 C 6.316492 5.202781 4.266843 1.435478 2.792227 24 C 5.538423 4.939311 3.764781 2.453884 2.420967 25 C 4.155790 3.756610 2.486833 3.720234 1.399824 26 C 3.866637 6.243166 5.748858 10.259893 6.750083 27 C 4.882330 7.241227 6.555603 10.499969 7.364997 28 C 6.138017 8.535045 7.909635 11.835957 8.746543 29 C 6.585712 8.991341 8.551657 12.881130 9.539872 30 C 5.874081 8.213819 7.955397 12.695029 9.080201 31 C 4.527641 6.847979 6.598203 11.452078 7.747494 32 H 6.810078 8.017857 7.115200 8.890559 7.194190 33 H 5.698035 7.609719 7.193095 11.233160 8.048745 34 H 2.454476 4.196856 3.177052 7.072809 3.773553 35 H 2.120030 4.267155 4.329061 9.790251 5.699075 36 H 3.489788 1.079773 2.208713 6.611330 2.939982 37 H 4.822903 2.753584 2.729189 4.584793 2.161084 38 H 6.859611 5.077239 4.648684 2.675219 3.403700 39 H 6.179879 5.875675 4.633386 2.675753 3.403950 40 H 3.778453 4.022947 2.686420 4.593758 2.150866 41 H 4.904317 7.144037 6.284342 9.742295 6.906702 42 H 7.650926 10.059161 9.629520 13.899859 10.611802 43 H 6.517586 8.772666 8.654726 13.586551 9.854591 44 H 3.356934 5.096229 4.951643 9.788369 6.059767 45 H 2.578852 3.930246 3.508490 8.030200 4.422994 46 H 2.771847 4.806174 4.202781 8.590982 5.103269 47 H 2.697492 4.501148 4.416758 9.468426 5.611686 48 H 3.440341 5.716541 5.412664 10.250105 6.538723 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426573 1.399110 0.000000 25 C 2.414314 2.789099 2.407621 1.386129 0.000000 26 C 8.006315 9.043034 8.998951 7.905672 6.703348 27 C 8.679776 9.582242 9.339077 8.133320 7.057943 28 C 10.062977 10.965581 10.699692 9.473824 8.422822 29 C 10.818801 11.821086 11.682101 10.511729 9.379244 30 C 10.293924 11.396715 11.420298 10.344030 9.121972 31 C 8.937352 10.064547 10.148246 9.122569 7.868140 32 H 7.951999 8.385240 8.109521 7.360926 6.873040 33 H 9.046244 10.004199 10.065918 9.180659 8.133485 34 H 5.092804 5.979285 5.819157 4.709977 3.527821 35 H 6.793350 8.061474 8.385835 7.534755 6.162470 36 H 2.942580 4.261903 5.272334 5.281342 4.281183 37 H 1.084411 2.133434 3.385715 3.873290 3.401892 38 H 2.146911 1.083867 2.157466 3.408319 3.872940 39 H 3.873090 3.408432 2.156910 1.083981 2.147664 40 H 3.395592 3.872651 3.390812 2.142504 1.083569 41 H 8.240186 9.027730 8.652620 7.394117 6.420566 42 H 11.896823 12.887974 12.721007 11.531003 10.420429 43 H 11.021276 12.176237 12.283203 11.253303 9.998516 44 H 6.997135 8.149460 8.469820 7.717752 6.493575 45 H 5.341394 6.428998 6.724703 6.024200 4.851281 46 H 6.461996 7.449131 7.319551 6.159837 4.928360 47 H 6.817011 7.974526 8.117423 7.144891 5.828561 48 H 7.844309 8.946473 8.938426 7.825027 6.542913 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785981 2.380801 1.390396 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384296 32 H 5.561930 5.495509 6.274127 7.041958 7.094952 33 H 3.048133 3.539558 3.914413 3.897668 3.446144 34 H 3.196837 3.609065 4.993438 5.876958 5.635022 35 H 2.758252 4.039956 4.998502 5.055466 4.099259 36 H 7.296796 8.316405 9.605178 10.031082 9.209068 37 H 8.304777 9.118922 10.487705 11.129119 10.479919 38 H 10.014357 10.598368 11.982571 12.807929 12.337836 39 H 8.132873 8.176123 9.463635 10.594373 10.568276 40 H 5.898884 6.138697 7.481878 8.487239 8.320998 41 H 2.145982 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868879 3.377354 2.162254 1.083391 44 H 2.751988 3.992005 4.927431 4.986586 4.058075 45 H 3.461332 4.469253 5.690134 6.121477 5.430688 46 H 3.332360 3.678440 4.770890 5.476429 5.248618 47 H 4.010331 4.743111 5.667003 5.990335 5.426001 48 H 2.668838 3.205876 3.956878 4.271325 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402703 0.000000 33 H 2.984579 4.162574 0.000000 34 H 4.434895 5.021134 4.936233 0.000000 35 H 2.823622 7.125719 4.719650 3.491903 0.000000 36 H 7.845595 8.831615 8.538838 5.237021 5.212245 37 H 9.101233 8.409826 9.218416 5.623278 6.806154 38 H 10.991053 9.131574 10.836212 7.000006 8.928293 39 H 9.423231 7.408900 9.460299 4.996407 8.072315 40 H 7.125142 6.520485 7.560741 2.753138 5.623821 41 H 3.366996 5.156419 4.121474 3.169294 4.522481 42 H 3.386795 7.800816 4.659699 6.930344 6.062790 43 H 2.135572 7.887692 3.963423 6.556609 4.571937 44 H 2.820926 5.160792 2.697735 3.633231 2.563472 45 H 4.113562 4.604313 3.797372 2.539284 3.069934 46 H 4.259109 7.388496 6.178307 2.649087 3.061376 47 H 4.433054 8.585701 6.758488 3.890611 2.512761 48 H 3.077184 7.833865 5.640294 3.743954 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726924 2.457518 0.000000 39 H 6.291728 4.957229 4.303251 0.000000 40 H 4.747348 4.297982 4.956500 2.472230 0.000000 41 H 8.219774 8.790850 10.066167 7.334417 5.456604 42 H 11.095014 12.212193 13.879315 11.572904 9.508732 43 H 9.718842 11.123547 13.085573 11.529968 9.239098 44 H 5.986381 7.000471 8.945728 8.242394 6.075831 45 H 4.835822 5.446922 7.241075 6.598813 4.560800 46 H 5.817046 6.899475 8.476116 6.381105 4.040966 47 H 5.393119 7.007467 8.908414 7.555928 5.157728 48 H 6.714354 8.125953 9.937007 8.086142 5.700476 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474769 5.983507 4.537922 0.000000 45 H 4.538616 7.176633 6.087112 1.772035 0.000000 46 H 3.518013 6.436371 6.083095 4.762112 4.410766 47 H 4.911941 6.909866 6.006498 4.907699 4.852647 48 H 3.563808 5.172623 4.574439 4.424440 4.755950 46 47 48 46 H 0.000000 47 H 1.776002 0.000000 48 H 1.774570 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729773 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4911353382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4486796767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000004 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3247 386. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3457 3381. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 0.000002001 0.000001228 2 9 0.000000522 0.000001776 0.000000927 3 9 -0.000001662 -0.000000339 -0.000000619 4 8 -0.000000904 -0.000000071 -0.000000480 5 7 0.000001487 0.000000231 -0.000000460 6 7 0.000002354 -0.000001792 -0.000000259 7 7 0.000001897 -0.000001380 -0.000000227 8 7 0.000000035 0.000000443 0.000001270 9 7 -0.000000601 -0.000002877 -0.000002294 10 6 0.000002125 -0.000001683 -0.000000024 11 6 0.000001881 -0.000000202 -0.000000307 12 6 0.000000819 0.000000397 0.000000620 13 6 0.000000018 0.000000299 0.000000172 14 6 -0.000000663 0.000000326 0.000000562 15 6 -0.000000878 0.000001404 0.000000603 16 6 -0.000000819 0.000001358 0.000000075 17 6 0.000000960 0.000001401 0.000000386 18 6 -0.000000394 0.000000181 -0.000000111 19 6 0.000000723 -0.000002895 -0.000001356 20 6 -0.000000325 -0.000000171 0.000000374 21 6 0.000000411 -0.000000403 -0.000000381 22 6 0.000000264 -0.000000991 -0.000000549 23 6 -0.000000445 -0.000001745 -0.000000672 24 6 -0.000000588 -0.000001662 -0.000001882 25 6 -0.000000008 -0.000001337 -0.000000718 26 6 -0.000000655 0.000000818 0.000000329 27 6 -0.000000315 0.000000097 -0.000000541 28 6 -0.000000903 -0.000000178 0.000000025 29 6 -0.000001226 0.000000731 0.000000357 30 6 0.000000181 0.000001583 0.000000307 31 6 -0.000000215 0.000001011 0.000001632 32 1 0.000002032 -0.000002263 -0.000000964 33 1 0.000001590 -0.000000075 0.000000437 34 1 -0.000000540 -0.000000414 -0.000000193 35 1 -0.000000428 0.000002039 0.000001003 36 1 0.000000630 0.000001423 0.000000816 37 1 0.000000828 0.000000158 0.000000161 38 1 0.000000880 -0.000001142 -0.000000493 39 1 -0.000000884 -0.000002426 -0.000001680 40 1 -0.000000944 -0.000001051 -0.000000615 41 1 -0.000001019 -0.000000522 -0.000000589 42 1 -0.000000997 0.000000896 0.000000400 43 1 -0.000000130 0.000001919 0.000001144 44 1 0.000001398 0.000000579 0.000000763 45 1 0.000001190 0.000000219 0.000000814 46 1 -0.000002438 0.000000943 -0.000000095 47 1 -0.000002062 0.000001834 0.000000751 48 1 -0.000001831 0.000001554 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000983 RMS 0.000000220 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 DE= -4.27D-11 DEPred=-2.54D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00205 0.00383 0.00398 0.00557 0.00768 Eigenvalues --- 0.00831 0.01080 0.01370 0.01468 0.01634 Eigenvalues --- 0.01704 0.01785 0.01829 0.01888 0.01927 Eigenvalues --- 0.02020 0.02072 0.02105 0.02146 0.02156 Eigenvalues --- 0.02181 0.02251 0.02286 0.02415 0.02451 Eigenvalues --- 0.02508 0.02613 0.02760 0.02944 0.03226 Eigenvalues --- 0.03312 0.03544 0.03806 0.04306 0.04708 Eigenvalues --- 0.04891 0.04952 0.05044 0.05395 0.05535 Eigenvalues --- 0.05646 0.06086 0.06694 0.07280 0.07464 Eigenvalues --- 0.07637 0.08380 0.08875 0.09431 0.10642 Eigenvalues --- 0.11900 0.12438 0.13254 0.13493 0.13844 Eigenvalues --- 0.14173 0.14675 0.14864 0.15049 0.15173 Eigenvalues --- 0.15408 0.15595 0.15676 0.15773 0.16133 Eigenvalues --- 0.16659 0.17978 0.18446 0.19336 0.19846 Eigenvalues --- 0.20068 0.20631 0.21219 0.21736 0.22033 Eigenvalues --- 0.22556 0.22601 0.22898 0.23199 0.23650 Eigenvalues --- 0.24067 0.24413 0.25319 0.26648 0.26959 Eigenvalues --- 0.28479 0.28719 0.28963 0.29483 0.30023 Eigenvalues --- 0.30648 0.30900 0.31216 0.33262 0.33563 Eigenvalues --- 0.34160 0.34230 0.34344 0.34597 0.34859 Eigenvalues --- 0.35055 0.35251 0.35380 0.35539 0.35636 Eigenvalues --- 0.35740 0.36032 0.36259 0.36354 0.36511 Eigenvalues --- 0.37060 0.37903 0.38323 0.39144 0.40057 Eigenvalues --- 0.40961 0.42228 0.42936 0.43135 0.43875 Eigenvalues --- 0.43978 0.45516 0.45986 0.46524 0.47415 Eigenvalues --- 0.47600 0.48913 0.49148 0.49588 0.50198 Eigenvalues --- 0.50984 0.52185 0.52635 0.54142 0.60038 Eigenvalues --- 0.62421 0.66411 1.26748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 264 263 262 261 260 RFO step: Lambda=-2.77661389D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09132 0.27566 0.30311 0.23144 0.09847 Iteration 1 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11268 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25582 0.00000 0.00000 0.00000 0.00000 2.25582 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 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0.00000 0.01597 D89 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00300 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 -0.00001 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02230 D106 3.10856 0.00000 0.00000 0.00000 0.00000 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.165048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927239 6.676612 2 9 0 -2.008222 10.811967 2.835793 3 9 0 2.410636 9.471192 -0.001273 4 8 0 1.072968 8.393579 4.469781 5 7 0 1.117566 11.168652 5.085054 6 7 0 2.150450 10.905431 5.917321 7 7 0 2.702102 12.547880 4.464185 8 7 0 -0.511189 7.358222 6.486004 9 7 0 3.789618 4.282784 11.979356 10 6 0 3.071528 11.757045 5.506389 11 6 0 1.466700 12.143140 4.227422 12 6 0 -0.104993 10.395910 5.144847 13 6 0 -0.064656 9.168951 4.192746 14 6 0 -1.365131 8.319001 4.371654 15 6 0 -1.373261 7.103724 3.433125 16 6 0 -1.499131 7.858968 5.799889 17 6 0 -2.209193 7.235596 8.040149 18 6 0 -0.890802 7.007280 7.765121 19 6 0 2.997904 4.745134 11.268983 20 6 0 0.109869 6.429483 8.681375 21 6 0 -0.108322 6.399034 10.064155 22 6 0 0.832867 5.844364 10.916441 23 6 0 2.017668 5.317006 10.389951 24 6 0 2.251543 5.349798 9.010915 25 6 0 1.300916 5.903292 8.167526 26 6 0 0.061704 9.652647 2.750728 27 6 0 1.187187 9.326283 1.996228 28 6 0 1.312086 9.800860 0.700738 29 6 0 0.351360 10.601334 0.105447 30 6 0 -0.777137 10.933125 0.846802 31 6 0 -0.900396 10.457878 2.141107 32 1 0 4.041870 11.814036 5.978997 33 1 0 0.798905 12.522180 3.467278 34 1 0 0.906308 7.948046 5.319920 35 1 0 -2.219952 8.956336 4.135339 36 1 0 -2.757676 7.021907 8.945363 37 1 0 -1.011575 6.826181 10.485613 38 1 0 0.658268 5.826247 11.985999 39 1 0 3.170427 4.941468 8.606027 40 1 0 1.475873 5.925062 7.098397 41 1 0 1.960859 8.706604 2.429082 42 1 0 0.483667 10.955176 -0.909703 43 1 0 -1.560765 11.556277 0.432862 44 1 0 -0.945936 11.045314 4.899816 45 1 0 -0.211070 10.061049 6.177042 46 1 0 -0.493691 6.482377 3.614207 47 1 0 -2.269525 6.501853 3.599613 48 1 0 -1.364713 7.426092 2.389537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903375 0.000000 3 F 8.727879 5.419680 0.000000 4 O 4.649587 4.244084 4.789669 0.000000 5 N 5.471339 3.867422 5.515807 2.842812 0.000000 6 N 5.991658 5.176785 6.095448 3.092853 1.352332 7 N 7.660152 5.277519 5.430587 4.462322 2.190548 8 N 2.553210 5.243424 7.422026 2.765262 4.374344 9 N 9.348976 12.643176 13.128466 8.981789 10.103783 10 C 7.267313 5.816281 5.999687 4.047431 2.083674 11 C 6.607584 3.972875 5.090401 3.777958 1.344267 12 C 4.096402 3.021112 5.802245 2.419222 1.447535 13 C 4.035580 2.884141 4.879366 1.404329 2.488507 14 C 2.848835 2.997885 5.891218 2.441212 3.846198 15 C 3.717733 3.809337 5.631862 2.953375 5.045467 16 C 1.733372 4.214883 7.179068 2.944603 4.279264 17 C 1.718069 6.317922 9.539663 4.986084 5.938758 18 C 2.539664 6.326337 8.791315 4.078907 5.341659 19 C 8.191771 11.531975 12.235161 7.952715 9.112532 20 C 3.986148 7.606793 9.483348 4.745814 6.033962 21 C 4.704413 8.679447 10.821097 6.055632 7.003107 22 C 6.078719 9.901805 11.612050 6.936539 7.901530 23 C 6.760751 10.171907 11.197732 6.738410 7.949457 24 C 6.292543 9.279710 9.911142 5.592454 7.110369 25 C 4.975523 7.966985 8.982798 4.463945 6.104037 26 C 5.264984 2.373995 3.622695 2.358612 2.976944 27 C 6.429327 3.622536 2.346878 2.646025 3.597224 28 C 7.599621 4.074954 1.344735 4.030299 4.596839 29 C 7.843144 3.614801 2.351431 4.943917 5.070050 30 C 6.923261 2.342293 3.608099 4.795640 4.648457 31 C 5.599412 1.354713 4.065252 3.684863 3.639258 32 H 8.067312 6.891117 6.626724 4.774059 3.125253 33 H 6.766898 3.347172 4.892551 4.257401 2.133256 34 H 4.128520 4.781988 5.735684 0.974172 3.236062 35 H 2.848600 2.275305 6.230488 3.357360 4.115256 36 H 2.454012 7.228629 10.618509 6.048648 6.864036 37 H 4.432423 8.683291 11.343826 6.556850 7.249575 38 H 6.777508 10.756107 12.651130 7.953408 8.739296 39 H 7.115039 9.725059 9.756090 5.781431 7.442400 40 H 4.914909 7.361422 7.990877 3.628433 5.628247 41 H 6.571789 4.511271 2.587184 2.247396 3.718469 42 H 8.877327 4.500973 2.596279 5.987312 6.031958 43 H 7.362423 2.555053 4.506449 5.765061 5.382064 44 H 4.131508 2.333044 6.145332 3.360446 2.075468 45 H 3.541350 3.867503 6.737421 2.709972 2.045604 46 H 4.208548 4.652428 5.517230 2.615172 5.169209 47 H 3.467403 4.385063 6.609634 3.938030 5.954657 48 H 4.613142 3.475254 4.914434 3.347497 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471065 6.430050 0.000000 9 N 9.126587 11.223737 7.624445 0.000000 10 C 1.320036 1.359443 5.757183 9.913603 0.000000 11 C 2.203451 1.321397 5.648777 11.281561 2.088134 12 C 2.437899 3.601952 3.345332 9.962369 3.474721 13 C 3.300942 4.375590 2.955870 9.968016 4.273119 14 C 4.630120 5.868079 2.474427 10.036912 5.726405 15 C 5.748109 6.878263 3.182453 10.375504 6.760768 16 C 4.755436 6.435865 1.302892 8.885142 6.014322 17 C 6.081166 8.070235 2.305129 7.760294 7.399288 18 C 5.278178 7.382640 1.379640 6.862141 6.584998 19 C 8.204129 10.357394 6.482195 1.159830 9.076333 20 C 5.642524 7.870142 2.463315 5.387536 6.872764 21 C 6.527320 8.778750 3.726326 4.831195 7.719648 22 C 7.234752 9.490141 4.871039 3.508659 8.321062 23 C 7.159088 9.373830 5.079614 2.595309 8.150699 24 C 6.359686 8.525734 4.247544 3.509392 7.348938 25 C 5.550363 7.734895 2.868460 4.832156 6.669569 26 C 3.994952 4.276682 4.420959 11.309303 4.591427 27 C 4.335499 4.331797 5.188047 11.483569 4.666966 28 C 5.397747 4.862283 6.539123 12.798224 5.478739 29 C 6.091558 5.321055 7.209250 13.882917 6.156716 30 C 5.855057 5.272380 6.682160 13.748310 6.099412 31 C 4.875218 4.768940 5.351400 12.526737 5.365551 32 H 2.099246 2.151316 6.390750 9.632636 1.080819 33 H 3.231603 2.148637 6.123358 12.218325 3.147733 34 H 3.263572 5.011550 1.927937 8.129926 4.385365 35 H 5.106353 6.101962 3.316544 10.930947 6.141947 36 H 6.952734 8.968082 3.347873 7.718482 8.260006 37 H 6.892603 9.098726 4.065750 5.634854 8.110353 38 H 8.053172 10.292487 5.827909 3.491084 9.109530 39 H 6.621054 8.673620 4.887689 3.492364 7.487966 40 H 5.162758 7.232179 2.525349 5.645729 6.252410 41 H 4.127783 4.409817 4.938398 10.682802 4.473097 42 H 7.027723 6.028004 8.283979 14.885495 6.964643 43 H 6.654022 5.950368 7.440820 14.657824 6.873073 44 H 3.262283 3.969339 4.037281 10.875529 4.124865 45 H 2.521352 4.195804 2.736933 9.113763 3.755214 46 H 5.644398 6.908392 3.002438 9.651977 6.641782 47 H 6.655784 7.875214 3.486598 10.576274 7.731733 48 H 6.075149 6.861185 4.184992 11.331908 6.939176 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345452 1.553561 0.000000 14 C 4.760683 2.549377 1.563860 0.000000 15 C 5.838836 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967958 2.521246 1.506466 2.487531 17 C 7.220323 4.774727 4.810344 3.917149 4.684105 18 C 6.667097 4.355014 4.256431 3.668953 4.359846 19 C 10.327568 8.891810 8.889464 8.909643 9.277430 20 C 7.370520 5.318434 5.261458 4.931490 5.495307 21 C 8.339239 6.338345 6.492133 6.137622 6.787284 22 C 9.209740 7.409956 7.554238 7.334116 7.902721 23 C 9.212841 7.603425 7.588077 7.528293 7.942807 24 C 8.345495 6.779601 6.570043 6.589327 6.879477 25 C 7.381572 5.594353 5.322424 5.229923 5.568376 26 C 3.218259 2.512376 1.526219 2.538084 3.003631 27 C 3.604308 3.567581 2.533092 3.629269 3.682437 28 C 4.236471 4.702373 3.806423 4.779020 4.685251 29 C 4.540025 5.064189 4.350954 5.133801 5.126504 30 C 4.234091 4.383329 3.849062 4.427637 4.659265 31 C 3.577144 3.107887 2.563009 3.125079 3.625364 32 H 3.131745 4.461319 5.201031 6.635848 7.615258 33 H 1.080481 2.855222 3.537822 4.813279 5.837734 34 H 4.371087 2.654320 1.924553 2.489226 3.077225 35 H 4.873971 2.750369 2.166518 1.092136 2.154568 36 H 8.144406 5.732760 5.869371 4.953831 5.684018 37 H 8.577695 6.487575 6.781254 6.303491 7.067208 38 H 10.037540 8.262309 8.510645 8.263547 8.883170 39 H 8.598776 7.242864 6.914798 7.064625 7.216604 40 H 6.848874 5.128740 4.619400 4.608402 4.789679 41 H 3.909987 3.807476 2.725250 3.871179 3.833234 42 H 5.363549 6.108754 5.433806 6.185484 6.094426 43 H 4.889646 5.066412 4.698339 5.102187 5.372333 44 H 2.734620 1.090390 2.190282 2.808462 4.227283 45 H 3.309234 1.090326 2.180529 2.761524 4.198279 46 H 6.021911 4.220153 2.781450 2.169406 1.092019 47 H 6.795413 4.715573 3.510935 2.171636 1.092362 48 H 5.800453 4.242458 2.824760 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613745 5.702315 0.000000 20 C 3.596563 2.537526 1.474691 4.227706 0.000000 21 C 4.716961 3.034813 2.503557 3.719629 1.400220 22 C 5.972935 4.411656 3.775477 2.453564 2.420870 23 C 6.316495 5.202779 4.266844 1.435479 2.792227 24 C 5.538427 4.939310 3.764782 2.453884 2.420967 25 C 4.155795 3.756610 2.486834 3.720234 1.399825 26 C 3.866636 6.243163 5.748858 10.259904 6.750087 27 C 4.882331 7.241226 6.555603 10.499981 7.365002 28 C 6.138015 8.535042 7.909634 11.835969 8.746547 29 C 6.585709 8.991336 8.551655 12.881142 9.539874 30 C 5.874078 8.213815 7.955396 12.695040 9.080204 31 C 4.527638 6.847974 6.598201 11.452088 7.747497 32 H 6.810091 8.017871 7.115223 8.890624 7.194226 33 H 5.698033 7.609715 7.193100 11.233194 8.048759 34 H 2.454473 4.196853 3.177050 7.072819 3.773556 35 H 2.120030 4.267154 4.329062 9.790257 5.699079 36 H 3.489787 1.079773 2.208711 6.611325 2.939978 37 H 4.822900 2.753580 2.729187 4.584796 2.161083 38 H 6.859612 5.077236 4.648685 2.675222 3.403700 39 H 6.179886 5.875674 4.633388 2.675751 3.403951 40 H 3.778460 4.022947 2.686422 4.593757 2.150866 41 H 4.904320 7.144037 6.284344 9.742308 6.906707 42 H 7.650923 10.059156 9.629518 13.899871 10.611805 43 H 6.517582 8.772660 8.654724 13.586562 9.854593 44 H 3.356926 5.096220 4.951639 9.788382 6.059769 45 H 2.578858 3.930248 3.508495 8.030214 4.423003 46 H 2.771844 4.806168 4.202774 8.590975 5.103262 47 H 2.697496 4.501153 4.416763 9.468427 5.611690 48 H 3.440342 5.716542 5.412661 10.250100 6.538720 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006317 9.043040 8.998961 7.905684 6.703358 27 C 8.679779 9.582249 9.339089 8.133334 7.057954 28 C 10.062980 10.965587 10.699703 9.473837 8.422831 29 C 10.818803 11.821092 11.682111 10.511741 9.379252 30 C 10.293925 11.396720 11.420307 10.344041 9.121980 31 C 8.937353 10.064552 10.148255 9.122580 7.868148 32 H 7.952035 8.385287 8.109581 7.360990 6.873092 33 H 9.046256 10.004219 10.065948 9.180693 8.133512 34 H 5.092806 5.979291 5.819167 4.709989 3.527831 35 H 6.793352 8.061478 8.385840 7.534761 6.162477 36 H 2.942574 4.261896 5.272327 5.281337 4.281179 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142503 1.083569 41 H 8.240190 9.027737 8.652632 7.394131 6.420578 42 H 11.896825 12.887980 12.721018 11.531015 10.420437 43 H 11.021277 12.176242 12.283212 11.253314 9.998524 44 H 6.997135 8.149466 8.469830 7.717765 6.493586 45 H 5.341400 6.429008 6.724717 6.024216 4.851296 46 H 6.461988 7.449124 7.319544 6.159830 4.928353 47 H 6.817014 7.974528 8.117424 7.144892 5.828563 48 H 7.844306 8.946470 8.938421 7.825022 6.542909 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561929 5.495505 6.274123 7.041953 7.094946 33 H 3.048135 3.539563 3.914420 3.897673 3.446143 34 H 3.196837 3.609066 4.993438 5.876958 5.635022 35 H 2.758251 4.039957 4.998500 5.055462 4.099254 36 H 7.296793 8.316403 9.605175 10.031078 9.209064 37 H 8.304775 9.118921 10.487703 11.129116 10.479916 38 H 10.014362 10.598374 11.982577 12.807934 12.337840 39 H 8.132890 8.176141 9.463653 10.594390 10.568292 40 H 5.898897 6.138710 7.481890 8.487249 8.321009 41 H 2.145983 1.081634 2.146037 3.402906 3.867509 42 H 3.908119 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162253 1.083392 44 H 2.751988 3.992005 4.927433 4.986589 4.058079 45 H 3.461333 4.469251 5.690133 6.121479 5.430691 46 H 3.332368 3.678452 4.770898 5.476433 5.248622 47 H 4.010329 4.743112 5.666998 5.990324 5.425990 48 H 2.668833 3.205872 3.956870 4.271315 3.876152 31 32 33 34 35 31 C 0.000000 32 H 6.402699 0.000000 33 H 2.984576 4.162574 0.000000 34 H 4.434894 5.021157 4.936245 0.000000 35 H 2.823618 7.125724 4.719644 3.491902 0.000000 36 H 7.845590 8.831628 8.538834 5.237017 5.212245 37 H 9.101229 8.409851 9.218419 5.623276 6.806153 38 H 10.991057 9.131618 10.836231 7.000011 8.928296 39 H 9.423246 7.408974 9.460341 4.996424 8.072323 40 H 7.125152 6.520538 7.560772 2.753152 5.623829 41 H 3.366997 5.156417 4.121481 3.169295 4.522483 42 H 3.386794 7.800810 4.659704 6.930344 6.062785 43 H 2.135572 7.887686 3.963420 6.556609 4.571931 44 H 2.820927 5.160792 2.697734 3.633230 2.563468 45 H 4.113565 4.604312 3.797372 2.539286 3.069943 46 H 4.259113 7.388514 6.178318 2.649083 3.061377 47 H 4.433045 8.585713 6.758484 3.890610 2.512757 48 H 3.077180 7.833864 5.640291 3.743944 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726917 2.457520 0.000000 39 H 6.291723 4.957230 4.303252 0.000000 40 H 4.747345 4.297982 4.956500 2.472230 0.000000 41 H 8.219774 8.790850 10.066174 7.334436 5.456618 42 H 11.095009 12.212190 13.879320 11.572921 9.508742 43 H 9.718836 11.123544 13.085577 11.529983 9.239107 44 H 5.986372 7.000465 8.945731 8.242413 6.075844 45 H 4.835823 5.446922 7.241083 6.598833 4.560817 46 H 5.817039 6.899466 8.476109 6.381100 4.040960 47 H 5.393124 7.007469 8.908417 7.555929 5.157730 48 H 6.714355 8.125949 9.937004 8.086137 5.700472 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474767 5.983511 4.537927 0.000000 45 H 4.538612 7.176634 6.087117 1.772035 0.000000 46 H 3.518029 6.436375 6.083097 4.762112 4.410771 47 H 4.911946 6.909854 6.006484 4.907693 4.852655 48 H 3.563805 5.172613 4.574433 4.424437 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319492 0.0729771 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 3126.4901121741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4476565315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000010 0.000004 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2929 902. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000090 0.000001844 0.000001215 2 9 0.000000390 0.000001855 0.000001289 3 9 -0.000001583 -0.000000449 -0.000000610 4 8 -0.000000404 -0.000000309 -0.000000345 5 7 0.000001355 -0.000000519 0.000000135 6 7 0.000001665 -0.000001171 -0.000000164 7 7 0.000002045 -0.000001514 -0.000000354 8 7 -0.000000323 0.000000286 0.000000135 9 7 -0.000000102 -0.000003069 -0.000002047 10 6 0.000001974 -0.000001609 -0.000000704 11 6 0.000001983 -0.000000299 0.000000131 12 6 0.000000999 0.000000287 0.000000427 13 6 -0.000000002 0.000000433 0.000000281 14 6 -0.000000508 0.000001157 0.000000643 15 6 -0.000001699 0.000001399 0.000000446 16 6 -0.000000296 0.000001111 0.000000583 17 6 0.000000214 0.000001128 0.000000818 18 6 -0.000000078 0.000000450 0.000000316 19 6 -0.000000104 -0.000002612 -0.000001424 20 6 -0.000000037 -0.000000356 -0.000000257 21 6 0.000000484 -0.000000468 -0.000000196 22 6 0.000000316 -0.000001041 -0.000000608 23 6 0.000000017 -0.000001725 -0.000001207 24 6 -0.000000639 -0.000001639 -0.000001271 25 6 -0.000000594 -0.000000997 -0.000000750 26 6 -0.000000345 0.000000546 0.000000277 27 6 -0.000000851 -0.000000075 -0.000000182 28 6 -0.000000949 0.000000103 -0.000000306 29 6 -0.000000776 0.000000879 0.000000311 30 6 -0.000000249 0.000001377 0.000000790 31 6 -0.000000082 0.000001255 0.000000723 32 1 0.000002180 -0.000002370 -0.000000954 33 1 0.000001711 0.000000019 0.000000422 34 1 -0.000000476 -0.000000288 -0.000000312 35 1 -0.000000247 0.000001766 0.000001057 36 1 0.000000406 0.000001387 0.000000922 37 1 0.000000868 0.000000046 0.000000288 38 1 0.000000841 -0.000001195 -0.000000502 39 1 -0.000000967 -0.000002222 -0.000001629 40 1 -0.000000960 -0.000000958 -0.000000810 41 1 -0.000001077 -0.000000565 -0.000000590 42 1 -0.000000934 0.000000879 0.000000332 43 1 -0.000000058 0.000001949 0.000001195 44 1 0.000001330 0.000000910 0.000000842 45 1 0.000001230 0.000000208 0.000000471 46 1 -0.000001952 0.000000807 0.000000010 47 1 -0.000001949 0.000001872 0.000000699 48 1 -0.000001859 0.000001496 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000282 RMS 0.000000063 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 DE= 1.96D-11 DEPred=-4.17D-11 R=-4.69D-01 Trust test=-4.69D-01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00005 0.00031 0.00250 0.00372 Eigenvalues --- 0.00468 0.00623 0.00679 0.00905 0.01153 Eigenvalues --- 0.01368 0.01445 0.01510 0.01728 0.01811 Eigenvalues --- 0.01833 0.01921 0.02017 0.02037 0.02072 Eigenvalues --- 0.02100 0.02126 0.02206 0.02247 0.02272 Eigenvalues --- 0.02369 0.02480 0.02580 0.02597 0.02753 Eigenvalues --- 0.03045 0.03293 0.03486 0.03577 0.03958 Eigenvalues --- 0.04394 0.04481 0.04531 0.04719 0.04962 Eigenvalues --- 0.05480 0.05747 0.06044 0.06344 0.06921 Eigenvalues --- 0.06960 0.07592 0.07882 0.08690 0.10282 Eigenvalues --- 0.10905 0.11604 0.11941 0.12697 0.13268 Eigenvalues --- 0.13550 0.13797 0.13971 0.14576 0.14874 Eigenvalues --- 0.15026 0.15308 0.15440 0.15576 0.15915 Eigenvalues --- 0.16066 0.17354 0.17560 0.18434 0.18865 Eigenvalues --- 0.19132 0.20036 0.20617 0.21003 0.21449 Eigenvalues --- 0.21730 0.22322 0.22564 0.22702 0.23319 Eigenvalues --- 0.24072 0.24338 0.24426 0.25693 0.25976 Eigenvalues --- 0.27275 0.27564 0.27599 0.28703 0.30014 Eigenvalues --- 0.30507 0.30758 0.31725 0.32574 0.32945 Eigenvalues --- 0.33272 0.33623 0.34045 0.34256 0.34327 Eigenvalues --- 0.34683 0.35010 0.35151 0.35437 0.35482 Eigenvalues --- 0.35608 0.35727 0.35794 0.35933 0.36316 Eigenvalues --- 0.36492 0.36587 0.37774 0.38699 0.38995 Eigenvalues --- 0.40032 0.40676 0.41138 0.42092 0.42140 Eigenvalues --- 0.43451 0.44529 0.45399 0.45518 0.46766 Eigenvalues --- 0.47227 0.47423 0.48395 0.49026 0.49943 Eigenvalues --- 0.51377 0.52036 0.53781 0.58816 0.59896 Eigenvalues --- 0.64251 0.66604 1.25508 Eigenvalue 1 is 7.86D-12 Eigenvector: D36 D37 D57 D58 D38 1 -0.22659 -0.22447 0.21634 0.20849 -0.20187 D30 D31 D33 D34 D59 1 -0.20061 -0.19848 -0.19674 -0.19462 0.18305 Eigenvalue 2 is 5.23D-05 Eigenvector: D56 D62 D54 D55 D59 1 0.24074 0.22841 0.22538 0.22173 0.21351 D60 D61 D57 D58 D36 1 0.21305 0.20940 0.19816 0.19450 0.18082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 265 264 263 262 261 RFO step: Lambda=-2.09709823D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.85183 0.22314 -0.10022 -0.05055 0.07580 Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56003 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.655651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992883 7.927223 6.676600 2 9 0 -2.008226 10.811966 2.835797 3 9 0 2.410632 9.471218 -0.001281 4 8 0 1.072953 8.393555 4.469765 5 7 0 1.117579 11.168626 5.085071 6 7 0 2.150459 10.905374 5.917330 7 7 0 2.702136 12.547839 4.464223 8 7 0 -0.511192 7.358222 6.485996 9 7 0 3.789651 4.282872 11.979369 10 6 0 3.071549 11.756981 5.506415 11 6 0 1.466727 12.143120 4.227452 12 6 0 -0.104990 10.395897 5.144845 13 6 0 -0.064661 9.168943 4.192736 14 6 0 -1.365140 8.319001 4.371646 15 6 0 -1.373283 7.103727 3.433112 16 6 0 -1.499136 7.858962 5.799879 17 6 0 -2.209196 7.235579 8.040134 18 6 0 -0.890803 7.007271 7.765110 19 6 0 2.997923 4.745191 11.268992 20 6 0 0.109870 6.429487 8.681370 21 6 0 -0.108333 6.399026 10.064149 22 6 0 0.832859 5.844367 10.916439 23 6 0 2.017675 5.317036 10.389957 24 6 0 2.251561 5.349838 9.010923 25 6 0 1.300930 5.903317 8.167529 26 6 0 0.061698 9.652646 2.750721 27 6 0 1.187182 9.326288 1.996219 28 6 0 1.312080 9.800875 0.700732 29 6 0 0.351351 10.601350 0.105446 30 6 0 -0.777145 10.933136 0.846804 31 6 0 -0.900401 10.457881 2.141107 32 1 0 4.041891 11.813953 5.979025 33 1 0 0.798936 12.522183 3.467317 34 1 0 0.906293 7.948038 5.319913 35 1 0 -2.219959 8.956343 4.135337 36 1 0 -2.757680 7.021892 8.945348 37 1 0 -1.011594 6.826158 10.485604 38 1 0 0.658250 5.826243 11.985995 39 1 0 3.170455 4.941526 8.606040 40 1 0 1.475897 5.925093 7.098402 41 1 0 1.960854 8.706607 2.429068 42 1 0 0.483655 10.955196 -0.909703 43 1 0 -1.560776 11.556285 0.432866 44 1 0 -0.945922 11.045311 4.899808 45 1 0 -0.211082 10.061035 6.177037 46 1 0 -0.493721 6.482371 3.614193 47 1 0 -2.269554 6.501865 3.599598 48 1 0 -1.364732 7.426099 2.389524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903373 0.000000 3 F 8.727886 5.419679 0.000000 4 O 4.649582 4.244081 4.789675 0.000000 5 N 5.471340 3.867441 5.515810 2.842818 0.000000 6 N 5.991648 5.176798 6.095445 3.092846 1.352331 7 N 7.660154 5.277550 5.430588 4.462325 2.190548 8 N 2.553210 5.243416 7.422033 2.765253 4.374319 9 N 9.348979 12.643154 13.128465 8.981777 10.103708 10 C 7.267305 5.816302 5.999686 4.047426 2.083673 11 C 6.607590 3.972905 5.090402 3.777964 1.344267 12 C 4.096408 3.021113 5.802241 2.419226 1.447535 13 C 4.035583 2.884138 4.879367 1.404328 2.488512 14 C 2.848833 2.997877 5.891226 2.441206 3.846197 15 C 3.717722 3.809327 5.631881 2.953367 5.045471 16 C 1.733372 4.214877 7.179075 2.944594 4.279255 17 C 1.718069 6.317916 9.539667 4.986076 5.938745 18 C 2.539666 6.326331 8.791321 4.078899 5.341637 19 C 8.191774 11.531959 12.235166 7.952708 9.112469 20 C 3.986150 7.606785 9.483357 4.745810 6.033928 21 C 4.704413 8.679441 10.821110 6.055635 7.003082 22 C 6.078719 9.901797 11.612063 6.936542 7.901497 23 C 6.760753 10.171896 11.197743 6.738408 7.949408 24 C 6.292549 9.279699 9.911150 5.592446 7.110311 25 C 4.975530 7.966977 8.982806 4.463936 6.103987 26 C 5.264986 2.373993 3.622696 2.358613 2.976957 27 C 6.429331 3.622535 2.346879 2.646029 3.597230 28 C 7.599624 4.074953 1.344735 4.030303 4.596847 29 C 7.843145 3.614800 2.351431 4.943920 5.070067 30 C 6.923260 2.342293 3.608099 4.795642 4.648478 31 C 5.599411 1.354712 4.065252 3.684863 3.639276 32 H 8.067301 6.891138 6.626724 4.774053 3.125252 33 H 6.766908 3.347211 4.892558 4.257412 2.133255 34 H 4.128512 4.781981 5.735697 0.974173 3.236045 35 H 2.848599 2.275296 6.230496 3.357357 4.115259 36 H 2.454009 7.228620 10.618513 6.048641 6.864020 37 H 4.432421 8.683287 11.343840 6.556858 7.249562 38 H 6.777505 10.756099 12.651145 7.953414 8.739268 39 H 7.115045 9.725045 9.756096 5.781418 7.442332 40 H 4.914920 7.361416 7.990884 3.628416 5.628191 41 H 6.571794 4.511270 2.587185 2.247401 3.718468 42 H 8.877327 4.500973 2.596279 5.987316 6.031976 43 H 7.362421 2.555053 4.506448 5.765062 5.382089 44 H 4.131527 2.333041 6.145314 3.360446 2.075467 45 H 3.541347 3.867494 6.737424 2.709984 2.045602 46 H 4.208532 4.652421 5.517257 2.615167 5.169213 47 H 3.467390 4.385049 6.609654 3.938025 5.954659 48 H 4.613135 3.475246 4.914452 3.347489 5.237781 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471024 6.430022 0.000000 9 N 9.126488 11.223627 7.624445 0.000000 10 C 1.320035 1.359444 5.757143 9.913481 0.000000 11 C 2.203450 1.321398 5.648755 11.281475 2.088134 12 C 2.437898 3.601952 3.345319 9.962330 3.474720 13 C 3.300936 4.375593 2.955866 9.968002 4.273115 14 C 4.630108 5.868081 2.474430 10.036915 5.726397 15 C 5.748097 6.878270 3.182463 10.375529 6.760761 16 C 4.755414 6.435855 1.302893 8.885144 6.014302 17 C 6.081142 8.070219 2.305125 7.760297 7.399262 18 C 5.278141 7.382612 1.379638 6.862141 6.584959 19 C 8.204044 10.357302 6.482196 1.159830 9.076228 20 C 5.642472 7.870096 2.463318 5.387535 6.872705 21 C 6.527282 8.778714 3.726329 4.831196 7.719603 22 C 7.234704 9.490091 4.871042 3.508661 8.321003 23 C 7.159018 9.373757 5.079618 2.595308 8.150615 24 C 6.359600 8.525651 4.247548 3.509388 7.348839 25 C 5.550286 7.734826 2.868465 4.832152 6.669483 26 C 3.994955 4.276698 4.420957 11.309290 4.591435 27 C 4.335497 4.331803 5.188050 11.483561 4.666967 28 C 5.397749 4.862297 6.539125 12.798217 5.478747 29 C 6.091570 5.321085 7.209250 13.882907 6.156738 30 C 5.855073 5.272417 6.682158 13.748296 6.099438 31 C 4.875229 4.768969 5.351396 12.526720 5.365570 32 H 2.099247 2.151316 6.390707 9.632494 1.080819 33 H 3.231602 2.148639 6.123345 12.218251 3.147734 34 H 3.263540 5.011530 1.927926 8.129917 4.385335 35 H 5.106347 6.101970 3.316545 10.930945 6.141945 36 H 6.952708 8.968064 3.347870 7.718488 8.259978 37 H 6.892583 9.098706 4.065753 5.634855 8.110326 38 H 8.053133 10.292444 5.827911 3.491090 9.109480 39 H 6.620954 8.673521 4.887692 3.492359 7.487849 40 H 5.162670 7.232105 2.525356 5.645722 6.252315 41 H 4.127772 4.409809 4.938403 10.682798 4.473085 42 H 7.027738 6.028038 8.283980 14.885486 6.964670 43 H 6.654044 5.950415 7.440817 14.657808 6.873108 44 H 3.262286 3.969339 4.037277 10.875496 4.124866 45 H 2.521355 4.195804 2.736918 9.113730 3.755214 46 H 5.644386 6.908398 3.002445 9.652007 6.641774 47 H 6.655771 7.875220 3.486615 10.576316 7.731726 48 H 6.075141 6.861196 4.184999 11.331930 6.939174 11 12 13 14 15 11 C 0.000000 12 C 2.522834 0.000000 13 C 3.345457 1.553562 0.000000 14 C 4.760688 2.549375 1.563859 0.000000 15 C 5.838846 3.921350 2.560202 1.535514 0.000000 16 C 5.442690 2.967954 2.521245 1.506466 2.487530 17 C 7.220313 4.774725 4.810343 3.917147 4.684099 18 C 6.667077 4.355006 4.256429 3.668955 4.359850 19 C 10.327497 8.891779 8.889454 8.909648 9.277454 20 C 7.370485 5.318420 5.261456 4.931495 5.495321 21 C 8.339212 6.338339 6.492136 6.137626 6.787293 22 C 9.209702 7.409945 7.554239 7.334121 7.902736 23 C 9.212786 7.603403 7.588073 7.528300 7.942830 24 C 8.345432 6.779573 6.570036 6.589336 6.879506 25 C 7.381520 5.594329 5.322418 5.229933 5.568403 26 C 3.218276 2.512376 1.526218 2.538084 3.003634 27 C 3.604315 3.567579 2.533092 3.629274 3.682448 28 C 4.236482 4.702370 3.806422 4.779024 4.685263 29 C 4.540050 5.064188 4.350954 5.133802 5.126509 30 C 4.234124 4.383329 3.849061 4.427635 4.659265 31 C 3.577172 3.107887 2.563007 3.125075 3.625362 32 H 3.131745 4.461318 5.201027 6.635838 7.615249 33 H 1.080481 2.855218 3.537832 4.813291 5.837754 34 H 4.371072 2.654309 1.924549 2.489223 3.077230 35 H 4.873981 2.750367 2.166518 1.092136 2.154568 36 H 8.144393 5.732757 5.869369 4.953827 5.684012 37 H 8.577681 6.487578 6.781261 6.303495 7.067213 38 H 10.037508 8.262301 8.510648 8.263551 8.883181 39 H 8.598702 7.242829 6.914787 7.064634 7.216637 40 H 6.848817 5.128711 4.619392 4.608415 4.789714 41 H 3.909983 3.807474 2.725251 3.871186 3.833250 42 H 5.363577 6.108754 5.433805 6.185484 6.094431 43 H 4.889686 5.066415 4.698339 5.102183 5.372328 44 H 2.734616 1.090389 2.190280 2.808463 4.227282 45 H 3.309230 1.090325 2.180532 2.761516 4.198274 46 H 6.021920 4.220154 2.781452 2.169405 1.092018 47 H 6.795422 4.715572 3.510936 2.171637 1.092363 48 H 5.800468 4.242457 2.824758 2.173955 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431365 0.000000 18 C 2.226562 1.365988 0.000000 19 C 7.735005 6.613747 5.702315 0.000000 20 C 3.596567 2.537526 1.474692 4.227705 0.000000 21 C 4.716963 3.034812 2.503558 3.719630 1.400220 22 C 5.972937 4.411655 3.775478 2.453566 2.420870 23 C 6.316499 5.202779 4.266844 1.435478 2.792227 24 C 5.538433 4.939312 3.764783 2.453880 2.420968 25 C 4.155802 3.756613 2.486836 3.720230 1.399826 26 C 3.866635 6.243161 5.748857 10.259896 6.750087 27 C 4.882334 7.241227 6.555606 10.499979 7.365006 28 C 6.138018 8.535043 7.909637 11.835967 8.746551 29 C 6.585709 8.991335 8.551655 12.881138 9.539876 30 C 5.874076 8.213812 7.955394 12.695031 9.080203 31 C 4.527635 6.847970 6.598197 11.452076 7.747493 32 H 6.810068 8.017841 7.115179 8.890502 7.194160 33 H 5.698035 7.609711 7.193086 11.233133 8.048734 34 H 2.454463 4.196841 3.177040 7.072813 3.773551 35 H 2.120031 4.267152 4.329063 9.790257 5.699081 36 H 3.489784 1.079772 2.208711 6.611329 2.939978 37 H 4.822903 2.753579 2.729190 4.584796 2.161085 38 H 6.859613 5.077233 4.648685 2.675227 3.403699 39 H 6.179891 5.875677 4.633388 2.675748 3.403951 40 H 3.778470 4.022952 2.686425 4.593751 2.150867 41 H 4.904325 7.144040 6.284348 9.742309 6.906715 42 H 7.650923 10.059155 9.629519 13.899868 10.611807 43 H 6.517578 8.772655 8.654721 13.586551 9.854590 44 H 3.356932 5.096231 4.951642 9.788357 6.059764 45 H 2.578848 3.930241 3.508485 8.030188 4.422990 46 H 2.771838 4.806155 4.202773 8.591002 5.103274 47 H 2.697498 4.501149 4.416773 9.468465 5.611712 48 H 3.440342 5.716538 5.412665 10.250120 6.538732 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789118 2.426574 1.399111 0.000000 25 C 2.414315 2.789098 2.407619 1.386128 0.000000 26 C 8.006321 9.043043 8.998960 7.905681 6.703355 27 C 8.679788 9.582257 9.339093 8.133335 7.057956 28 C 10.062988 10.965595 10.699708 9.473839 8.422835 29 C 10.818808 11.821096 11.682114 10.511742 9.379254 30 C 10.293926 11.396720 11.420305 10.344038 9.121979 31 C 8.937352 10.064549 10.148250 9.122574 7.868144 32 H 7.951983 8.385219 8.109482 7.360875 6.872994 33 H 9.046235 10.004189 10.065903 9.180644 8.133473 34 H 5.092806 5.979291 5.819165 4.709984 3.527824 35 H 6.793352 8.061478 8.385843 7.534767 6.162484 36 H 2.942570 4.261894 5.272328 5.281341 4.281183 37 H 1.084411 2.133434 3.385715 3.873291 3.401893 38 H 2.146911 1.083867 2.157468 3.408321 3.872940 39 H 3.873092 3.408434 2.156912 1.083982 2.147663 40 H 3.395592 3.872650 3.390809 2.142501 1.083568 41 H 8.240202 9.027749 8.652640 7.394135 6.420582 42 H 11.896830 12.887985 12.721021 11.531018 10.420440 43 H 11.021276 12.176239 12.283208 11.253309 9.998522 44 H 6.997138 8.149462 8.469815 7.717744 6.493570 45 H 5.341395 6.428999 6.724699 6.024193 4.851274 46 H 6.461996 7.449138 7.319569 6.159862 4.928382 47 H 6.817028 7.974550 8.117458 7.144935 5.828604 48 H 7.844315 8.946483 8.938442 7.825047 6.542932 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385322 0.000000 29 C 2.825141 2.428872 1.384965 0.000000 30 C 2.442993 2.785982 2.380801 1.390394 0.000000 31 C 1.394872 2.378971 2.720554 2.394031 1.384298 32 H 5.561936 5.495506 6.274132 7.041976 7.094973 33 H 3.048159 3.539578 3.914439 3.897706 3.446185 34 H 3.196838 3.609074 4.993446 5.876963 5.635023 35 H 2.758253 4.039963 4.998505 5.055464 4.099253 36 H 7.296791 8.316404 9.605175 10.031075 9.209059 37 H 8.304781 9.118932 10.487712 11.129122 10.479919 38 H 10.014366 10.598383 11.982586 12.807939 12.337840 39 H 8.132882 8.176139 9.463653 10.594388 10.568287 40 H 5.898893 6.138710 7.481892 8.487251 8.321008 41 H 2.145983 1.081633 2.146037 3.402906 3.867509 42 H 3.908119 3.404802 2.147614 1.083162 2.162272 43 H 3.410091 3.868880 3.377354 2.162253 1.083392 44 H 2.751978 3.991992 4.927416 4.986574 4.058067 45 H 3.461334 4.469255 5.690134 6.121478 5.430688 46 H 3.332374 3.678470 4.770916 5.476445 5.248627 47 H 4.010330 4.743123 5.667009 5.990327 5.425986 48 H 2.668834 3.205881 3.956881 4.271320 3.876152 31 32 33 34 35 31 C 0.000000 32 H 6.402718 0.000000 33 H 2.984614 4.162575 0.000000 34 H 4.434892 5.021126 4.936238 0.000000 35 H 2.823616 7.125721 4.719660 3.491898 0.000000 36 H 7.845584 8.831596 8.538825 5.237005 5.212240 37 H 9.101230 8.409819 9.218409 5.623279 6.806153 38 H 10.991055 9.131560 10.836203 7.000014 8.928295 39 H 9.423237 7.408837 9.460282 4.996416 8.072329 40 H 7.125148 6.520430 7.560731 2.753140 5.623840 41 H 3.366996 5.156405 4.121484 3.169308 4.522491 42 H 3.386795 7.800839 4.659738 6.930349 6.062787 43 H 2.135574 7.887722 3.963470 6.556608 4.571927 44 H 2.820917 5.160795 2.697723 3.633220 2.563469 45 H 4.113560 4.604315 3.797363 2.539281 3.069930 46 H 4.259114 7.388503 6.178339 2.649094 3.061377 47 H 4.433040 8.585703 6.758503 3.890618 2.512755 48 H 3.077177 7.833859 5.640316 3.743948 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.336561 0.000000 38 H 4.726912 2.457516 0.000000 39 H 6.291728 4.957230 4.303254 0.000000 40 H 4.747352 4.297983 4.956499 2.472226 0.000000 41 H 8.219777 8.790864 10.066188 7.334436 5.456619 42 H 11.095006 12.212196 13.879326 11.572921 9.508745 43 H 9.718829 11.123544 13.085575 11.529977 9.239106 44 H 5.986381 7.000477 8.945730 8.242385 6.075825 45 H 4.835814 5.446925 7.241077 6.598804 4.560793 46 H 5.817027 6.899468 8.476120 6.381138 4.040998 47 H 5.393120 7.007475 8.908432 7.555979 5.157781 48 H 6.714351 8.125954 9.937014 8.086167 5.700502 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518631 0.000000 44 H 4.474755 5.983496 4.537919 0.000000 45 H 4.538618 7.176634 6.087113 1.772034 0.000000 46 H 3.518052 6.436386 6.083096 4.762112 4.410770 47 H 4.911963 6.909856 6.006473 4.907693 4.852648 48 H 3.563816 5.172617 4.574427 4.424434 4.755949 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319491 0.0729774 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 3126.4909219265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4484663247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000029 -0.000008 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3606 3439. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2784 374. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000001009 0.000001349 0.000001296 2 9 -0.000000146 0.000002093 0.000001461 3 9 -0.000001931 -0.000000663 -0.000000362 4 8 0.000000279 0.000000399 0.000000065 5 7 0.000000589 -0.000001275 -0.000001945 6 7 0.000001886 -0.000001403 0.000001371 7 7 0.000000600 -0.000003010 0.000000301 8 7 -0.000000260 0.000000238 -0.000001740 9 7 -0.000000292 -0.000003598 -0.000002177 10 6 0.000002317 0.000000000 -0.000002103 11 6 0.000003429 0.000000955 0.000000522 12 6 0.000001419 -0.000000202 0.000000434 13 6 -0.000000355 0.000000311 0.000000850 14 6 -0.000001279 0.000001115 0.000000582 15 6 -0.000002527 0.000001842 0.000000075 16 6 -0.000000171 0.000001139 0.000001155 17 6 -0.000000681 0.000001448 0.000001722 18 6 -0.000000707 0.000001171 0.000001354 19 6 -0.000000181 -0.000002237 -0.000000720 20 6 0.000000251 -0.000000884 -0.000000880 21 6 0.000000371 0.000000128 -0.000000374 22 6 0.000000531 -0.000001039 -0.000000210 23 6 0.000000570 -0.000001767 -0.000001308 24 6 -0.000000754 -0.000001935 -0.000001095 25 6 -0.000001587 -0.000000603 -0.000001134 26 6 0.000000186 0.000000788 0.000000367 27 6 -0.000001185 0.000000115 -0.000000005 28 6 -0.000000770 0.000000548 -0.000001087 29 6 -0.000000414 0.000000614 0.000000257 30 6 -0.000000714 0.000001018 0.000001187 31 6 0.000000149 0.000001541 -0.000000260 32 1 0.000002222 -0.000002677 -0.000000799 33 1 0.000001825 -0.000000115 0.000000290 34 1 0.000000084 -0.000000537 -0.000000842 35 1 0.000000084 0.000001371 0.000001244 36 1 0.000000411 0.000001021 0.000001115 37 1 0.000000858 -0.000000152 0.000000038 38 1 0.000001148 -0.000001181 -0.000000671 39 1 -0.000001018 -0.000002212 -0.000001454 40 1 -0.000001105 -0.000000818 -0.000001198 41 1 -0.000000693 -0.000000773 -0.000000328 42 1 -0.000000861 0.000000849 0.000000580 43 1 0.000000097 0.000001982 0.000001376 44 1 0.000001038 0.000001409 0.000000831 45 1 0.000001123 -0.000000205 0.000000750 46 1 -0.000001259 0.000000356 0.000000041 47 1 -0.000001755 0.000002062 0.000000688 48 1 -0.000001830 0.000001422 0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003598 RMS 0.000001214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001672 RMS 0.000000386 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 DE= 5.78D-11 DEPred=-5.66D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00013 0.00249 0.00384 0.00455 Eigenvalues --- 0.00598 0.00722 0.00780 0.00971 0.01301 Eigenvalues --- 0.01335 0.01466 0.01603 0.01717 0.01754 Eigenvalues --- 0.01800 0.01926 0.01983 0.02017 0.02063 Eigenvalues --- 0.02106 0.02141 0.02219 0.02254 0.02321 Eigenvalues --- 0.02328 0.02381 0.02553 0.02648 0.02750 Eigenvalues --- 0.02915 0.03039 0.03308 0.03724 0.04150 Eigenvalues --- 0.04365 0.04482 0.04640 0.04958 0.05069 Eigenvalues --- 0.05186 0.05560 0.05612 0.05704 0.06651 Eigenvalues --- 0.06923 0.07582 0.07945 0.08448 0.10591 Eigenvalues --- 0.11169 0.11469 0.11864 0.12414 0.12987 Eigenvalues --- 0.13437 0.13781 0.14139 0.14407 0.14595 Eigenvalues --- 0.15105 0.15298 0.15402 0.15545 0.15768 Eigenvalues --- 0.16666 0.16993 0.17834 0.18293 0.18461 Eigenvalues --- 0.19479 0.19819 0.20375 0.20998 0.21136 Eigenvalues --- 0.21344 0.21949 0.22268 0.22636 0.22987 Eigenvalues --- 0.23591 0.24058 0.24735 0.25113 0.26356 Eigenvalues --- 0.26795 0.27325 0.27636 0.28920 0.29456 Eigenvalues --- 0.29845 0.30492 0.31504 0.32147 0.32837 Eigenvalues --- 0.33412 0.33646 0.33975 0.34039 0.34565 Eigenvalues --- 0.34742 0.35038 0.35050 0.35230 0.35290 Eigenvalues --- 0.35567 0.35727 0.35764 0.35797 0.36382 Eigenvalues --- 0.36405 0.36718 0.37207 0.37621 0.38541 Eigenvalues --- 0.39908 0.40371 0.40648 0.41152 0.42963 Eigenvalues --- 0.43361 0.43518 0.45330 0.45594 0.46220 Eigenvalues --- 0.46908 0.47263 0.48392 0.48865 0.49666 Eigenvalues --- 0.50398 0.50946 0.51676 0.52274 0.59535 Eigenvalues --- 0.61855 0.65185 1.25232 Eigenvalue 1 is 4.05D-11 Eigenvector: D57 D58 D67 D17 D59 1 0.22115 0.21056 0.19770 -0.19428 0.18197 D54 D60 D19 D63 D55 1 0.18157 0.17929 -0.17642 0.17375 0.17098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 266 265 264 263 262 RFO step: Lambda=-7.85462922D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02368 0.62583 0.20992 0.08725 0.05331 Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56003 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 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-3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13807 0.00000 0.00001 0.00000 0.00001 3.13808 D90 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00615 0.00000 0.00001 0.00000 0.00001 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14150 0.00000 -0.00001 0.00000 -0.00001 3.14149 D94 0.00302 0.00000 -0.00001 0.00000 -0.00001 0.00301 D95 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 0.00000 0.00000 0.00000 -0.02231 D106 3.10857 0.00000 0.00000 0.00000 -0.00001 3.10856 D107 -3.13280 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00193 D109 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D113 -3.14046 0.00000 -0.00001 0.00000 -0.00001 -3.14047 D114 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 -0.00001 -0.00086 D116 3.14015 0.00000 0.00000 0.00000 -0.00001 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00000 0.00000 0.00001 0.00075 D123 -0.00873 0.00000 0.00001 0.00000 0.00001 -0.00872 D124 -3.13978 0.00000 0.00001 0.00000 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.365889D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992881 7.927230 6.676609 2 9 0 -2.008220 10.811972 2.835797 3 9 0 2.410634 9.471192 -0.001273 4 8 0 1.072964 8.393574 4.469779 5 7 0 1.117564 11.168644 5.085057 6 7 0 2.150447 10.905418 5.917324 7 7 0 2.702106 12.547864 4.464189 8 7 0 -0.511193 7.358218 6.486001 9 7 0 3.789625 4.282810 11.979361 10 6 0 3.071530 11.757028 5.506393 11 6 0 1.466703 12.143130 4.227425 12 6 0 -0.104996 10.395904 5.144848 13 6 0 -0.064660 9.168946 4.192745 14 6 0 -1.365135 8.318997 4.371651 15 6 0 -1.373266 7.103721 3.433120 16 6 0 -1.499136 7.858962 5.799885 17 6 0 -2.209196 7.235591 8.040147 18 6 0 -0.890805 7.007276 7.765118 19 6 0 2.997913 4.745153 11.268983 20 6 0 0.109868 6.429483 8.681372 21 6 0 -0.108321 6.399039 10.064152 22 6 0 0.832871 5.844374 10.916439 23 6 0 2.017673 5.317019 10.389949 24 6 0 2.251547 5.349808 9.010913 25 6 0 1.300916 5.903295 8.167523 26 6 0 0.061701 9.652645 2.750729 27 6 0 1.187183 9.326279 1.996228 28 6 0 1.312085 9.800862 0.700739 29 6 0 0.351365 10.601346 0.105453 30 6 0 -0.777131 10.933139 0.846810 31 6 0 -0.900393 10.457884 2.141111 32 1 0 4.041871 11.814014 5.979002 33 1 0 0.798910 12.522174 3.467281 34 1 0 0.906306 7.948041 5.319918 35 1 0 -2.219955 8.956334 4.135336 36 1 0 -2.757680 7.021900 8.945360 37 1 0 -1.011574 6.826185 10.485611 38 1 0 0.658275 5.826260 11.985998 39 1 0 3.170433 4.941480 8.606026 40 1 0 1.475872 5.925062 7.098394 41 1 0 1.960851 8.706593 2.429079 42 1 0 0.483675 10.955195 -0.909694 43 1 0 -1.560755 11.556299 0.432874 44 1 0 -0.945937 11.045310 4.899816 45 1 0 -0.211076 10.061042 6.177042 46 1 0 -0.493701 6.482368 3.614208 47 1 0 -2.269535 6.501856 3.599600 48 1 0 -1.364707 7.426091 2.389532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903380 0.000000 3 F 8.727880 5.419680 0.000000 4 O 4.649588 4.244083 4.789669 0.000000 5 N 5.471340 3.867417 5.515807 2.842810 0.000000 6 N 5.991656 5.176780 6.095448 3.092849 1.352332 7 N 7.660153 5.277514 5.430582 4.462316 2.190547 8 N 2.553209 5.243424 7.422025 2.765260 4.374339 9 N 9.348976 12.643169 13.128462 8.981784 10.103764 10 C 7.267312 5.816276 5.999684 4.047425 2.083674 11 C 6.607587 3.972870 5.090397 3.777954 1.344267 12 C 4.096403 3.021107 5.802245 2.419222 1.447535 13 C 4.035581 2.884141 4.879367 1.404329 2.488507 14 C 2.848836 2.997888 5.891218 2.441212 3.846197 15 C 3.717732 3.809343 5.631862 2.953375 5.045466 16 C 1.733372 4.214885 7.179068 2.944603 4.279263 17 C 1.718069 6.317923 9.539663 4.986083 5.938754 18 C 2.539663 6.326337 8.791314 4.078905 5.341653 19 C 8.191771 11.531968 12.235155 7.952709 9.112513 20 C 3.986147 7.606790 9.483345 4.745811 6.033952 21 C 4.704413 8.679442 10.821093 6.055627 7.003094 22 C 6.078719 9.901798 11.612045 6.936533 7.901514 23 C 6.760751 10.171900 11.197726 6.738404 7.949440 24 C 6.292543 9.279704 9.911136 5.592447 7.110353 25 C 4.975523 7.966982 8.982794 4.463940 6.104025 26 C 5.264985 2.373995 3.622695 2.358611 2.976942 27 C 6.429327 3.622536 2.346879 2.646024 3.597224 28 C 7.599622 4.074954 1.344735 4.030298 4.596837 29 C 7.843148 3.614801 2.351431 4.943916 5.070044 30 C 6.923265 2.342292 3.608099 4.795639 4.648448 31 C 5.599415 1.354713 4.065252 3.684862 3.639251 32 H 8.067310 6.891112 6.626722 4.774052 3.125254 33 H 6.766902 3.347169 4.892547 4.257399 2.133256 34 H 4.128523 4.781989 5.735683 0.974172 3.236059 35 H 2.848603 2.275308 6.230486 3.357359 4.115255 36 H 2.454011 7.228630 10.618509 6.048648 6.864032 37 H 4.432423 8.683286 11.343822 6.556847 7.249563 38 H 6.777508 10.756100 12.651124 7.953402 8.739279 39 H 7.115039 9.725053 9.756084 5.781424 7.442383 40 H 4.914909 7.361421 7.990875 3.628430 5.628238 41 H 6.571786 4.511271 2.587185 2.247395 3.718474 42 H 8.877331 4.500973 2.596279 5.987311 6.031950 43 H 7.362429 2.555052 4.506449 5.765059 5.382051 44 H 4.131513 2.333038 6.145331 3.360446 2.075467 45 H 3.541350 3.867499 6.737423 2.709973 2.045605 46 H 4.208541 4.652437 5.517240 2.615177 5.169212 47 H 3.467405 4.385064 6.609631 3.938033 5.954657 48 H 4.613145 3.475263 4.914427 3.347490 5.237770 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471057 6.430042 0.000000 9 N 9.126562 11.223708 7.624446 0.000000 10 C 1.320036 1.359442 5.757174 9.913572 0.000000 11 C 2.203451 1.321396 5.648772 11.281539 2.088134 12 C 2.437898 3.601951 3.345328 9.962357 3.474721 13 C 3.300940 4.375588 2.955867 9.968010 4.273116 14 C 4.630118 5.868077 2.474426 10.036912 5.726402 15 C 5.748106 6.878260 3.182455 10.375510 6.760764 16 C 4.755432 6.435862 1.302892 8.885143 6.014319 17 C 6.081159 8.070229 2.305129 7.760294 7.399281 18 C 5.278169 7.382632 1.379640 6.862141 6.584988 19 C 8.204104 10.357365 6.482195 1.159830 9.076301 20 C 5.642510 7.870128 2.463315 5.387536 6.872748 21 C 6.527302 8.778732 3.726325 4.831193 7.719629 22 C 7.234731 9.490118 4.871039 3.508657 8.321038 23 C 7.159065 9.373804 5.079614 2.595309 8.150672 24 C 6.359663 8.525709 4.247544 3.509395 7.348911 25 C 5.550346 7.734877 2.868460 4.832158 6.669548 26 C 3.994949 4.276678 4.420957 11.309297 4.591424 27 C 4.335499 4.331794 5.188045 11.483564 4.666965 28 C 5.397745 4.862277 6.539121 12.798219 5.478735 29 C 6.091552 5.321044 7.209249 13.882911 6.156708 30 C 5.855049 5.272368 6.682160 13.748303 6.099401 31 C 4.875212 4.768932 5.351399 12.526730 5.365544 32 H 2.099246 2.151317 6.390740 9.632599 1.080819 33 H 3.231604 2.148638 6.123355 12.218306 3.147733 34 H 3.263566 5.011541 1.927938 8.129922 4.385356 35 H 5.106351 6.101960 3.316544 10.930947 6.141945 36 H 6.952727 8.968078 3.347873 7.718482 8.260000 37 H 6.892588 9.098711 4.065750 5.634851 8.110336 38 H 8.053150 10.292464 5.827908 3.491079 9.109505 39 H 6.621030 8.673593 4.887689 3.492368 7.487937 40 H 5.162743 7.232163 2.525350 5.645731 6.252392 41 H 4.127788 4.409818 4.938394 10.682798 4.473099 42 H 7.027715 6.027990 8.283979 14.885488 6.964632 43 H 6.654011 5.950352 7.440821 14.657816 6.873059 44 H 3.262282 3.969340 4.037280 10.875518 4.124865 45 H 2.521352 4.195805 2.736929 9.113752 3.755214 46 H 5.644399 6.908393 3.002435 9.651980 6.641782 47 H 6.655783 7.875211 3.486607 10.576293 7.731730 48 H 6.075141 6.861176 4.184991 11.331909 6.939166 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345452 1.553561 0.000000 14 C 4.760683 2.549378 1.563859 0.000000 15 C 5.838835 3.921350 2.560202 1.535514 0.000000 16 C 5.442695 2.967957 2.521245 1.506466 2.487531 17 C 7.220320 4.774724 4.810342 3.917150 4.684107 18 C 6.667092 4.355010 4.256428 3.668953 4.359848 19 C 10.327546 8.891797 8.889457 8.909642 9.277434 20 C 7.370509 5.318427 5.261453 4.931489 5.495310 21 C 8.339225 6.338336 6.492127 6.137621 6.787286 22 C 9.209722 7.409945 7.554231 7.334115 7.902725 23 C 9.212821 7.603413 7.588069 7.528292 7.942811 24 C 8.345476 6.779590 6.570036 6.589326 6.879481 25 C 7.381559 5.594345 5.322418 5.229922 5.568379 26 C 3.218257 2.512375 1.526219 2.538084 3.003632 27 C 3.604306 3.567581 2.533092 3.629268 3.682435 28 C 4.236466 4.702372 3.806423 4.779020 4.685253 29 C 4.540015 5.064186 4.350955 5.133803 5.126510 30 C 4.234079 4.383323 3.849062 4.427640 4.659273 31 C 3.577136 3.107882 2.563009 3.125081 3.625370 32 H 3.131746 4.461318 5.201029 6.635845 7.615254 33 H 1.080481 2.855223 3.537822 4.813281 5.837735 34 H 4.371083 2.654320 1.924553 2.489229 3.077227 35 H 4.873971 2.750368 2.166516 1.092135 2.154568 36 H 8.144404 5.732758 5.869370 4.953832 5.684019 37 H 8.577684 6.487567 6.781249 6.303491 7.067211 38 H 10.037522 8.262297 8.510639 8.263546 8.883174 39 H 8.598756 7.242853 6.914792 7.064625 7.216608 40 H 6.848863 5.128734 4.619396 4.608402 4.789682 41 H 3.909990 3.807479 2.725250 3.871176 3.833228 42 H 5.363537 6.108750 5.433806 6.185487 6.094433 43 H 4.889631 5.066404 4.698339 5.102192 5.372345 44 H 2.734620 1.090390 2.190283 2.808464 4.227284 45 H 3.309236 1.090326 2.180529 2.761524 4.198279 46 H 6.021914 4.220156 2.781454 2.169406 1.092019 47 H 6.795411 4.715573 3.510935 2.171636 1.092362 48 H 5.800448 4.242455 2.824755 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613746 5.702315 0.000000 20 C 3.596563 2.537526 1.474691 4.227706 0.000000 21 C 4.716960 3.034814 2.503556 3.719629 1.400220 22 C 5.972934 4.411657 3.775477 2.453564 2.420870 23 C 6.316495 5.202779 4.266844 1.435479 2.792227 24 C 5.538427 4.939311 3.764782 2.453884 2.420968 25 C 4.155795 3.756610 2.486834 3.720234 1.399825 26 C 3.866635 6.243162 5.748856 10.259896 6.750083 27 C 4.882329 7.241224 6.555601 10.499974 7.364998 28 C 6.138015 8.535042 7.909634 11.835962 8.746544 29 C 6.585710 8.991337 8.551655 12.881134 9.539872 30 C 5.874080 8.213816 7.955395 12.695031 9.080201 31 C 4.527639 6.847975 6.598200 11.452080 7.747493 32 H 6.810086 8.017862 7.115211 8.890587 7.194208 33 H 5.698034 7.609714 7.193096 11.233175 8.048751 34 H 2.454476 4.196853 3.177050 7.072813 3.773553 35 H 2.120030 4.267156 4.329063 9.790255 5.699078 36 H 3.489787 1.079772 2.208711 6.611327 2.939979 37 H 4.822900 2.753581 2.729187 4.584795 2.161083 38 H 6.859612 5.077237 4.648685 2.675221 3.403701 39 H 6.179886 5.875676 4.633389 2.675752 3.403951 40 H 3.778461 4.022948 2.686423 4.593757 2.150867 41 H 4.904317 7.144034 6.284341 9.742300 6.906703 42 H 7.650925 10.059158 9.629518 13.899863 10.611802 43 H 6.517585 8.772662 8.654724 13.586553 9.854590 44 H 3.356928 5.096220 4.951637 9.788371 6.059764 45 H 2.578856 3.930244 3.508490 8.030202 4.422996 46 H 2.771840 4.806162 4.202770 8.590975 5.103258 47 H 2.697500 4.501162 4.416773 9.468444 5.611702 48 H 3.440343 5.716545 5.412662 10.250099 6.538719 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407647 1.399661 0.000000 24 C 2.789117 2.426575 1.399112 0.000000 25 C 2.414314 2.789100 2.407621 1.386129 0.000000 26 C 8.006312 9.043034 8.998954 7.905678 6.703353 27 C 8.679774 9.582243 9.339082 8.133327 7.057949 28 C 10.062975 10.965582 10.699697 9.473831 8.422828 29 C 10.818798 11.821085 11.682105 10.511735 9.379249 30 C 10.293920 11.396714 11.420300 10.344035 9.121977 31 C 8.937348 10.064545 10.148248 9.122574 7.868144 32 H 7.952013 8.385259 8.109549 7.360958 6.873068 33 H 9.046246 10.004205 10.065932 9.180678 8.133501 34 H 5.092803 5.979286 5.819161 4.709982 3.527826 35 H 6.793351 8.061476 8.385839 7.534760 6.162476 36 H 2.942576 4.261898 5.272329 5.281339 4.281180 37 H 1.084411 2.133435 3.385716 3.873290 3.401891 38 H 2.146912 1.083867 2.157466 3.408321 3.872941 39 H 3.873091 3.408434 2.156912 1.083982 2.147665 40 H 3.395592 3.872652 3.390811 2.142503 1.083568 41 H 8.240184 9.027731 8.652624 7.394123 6.420572 42 H 11.896820 12.887973 12.721011 11.531010 10.420434 43 H 11.021272 12.176234 12.283205 11.253308 9.998521 44 H 6.997128 8.149457 8.469821 7.717756 6.493580 45 H 5.341390 6.428997 6.724706 6.024206 4.851288 46 H 6.461985 7.449122 7.319543 6.159830 4.928352 47 H 6.817027 7.974543 8.117440 7.144907 5.828577 48 H 7.844306 8.946470 8.938420 7.825019 6.542907 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785981 2.380801 1.390395 0.000000 31 C 1.394873 2.378970 2.720554 2.394031 1.384297 32 H 5.561926 5.495504 6.274120 7.041945 7.094936 33 H 3.048133 3.539562 3.914415 3.897662 3.446129 34 H 3.196837 3.609065 4.993438 5.876958 5.635022 35 H 2.758250 4.039954 4.998499 5.055463 4.099257 36 H 7.296792 8.316402 9.605175 10.031079 9.209065 37 H 8.304770 9.118916 10.487698 11.129112 10.479911 38 H 10.014355 10.598367 11.982571 12.807927 12.337833 39 H 8.132883 8.176134 9.463647 10.594384 10.568286 40 H 5.898894 6.138706 7.481888 8.487248 8.321007 41 H 2.145983 1.081634 2.146038 3.402906 3.867509 42 H 3.908119 3.404801 2.147613 1.083161 2.162273 43 H 3.410090 3.868880 3.377354 2.162254 1.083392 44 H 2.751986 3.992004 4.927430 4.986584 4.058071 45 H 3.461332 4.469252 5.690133 6.121476 5.430686 46 H 3.332376 3.678459 4.770909 5.476448 5.248637 47 H 4.010327 4.743108 5.666996 5.990326 5.425993 48 H 2.668829 3.205862 3.956865 4.271319 3.876162 31 32 33 34 35 31 C 0.000000 32 H 6.402693 0.000000 33 H 2.984568 4.162575 0.000000 34 H 4.434894 5.021147 4.936243 0.000000 35 H 2.823620 7.125721 4.719646 3.491904 0.000000 36 H 7.845591 8.831620 8.538833 5.237017 5.212246 37 H 9.101224 8.409832 9.218410 5.623274 6.806152 38 H 10.991050 9.131589 10.836215 7.000007 8.928295 39 H 9.423241 7.408939 9.460324 4.996417 8.072323 40 H 7.125150 6.520517 7.560763 2.753148 5.623829 41 H 3.366996 5.156420 4.121483 3.169293 4.522479 42 H 3.386794 7.800799 4.659690 6.930343 6.062787 43 H 2.135572 7.887672 3.963402 6.556609 4.571935 44 H 2.820921 5.160792 2.697735 3.633231 2.563469 45 H 4.113561 4.604312 3.797373 2.539287 3.069942 46 H 4.259125 7.388513 6.178324 2.649087 3.061377 47 H 4.433046 8.585711 6.758483 3.890618 2.512754 48 H 3.077186 7.833853 5.640287 3.743941 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726921 2.457520 0.000000 39 H 6.291726 4.957230 4.303253 0.000000 40 H 4.747346 4.297982 4.956501 2.472230 0.000000 41 H 8.219771 8.790845 10.066167 7.334429 5.456613 42 H 11.095011 12.212185 13.879313 11.572915 9.508741 43 H 9.718838 11.123539 13.085569 11.529978 9.239107 44 H 5.986373 7.000459 8.945722 8.242404 6.075841 45 H 4.835820 5.446913 7.241071 6.598824 4.560812 46 H 5.817033 6.899462 8.476107 6.381102 4.040960 47 H 5.393132 7.007481 8.908432 7.555946 5.157744 48 H 6.714359 8.125951 9.937005 8.086135 5.700470 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950491 2.518632 0.000000 44 H 4.474769 5.983504 4.537917 0.000000 45 H 4.538615 7.176630 6.087110 1.772036 0.000000 46 H 3.518030 6.436392 6.083114 4.762116 4.410772 47 H 4.911940 6.909857 6.006490 4.907693 4.852656 48 H 3.563788 5.172619 4.574448 4.424437 4.755951 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319493 0.0729772 0.0655439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4909603894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4485047224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000019 0.000005 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3675 3585. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3673 3573. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000049 0.000002052 0.000001164 2 9 0.000000405 0.000001909 0.000001377 3 9 -0.000001645 -0.000000498 -0.000000527 4 8 -0.000000185 -0.000000385 -0.000000588 5 7 0.000001945 -0.000000874 0.000000640 6 7 0.000001612 -0.000001160 -0.000000532 7 7 0.000002481 -0.000001081 -0.000000489 8 7 -0.000000566 0.000000358 0.000000358 9 7 0.000000224 -0.000003187 -0.000002032 10 6 0.000001549 -0.000001706 -0.000000474 11 6 0.000001640 -0.000000406 0.000000148 12 6 0.000000753 0.000000390 0.000000469 13 6 0.000000221 0.000000728 0.000000288 14 6 -0.000000581 0.000001187 0.000000750 15 6 -0.000001604 0.000001355 0.000000447 16 6 -0.000000101 0.000000806 0.000000836 17 6 0.000000009 0.000000943 0.000000688 18 6 0.000000135 0.000000594 -0.000000334 19 6 -0.000000815 -0.000002358 -0.000001530 20 6 0.000000015 -0.000000179 0.000000012 21 6 0.000000357 -0.000000423 0.000000157 22 6 0.000000714 -0.000001302 -0.000000855 23 6 0.000000335 -0.000001672 -0.000001424 24 6 -0.000000724 -0.000001840 -0.000000720 25 6 -0.000000255 -0.000001154 -0.000000851 26 6 -0.000000426 0.000000610 0.000000213 27 6 -0.000000600 -0.000000094 -0.000000612 28 6 -0.000000677 -0.000000099 0.000000164 29 6 -0.000001096 0.000001164 0.000000376 30 6 -0.000000183 0.000001434 0.000000407 31 6 -0.000000347 0.000001199 0.000000789 32 1 0.000002153 -0.000002341 -0.000001052 33 1 0.000001786 0.000000027 0.000000481 34 1 -0.000000695 -0.000000367 -0.000000065 35 1 -0.000000375 0.000001779 0.000001037 36 1 0.000000424 0.000001420 0.000001055 37 1 0.000000839 0.000000051 0.000000190 38 1 0.000000739 -0.000001169 -0.000000559 39 1 -0.000001206 -0.000002136 -0.000001634 40 1 -0.000001038 -0.000000895 -0.000000924 41 1 -0.000001029 -0.000000466 -0.000000618 42 1 -0.000000981 0.000000837 0.000000274 43 1 -0.000000027 0.000001790 0.000001169 44 1 0.000001289 0.000000760 0.000000867 45 1 0.000001332 0.000000299 0.000000308 46 1 -0.000001918 0.000000782 -0.000000015 47 1 -0.000002025 0.000001816 0.000000713 48 1 -0.000001909 0.000001501 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003187 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000581 RMS 0.000000117 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 DE= 9.09D-12 DEPred=-1.37D-10 R=-6.66D-02 Trust test=-6.66D-02 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00156 0.00262 0.00398 0.00535 Eigenvalues --- 0.00694 0.00947 0.01082 0.01256 0.01458 Eigenvalues --- 0.01474 0.01662 0.01697 0.01786 0.01816 Eigenvalues --- 0.01893 0.01998 0.02063 0.02090 0.02116 Eigenvalues --- 0.02159 0.02219 0.02256 0.02272 0.02400 Eigenvalues --- 0.02426 0.02568 0.02636 0.02757 0.02981 Eigenvalues --- 0.02987 0.03245 0.03715 0.04197 0.04246 Eigenvalues --- 0.04664 0.04886 0.04981 0.05233 0.05379 Eigenvalues --- 0.05529 0.06168 0.06346 0.06410 0.07306 Eigenvalues --- 0.07546 0.08253 0.08516 0.09606 0.10305 Eigenvalues --- 0.11343 0.11688 0.11965 0.12563 0.13158 Eigenvalues --- 0.13509 0.14007 0.14443 0.14663 0.14840 Eigenvalues --- 0.15278 0.15437 0.15565 0.15625 0.15838 Eigenvalues --- 0.16376 0.17594 0.18297 0.18914 0.19015 Eigenvalues --- 0.19918 0.20197 0.20484 0.20950 0.21172 Eigenvalues --- 0.22037 0.22136 0.22295 0.22458 0.23125 Eigenvalues --- 0.23850 0.24028 0.24896 0.25765 0.26151 Eigenvalues --- 0.27373 0.27579 0.28591 0.28950 0.29710 Eigenvalues --- 0.30665 0.30897 0.31699 0.32451 0.33031 Eigenvalues --- 0.33603 0.33818 0.33880 0.34388 0.34568 Eigenvalues --- 0.34811 0.35024 0.35079 0.35437 0.35478 Eigenvalues --- 0.35594 0.35736 0.36013 0.36052 0.36258 Eigenvalues --- 0.36753 0.36865 0.37466 0.38832 0.39464 Eigenvalues --- 0.39631 0.40996 0.42091 0.42545 0.43640 Eigenvalues --- 0.43907 0.45136 0.45851 0.46675 0.47161 Eigenvalues --- 0.47907 0.48194 0.49000 0.49351 0.50106 Eigenvalues --- 0.50445 0.51409 0.52432 0.55873 0.59744 Eigenvalues --- 0.62141 0.67314 1.26207 Eigenvalue 1 is 1.95D-10 Eigenvector: D68 D66 D64 D19 D74 1 -0.27291 -0.23545 -0.20907 0.20832 0.19058 D13 D67 D17 D18 D76 1 -0.19017 -0.18962 0.17835 0.17536 0.17280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 267 266 265 264 263 RFO step: Lambda=-7.54818778D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.13724 0.02657 0.65019 0.16411 0.02189 Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54029 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93581 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00001 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64498 0.00000 0.00000 0.00000 0.00000 2.64497 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61720 0.00000 0.00000 0.00000 0.00000 2.61721 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95774 0.00000 0.00000 0.00000 0.00000 1.95775 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91367 0.00000 0.00000 0.00000 0.00000 1.91366 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90804 0.00000 0.00000 0.00000 0.00001 1.90805 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89658 0.00000 0.00000 0.00000 0.00000 1.89659 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 0.00000 0.00000 0.00000 0.00000 2.15218 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11339 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A51 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A52 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A53 2.07648 0.00000 0.00000 0.00000 0.00001 2.07649 A54 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A55 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A56 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A57 2.09185 0.00000 0.00000 0.00000 0.00001 2.09186 A58 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A59 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A60 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A61 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A62 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A63 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A64 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 A65 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A66 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A67 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A68 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A71 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A72 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13816 0.00000 0.00000 0.00000 0.00000 2.13816 A75 2.06208 0.00000 0.00000 0.00000 0.00000 2.06209 A76 2.10240 0.00000 0.00000 0.00000 0.00000 2.10239 A77 2.11871 0.00000 0.00000 0.00000 0.00000 2.11870 A78 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A79 2.11835 0.00000 0.00000 0.00000 0.00000 2.11835 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 A82 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14140 0.00000 0.00001 0.00000 0.00000 3.14140 A85 3.14200 0.00000 0.00000 0.00001 0.00001 3.14200 D1 0.00022 0.00000 0.00000 0.00000 -0.00001 0.00022 D2 3.12768 0.00000 0.00000 0.00000 0.00000 3.12769 D3 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D4 -3.11299 0.00000 0.00000 0.00000 0.00000 -3.11299 D5 1.26202 0.00000 0.00000 0.00000 0.00000 1.26202 D6 -0.85161 0.00000 0.00000 0.00000 0.00000 -0.85160 D7 -2.95251 0.00000 0.00000 0.00000 0.00001 -2.95250 D8 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D9 3.08652 0.00000 0.00000 0.00000 0.00000 3.08651 D10 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D11 -3.14044 0.00000 0.00000 0.00001 0.00001 -3.14043 D12 -3.08115 0.00000 0.00000 0.00001 0.00000 -3.08115 D13 0.06779 0.00000 0.00000 0.00001 0.00001 0.06780 D14 -1.58406 0.00000 0.00000 -0.00001 -0.00001 -1.58407 D15 2.55746 0.00000 0.00000 -0.00001 -0.00001 2.55745 D16 0.51364 0.00000 0.00000 -0.00001 -0.00001 0.51363 D17 1.48424 0.00000 0.00000 -0.00001 -0.00001 1.48423 D18 -0.65743 0.00000 0.00000 -0.00001 -0.00001 -0.65744 D19 -2.70124 0.00000 0.00000 -0.00002 -0.00002 -2.70126 D20 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D23 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D24 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D25 3.13812 0.00000 0.00000 -0.00001 -0.00001 3.13811 D26 -0.00848 0.00000 0.00000 0.00001 0.00001 -0.00847 D27 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D28 0.01512 0.00000 0.00000 -0.00001 -0.00001 0.01512 D29 -3.13637 0.00000 0.00000 -0.00001 -0.00001 -3.13637 D30 0.95119 0.00000 0.00000 -0.00001 0.00000 0.95118 D31 3.07344 0.00000 0.00000 -0.00001 -0.00001 3.07344 D32 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0.00000 0.00001 0.00001 2.04324 D51 -1.06631 0.00000 0.00000 0.00001 0.00000 -1.06631 D52 -2.13121 0.00000 0.00000 0.00001 0.00000 -2.13120 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00679 0.00000 -0.00001 -0.00001 -0.00002 1.00677 D55 3.10333 0.00000 -0.00001 -0.00001 -0.00002 3.10332 D56 -1.08920 0.00000 -0.00001 -0.00001 -0.00002 -1.08922 D57 -1.13179 0.00000 -0.00001 0.00000 -0.00001 -1.13181 D58 0.96476 0.00000 -0.00001 -0.00001 -0.00002 0.96474 D59 3.05540 0.00000 -0.00001 -0.00001 -0.00002 3.05538 D60 3.08474 0.00000 -0.00001 0.00000 -0.00001 3.08473 D61 -1.10190 0.00000 -0.00001 -0.00001 -0.00001 -1.10191 D62 0.98875 0.00000 -0.00001 -0.00001 -0.00002 0.98874 D63 2.36961 0.00000 0.00000 0.00001 0.00001 2.36963 D64 -0.78746 0.00000 0.00000 0.00002 0.00002 -0.78744 D65 -1.76472 0.00000 0.00000 0.00002 0.00002 -1.76470 D66 1.36140 0.00000 0.00000 0.00002 0.00002 1.36142 D67 0.30959 0.00000 0.00000 0.00002 0.00002 0.30961 D68 -2.84748 0.00000 0.00000 0.00003 0.00003 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-0.00001 -0.00001 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13808 0.00000 0.00000 0.00001 0.00001 3.13810 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00001 0.00001 0.00617 D92 -3.13144 0.00000 0.00000 -0.00001 -0.00001 -3.13145 D93 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D94 0.00301 0.00000 0.00000 -0.00001 -0.00001 0.00300 D95 -0.00410 0.00000 0.00000 0.00000 0.00001 -0.00409 D96 3.14061 0.00000 0.00000 0.00000 0.00001 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 -0.00001 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02231 0.00000 0.00000 0.00000 0.00000 -0.02231 D106 3.10856 0.00000 0.00000 -0.00001 0.00000 3.10856 D107 -3.13280 0.00000 0.00000 -0.00001 0.00000 -3.13281 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13925 0.00000 0.00000 0.00001 0.00001 3.13925 D110 -0.00037 0.00000 0.00000 0.00001 0.00000 -0.00037 D111 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D112 -3.13693 0.00000 0.00000 0.00001 0.00001 -3.13693 D113 -3.14047 0.00000 0.00000 -0.00001 -0.00001 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00066 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 -0.00001 -0.00001 -3.14033 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00001 0.00001 3.13181 D122 0.00075 0.00000 0.00000 0.00001 0.00001 0.00075 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.554338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992883 7.927211 6.676601 2 9 0 -2.008223 10.811972 2.835785 3 9 0 2.410631 9.471160 -0.001272 4 8 0 1.072964 8.393585 4.469786 5 7 0 1.117559 11.168648 5.085069 6 7 0 2.150428 10.905421 5.917349 7 7 0 2.702116 12.547853 4.464208 8 7 0 -0.511187 7.358238 6.486003 9 7 0 3.789623 4.282775 11.979338 10 6 0 3.071521 11.757022 5.506424 11 6 0 1.466713 12.143123 4.227433 12 6 0 -0.105005 10.395912 5.144851 13 6 0 -0.064662 9.168955 4.192746 14 6 0 -1.365138 8.319003 4.371650 15 6 0 -1.373275 7.103730 3.433115 16 6 0 -1.499134 7.858964 5.799882 17 6 0 -2.209193 7.235581 8.040142 18 6 0 -0.890798 7.007285 7.765115 19 6 0 2.997917 4.745142 11.268969 20 6 0 0.109878 6.429501 8.681373 21 6 0 -0.108313 6.399052 10.064152 22 6 0 0.832881 5.844383 10.916435 23 6 0 2.017682 5.317029 10.389945 24 6 0 2.251554 5.349818 9.010909 25 6 0 1.300925 5.903311 8.167522 26 6 0 0.061701 9.652648 2.750727 27 6 0 1.187184 9.326274 1.996230 28 6 0 1.312087 9.800844 0.700738 29 6 0 0.351367 10.601328 0.105447 30 6 0 -0.777127 10.933130 0.846799 31 6 0 -0.900395 10.457881 2.141104 32 1 0 4.041858 11.814009 5.979044 33 1 0 0.798929 12.522169 3.467283 34 1 0 0.906300 7.948051 5.319926 35 1 0 -2.219959 8.956345 4.135345 36 1 0 -2.757675 7.021881 8.945355 37 1 0 -1.011570 6.826192 10.485608 38 1 0 0.658281 5.826262 11.985993 39 1 0 3.170435 4.941487 8.606019 40 1 0 1.475878 5.925081 7.098391 41 1 0 1.960851 8.706593 2.429088 42 1 0 0.483677 10.955166 -0.909704 43 1 0 -1.560749 11.556287 0.432855 44 1 0 -0.945945 11.045319 4.899814 45 1 0 -0.211089 10.061047 6.177043 46 1 0 -0.493704 6.482383 3.614186 47 1 0 -2.269537 6.501857 3.599610 48 1 0 -1.364739 7.426102 2.389528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903393 0.000000 3 F 8.727871 5.419681 0.000000 4 O 4.649585 4.244086 4.789664 0.000000 5 N 5.471345 3.867430 5.515829 2.842805 0.000000 6 N 5.991648 5.176789 6.095481 3.092844 1.352330 7 N 7.660158 5.277531 5.430609 4.462299 2.190547 8 N 2.553208 5.243423 7.422008 2.765250 4.374318 9 N 9.348974 12.643180 13.128442 8.981779 10.103768 10 C 7.267307 5.816291 5.999722 4.047414 2.083673 11 C 6.607596 3.972887 5.090415 3.777937 1.344265 12 C 4.096411 3.021114 5.802256 2.419222 1.447535 13 C 4.035584 2.884142 4.879364 1.404330 2.488506 14 C 2.848833 2.997888 5.891210 2.441216 3.846197 15 C 3.717721 3.809334 5.631846 2.953388 5.045470 16 C 1.733373 4.214890 7.179054 2.944598 4.279258 17 C 1.718071 6.317934 9.539650 4.986077 5.938750 18 C 2.539663 6.326340 8.791296 4.078895 5.341638 19 C 8.191770 11.531976 12.235134 7.952702 9.112508 20 C 3.986147 7.606793 9.483326 4.745800 6.033933 21 C 4.704414 8.679447 10.821076 6.055617 7.003076 22 C 6.078720 9.901804 11.612026 6.936523 7.901498 23 C 6.760749 10.171904 11.197705 6.738395 7.949426 24 C 6.292540 9.279708 9.911114 5.592440 7.110341 25 C 4.975520 7.966984 8.982772 4.463931 6.104008 26 C 5.264988 2.373995 3.622694 2.358614 2.976953 27 C 6.429324 3.622537 2.346877 2.646023 3.597238 28 C 7.599619 4.074956 1.344733 4.030296 4.596856 29 C 7.843148 3.614801 2.351433 4.943915 5.070063 30 C 6.923273 2.342294 3.608100 4.795640 4.648466 31 C 5.599423 1.354712 4.065253 3.684865 3.639266 32 H 8.067302 6.891128 6.626766 4.774044 3.125253 33 H 6.766919 3.347188 4.892557 4.257383 2.133254 34 H 4.128514 4.781991 5.735680 0.974174 3.236052 35 H 2.848598 2.275311 6.230489 3.357364 4.115251 36 H 2.454015 7.228645 10.618497 6.048643 6.864031 37 H 4.432423 8.683291 11.343807 6.556837 7.249547 38 H 6.777509 10.756107 12.651108 7.953393 8.739266 39 H 7.115033 9.725055 9.756060 5.781418 7.442374 40 H 4.914902 7.361419 7.990849 3.628418 5.628220 41 H 6.571780 4.511272 2.587183 2.247392 3.718480 42 H 8.877331 4.500973 2.596281 5.987310 6.031972 43 H 7.362443 2.555056 4.506448 5.765062 5.382072 44 H 4.131528 2.333046 6.145341 3.360447 2.075470 45 H 3.541355 3.867504 6.737430 2.709972 2.045603 46 H 4.208539 4.652421 5.517200 2.615185 5.169212 47 H 3.467382 4.385066 6.609621 3.938040 5.954658 48 H 4.613128 3.475245 4.914428 3.347520 5.237785 6 7 8 9 10 6 N 0.000000 7 N 2.261319 0.000000 8 N 4.471025 6.430013 0.000000 9 N 9.126561 11.223697 7.624446 0.000000 10 C 1.320036 1.359445 5.757141 9.913559 0.000000 11 C 2.203449 1.321396 5.648748 11.281534 2.088133 12 C 2.437895 3.601951 3.345315 9.962368 3.474719 13 C 3.300938 4.375580 2.955860 9.968013 4.273112 14 C 4.630113 5.868074 2.474427 10.036912 5.726398 15 C 5.748109 6.878259 3.182467 10.375511 6.760766 16 C 4.755418 6.435853 1.302892 8.885142 6.014304 17 C 6.081140 8.070222 2.305128 7.760291 7.399263 18 C 5.278140 7.382609 1.379638 6.862140 6.584957 19 C 8.204092 10.357344 6.482195 1.159830 9.076277 20 C 5.642476 7.870096 2.463315 5.387535 6.872708 21 C 6.527269 8.778703 3.726325 4.831197 7.719589 22 C 7.234701 9.490089 4.871037 3.508661 8.320999 23 C 7.159041 9.373773 5.079614 2.595309 8.150636 24 C 6.359643 8.525679 4.247545 3.509389 7.348879 25 C 5.550318 7.734843 2.868461 4.832153 6.669511 26 C 3.994961 4.276683 4.420950 11.309297 4.591435 27 C 4.335518 4.331802 5.188033 11.483554 4.666983 28 C 5.397772 4.862298 6.539109 12.798207 5.478765 29 C 6.091576 5.321069 7.209239 13.882904 6.156739 30 C 5.855068 5.272391 6.682155 13.748304 6.099426 31 C 4.875227 4.768949 5.351394 12.526734 5.365563 32 H 2.099249 2.151317 6.390706 9.632582 1.080819 33 H 3.231601 2.148636 6.123337 12.218303 3.147732 34 H 3.263557 5.011525 1.927922 8.129918 4.385342 35 H 5.106341 6.101959 3.316540 10.930945 6.141939 36 H 6.952710 8.968074 3.347873 7.718476 8.259983 37 H 6.892556 9.098688 4.065746 5.634861 8.110301 38 H 8.053123 10.292438 5.827906 3.491088 9.109470 39 H 6.621017 8.673565 4.887689 3.492360 7.487909 40 H 5.162719 7.232129 2.525349 5.645726 6.252357 41 H 4.127802 4.409815 4.938380 10.682783 4.473109 42 H 7.027744 6.028022 8.283968 14.885480 6.964669 43 H 6.654032 5.950380 7.440820 14.657821 6.873087 44 H 3.262280 3.969346 4.037273 10.875534 4.124867 45 H 2.521343 4.195804 2.736913 9.113767 3.755208 46 H 5.644401 6.908381 3.002459 9.651991 6.641778 47 H 6.655778 7.875210 3.486610 10.576275 7.731727 48 H 6.075160 6.861190 4.185004 11.331920 6.939186 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345443 1.553562 0.000000 14 C 4.760680 2.549377 1.563862 0.000000 15 C 5.838832 3.921353 2.560208 1.535514 0.000000 16 C 5.442689 2.967956 2.521244 1.506465 2.487529 17 C 7.220319 4.774726 4.810344 3.917150 4.684105 18 C 6.667075 4.355003 4.256424 3.668952 4.359852 19 C 10.327533 8.891803 8.889458 8.909643 9.277438 20 C 7.370486 5.318419 5.261449 4.931490 5.495319 21 C 8.339205 6.338330 6.492124 6.137621 6.787293 22 C 9.209702 7.409942 7.554228 7.334115 7.902731 23 C 9.212800 7.603411 7.588067 7.528292 7.942818 24 C 8.345454 6.779590 6.570035 6.589328 6.879489 25 C 7.381533 5.594340 5.322415 5.229923 5.568389 26 C 3.218259 2.512381 1.526219 2.538084 3.003630 27 C 3.604309 3.567589 2.533091 3.629265 3.682430 28 C 4.236480 4.702382 3.806421 4.779016 4.685241 29 C 4.540034 5.064194 4.350952 5.133799 5.126496 30 C 4.234099 4.383332 3.849062 4.427640 4.659263 31 C 3.577151 3.107890 2.563009 3.125080 3.625361 32 H 3.131745 4.461317 5.201027 6.635842 7.615258 33 H 1.080481 2.855223 3.537814 4.813281 5.837733 34 H 4.371068 2.654319 1.924554 2.489229 3.077238 35 H 4.873971 2.750361 2.166519 1.092137 2.154572 36 H 8.144406 5.732763 5.869373 4.953832 5.684017 37 H 8.577668 6.487561 6.781245 6.303489 7.067214 38 H 10.037506 8.262296 8.510637 8.263546 8.883178 39 H 8.598735 7.242855 6.914790 7.064625 7.216615 40 H 6.848835 5.128727 4.619390 4.608401 4.789691 41 H 3.909982 3.807483 2.725248 3.871174 3.833229 42 H 5.363561 6.108760 5.433804 6.185482 6.094417 43 H 4.889655 5.066415 4.698341 5.102194 5.372334 44 H 2.734627 1.090390 2.190284 2.808465 4.227285 45 H 3.309235 1.090325 2.180529 2.761520 4.198279 46 H 6.021901 4.220158 2.781453 2.169406 1.092018 47 H 6.795411 4.715573 3.510940 2.171636 1.092363 48 H 5.800457 4.242464 2.824770 2.173955 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431369 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735003 6.613743 5.702314 0.000000 20 C 3.596564 2.537524 1.474691 4.227705 0.000000 21 C 4.716961 3.034813 2.503557 3.719633 1.400219 22 C 5.972935 4.411655 3.775477 2.453567 2.420868 23 C 6.316495 5.202776 4.266843 1.435479 2.792226 24 C 5.538426 4.939306 3.764780 2.453880 2.420967 25 C 4.155794 3.756607 2.486833 3.720231 1.399826 26 C 3.866633 6.243163 5.748851 10.259894 6.750078 27 C 4.882322 7.241218 6.555590 10.499963 7.364986 28 C 6.138007 8.535036 7.909621 11.835948 8.746531 29 C 6.585705 8.991335 8.551646 12.881125 9.539862 30 C 5.874080 8.213822 7.955393 12.695030 9.080198 31 C 4.527639 6.847980 6.598198 11.452081 7.747491 32 H 6.810071 8.017840 7.115177 8.890558 7.194163 33 H 5.698034 7.609720 7.193086 11.233165 8.048734 34 H 2.454466 4.196842 3.177035 7.072808 3.773541 35 H 2.120028 4.267152 4.329058 9.790253 5.699074 36 H 3.489790 1.079773 2.208712 6.611321 2.939976 37 H 4.822900 2.753579 2.729186 4.584802 2.161082 38 H 6.859612 5.077236 4.648684 2.675226 3.403697 39 H 6.179883 5.875669 4.633385 2.675746 3.403950 40 H 3.778456 4.022941 2.686418 4.593754 2.150867 41 H 4.904307 7.144024 6.284325 9.742285 6.906687 42 H 7.650918 10.059156 9.629509 13.899853 10.611792 43 H 6.517589 8.772674 8.654727 13.586556 9.854592 44 H 3.356933 5.096230 4.951637 9.788381 6.059762 45 H 2.578853 3.930244 3.508482 8.030211 4.422988 46 H 2.771846 4.806172 4.202787 8.590991 5.103282 47 H 2.697491 4.501146 4.416765 9.468431 5.611699 48 H 3.440340 5.716541 5.412667 10.250112 6.538732 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407648 1.399660 0.000000 24 C 2.789118 2.426573 1.399111 0.000000 25 C 2.414315 2.789097 2.407619 1.386128 0.000000 26 C 8.006308 9.043030 8.998950 7.905674 6.703347 27 C 8.679764 9.582231 9.339070 8.133314 7.057935 28 C 10.062964 10.965569 10.699682 9.473815 8.422811 29 C 10.818791 11.821077 11.682094 10.511723 9.379237 30 C 10.293919 11.396712 11.420297 10.344031 9.121971 31 C 8.937348 10.064545 10.148247 9.122572 7.868141 32 H 7.951967 8.385213 8.109506 7.360921 6.873027 33 H 9.046232 10.004191 10.065915 9.180660 8.133481 34 H 5.092791 5.979275 5.819153 4.709977 3.527817 35 H 6.793346 8.061472 8.385836 7.534758 6.162474 36 H 2.942574 4.261895 5.272323 5.281332 4.281175 37 H 1.084411 2.133439 3.385719 3.873292 3.401891 38 H 2.146911 1.083866 2.157465 3.408319 3.872938 39 H 3.873092 3.408432 2.156910 1.083981 2.147663 40 H 3.395592 3.872650 3.390811 2.142504 1.083569 41 H 8.240169 9.027715 8.652608 7.394107 6.420554 42 H 11.896813 12.887964 12.721000 11.530997 10.420421 43 H 11.021276 12.176238 12.283206 11.253307 9.998519 44 H 6.997128 8.149459 8.469824 7.717760 6.493579 45 H 5.341384 6.428994 6.724706 6.024208 4.851285 46 H 6.462006 7.449142 7.319563 6.159851 4.928375 47 H 6.817020 7.974535 8.117432 7.144901 5.828574 48 H 7.844316 8.946480 8.938435 7.825037 6.542925 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385322 0.000000 29 C 2.825139 2.428871 1.384966 0.000000 30 C 2.442992 2.785982 2.380803 1.390394 0.000000 31 C 1.394873 2.378972 2.720557 2.394031 1.384298 32 H 5.561939 5.495526 6.274153 7.041979 7.094963 33 H 3.048132 3.539560 3.914424 3.897677 3.446148 34 H 3.196839 3.609065 4.993436 5.876957 5.635023 35 H 2.758256 4.039961 4.998505 5.055469 4.099266 36 H 7.296795 8.316398 9.605171 10.031080 9.209074 37 H 8.304766 9.118907 10.487689 11.129106 10.479911 38 H 10.014353 10.598357 11.982560 12.807920 12.337833 39 H 8.132879 8.176121 9.463630 10.594371 10.568280 40 H 5.898885 6.138690 7.481868 8.487231 8.320998 41 H 2.145984 1.081634 2.146037 3.402906 3.867510 42 H 3.908117 3.404801 2.147614 1.083161 2.162271 43 H 3.410090 3.868880 3.377355 2.162250 1.083391 44 H 2.751991 3.992011 4.927440 4.986593 4.058080 45 H 3.461336 4.469257 5.690140 6.121482 5.430693 46 H 3.332359 3.678435 4.770876 5.476414 5.248611 47 H 4.010331 4.743109 5.666993 5.990324 5.425997 48 H 2.668838 3.205876 3.956869 4.271312 3.876151 31 32 33 34 35 31 C 0.000000 32 H 6.402713 0.000000 33 H 2.984583 4.162574 0.000000 34 H 4.434896 5.021135 4.936230 0.000000 35 H 2.823625 7.125716 4.719650 3.491902 0.000000 36 H 7.845599 8.831599 8.538844 5.237006 5.212243 37 H 9.101224 8.409790 9.218402 5.623261 6.806144 38 H 10.991051 9.131546 10.836206 6.999996 8.928290 39 H 9.423237 7.408909 9.460306 4.996414 8.072321 40 H 7.125143 6.520481 7.560739 2.753138 5.623826 41 H 3.366998 5.156435 4.121472 3.169292 4.522485 42 H 3.386794 7.800841 4.659710 6.930342 6.062793 43 H 2.135574 7.887702 3.963428 6.556612 4.571946 44 H 2.820929 5.160794 2.697743 3.633231 2.563462 45 H 4.113566 4.604306 3.797374 2.539283 3.069928 46 H 4.259103 7.388513 6.178308 2.649102 3.061380 47 H 4.433049 8.585708 6.758487 3.890618 2.512763 48 H 3.077176 7.833878 5.640293 3.743965 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726917 2.457523 0.000000 39 H 6.291715 4.957231 4.303250 0.000000 40 H 4.747338 4.297980 4.956498 2.472230 0.000000 41 H 8.219762 8.790831 10.066152 7.334412 5.456593 42 H 11.095012 12.212180 13.879306 11.572900 9.508724 43 H 9.718854 11.123544 13.085575 11.529974 9.239100 44 H 5.986386 7.000459 8.945726 8.242409 6.075838 45 H 4.835823 5.446906 7.241071 6.598828 4.560807 46 H 5.817042 6.899480 8.476126 6.381119 4.040981 47 H 5.393115 7.007470 8.908421 7.555938 5.157740 48 H 6.714352 8.125954 9.937013 8.086154 5.700488 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518627 0.000000 44 H 4.474773 5.983515 4.537929 0.000000 45 H 4.538617 7.176638 6.087119 1.772037 0.000000 46 H 3.518013 6.436354 6.083088 4.762115 4.410776 47 H 4.911942 6.909853 6.006495 4.907695 4.852650 48 H 3.563814 5.172608 4.574430 4.424438 4.755955 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319488 0.0729773 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4913572939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4489016343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000005 -0.000002 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3675 3514. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3657 3565. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 0.000000275 0.000001621 0.000001911 2 9 0.000000312 0.000002021 0.000001509 3 9 -0.000000934 -0.000000237 -0.000001111 4 8 -0.000001583 -0.000000392 -0.000000060 5 7 -0.000000163 -0.000002023 0.000000552 6 7 0.000003477 -0.000001062 0.000000667 7 7 0.000002791 -0.000002140 0.000001358 8 7 0.000000474 -0.000001159 -0.000001040 9 7 0.000000748 -0.000003090 -0.000001566 10 6 0.000001901 -0.000000690 -0.000002038 11 6 0.000001620 0.000001399 -0.000000923 12 6 0.000000766 0.000000418 -0.000000879 13 6 -0.000000360 -0.000000675 0.000000760 14 6 0.000000183 0.000002086 0.000000317 15 6 -0.000003091 0.000001929 0.000000628 16 6 -0.000001353 0.000001724 0.000002158 17 6 -0.000000104 0.000001197 -0.000000028 18 6 -0.000000853 0.000001218 0.000002146 19 6 -0.000001412 -0.000002146 -0.000001321 20 6 0.000000456 -0.000000938 -0.000001620 21 6 0.000000620 -0.000000773 0.000000029 22 6 -0.000000312 -0.000000714 -0.000000087 23 6 0.000000212 -0.000002742 -0.000001360 24 6 -0.000000557 -0.000001131 -0.000001771 25 6 -0.000001097 -0.000000644 -0.000001385 26 6 -0.000000113 0.000000563 0.000000929 27 6 -0.000000970 0.000000079 -0.000000097 28 6 -0.000002611 0.000000859 -0.000000205 29 6 0.000000753 0.000000132 -0.000000025 30 6 -0.000000742 0.000000716 0.000001352 31 6 0.000000741 0.000001452 0.000000150 32 1 0.000001860 -0.000002698 -0.000000942 33 1 0.000001615 -0.000000141 0.000000104 34 1 -0.000000274 0.000000330 -0.000001220 35 1 0.000000321 0.000001006 0.000000704 36 1 0.000000606 0.000001537 0.000000420 37 1 0.000001428 0.000000071 0.000000600 38 1 0.000000905 -0.000001122 -0.000000103 39 1 -0.000000580 -0.000002401 -0.000001750 40 1 -0.000000947 -0.000001025 -0.000000413 41 1 -0.000001245 -0.000000588 -0.000000621 42 1 -0.000000887 0.000000935 0.000000384 43 1 -0.000000439 0.000002145 0.000001239 44 1 0.000001837 0.000000645 0.000001009 45 1 0.000001114 0.000000295 0.000000610 46 1 -0.000001159 0.000000457 0.000000191 47 1 -0.000001503 0.000002168 0.000000487 48 1 -0.000001724 0.000001527 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003477 RMS 0.000001269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001726 RMS 0.000000404 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 DE= 1.21D-10 DEPred=-1.55D-11 R=-7.81D+00 Trust test=-7.81D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00300 0.00346 0.00414 0.00526 Eigenvalues --- 0.00778 0.00882 0.01134 0.01226 0.01429 Eigenvalues --- 0.01542 0.01655 0.01751 0.01766 0.01827 Eigenvalues --- 0.01863 0.01966 0.02060 0.02092 0.02121 Eigenvalues --- 0.02174 0.02229 0.02242 0.02299 0.02348 Eigenvalues --- 0.02432 0.02470 0.02586 0.02690 0.02774 Eigenvalues --- 0.03092 0.03298 0.03889 0.03964 0.04255 Eigenvalues --- 0.04625 0.04695 0.04892 0.05087 0.05431 Eigenvalues --- 0.05537 0.05671 0.05974 0.06485 0.07098 Eigenvalues --- 0.07285 0.07844 0.08270 0.08811 0.10151 Eigenvalues --- 0.11479 0.11918 0.12387 0.12968 0.13398 Eigenvalues --- 0.13878 0.14355 0.14680 0.14855 0.15129 Eigenvalues --- 0.15274 0.15428 0.15563 0.15660 0.15801 Eigenvalues --- 0.16692 0.18000 0.18165 0.19048 0.19248 Eigenvalues --- 0.19928 0.20347 0.20651 0.21251 0.21749 Eigenvalues --- 0.21987 0.22178 0.22295 0.22750 0.23345 Eigenvalues --- 0.23520 0.24116 0.24642 0.25777 0.27207 Eigenvalues --- 0.27515 0.27806 0.28745 0.29138 0.29745 Eigenvalues --- 0.29983 0.31573 0.31808 0.32521 0.32823 Eigenvalues --- 0.33575 0.33963 0.34144 0.34403 0.34590 Eigenvalues --- 0.34932 0.34993 0.35269 0.35361 0.35477 Eigenvalues --- 0.35595 0.35824 0.35960 0.36157 0.36415 Eigenvalues --- 0.36703 0.37056 0.37390 0.38279 0.39085 Eigenvalues --- 0.39251 0.40752 0.41558 0.42674 0.43177 Eigenvalues --- 0.43888 0.44375 0.45778 0.46190 0.46882 Eigenvalues --- 0.47359 0.47912 0.48758 0.49388 0.49798 Eigenvalues --- 0.50169 0.51019 0.51826 0.52706 0.59186 Eigenvalues --- 0.62484 0.66026 1.26129 Eigenvalue 1 is 4.22D-09 Eigenvector: D62 D60 D61 D56 D59 1 -0.23971 -0.23279 -0.22679 -0.22599 -0.22251 D54 D57 D55 D58 D76 1 -0.21907 -0.21559 -0.21307 -0.20958 0.20388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 268 267 266 265 264 RFO step: Lambda=-8.48770991D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.00635 0.01467 0.02080 0.63998 0.31821 Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54029 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R37 2.64497 0.00000 0.00000 0.00000 0.00000 2.64498 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63378 0.00000 0.00000 0.00000 0.00000 2.63378 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61721 0.00000 0.00000 0.00000 0.00000 2.61720 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 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56328 0.00000 0.00000 0.00000 0.00000 1.56328 A2 1.86093 0.00000 0.00000 0.00000 0.00000 1.86093 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25583 0.00000 0.00000 0.00000 0.00000 2.25583 A6 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A7 1.78569 0.00000 0.00000 0.00000 0.00000 1.78569 A8 1.95775 0.00000 0.00000 0.00000 0.00000 1.95774 A9 2.00903 0.00000 0.00000 0.00000 0.00000 2.00903 A10 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A17 1.86004 0.00000 0.00000 0.00000 0.00000 1.86004 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 1.91366 0.00000 0.00000 0.00000 0.00000 1.91367 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A24 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A25 1.90805 0.00000 0.00000 0.00000 -0.00001 1.90804 A26 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A27 1.94403 0.00000 0.00000 0.00000 -0.00001 1.94403 A28 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 0.00000 0.00000 0.00000 1.91487 A31 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A34 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A35 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89659 0.00000 0.00000 0.00000 0.00000 1.89658 A38 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A39 1.98474 0.00000 0.00000 0.00000 0.00000 1.98474 A40 2.14617 0.00000 0.00000 0.00000 0.00000 2.14617 A41 2.15218 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Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.468924D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992879 7.927231 6.676606 2 9 0 -2.008224 10.811970 2.835800 3 9 0 2.410635 9.471211 -0.001273 4 8 0 1.072965 8.393569 4.469771 5 7 0 1.117570 11.168636 5.085057 6 7 0 2.150451 10.905412 5.917326 7 7 0 2.702113 12.547856 4.464190 8 7 0 -0.511192 7.358213 6.485998 9 7 0 3.789628 4.282811 11.979358 10 6 0 3.071534 11.757021 5.506396 11 6 0 1.466709 12.143123 4.227426 12 6 0 -0.104992 10.395898 5.144848 13 6 0 -0.064659 9.168943 4.192741 14 6 0 -1.365135 8.318994 4.371650 15 6 0 -1.373266 7.103721 3.433116 16 6 0 -1.499133 7.858959 5.799883 17 6 0 -2.209195 7.235593 8.040145 18 6 0 -0.890804 7.007275 7.765117 19 6 0 2.997909 4.745159 11.268991 20 6 0 0.109868 6.429484 8.681374 21 6 0 -0.108324 6.399041 10.064154 22 6 0 0.832868 5.844379 10.916443 23 6 0 2.017672 5.317026 10.389957 24 6 0 2.251547 5.349812 9.010921 25 6 0 1.300918 5.903295 8.167528 26 6 0 0.061699 9.652645 2.750726 27 6 0 1.187184 9.326286 1.996225 28 6 0 1.312085 9.800874 0.700738 29 6 0 0.351359 10.601353 0.105453 30 6 0 -0.777139 10.933139 0.846809 31 6 0 -0.900399 10.457882 2.141111 32 1 0 4.041876 11.814006 5.979004 33 1 0 0.798917 12.522167 3.467281 34 1 0 0.906305 7.948032 5.319909 35 1 0 -2.219955 8.956331 4.135337 36 1 0 -2.757678 7.021907 8.945359 37 1 0 -1.011580 6.826184 10.485609 38 1 0 0.658267 5.826265 11.986001 39 1 0 3.170433 4.941483 8.606037 40 1 0 1.475875 5.925061 7.098399 41 1 0 1.960855 8.706605 2.429075 42 1 0 0.483667 10.955204 -0.909694 43 1 0 -1.560767 11.556294 0.432873 44 1 0 -0.945933 11.045306 4.899821 45 1 0 -0.211069 10.061033 6.177041 46 1 0 -0.493691 6.482379 3.614187 47 1 0 -2.269525 6.501844 3.599609 48 1 0 -1.364730 7.426094 2.389528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903372 0.000000 3 F 8.727881 5.419680 0.000000 4 O 4.649588 4.244084 4.789667 0.000000 5 N 5.471336 3.867423 5.515798 2.842810 0.000000 6 N 5.991653 5.176786 6.095445 3.092854 1.352332 7 N 7.660149 5.277521 5.430568 4.462315 2.190548 8 N 2.553210 5.243423 7.422030 2.765264 4.374337 9 N 9.348977 12.643167 13.128467 8.981786 10.103755 10 C 7.267309 5.816283 5.999678 4.047429 2.083674 11 C 6.607582 3.972877 5.090384 3.777953 1.344267 12 C 4.096399 3.021111 5.802240 2.419222 1.447535 13 C 4.035579 2.884141 4.879365 1.404329 2.488507 14 C 2.848834 2.997887 5.891222 2.441212 3.846197 15 C 3.717734 3.809339 5.631869 2.953372 5.045465 16 C 1.733372 4.214883 7.179071 2.944604 4.279261 17 C 1.718069 6.317917 9.539665 4.986085 5.938749 18 C 2.539664 6.326333 8.791319 4.078909 5.341649 19 C 8.191771 11.531968 12.235167 7.952716 9.112506 20 C 3.986148 7.606788 9.483353 4.745817 6.033947 21 C 4.704413 8.679439 10.821100 6.055634 7.003089 22 C 6.078719 9.901796 11.612054 6.936540 7.901508 23 C 6.760751 10.171899 11.197738 6.738411 7.949433 24 C 6.292545 9.279706 9.911150 5.592456 7.110347 25 C 4.975525 7.966984 8.982806 4.463948 6.104020 26 C 5.264982 2.373995 3.622694 2.358611 2.976944 27 C 6.429327 3.622536 2.346877 2.646023 3.597219 28 C 7.599621 4.074954 1.344734 4.030297 4.596832 29 C 7.843144 3.614801 2.351432 4.943916 5.070045 30 C 6.923259 2.342293 3.608099 4.795639 4.648455 31 C 5.599409 1.354713 4.065252 3.684863 3.639257 32 H 8.067307 6.891119 6.626715 4.774056 3.125253 33 H 6.766899 3.347176 4.892528 4.257395 2.133257 34 H 4.128522 4.781988 5.735683 0.974172 3.236059 35 H 2.848597 2.275308 6.230490 3.357360 4.115257 36 H 2.454011 7.228622 10.618511 6.048650 6.864025 37 H 4.432421 8.683281 11.343827 6.556853 7.249561 38 H 6.777506 10.756096 12.651133 7.953410 8.739274 39 H 7.115041 9.725058 9.756101 5.781433 7.442378 40 H 4.914912 7.361425 7.990888 3.628436 5.628233 41 H 6.571789 4.511272 2.587183 2.247394 3.718463 42 H 8.877327 4.500973 2.596280 5.987311 6.031951 43 H 7.362421 2.555052 4.506449 5.765060 5.382061 44 H 4.131506 2.333043 6.145327 3.360447 2.075468 45 H 3.541347 3.867502 6.737417 2.709972 2.045604 46 H 4.208557 4.652425 5.517225 2.615164 5.169200 47 H 3.467402 4.385073 6.609644 3.938025 5.954655 48 H 4.613138 3.475255 4.914450 3.347502 5.237777 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 4.471057 6.430041 0.000000 9 N 9.126553 11.223698 7.624445 0.000000 10 C 1.320036 1.359443 5.757174 9.913562 0.000000 11 C 2.203451 1.321397 5.648770 11.281530 2.088134 12 C 2.437899 3.601952 3.345327 9.962351 3.474722 13 C 3.300944 4.375587 2.955869 9.968010 4.273119 14 C 4.630120 5.868078 2.474427 10.036911 5.726404 15 C 5.748107 6.878258 3.182457 10.375513 6.760765 16 C 4.755432 6.435860 1.302892 8.885142 6.014318 17 C 6.081154 8.070225 2.305129 7.760296 7.399276 18 C 5.278165 7.382628 1.379640 6.862141 6.584985 19 C 8.204098 10.357359 6.482196 1.159830 9.076295 20 C 5.642505 7.870123 2.463316 5.387536 6.872742 21 C 6.527298 8.778729 3.726327 4.831197 7.719624 22 C 7.234725 9.490113 4.871040 3.508663 8.321032 23 C 7.159058 9.373797 5.079615 2.595308 8.150664 24 C 6.359658 8.525703 4.247546 3.509387 7.348905 25 C 5.550341 7.734872 2.868461 4.832153 6.669543 26 C 3.994955 4.276680 4.420959 11.309298 4.591429 27 C 4.335500 4.331787 5.188050 11.483567 4.666963 28 C 5.397745 4.862269 6.539126 12.798223 5.478733 29 C 6.091556 5.321044 7.209252 13.882914 6.156712 30 C 5.855057 5.272376 6.682161 13.748305 6.099411 31 C 4.875220 4.768939 5.351400 12.526730 5.365553 32 H 2.099247 2.151316 6.390741 9.632589 1.080819 33 H 3.231603 2.148637 6.123353 12.218297 3.147733 34 H 3.263572 5.011542 1.927939 8.129924 4.385361 35 H 5.106354 6.101963 3.316543 10.930944 6.141948 36 H 6.952720 8.968071 3.347873 7.718485 8.259993 37 H 6.892586 9.098710 4.065751 5.634858 8.110335 38 H 8.053146 10.292460 5.827909 3.491091 9.109500 39 H 6.621025 8.673588 4.887690 3.492356 7.487931 40 H 5.162739 7.232159 2.525351 5.645724 6.252387 41 H 4.127783 4.409804 4.938401 10.682802 4.473092 42 H 7.027720 6.027991 8.283981 14.885492 6.964638 43 H 6.654022 5.950366 7.440821 14.657817 6.873073 44 H 3.262282 3.969341 4.037278 10.875510 4.124865 45 H 2.521349 4.195804 2.736926 9.113742 3.755212 46 H 5.644392 6.908378 3.002448 9.651995 6.641772 47 H 6.655780 7.875210 3.486595 10.576277 7.731728 48 H 6.075155 6.861186 4.184997 11.331923 6.939181 11 12 13 14 15 11 C 0.000000 12 C 2.522836 0.000000 13 C 3.345450 1.553561 0.000000 14 C 4.760683 2.549377 1.563860 0.000000 15 C 5.838832 3.921349 2.560201 1.535513 0.000000 16 C 5.442692 2.967956 2.521245 1.506466 2.487532 17 C 7.220314 4.774719 4.810342 3.917149 4.684110 18 C 6.667087 4.355006 4.256429 3.668953 4.359851 19 C 10.327540 8.891793 8.889460 8.909645 9.277442 20 C 7.370504 5.318423 5.261455 4.931491 5.495316 21 C 8.339221 6.338332 6.492130 6.137621 6.787291 22 C 9.209717 7.409941 7.554234 7.334116 7.902731 23 C 9.212814 7.603408 7.588073 7.528294 7.942820 24 C 8.345471 6.779587 6.570041 6.589330 6.879491 25 C 7.381554 5.594342 5.322423 5.229926 5.568388 26 C 3.218257 2.512376 1.526219 2.538085 3.003630 27 C 3.604298 3.567578 2.533092 3.629271 3.682439 28 C 4.236457 4.702369 3.806422 4.779023 4.685257 29 C 4.540014 5.064185 4.350954 5.133805 5.126510 30 C 4.234086 4.383326 3.849062 4.427640 4.659270 31 C 3.577142 3.107885 2.563009 3.125080 3.625366 32 H 3.131745 4.461319 5.201031 6.635847 7.615255 33 H 1.080481 2.855223 3.537819 4.813280 5.837731 34 H 4.371082 2.654320 1.924552 2.489226 3.077222 35 H 4.873973 2.750370 2.166518 1.092135 2.154567 36 H 8.144396 5.732752 5.869369 4.953830 5.684023 37 H 8.577681 6.487564 6.781251 6.303490 7.067213 38 H 10.037517 8.262293 8.510641 8.263546 8.883179 39 H 8.598752 7.242851 6.914797 7.064630 7.216619 40 H 6.848858 5.128732 4.619401 4.608407 4.789692 41 H 3.909975 3.807474 2.725249 3.871181 3.833236 42 H 5.363537 6.108749 5.433805 6.185488 6.094433 43 H 4.889643 5.066409 4.698339 5.102190 5.372338 44 H 2.734622 1.090390 2.190283 2.808464 4.227284 45 H 3.309235 1.090326 2.180529 2.761522 4.198276 46 H 6.021898 4.220148 2.781443 2.169406 1.092019 47 H 6.795412 4.715572 3.510934 2.171636 1.092362 48 H 5.800455 4.242459 2.824763 2.173954 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431367 0.000000 18 C 2.226561 1.365988 0.000000 19 C 7.735004 6.613746 5.702315 0.000000 20 C 3.596564 2.537526 1.474691 4.227706 0.000000 21 C 4.716960 3.034813 2.503557 3.719629 1.400220 22 C 5.972935 4.411656 3.775477 2.453564 2.420870 23 C 6.316496 5.202780 4.266844 1.435478 2.792228 24 C 5.538429 4.939312 3.764783 2.453883 2.420967 25 C 4.155797 3.756612 2.486836 3.720233 1.399825 26 C 3.866635 6.243161 5.748857 10.259902 6.750087 27 C 4.882332 7.241226 6.555605 10.499984 7.365004 28 C 6.138018 8.535044 7.909637 11.835972 8.746550 29 C 6.585711 8.991336 8.551656 12.881143 9.539876 30 C 5.874079 8.213812 7.955395 12.695037 9.080203 31 C 4.527637 6.847970 6.598199 11.452083 7.747494 32 H 6.810086 8.017858 7.115209 8.890581 7.194204 33 H 5.698032 7.609710 7.193092 11.233169 8.048747 34 H 2.454474 4.196855 3.177053 7.072821 3.773559 35 H 2.120029 4.267151 4.329060 9.790255 5.699077 36 H 3.489787 1.079772 2.208711 6.611325 2.939979 37 H 4.822899 2.753578 2.729187 4.584796 2.161084 38 H 6.859612 5.077235 4.648685 2.675223 3.403700 39 H 6.179888 5.875676 4.633389 2.675750 3.403951 40 H 3.778463 4.022949 2.686424 4.593756 2.150867 41 H 4.904321 7.144039 6.284347 9.742312 6.906711 42 H 7.650925 10.059156 9.629520 13.899872 10.611807 43 H 6.517582 8.772656 8.654722 13.586557 9.854591 44 H 3.356926 5.096212 4.951631 9.788364 6.059758 45 H 2.578854 3.930238 3.508484 8.030193 4.422988 46 H 2.771851 4.806183 4.202789 8.590997 5.103280 47 H 2.697493 4.501154 4.416762 9.468433 5.611691 48 H 3.440343 5.716544 5.412667 10.250117 6.538730 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407647 1.399660 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414315 2.789100 2.407621 1.386129 0.000000 26 C 8.006315 9.043038 8.998960 7.905685 6.703360 27 C 8.679780 9.582250 9.339091 8.133338 7.057959 28 C 10.062981 10.965589 10.699706 9.473843 8.422838 29 C 10.818802 11.821090 11.682112 10.511745 9.379257 30 C 10.293921 11.396716 11.420305 10.344043 9.121983 31 C 8.937348 10.064546 10.148251 9.122579 7.868149 32 H 7.952010 8.385254 8.109542 7.360952 6.873063 33 H 9.046242 10.004200 10.065926 9.180673 8.133498 34 H 5.092810 5.979293 5.819169 4.709990 3.527833 35 H 6.793348 8.061474 8.385839 7.534762 6.162478 36 H 2.942573 4.261896 5.272328 5.281339 4.281181 37 H 1.084411 2.133435 3.385716 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872941 39 H 3.873091 3.408433 2.156911 1.083981 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240193 9.027741 8.652636 7.394137 6.420584 42 H 11.896823 12.887978 12.721019 11.531020 10.420443 43 H 11.021271 12.176235 12.283208 11.253314 9.998526 44 H 6.997121 8.149449 8.469814 7.717751 6.493576 45 H 5.341384 6.428989 6.724696 6.024198 4.851280 46 H 6.462007 7.449144 7.319566 6.159853 4.928374 47 H 6.817015 7.974532 8.117430 7.144898 5.828568 48 H 7.844315 8.946482 8.938438 7.825040 6.542926 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405802 1.385323 0.000000 29 C 2.825141 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390395 0.000000 31 C 1.394873 2.378971 2.720554 2.394031 1.384297 32 H 5.561930 5.495503 6.274118 7.041949 7.094946 33 H 3.048130 3.539549 3.914401 3.897656 3.446134 34 H 3.196836 3.609065 4.993437 5.876957 5.635021 35 H 2.758251 4.039958 4.998503 5.055465 4.099257 36 H 7.296791 8.316403 9.605176 10.031076 9.209060 37 H 8.304771 9.118921 10.487702 11.129113 10.479910 38 H 10.014359 10.598374 11.982577 12.807930 12.337834 39 H 8.132893 8.176148 9.463662 10.594397 10.568296 40 H 5.898901 6.138718 7.481899 8.487257 8.321015 41 H 2.145983 1.081634 2.146038 3.402906 3.867510 42 H 3.908118 3.404801 2.147614 1.083161 2.162272 43 H 3.410090 3.868880 3.377355 2.162253 1.083392 44 H 2.751988 3.992002 4.927428 4.986584 4.058075 45 H 3.461332 4.469249 5.690130 6.121475 5.430689 46 H 3.332358 3.678444 4.770893 5.476429 5.248618 47 H 4.010331 4.743116 5.667008 5.990337 5.426002 48 H 2.668837 3.205882 3.956884 4.271327 3.876159 31 32 33 34 35 31 C 0.000000 32 H 6.402701 0.000000 33 H 2.984573 4.162574 0.000000 34 H 4.434894 5.021152 4.936240 0.000000 35 H 2.823619 7.125724 4.719648 3.491901 0.000000 36 H 7.845585 8.831614 8.538827 5.237019 5.212241 37 H 9.101222 8.409832 9.218408 5.623281 6.806148 38 H 10.991050 9.131586 10.836211 7.000015 8.928292 39 H 9.423248 7.408934 9.460321 4.996424 8.072326 40 H 7.125156 6.520512 7.560760 2.753153 5.623832 41 H 3.366997 5.156412 4.121466 3.169294 4.522484 42 H 3.386794 7.800805 4.659685 6.930343 6.062789 43 H 2.135572 7.887686 3.963414 6.556608 4.571934 44 H 2.820925 5.160792 2.697738 3.633230 2.563471 45 H 4.113563 4.604310 3.797375 2.539285 3.069943 46 H 4.259107 7.388503 6.178306 2.649078 3.061377 47 H 4.433053 8.585707 6.758486 3.890602 2.512760 48 H 3.077183 7.833869 5.640291 3.743948 2.474042 36 37 38 39 40 36 H 0.000000 37 H 2.336565 0.000000 38 H 4.726916 2.457519 0.000000 39 H 6.291725 4.957230 4.303252 0.000000 40 H 4.747347 4.297982 4.956500 2.472231 0.000000 41 H 8.219776 8.790852 10.066177 7.334445 5.456626 42 H 11.095008 12.212186 13.879317 11.572929 9.508752 43 H 9.718831 11.123536 13.085568 11.529986 9.239113 44 H 5.986363 7.000452 8.945714 8.242401 6.075838 45 H 4.835813 5.446909 7.241064 6.598815 4.560805 46 H 5.817055 6.899482 8.476129 6.381123 4.040981 47 H 5.393125 7.007468 8.908419 7.555937 5.157735 48 H 6.714357 8.125954 9.937014 8.086159 5.700491 41 42 43 44 45 41 H 0.000000 42 H 4.287850 0.000000 43 H 4.950492 2.518631 0.000000 44 H 4.474765 5.983505 4.537923 0.000000 45 H 4.538610 7.176630 6.087114 1.772036 0.000000 46 H 3.518020 6.436372 6.083093 4.762109 4.410767 47 H 4.911947 6.909869 6.006498 4.907697 4.852651 48 H 3.563816 5.172625 4.574438 4.424438 4.755953 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319495 0.0729772 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 3126.4908945180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4484388526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= -0.000003 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3657 3553. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3657 3553. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 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 -0.000000018 0.000001905 0.000001207 2 9 0.000000421 0.000001641 0.000001225 3 9 -0.000001412 -0.000000531 -0.000000812 4 8 -0.000000688 -0.000000391 0.000000055 5 7 0.000001416 -0.000000078 0.000000285 6 7 0.000001661 -0.000001465 -0.000000130 7 7 0.000001973 -0.000001202 -0.000000041 8 7 -0.000000263 0.000000705 0.000000620 9 7 -0.000000407 -0.000003137 -0.000001772 10 6 0.000001629 -0.000001607 -0.000001201 11 6 0.000002299 -0.000000684 -0.000000200 12 6 0.000001118 0.000000243 0.000000797 13 6 -0.000000136 0.000000609 0.000000192 14 6 -0.000000047 0.000001433 0.000000368 15 6 -0.000001821 0.000001178 0.000000321 16 6 -0.000000418 0.000000611 0.000000737 17 6 0.000000446 0.000000842 0.000000676 18 6 0.000000272 0.000000423 0.000000020 19 6 0.000000426 -0.000002593 -0.000001850 20 6 -0.000000130 -0.000000189 -0.000000214 21 6 0.000000548 -0.000000465 -0.000000312 22 6 0.000000253 -0.000001042 -0.000000629 23 6 -0.000000357 -0.000001887 -0.000001056 24 6 -0.000000550 -0.000001775 -0.000001259 25 6 -0.000000931 -0.000000727 -0.000000751 26 6 -0.000000425 0.000001011 0.000000453 27 6 -0.000000774 -0.000000099 -0.000000296 28 6 -0.000001292 0.000000094 -0.000000152 29 6 -0.000000622 0.000000727 0.000000221 30 6 -0.000000335 0.000001345 0.000001124 31 6 -0.000000014 0.000001322 0.000000579 32 1 0.000002335 -0.000002326 -0.000000692 33 1 0.000001641 -0.000000056 0.000000437 34 1 -0.000000327 -0.000000223 -0.000000338 35 1 -0.000000366 0.000001899 0.000000944 36 1 0.000000302 0.000001348 0.000001074 37 1 0.000000928 0.000000104 0.000000279 38 1 0.000000876 -0.000001158 -0.000000496 39 1 -0.000000948 -0.000002232 -0.000001687 40 1 -0.000000923 -0.000000975 -0.000000801 41 1 -0.000001101 -0.000000516 -0.000000638 42 1 -0.000000942 0.000000841 0.000000236 43 1 -0.000000036 0.000001968 0.000001159 44 1 0.000001399 0.000000725 0.000000837 45 1 0.000001196 0.000000363 0.000000213 46 1 -0.000002017 0.000000782 0.000000041 47 1 -0.000002023 0.000001775 0.000000617 48 1 -0.000001815 0.000001463 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000681 RMS 0.000000152 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 DE= -2.72D-10 DEPred=-1.47D-10 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00348 0.00413 0.00477 0.00663 Eigenvalues --- 0.00955 0.01071 0.01178 0.01341 0.01357 Eigenvalues --- 0.01615 0.01647 0.01751 0.01769 0.01908 Eigenvalues --- 0.01960 0.02058 0.02077 0.02090 0.02127 Eigenvalues --- 0.02206 0.02244 0.02337 0.02379 0.02435 Eigenvalues --- 0.02462 0.02639 0.02819 0.02897 0.03075 Eigenvalues --- 0.03110 0.03440 0.04113 0.04190 0.04466 Eigenvalues --- 0.04679 0.04881 0.04991 0.05136 0.05526 Eigenvalues --- 0.05617 0.06062 0.06392 0.07041 0.07396 Eigenvalues --- 0.08011 0.08707 0.08821 0.09658 0.10190 Eigenvalues --- 0.10773 0.11600 0.12788 0.12827 0.13706 Eigenvalues --- 0.14355 0.14506 0.14736 0.14842 0.15150 Eigenvalues --- 0.15417 0.15478 0.15647 0.15765 0.16538 Eigenvalues --- 0.16706 0.18047 0.18206 0.18794 0.19426 Eigenvalues --- 0.19579 0.20103 0.20396 0.21510 0.21789 Eigenvalues --- 0.22089 0.22316 0.22576 0.22939 0.23368 Eigenvalues --- 0.23982 0.24142 0.24729 0.26133 0.26317 Eigenvalues --- 0.27234 0.28612 0.28949 0.29051 0.29636 Eigenvalues --- 0.31017 0.31682 0.32503 0.32799 0.33224 Eigenvalues --- 0.33634 0.33994 0.34181 0.34476 0.34681 Eigenvalues --- 0.34974 0.35068 0.35260 0.35480 0.35594 Eigenvalues --- 0.35604 0.35801 0.35998 0.36124 0.36287 Eigenvalues --- 0.36561 0.37450 0.38001 0.38779 0.39949 Eigenvalues --- 0.40777 0.41853 0.42312 0.42766 0.44002 Eigenvalues --- 0.44254 0.45358 0.46139 0.46686 0.47763 Eigenvalues --- 0.48044 0.48464 0.49448 0.49885 0.50248 Eigenvalues --- 0.51006 0.52160 0.52928 0.55758 0.59887 Eigenvalues --- 0.62517 0.67376 1.27601 Eigenvalue 1 is 1.29D-08 Eigenvector: D54 D55 D57 D60 D58 1 -0.23436 -0.23083 -0.22870 -0.22527 -0.22517 D56 D61 D59 D62 D5 1 -0.22391 -0.22175 -0.21825 -0.21483 -0.17844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 269 268 267 266 265 RFO step: Lambda=-1.45706383D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.34732 0.11067 0.08074 0.03104 0.43023 Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55553 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.248999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992880 7.927209 6.676596 2 9 0 -2.008218 10.811986 2.835810 3 9 0 2.410618 9.471210 -0.001289 4 8 0 1.072966 8.393568 4.469768 5 7 0 1.117576 11.168629 5.085063 6 7 0 2.150455 10.905399 5.917330 7 7 0 2.702120 12.547846 4.464199 8 7 0 -0.511188 7.358219 6.485997 9 7 0 3.789612 4.282808 11.979371 10 6 0 3.071539 11.757007 5.506402 11 6 0 1.466713 12.143120 4.227435 12 6 0 -0.104988 10.395895 5.144853 13 6 0 -0.064657 9.168946 4.192740 14 6 0 -1.365131 8.318994 4.371644 15 6 0 -1.373261 7.103719 3.433109 16 6 0 -1.499132 7.858956 5.799877 17 6 0 -2.209195 7.235573 8.040135 18 6 0 -0.890800 7.007278 7.765114 19 6 0 2.997900 4.745161 11.268999 20 6 0 0.109872 6.429495 8.681373 21 6 0 -0.108321 6.399056 10.064153 22 6 0 0.832868 5.844393 10.916445 23 6 0 2.017669 5.317033 10.389961 24 6 0 2.251548 5.349818 9.010926 25 6 0 1.300921 5.903303 8.167530 26 6 0 0.061699 9.652652 2.750725 27 6 0 1.187178 9.326288 1.996217 28 6 0 1.312072 9.800872 0.700728 29 6 0 0.351343 10.601352 0.105449 30 6 0 -0.777147 10.933145 0.846811 31 6 0 -0.900398 10.457894 2.141115 32 1 0 4.041881 11.813991 5.979012 33 1 0 0.798920 12.522169 3.467294 34 1 0 0.906308 7.948041 5.319912 35 1 0 -2.219952 8.956330 4.135332 36 1 0 -2.757685 7.021875 8.945343 37 1 0 -1.011576 6.826202 10.485608 38 1 0 0.658266 5.826282 11.986002 39 1 0 3.170432 4.941483 8.606042 40 1 0 1.475881 5.925067 7.098401 41 1 0 1.960848 8.706602 2.429065 42 1 0 0.483647 10.955199 -0.909700 43 1 0 -1.560773 11.556303 0.432879 44 1 0 -0.945926 11.045306 4.899833 45 1 0 -0.211060 10.061025 6.177045 46 1 0 -0.493681 6.482382 3.614177 47 1 0 -2.269515 6.501836 3.599606 48 1 0 -1.364730 7.426090 2.389521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903380 0.000000 3 F 8.727880 5.419679 0.000000 4 O 4.649590 4.244085 4.789674 0.000000 5 N 5.471347 3.867417 5.515810 2.842805 0.000000 6 N 5.991661 5.176779 6.095460 3.092848 1.352331 7 N 7.660158 5.277513 5.430585 4.462309 2.190546 8 N 2.553208 5.243422 7.422032 2.765262 4.374324 9 N 9.348972 12.643168 13.128494 8.981795 10.103752 10 C 7.267317 5.816275 5.999695 4.047422 2.083672 11 C 6.607593 3.972868 5.090399 3.777950 1.344268 12 C 4.096410 3.021108 5.802249 2.419220 1.447534 13 C 4.035585 2.884141 4.879367 1.404329 2.488503 14 C 2.848836 2.997892 5.891216 2.441211 3.846195 15 C 3.717729 3.809354 5.631860 2.953371 5.045464 16 C 1.733372 4.214884 7.179069 2.944603 4.279259 17 C 1.718069 6.317921 9.539667 4.986086 5.938753 18 C 2.539662 6.326331 8.791322 4.078907 5.341637 19 C 8.191767 11.531967 12.235188 7.952722 9.112498 20 C 3.986145 7.606783 9.483359 4.745814 6.033930 21 C 4.704410 8.679430 10.821105 6.055630 7.003070 22 C 6.078715 9.901788 11.612063 6.936539 7.901491 23 C 6.760746 10.171895 11.197753 6.738413 7.949420 24 C 6.292540 9.279706 9.911165 5.592458 7.110335 25 C 4.975521 7.966983 8.982817 4.463948 6.104006 26 C 5.264986 2.373995 3.622695 2.358615 2.976943 27 C 6.429328 3.622537 2.346879 2.646028 3.597225 28 C 7.599620 4.074954 1.344734 4.030303 4.596844 29 C 7.843141 3.614799 2.351430 4.943919 5.070056 30 C 6.923260 2.342292 3.608097 4.795642 4.648462 31 C 5.599414 1.354713 4.065251 3.684865 3.639257 32 H 8.067314 6.891111 6.626737 4.774051 3.125251 33 H 6.766907 3.347165 4.892544 4.257393 2.133257 34 H 4.128522 4.781987 5.735693 0.974173 3.236043 35 H 2.848602 2.275312 6.230482 3.357359 4.115258 36 H 2.454008 7.228626 10.618513 6.048652 6.864035 37 H 4.432421 8.683270 11.343831 6.556850 7.249542 38 H 6.777504 10.756086 12.651142 7.953408 8.739256 39 H 7.115036 9.725060 9.756121 5.781437 7.442369 40 H 4.914908 7.361427 7.990899 3.628436 5.628219 41 H 6.571789 4.511271 2.587187 2.247398 3.718469 42 H 8.877323 4.500972 2.596276 5.987314 6.031965 43 H 7.362422 2.555053 4.506446 5.765063 5.382068 44 H 4.131519 2.333043 6.145336 3.360446 2.075466 45 H 3.541363 3.867502 6.737425 2.709968 2.045601 46 H 4.208555 4.652435 5.517213 2.615158 5.169193 47 H 3.467393 4.385094 6.609634 3.938022 5.954655 48 H 4.613134 3.475276 4.914442 3.347508 5.237784 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471042 6.430027 0.000000 9 N 9.126549 11.223694 7.624447 0.000000 10 C 1.320036 1.359442 5.757159 9.913557 0.000000 11 C 2.203452 1.321397 5.648759 11.281528 2.088134 12 C 2.437896 3.601949 3.345316 9.962348 3.474719 13 C 3.300940 4.375581 2.955867 9.968017 4.273113 14 C 4.630117 5.868074 2.474429 10.036916 5.726400 15 C 5.748104 6.878255 3.182462 10.375519 6.760761 16 C 4.755428 6.435856 1.302893 8.885144 6.014314 17 C 6.081158 8.070228 2.305128 7.760289 7.399279 18 C 5.278153 7.382615 1.379639 6.862140 6.584971 19 C 8.204088 10.357349 6.482197 1.159830 9.076285 20 C 5.642485 7.870104 2.463315 5.387536 6.872722 21 C 6.527277 8.778706 3.726324 4.831196 7.719602 22 C 7.234706 9.490092 4.871039 3.508660 8.321011 23 C 7.159043 9.373781 5.079615 2.595309 8.150648 24 C 6.359642 8.525688 4.247546 3.509390 7.348888 25 C 5.550323 7.734855 2.868462 4.832154 6.669524 26 C 3.994954 4.276677 4.420959 11.309309 4.591427 27 C 4.335506 4.331792 5.188050 11.483584 4.666970 28 C 5.397758 4.862285 6.539126 12.798243 5.478748 29 C 6.091569 5.321062 7.209249 13.882929 6.156728 30 C 5.855064 5.272386 6.682159 13.748315 6.099419 31 C 4.875219 4.768937 5.351399 12.526738 5.365551 32 H 2.099246 2.151316 6.390725 9.632584 1.080819 33 H 3.231604 2.148639 6.123343 12.218296 3.147734 34 H 3.263553 5.011526 1.927937 8.129931 4.385342 35 H 5.106353 6.101961 3.316544 10.930948 6.141947 36 H 6.952731 8.968081 3.347873 7.718478 8.260003 37 H 6.892566 9.098688 4.065750 5.634855 8.110313 38 H 8.053127 10.292438 5.827908 3.491086 9.109479 39 H 6.621014 8.673577 4.887691 3.492361 7.487919 40 H 5.162721 7.232142 2.525353 5.645727 6.252368 41 H 4.127790 4.409809 4.938401 10.682822 4.473099 42 H 7.027735 6.028013 8.283979 14.885508 6.964657 43 H 6.654028 5.950375 7.440819 14.657825 6.873081 44 H 3.262277 3.969338 4.037267 10.875503 4.124860 45 H 2.521343 4.195800 2.736912 9.113734 3.755207 46 H 5.644382 6.908367 3.002457 9.652004 6.641760 47 H 6.655775 7.875209 3.486598 10.576274 7.731724 48 H 6.075159 6.861191 4.185004 11.331932 6.939184 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345447 1.553561 0.000000 14 C 4.760681 2.549379 1.563860 0.000000 15 C 5.838833 3.921353 2.560204 1.535515 0.000000 16 C 5.442690 2.967955 2.521247 1.506467 2.487532 17 C 7.220319 4.774723 4.810346 3.917151 4.684107 18 C 6.667077 4.354996 4.256428 3.668954 4.359854 19 C 10.327534 8.891786 8.889464 8.909648 9.277447 20 C 7.370489 5.318408 5.261453 4.931492 5.495320 21 C 8.339202 6.338315 6.492125 6.137621 6.787295 22 C 9.209700 7.409926 7.554231 7.334116 7.902735 23 C 9.212803 7.603397 7.588073 7.528296 7.942823 24 C 8.345460 6.779577 6.570042 6.589333 6.879495 25 C 7.381542 5.594331 5.322423 5.229929 5.568392 26 C 3.218255 2.512378 1.526219 2.538084 3.003634 27 C 3.604305 3.567585 2.533092 3.629267 3.682434 28 C 4.236472 4.702378 3.806423 4.779017 4.685248 29 C 4.540030 5.064193 4.350953 5.133797 5.126502 30 C 4.234096 4.383332 3.849062 4.427636 4.659269 31 C 3.577141 3.107888 2.563009 3.125081 3.625374 32 H 3.131746 4.461315 5.201027 6.635843 7.615251 33 H 1.080481 2.855222 3.537816 4.813278 5.837734 34 H 4.371069 2.654308 1.924551 2.489227 3.077229 35 H 4.873973 2.750373 2.166518 1.092135 2.154570 36 H 8.144406 5.732759 5.869374 4.953831 5.684017 37 H 8.577662 6.487548 6.781247 6.303490 7.067219 38 H 10.037500 8.262278 8.510638 8.263547 8.883183 39 H 8.598746 7.242845 6.914801 7.064633 7.216623 40 H 6.848848 5.128723 4.619402 4.608410 4.789697 41 H 3.909983 3.807479 2.725249 3.871175 3.833226 42 H 5.363556 6.108759 5.433804 6.185479 6.094423 43 H 4.889651 5.066415 4.698339 5.102187 5.372341 44 H 2.734619 1.090389 2.190285 2.808469 4.227293 45 H 3.309233 1.090325 2.180529 2.761526 4.198280 46 H 6.021892 4.220146 2.781442 2.169406 1.092020 47 H 6.795414 4.715576 3.510937 2.171639 1.092362 48 H 5.800463 4.242470 2.824772 2.173957 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226562 1.365987 0.000000 19 C 7.735005 6.613740 5.702313 0.000000 20 C 3.596564 2.537523 1.474690 4.227705 0.000000 21 C 4.716960 3.034811 2.503556 3.719628 1.400220 22 C 5.972934 4.411653 3.775476 2.453563 2.420870 23 C 6.316496 5.202774 4.266842 1.435479 2.792227 24 C 5.538430 4.939305 3.764781 2.453884 2.420967 25 C 4.155798 3.756606 2.486834 3.720233 1.399825 26 C 3.866636 6.243164 5.748857 10.259909 6.750085 27 C 4.882331 7.241228 6.555606 10.499996 7.365006 28 C 6.138015 8.535044 7.909637 11.835986 8.746552 29 C 6.585706 8.991334 8.551653 12.881153 9.539874 30 C 5.874076 8.213812 7.955392 12.695043 9.080200 31 C 4.527638 6.847973 6.598197 11.452088 7.747492 32 H 6.810082 8.017860 7.115195 8.890569 7.194182 33 H 5.698030 7.609712 7.193082 11.233163 8.048732 34 H 2.454474 4.196854 3.177050 7.072824 3.773555 35 H 2.120029 4.267155 4.329061 9.790257 5.699077 36 H 3.489787 1.079772 2.208713 6.611321 2.939979 37 H 4.822900 2.753582 2.729188 4.584794 2.161084 38 H 6.859612 5.077234 4.648684 2.675220 3.403700 39 H 6.179889 5.875669 4.633387 2.675752 3.403951 40 H 3.778464 4.022944 2.686423 4.593757 2.150867 41 H 4.904319 7.144040 6.284347 9.742327 6.906714 42 H 7.650919 10.059154 9.629516 13.899883 10.611805 43 H 6.517580 8.772657 8.654719 13.586562 9.854587 44 H 3.356925 5.096216 4.951621 9.788354 6.059742 45 H 2.578855 3.930245 3.508473 8.030182 4.422970 46 H 2.771853 4.806183 4.202796 8.591005 5.103288 47 H 2.697491 4.501146 4.416761 9.468430 5.611691 48 H 3.440344 5.716543 5.412671 10.250124 6.538735 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414314 2.789099 2.407620 1.386129 0.000000 26 C 8.006312 9.043037 8.998962 7.905690 6.703363 27 C 8.679781 9.582253 9.339098 8.133347 7.057965 28 C 10.062981 10.965592 10.699715 9.473852 8.422844 29 C 10.818798 11.821090 11.682117 10.511751 9.379261 30 C 10.293915 11.396713 11.420307 10.344047 9.121985 31 C 8.937342 10.064542 10.148252 9.122582 7.868150 32 H 7.951986 8.385231 8.109523 7.360933 6.873042 33 H 9.046222 10.004183 10.065914 9.180664 8.133487 34 H 5.092804 5.979290 5.819168 4.709992 3.527833 35 H 6.793347 8.061473 8.385839 7.534763 6.162479 36 H 2.942578 4.261898 5.272325 5.281334 4.281177 37 H 1.084411 2.133434 3.385715 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083982 2.147664 40 H 3.395592 3.872651 3.390811 2.142503 1.083569 41 H 8.240195 9.027746 8.652645 7.394146 6.420590 42 H 11.896820 12.887978 12.721025 11.531027 10.420447 43 H 11.021264 12.176230 12.283208 11.253317 9.998527 44 H 6.997102 8.149431 8.469800 7.717740 6.493564 45 H 5.341365 6.428971 6.724681 6.024183 4.851265 46 H 6.462015 7.449152 7.319573 6.159860 4.928382 47 H 6.817015 7.974531 8.117427 7.144896 5.828567 48 H 7.844319 8.946487 8.938444 7.825048 6.542933 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825140 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390393 0.000000 31 C 1.394873 2.378971 2.720554 2.394029 1.384297 32 H 5.561930 5.495511 6.274136 7.041967 7.094956 33 H 3.048129 3.539558 3.914418 3.897675 3.446145 34 H 3.196839 3.609071 4.993444 5.876961 5.635024 35 H 2.758248 4.039952 4.998494 5.055454 4.099250 36 H 7.296794 8.316406 9.605176 10.031074 9.209060 37 H 8.304767 9.118921 10.487702 11.129107 10.479902 38 H 10.014357 10.598377 11.982580 12.807929 12.337830 39 H 8.132900 8.176160 9.463675 10.594407 10.568304 40 H 5.898906 6.138724 7.481906 8.487262 8.321019 41 H 2.145983 1.081634 2.146039 3.402907 3.867510 42 H 3.908117 3.404800 2.147612 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162252 1.083391 44 H 2.751991 3.992010 4.927438 4.986594 4.058085 45 H 3.461334 4.469254 5.690137 6.121482 5.430695 46 H 3.332358 3.678434 4.770881 5.476418 5.248615 47 H 4.010337 4.743112 5.667000 5.990331 5.426006 48 H 2.668848 3.205882 3.956878 4.271321 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402700 0.000000 33 H 2.984571 4.162576 0.000000 34 H 4.434895 5.021135 4.936230 0.000000 35 H 2.823617 7.125723 4.719647 3.491902 0.000000 36 H 7.845588 8.831624 8.538834 5.237019 5.212243 37 H 9.101215 8.409809 9.218388 5.623275 6.806147 38 H 10.991045 9.131563 10.836192 7.000011 8.928291 39 H 9.423254 7.408919 9.460317 4.996429 8.072328 40 H 7.125160 6.520491 7.560751 2.753155 5.623835 41 H 3.366997 5.156422 4.121474 3.169301 4.522478 42 H 3.386793 7.800827 4.659707 6.930347 6.062777 43 H 2.135572 7.887695 3.963424 6.556610 4.571929 44 H 2.820931 5.160786 2.697735 3.633220 2.563479 45 H 4.113566 4.604303 3.797373 2.539269 3.069950 46 H 4.259111 7.388492 6.178302 2.649085 3.061378 47 H 4.433065 8.585702 6.758491 3.890606 2.512767 48 H 3.077197 7.833873 5.640301 3.743960 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726920 2.457518 0.000000 39 H 6.291718 4.957230 4.303252 0.000000 40 H 4.747342 4.297983 4.956500 2.472230 0.000000 41 H 8.219777 8.790854 10.066182 7.334457 5.456632 42 H 11.095005 12.212181 13.879316 11.572940 9.508756 43 H 9.718831 11.123527 13.085562 11.529993 9.239117 44 H 5.986370 7.000432 8.945694 8.242394 6.075829 45 H 4.835825 5.446891 7.241046 6.598804 4.560790 46 H 5.817052 6.899492 8.476137 6.381128 4.040989 47 H 5.393112 7.007471 8.908419 7.555933 5.157735 48 H 6.714351 8.125959 9.937019 8.086167 5.700500 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518630 0.000000 44 H 4.474770 5.983516 4.537932 0.000000 45 H 4.538613 7.176638 6.087120 1.772036 0.000000 46 H 3.518005 6.436360 6.083093 4.762112 4.410765 47 H 4.911938 6.909861 6.006505 4.907708 4.852654 48 H 3.563811 5.172617 4.574444 4.424454 4.755962 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319499 0.0729772 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 3126.4911169445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4486612871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-812.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3646 3434. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 4.34D-15 for 3043 2473. Error on total polarization charges = 0.01016 SCF Done: E(RwB97XD) = -1794.99680111 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 0.000002075 0.000000587 2 9 0.000000353 0.000001656 0.000001325 3 9 -0.000001077 -0.000000891 -0.000000922 4 8 -0.000000570 -0.000000201 -0.000000059 5 7 0.000000653 0.000001011 -0.000000241 6 7 0.000002170 -0.000001742 0.000000074 7 7 0.000001810 -0.000000104 -0.000000531 8 7 -0.000000538 0.000001414 -0.000000944 9 7 -0.000000295 -0.000002865 -0.000002014 10 6 0.000002396 -0.000001557 -0.000000709 11 6 0.000002694 -0.000001737 0.000000612 12 6 0.000001330 -0.000000088 0.000000097 13 6 -0.000000721 -0.000000073 0.000000787 14 6 -0.000000527 0.000000717 0.000000586 15 6 -0.000001527 0.000001668 0.000000561 16 6 0.000000406 0.000000459 0.000001492 17 6 -0.000000705 0.000001933 0.000000595 18 6 -0.000000179 -0.000000542 0.000000230 19 6 0.000000197 -0.000002693 -0.000001849 20 6 0.000000576 -0.000000790 -0.000000136 21 6 0.000000024 -0.000000404 0.000000272 22 6 -0.000000193 -0.000001016 -0.000000355 23 6 0.000000628 -0.000002102 -0.000000650 24 6 -0.000000460 -0.000002145 -0.000001451 25 6 -0.000000579 -0.000000555 -0.000001152 26 6 0.000000124 0.000000518 0.000000223 27 6 -0.000001032 -0.000000153 -0.000000270 28 6 -0.000001503 0.000000407 0.000000621 29 6 0.000000445 0.000000690 -0.000000537 30 6 -0.000000867 0.000001797 0.000001146 31 6 -0.000000435 0.000000767 0.000001192 32 1 0.000002331 -0.000002392 -0.000000978 33 1 0.000001922 -0.000000050 0.000000425 34 1 -0.000000151 -0.000000257 -0.000000950 35 1 -0.000000461 0.000001815 0.000000925 36 1 0.000000768 0.000001430 0.000001423 37 1 0.000001034 0.000000147 -0.000000052 38 1 0.000000862 -0.000001163 -0.000000669 39 1 -0.000001004 -0.000002048 -0.000001519 40 1 -0.000001124 -0.000001046 -0.000000588 41 1 -0.000001114 -0.000000314 -0.000000759 42 1 -0.000001043 0.000000926 0.000000311 43 1 -0.000000201 0.000001938 0.000001187 44 1 0.000000692 0.000000920 0.000000653 45 1 0.000000904 0.000000088 0.000000494 46 1 -0.000002107 0.000000804 0.000000095 47 1 -0.000001951 0.000002016 0.000000765 48 1 -0.000001770 0.000001734 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001372 RMS 0.000000287 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 DE= 1.75D-10 DEPred=-2.25D-11 R=-7.76D+00 Trust test=-7.76D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00275 0.00377 0.00488 0.00596 Eigenvalues --- 0.00826 0.00974 0.01274 0.01325 0.01387 Eigenvalues --- 0.01588 0.01696 0.01768 0.01794 0.01862 Eigenvalues --- 0.02007 0.02045 0.02070 0.02139 0.02171 Eigenvalues --- 0.02227 0.02263 0.02296 0.02360 0.02415 Eigenvalues --- 0.02488 0.02594 0.02769 0.02826 0.03116 Eigenvalues --- 0.03302 0.03382 0.03845 0.04221 0.04456 Eigenvalues --- 0.04673 0.04892 0.05102 0.05384 0.05438 Eigenvalues --- 0.05555 0.06047 0.06327 0.07059 0.07429 Eigenvalues --- 0.07616 0.08119 0.08490 0.09035 0.10400 Eigenvalues --- 0.11146 0.11401 0.12703 0.13363 0.13788 Eigenvalues --- 0.14005 0.14238 0.14680 0.14885 0.15161 Eigenvalues --- 0.15409 0.15506 0.15616 0.15698 0.15773 Eigenvalues --- 0.16351 0.17946 0.18019 0.19343 0.19620 Eigenvalues --- 0.19947 0.20591 0.20862 0.21216 0.21725 Eigenvalues --- 0.22273 0.22358 0.22411 0.23245 0.23305 Eigenvalues --- 0.23813 0.24312 0.25231 0.25725 0.26791 Eigenvalues --- 0.27784 0.28373 0.28595 0.29326 0.29903 Eigenvalues --- 0.30586 0.31243 0.32153 0.32639 0.32964 Eigenvalues --- 0.33185 0.33871 0.34060 0.34266 0.34461 Eigenvalues --- 0.34662 0.35045 0.35266 0.35321 0.35453 Eigenvalues --- 0.35590 0.35813 0.36020 0.36057 0.36388 Eigenvalues --- 0.36485 0.37452 0.37842 0.38470 0.39876 Eigenvalues --- 0.40353 0.41276 0.42209 0.42835 0.43171 Eigenvalues --- 0.43566 0.45110 0.45889 0.46783 0.47117 Eigenvalues --- 0.47427 0.48211 0.49054 0.49559 0.49740 Eigenvalues --- 0.50192 0.51316 0.53135 0.53984 0.59931 Eigenvalues --- 0.61942 0.67372 1.27152 Eigenvalue 1 is 1.19D-07 Eigenvector: D61 D62 D60 D93 D5 1 -0.21301 -0.21026 -0.20277 0.18367 0.18217 D52 D48 D6 D55 D7 1 0.18023 0.17983 0.17570 -0.17461 0.17456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 270 269 268 267 266 RFO step: Lambda=-4.50683063D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06546 0.24751 0.08911 0.53512 0.06280 Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00000 0.00000 0.00000 0.00000 3.27560 R2 3.24668 0.00000 0.00000 0.00000 0.00000 3.24668 R3 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R4 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R5 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 R6 1.84092 0.00000 0.00000 0.00000 0.00000 1.84092 R7 2.55553 0.00000 0.00000 0.00000 0.00000 2.55554 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 2.73544 0.00000 0.00000 0.00000 0.00000 2.73544 R10 2.49451 0.00000 0.00000 0.00000 0.00000 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49708 0.00000 0.00000 0.00000 0.00000 2.49708 R13 2.46211 0.00000 0.00000 0.00000 0.00000 2.46211 R14 2.60714 0.00000 0.00000 0.00000 0.00000 2.60714 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95527 0.00000 0.00000 0.00000 0.00000 2.95527 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78676 0.00000 0.00000 0.00000 0.00000 2.78676 R32 2.71266 0.00000 0.00000 0.00000 0.00000 2.71266 R33 2.64603 0.00000 0.00000 0.00000 0.00000 2.64603 R34 2.64529 0.00000 0.00000 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0.00001 -0.01466 D70 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D71 3.10435 0.00000 0.00001 0.00000 0.00001 3.10436 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83205 0.00000 0.00000 0.00000 0.00001 2.83206 D74 -0.30738 0.00000 0.00001 0.00000 0.00001 -0.30737 D75 -0.32079 0.00000 0.00001 0.00000 0.00001 -0.32078 D76 2.82297 0.00000 0.00002 0.00000 0.00001 2.82298 D77 3.13245 0.00000 0.00001 0.00000 0.00000 3.13245 D78 -0.02777 0.00000 0.00000 0.00000 0.00000 -0.02777 D79 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D80 3.11168 0.00000 0.00000 0.00000 0.00000 3.11168 D81 -3.13609 0.00000 -0.00001 0.00000 0.00000 -3.13609 D82 -0.00092 0.00000 -0.00001 0.00000 0.00000 -0.00092 D83 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D84 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14040 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13919 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11594 0.00000 0.00000 0.00000 0.00000 -3.11594 D88 0.01597 0.00000 0.00000 0.00000 0.00000 0.01597 D89 3.13809 0.00000 -0.00001 0.00000 -0.00001 3.13809 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00048 D91 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D92 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D93 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 D94 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D95 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D96 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D99 3.13845 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00331 0.00000 0.00001 0.00000 0.00001 0.00331 D101 -3.10955 0.00000 0.00001 0.00000 0.00000 -3.10955 D102 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D103 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D104 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D105 -0.02230 0.00000 -0.00001 0.00000 0.00000 -0.02230 D106 3.10857 0.00000 -0.00001 0.00000 -0.00001 3.10857 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13924 0.00000 0.00000 0.00000 0.00001 3.13925 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00268 0.00000 0.00001 0.00000 0.00001 0.00268 D112 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D113 -3.14046 0.00000 -0.00001 0.00000 -0.00001 -3.14047 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D116 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D117 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D121 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D122 0.00074 0.00000 0.00001 0.00000 0.00001 0.00074 D123 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.679814D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7334 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7181 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3547 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3447 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4043 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9742 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3523 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3443 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4475 -DE/DX = 0.0 ! ! R10 R(6,10) 1.32 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3594 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3214 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3029 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3796 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1598 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5536 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0904 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0903 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5639 -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) 1.5065 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0921 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0924 -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) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4747 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4355 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3998 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0844 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3997 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0839 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3991 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3861 -DE/DX = 0.0 ! ! R41 R(24,39) 1.084 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0836 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3937 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3949 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0816 -DE/DX = 0.0 ! ! R47 R(28,29) 1.385 -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) 1.3843 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5691 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6234 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5951 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0473 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2492 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4614 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3125 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1705 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1091 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6237 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2659 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5207 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8628 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.615 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.985 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.914 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5722 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6506 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8859 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7002 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.645 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5486 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1158 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.7267 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.3229 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4375 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3846 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3894 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9967 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7136 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9937 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2839 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1639 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3199 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5084 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.789 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6663 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.3398 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7174 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.9666 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.3107 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3493 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8845 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7538 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.1872 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.2753 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5348 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0886 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7729 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.1384 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6837 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.334 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9738 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6332 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2816 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0829 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8543 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9184 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.2269 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6327 -DE/DX = 0.0 ! ! A61 A(23,24,39) 120.0682 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2989 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6823 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4734 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8433 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2736 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6007 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1016 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9229 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.678 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3985 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5458 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9466 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5075 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1487 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4584 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.3929 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2669 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3725 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3606 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3941 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5509 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0524 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9893 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0231 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0126 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.2029 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4634 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3611 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.3083 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.7934 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.1663 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.2951 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.8444 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.3553 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.934 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.5372 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.8841 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.76 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.5313 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.4296 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.0409 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.6678 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.7695 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1505 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4505 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0523 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.646 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2418 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.801 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4861 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.6732 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8666 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.7005 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.4989 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.0953 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.6507 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.2162 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1875 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.0666 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.7386 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.8577 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.1118 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.685 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.457 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.3361 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.2619 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.5962 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.6108 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.6808 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.1772 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.9702 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.6657 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8293 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.0685 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0951 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.1093 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7271 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6841 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8075 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4073 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8475 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2759 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0611 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7422 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1344 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6508 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.7691 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1179 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1106 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.0024 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.7382 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1488 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8399 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.7759 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8666 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5177 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.2649 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.6112 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -18.3791 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 161.7449 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4764 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.5909 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6468 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.286 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6849 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.053 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4366 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9315 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.417 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.862 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5301 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9149 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.7992 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0277 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.353 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4184 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9941 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1722 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2347 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9435 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.001 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6316 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8204 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1898 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.1641 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5497 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.098 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.8119 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.2778 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1077 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4963 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.1107 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8656 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0214 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1538 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7331 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9355 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0304 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.049 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9169 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0384 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9756 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9272 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0101 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4388 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0426 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4997 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992880 7.927209 6.676596 2 9 0 -2.008218 10.811986 2.835810 3 9 0 2.410618 9.471210 -0.001289 4 8 0 1.072966 8.393568 4.469768 5 7 0 1.117576 11.168629 5.085063 6 7 0 2.150455 10.905399 5.917330 7 7 0 2.702120 12.547846 4.464199 8 7 0 -0.511188 7.358219 6.485997 9 7 0 3.789612 4.282808 11.979371 10 6 0 3.071539 11.757007 5.506402 11 6 0 1.466713 12.143120 4.227435 12 6 0 -0.104988 10.395895 5.144853 13 6 0 -0.064657 9.168946 4.192740 14 6 0 -1.365131 8.318994 4.371644 15 6 0 -1.373261 7.103719 3.433109 16 6 0 -1.499132 7.858956 5.799877 17 6 0 -2.209195 7.235573 8.040135 18 6 0 -0.890800 7.007278 7.765114 19 6 0 2.997900 4.745161 11.268999 20 6 0 0.109872 6.429495 8.681373 21 6 0 -0.108321 6.399056 10.064153 22 6 0 0.832868 5.844393 10.916445 23 6 0 2.017669 5.317033 10.389961 24 6 0 2.251548 5.349818 9.010926 25 6 0 1.300921 5.903303 8.167530 26 6 0 0.061699 9.652652 2.750725 27 6 0 1.187178 9.326288 1.996217 28 6 0 1.312072 9.800872 0.700728 29 6 0 0.351343 10.601352 0.105449 30 6 0 -0.777147 10.933145 0.846811 31 6 0 -0.900398 10.457894 2.141115 32 1 0 4.041881 11.813991 5.979012 33 1 0 0.798920 12.522169 3.467294 34 1 0 0.906308 7.948041 5.319912 35 1 0 -2.219952 8.956330 4.135332 36 1 0 -2.757685 7.021875 8.945343 37 1 0 -1.011576 6.826202 10.485608 38 1 0 0.658266 5.826282 11.986002 39 1 0 3.170432 4.941483 8.606042 40 1 0 1.475881 5.925067 7.098401 41 1 0 1.960848 8.706602 2.429065 42 1 0 0.483647 10.955199 -0.909700 43 1 0 -1.560773 11.556303 0.432879 44 1 0 -0.945926 11.045306 4.899833 45 1 0 -0.211060 10.061025 6.177045 46 1 0 -0.493681 6.482382 3.614177 47 1 0 -2.269515 6.501836 3.599606 48 1 0 -1.364730 7.426090 2.389521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903380 0.000000 3 F 8.727880 5.419679 0.000000 4 O 4.649590 4.244085 4.789674 0.000000 5 N 5.471347 3.867417 5.515810 2.842805 0.000000 6 N 5.991661 5.176779 6.095460 3.092848 1.352331 7 N 7.660158 5.277513 5.430585 4.462309 2.190546 8 N 2.553208 5.243422 7.422032 2.765262 4.374324 9 N 9.348972 12.643168 13.128494 8.981795 10.103752 10 C 7.267317 5.816275 5.999695 4.047422 2.083672 11 C 6.607593 3.972868 5.090399 3.777950 1.344268 12 C 4.096410 3.021108 5.802249 2.419220 1.447534 13 C 4.035585 2.884141 4.879367 1.404329 2.488503 14 C 2.848836 2.997892 5.891216 2.441211 3.846195 15 C 3.717729 3.809354 5.631860 2.953371 5.045464 16 C 1.733372 4.214884 7.179069 2.944603 4.279259 17 C 1.718069 6.317921 9.539667 4.986086 5.938753 18 C 2.539662 6.326331 8.791322 4.078907 5.341637 19 C 8.191767 11.531967 12.235188 7.952722 9.112498 20 C 3.986145 7.606783 9.483359 4.745814 6.033930 21 C 4.704410 8.679430 10.821105 6.055630 7.003070 22 C 6.078715 9.901788 11.612063 6.936539 7.901491 23 C 6.760746 10.171895 11.197753 6.738413 7.949420 24 C 6.292540 9.279706 9.911165 5.592458 7.110335 25 C 4.975521 7.966983 8.982817 4.463948 6.104006 26 C 5.264986 2.373995 3.622695 2.358615 2.976943 27 C 6.429328 3.622537 2.346879 2.646028 3.597225 28 C 7.599620 4.074954 1.344734 4.030303 4.596844 29 C 7.843141 3.614799 2.351430 4.943919 5.070056 30 C 6.923260 2.342292 3.608097 4.795642 4.648462 31 C 5.599414 1.354713 4.065251 3.684865 3.639257 32 H 8.067314 6.891111 6.626737 4.774051 3.125251 33 H 6.766907 3.347165 4.892544 4.257393 2.133257 34 H 4.128522 4.781987 5.735693 0.974173 3.236043 35 H 2.848602 2.275312 6.230482 3.357359 4.115258 36 H 2.454008 7.228626 10.618513 6.048652 6.864035 37 H 4.432421 8.683270 11.343831 6.556850 7.249542 38 H 6.777504 10.756086 12.651142 7.953408 8.739256 39 H 7.115036 9.725060 9.756121 5.781437 7.442369 40 H 4.914908 7.361427 7.990899 3.628436 5.628219 41 H 6.571789 4.511271 2.587187 2.247398 3.718469 42 H 8.877323 4.500972 2.596276 5.987314 6.031965 43 H 7.362422 2.555053 4.506446 5.765063 5.382068 44 H 4.131519 2.333043 6.145336 3.360446 2.075466 45 H 3.541363 3.867502 6.737425 2.709968 2.045601 46 H 4.208555 4.652435 5.517213 2.615158 5.169193 47 H 3.467393 4.385094 6.609634 3.938022 5.954655 48 H 4.613134 3.475276 4.914442 3.347508 5.237784 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471042 6.430027 0.000000 9 N 9.126549 11.223694 7.624447 0.000000 10 C 1.320036 1.359442 5.757159 9.913557 0.000000 11 C 2.203452 1.321397 5.648759 11.281528 2.088134 12 C 2.437896 3.601949 3.345316 9.962348 3.474719 13 C 3.300940 4.375581 2.955867 9.968017 4.273113 14 C 4.630117 5.868074 2.474429 10.036916 5.726400 15 C 5.748104 6.878255 3.182462 10.375519 6.760761 16 C 4.755428 6.435856 1.302893 8.885144 6.014314 17 C 6.081158 8.070228 2.305128 7.760289 7.399279 18 C 5.278153 7.382615 1.379639 6.862140 6.584971 19 C 8.204088 10.357349 6.482197 1.159830 9.076285 20 C 5.642485 7.870104 2.463315 5.387536 6.872722 21 C 6.527277 8.778706 3.726324 4.831196 7.719602 22 C 7.234706 9.490092 4.871039 3.508660 8.321011 23 C 7.159043 9.373781 5.079615 2.595309 8.150648 24 C 6.359642 8.525688 4.247546 3.509390 7.348888 25 C 5.550323 7.734855 2.868462 4.832154 6.669524 26 C 3.994954 4.276677 4.420959 11.309309 4.591427 27 C 4.335506 4.331792 5.188050 11.483584 4.666970 28 C 5.397758 4.862285 6.539126 12.798243 5.478748 29 C 6.091569 5.321062 7.209249 13.882929 6.156728 30 C 5.855064 5.272386 6.682159 13.748315 6.099419 31 C 4.875219 4.768937 5.351399 12.526738 5.365551 32 H 2.099246 2.151316 6.390725 9.632584 1.080819 33 H 3.231604 2.148639 6.123343 12.218296 3.147734 34 H 3.263553 5.011526 1.927937 8.129931 4.385342 35 H 5.106353 6.101961 3.316544 10.930948 6.141947 36 H 6.952731 8.968081 3.347873 7.718478 8.260003 37 H 6.892566 9.098688 4.065750 5.634855 8.110313 38 H 8.053127 10.292438 5.827908 3.491086 9.109479 39 H 6.621014 8.673577 4.887691 3.492361 7.487919 40 H 5.162721 7.232142 2.525353 5.645727 6.252368 41 H 4.127790 4.409809 4.938401 10.682822 4.473099 42 H 7.027735 6.028013 8.283979 14.885508 6.964657 43 H 6.654028 5.950375 7.440819 14.657825 6.873081 44 H 3.262277 3.969338 4.037267 10.875503 4.124860 45 H 2.521343 4.195800 2.736912 9.113734 3.755207 46 H 5.644382 6.908367 3.002457 9.652004 6.641760 47 H 6.655775 7.875209 3.486598 10.576274 7.731724 48 H 6.075159 6.861191 4.185004 11.331932 6.939184 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345447 1.553561 0.000000 14 C 4.760681 2.549379 1.563860 0.000000 15 C 5.838833 3.921353 2.560204 1.535515 0.000000 16 C 5.442690 2.967955 2.521247 1.506467 2.487532 17 C 7.220319 4.774723 4.810346 3.917151 4.684107 18 C 6.667077 4.354996 4.256428 3.668954 4.359854 19 C 10.327534 8.891786 8.889464 8.909648 9.277447 20 C 7.370489 5.318408 5.261453 4.931492 5.495320 21 C 8.339202 6.338315 6.492125 6.137621 6.787295 22 C 9.209700 7.409926 7.554231 7.334116 7.902735 23 C 9.212803 7.603397 7.588073 7.528296 7.942823 24 C 8.345460 6.779577 6.570042 6.589333 6.879495 25 C 7.381542 5.594331 5.322423 5.229929 5.568392 26 C 3.218255 2.512378 1.526219 2.538084 3.003634 27 C 3.604305 3.567585 2.533092 3.629267 3.682434 28 C 4.236472 4.702378 3.806423 4.779017 4.685248 29 C 4.540030 5.064193 4.350953 5.133797 5.126502 30 C 4.234096 4.383332 3.849062 4.427636 4.659269 31 C 3.577141 3.107888 2.563009 3.125081 3.625374 32 H 3.131746 4.461315 5.201027 6.635843 7.615251 33 H 1.080481 2.855222 3.537816 4.813278 5.837734 34 H 4.371069 2.654308 1.924551 2.489227 3.077229 35 H 4.873973 2.750373 2.166518 1.092135 2.154570 36 H 8.144406 5.732759 5.869374 4.953831 5.684017 37 H 8.577662 6.487548 6.781247 6.303490 7.067219 38 H 10.037500 8.262278 8.510638 8.263547 8.883183 39 H 8.598746 7.242845 6.914801 7.064633 7.216623 40 H 6.848848 5.128723 4.619402 4.608410 4.789697 41 H 3.909983 3.807479 2.725249 3.871175 3.833226 42 H 5.363556 6.108759 5.433804 6.185479 6.094423 43 H 4.889651 5.066415 4.698339 5.102187 5.372341 44 H 2.734619 1.090389 2.190285 2.808469 4.227293 45 H 3.309233 1.090325 2.180529 2.761526 4.198280 46 H 6.021892 4.220146 2.781442 2.169406 1.092020 47 H 6.795414 4.715576 3.510937 2.171639 1.092362 48 H 5.800463 4.242470 2.824772 2.173957 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226562 1.365987 0.000000 19 C 7.735005 6.613740 5.702313 0.000000 20 C 3.596564 2.537523 1.474690 4.227705 0.000000 21 C 4.716960 3.034811 2.503556 3.719628 1.400220 22 C 5.972934 4.411653 3.775476 2.453563 2.420870 23 C 6.316496 5.202774 4.266842 1.435479 2.792227 24 C 5.538430 4.939305 3.764781 2.453884 2.420967 25 C 4.155798 3.756606 2.486834 3.720233 1.399825 26 C 3.866636 6.243164 5.748857 10.259909 6.750085 27 C 4.882331 7.241228 6.555606 10.499996 7.365006 28 C 6.138015 8.535044 7.909637 11.835986 8.746552 29 C 6.585706 8.991334 8.551653 12.881153 9.539874 30 C 5.874076 8.213812 7.955392 12.695043 9.080200 31 C 4.527638 6.847973 6.598197 11.452088 7.747492 32 H 6.810082 8.017860 7.115195 8.890569 7.194182 33 H 5.698030 7.609712 7.193082 11.233163 8.048732 34 H 2.454474 4.196854 3.177050 7.072824 3.773555 35 H 2.120029 4.267155 4.329061 9.790257 5.699077 36 H 3.489787 1.079772 2.208713 6.611321 2.939979 37 H 4.822900 2.753582 2.729188 4.584794 2.161084 38 H 6.859612 5.077234 4.648684 2.675220 3.403700 39 H 6.179889 5.875669 4.633387 2.675752 3.403951 40 H 3.778464 4.022944 2.686423 4.593757 2.150867 41 H 4.904319 7.144040 6.284347 9.742327 6.906714 42 H 7.650919 10.059154 9.629516 13.899883 10.611805 43 H 6.517580 8.772657 8.654719 13.586562 9.854587 44 H 3.356925 5.096216 4.951621 9.788354 6.059742 45 H 2.578855 3.930245 3.508473 8.030182 4.422970 46 H 2.771853 4.806183 4.202796 8.591005 5.103288 47 H 2.697491 4.501146 4.416761 9.468430 5.611691 48 H 3.440344 5.716543 5.412671 10.250124 6.538735 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789117 2.426574 1.399111 0.000000 25 C 2.414314 2.789099 2.407620 1.386129 0.000000 26 C 8.006312 9.043037 8.998962 7.905690 6.703363 27 C 8.679781 9.582253 9.339098 8.133347 7.057965 28 C 10.062981 10.965592 10.699715 9.473852 8.422844 29 C 10.818798 11.821090 11.682117 10.511751 9.379261 30 C 10.293915 11.396713 11.420307 10.344047 9.121985 31 C 8.937342 10.064542 10.148252 9.122582 7.868150 32 H 7.951986 8.385231 8.109523 7.360933 6.873042 33 H 9.046222 10.004183 10.065914 9.180664 8.133487 34 H 5.092804 5.979290 5.819168 4.709992 3.527833 35 H 6.793347 8.061473 8.385839 7.534763 6.162479 36 H 2.942578 4.261898 5.272325 5.281334 4.281177 37 H 1.084411 2.133434 3.385715 3.873290 3.401892 38 H 2.146912 1.083867 2.157466 3.408320 3.872940 39 H 3.873091 3.408433 2.156911 1.083982 2.147664 40 H 3.395592 3.872651 3.390811 2.142503 1.083569 41 H 8.240195 9.027746 8.652645 7.394146 6.420590 42 H 11.896820 12.887978 12.721025 11.531027 10.420447 43 H 11.021264 12.176230 12.283208 11.253317 9.998527 44 H 6.997102 8.149431 8.469800 7.717740 6.493564 45 H 5.341365 6.428971 6.724681 6.024183 4.851265 46 H 6.462015 7.449152 7.319573 6.159860 4.928382 47 H 6.817015 7.974531 8.117427 7.144896 5.828567 48 H 7.844319 8.946487 8.938444 7.825048 6.542933 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825140 2.428872 1.384964 0.000000 30 C 2.442993 2.785982 2.380801 1.390393 0.000000 31 C 1.394873 2.378971 2.720554 2.394029 1.384297 32 H 5.561930 5.495511 6.274136 7.041967 7.094956 33 H 3.048129 3.539558 3.914418 3.897675 3.446145 34 H 3.196839 3.609071 4.993444 5.876961 5.635024 35 H 2.758248 4.039952 4.998494 5.055454 4.099250 36 H 7.296794 8.316406 9.605176 10.031074 9.209060 37 H 8.304767 9.118921 10.487702 11.129107 10.479902 38 H 10.014357 10.598377 11.982580 12.807929 12.337830 39 H 8.132900 8.176160 9.463675 10.594407 10.568304 40 H 5.898906 6.138724 7.481906 8.487262 8.321019 41 H 2.145983 1.081634 2.146039 3.402907 3.867510 42 H 3.908117 3.404800 2.147612 1.083161 2.162272 43 H 3.410090 3.868880 3.377354 2.162252 1.083391 44 H 2.751991 3.992010 4.927438 4.986594 4.058085 45 H 3.461334 4.469254 5.690137 6.121482 5.430695 46 H 3.332358 3.678434 4.770881 5.476418 5.248615 47 H 4.010337 4.743112 5.667000 5.990331 5.426006 48 H 2.668848 3.205882 3.956878 4.271321 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402700 0.000000 33 H 2.984571 4.162576 0.000000 34 H 4.434895 5.021135 4.936230 0.000000 35 H 2.823617 7.125723 4.719647 3.491902 0.000000 36 H 7.845588 8.831624 8.538834 5.237019 5.212243 37 H 9.101215 8.409809 9.218388 5.623275 6.806147 38 H 10.991045 9.131563 10.836192 7.000011 8.928291 39 H 9.423254 7.408919 9.460317 4.996429 8.072328 40 H 7.125160 6.520491 7.560751 2.753155 5.623835 41 H 3.366997 5.156422 4.121474 3.169301 4.522478 42 H 3.386793 7.800827 4.659707 6.930347 6.062777 43 H 2.135572 7.887695 3.963424 6.556610 4.571929 44 H 2.820931 5.160786 2.697735 3.633220 2.563479 45 H 4.113566 4.604303 3.797373 2.539269 3.069950 46 H 4.259111 7.388492 6.178302 2.649085 3.061378 47 H 4.433065 8.585702 6.758491 3.890606 2.512767 48 H 3.077197 7.833873 5.640301 3.743960 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726920 2.457518 0.000000 39 H 6.291718 4.957230 4.303252 0.000000 40 H 4.747342 4.297983 4.956500 2.472230 0.000000 41 H 8.219777 8.790854 10.066182 7.334457 5.456632 42 H 11.095005 12.212181 13.879316 11.572940 9.508756 43 H 9.718831 11.123527 13.085562 11.529993 9.239117 44 H 5.986370 7.000432 8.945694 8.242394 6.075829 45 H 4.835825 5.446891 7.241046 6.598804 4.560790 46 H 5.817052 6.899492 8.476137 6.381128 4.040989 47 H 5.393112 7.007471 8.908419 7.555933 5.157735 48 H 6.714351 8.125959 9.937019 8.086167 5.700500 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518630 0.000000 44 H 4.474770 5.983516 4.537932 0.000000 45 H 4.538613 7.176638 6.087120 1.772036 0.000000 46 H 3.518005 6.436360 6.083093 4.762112 4.410765 47 H 4.911938 6.909861 6.006505 4.907708 4.852654 48 H 3.563811 5.172617 4.574444 4.424454 4.755962 46 47 48 46 H 0.000000 47 H 1.776001 0.000000 48 H 1.774569 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319499 0.0729772 0.0655438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09585 -24.85352 -24.84139 -19.27535 -14.54654 Alpha occ. eigenvalues -- -14.48013 -14.47701 -14.46523 -14.44818 -10.39747 Alpha occ. eigenvalues -- -10.39328 -10.38854 -10.38841 -10.36862 -10.35848 Alpha occ. eigenvalues -- -10.35556 -10.35472 -10.35131 -10.34732 -10.34676 Alpha occ. eigenvalues -- -10.34081 -10.33410 -10.33349 -10.33204 -10.33148 Alpha occ. eigenvalues -- -10.32440 -10.32404 -10.32168 -10.32167 -10.31814 Alpha occ. eigenvalues -- -10.29705 -8.11549 -6.06456 -6.06082 -6.05783 Alpha occ. eigenvalues -- -1.33950 -1.33055 -1.18961 -1.14388 -1.09214 Alpha occ. eigenvalues -- -1.02004 -1.01065 -0.98678 -0.98486 -0.94968 Alpha occ. eigenvalues -- -0.93112 -0.91865 -0.90480 -0.88111 -0.87089 Alpha occ. eigenvalues -- -0.85995 -0.84330 -0.83459 -0.77476 -0.76049 Alpha occ. eigenvalues -- -0.74501 -0.73160 -0.72662 -0.72288 -0.70274 Alpha occ. eigenvalues -- -0.69091 -0.68815 -0.65837 -0.65682 -0.63904 Alpha occ. eigenvalues -- -0.63214 -0.62925 -0.61620 -0.60954 -0.59448 Alpha occ. eigenvalues -- -0.58218 -0.57432 -0.57084 -0.56302 -0.55773 Alpha occ. eigenvalues -- -0.55267 -0.55120 -0.53989 -0.53416 -0.53266 Alpha occ. eigenvalues -- -0.52610 -0.52349 -0.52100 -0.51363 -0.51298 Alpha occ. eigenvalues -- -0.50506 -0.49797 -0.49421 -0.48789 -0.47280 Alpha occ. eigenvalues -- -0.47164 -0.46712 -0.46503 -0.45795 -0.45412 Alpha occ. eigenvalues -- -0.44809 -0.44719 -0.44244 -0.43222 -0.42717 Alpha occ. eigenvalues -- -0.42314 -0.41988 -0.38586 -0.38349 -0.37293 Alpha occ. eigenvalues -- -0.37040 -0.36894 -0.36676 -0.35177 -0.34529 Alpha occ. eigenvalues -- -0.34141 -0.32163 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0.000000 0.000000 25 C 0.003928 0.000466 -0.025525 0.380741 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.029290 -0.000015 27 C 0.000000 0.000000 0.000000 0.000000 0.372243 0.004840 28 C 0.000000 0.000000 0.000000 0.000000 -0.032001 -0.029679 29 C 0.000000 0.000000 0.000000 0.000000 0.005064 0.375819 30 C 0.000000 0.000000 0.000000 0.000000 -0.000222 -0.028015 31 C 0.000000 0.000000 0.000000 0.000000 0.004108 0.002942 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 34 H 0.000000 0.000000 -0.000001 0.001195 -0.000236 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000000 36 H 0.001622 -0.000001 0.000000 -0.000004 0.000000 0.000000 37 H 0.524754 -0.003655 0.000013 -0.000117 0.000000 0.000000 38 H -0.003655 0.506121 -0.000113 0.000013 0.000000 0.000000 39 H 0.000013 -0.000113 0.506778 -0.003631 0.000000 0.000000 40 H -0.000117 0.000013 -0.003631 0.517408 0.000000 0.000000 41 H 0.000000 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0.000000 0.000000 10 C 0.000000 -0.000208 0.000028 0.000000 0.000000 0.000000 11 C -0.000004 -0.000843 0.003802 0.000000 0.000000 0.000001 12 C 0.000005 0.374629 0.382803 0.000384 -0.000063 0.000040 13 C -0.000110 -0.031574 -0.032926 -0.006394 0.004410 -0.008615 14 C 0.000000 0.000956 -0.008825 -0.034611 -0.030683 -0.029845 15 C 0.000001 -0.000104 0.000016 0.389426 0.388726 0.387013 16 C 0.000000 0.000341 0.005026 -0.007983 -0.003362 0.005380 17 C 0.000000 0.000000 -0.000070 -0.000006 -0.000090 0.000001 18 C 0.000000 -0.000012 0.000667 0.000035 -0.000023 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000001 -0.000034 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.004786 -0.008308 0.005156 -0.001799 0.000033 0.007823 27 C 0.000225 -0.000137 -0.000077 0.000452 0.000016 0.000076 28 C 0.002436 0.000007 0.000001 0.000001 0.000001 -0.000082 29 C -0.025914 -0.000012 0.000000 0.000000 0.000000 -0.000017 30 C 0.371246 0.000220 0.000000 0.000004 0.000000 -0.000056 31 C -0.027678 0.000455 0.000100 0.000050 0.000065 0.001172 32 H 0.000000 0.000004 -0.000014 0.000000 0.000000 0.000000 33 H 0.000020 0.000636 -0.000078 0.000000 0.000000 0.000000 34 H 0.000000 0.000059 0.002334 0.000072 -0.000047 -0.000025 35 H 0.000003 0.000723 0.000126 0.004465 -0.003059 -0.003247 36 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000059 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000043 0.000002 -0.000006 42 H -0.004212 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.503166 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.521202 -0.019300 -0.000012 -0.000001 -0.000006 45 H 0.000000 -0.019300 0.516262 -0.000008 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000008 0.546671 -0.025811 -0.024780 47 H 0.000000 -0.000001 -0.000002 -0.025811 0.549109 -0.025177 48 H -0.000001 -0.000006 -0.000002 -0.024780 -0.025177 0.546899 Mulliken charges: 1 1 S 0.314902 2 F -0.304705 3 F -0.310005 4 O -0.602581 5 N -0.274801 6 N -0.294155 7 N -0.520252 8 N -0.522999 9 N -0.515732 10 C 0.179199 11 C 0.264673 12 C -0.100150 13 C 0.263720 14 C -0.159070 15 C -0.355877 16 C 0.075091 17 C -0.387460 18 C 0.261857 19 C 0.268620 20 C 0.073117 21 C -0.157448 22 C -0.119428 23 C 0.044456 24 C -0.116468 25 C -0.147648 26 C -0.036614 27 C -0.190480 28 C 0.361018 29 C -0.187871 30 C -0.181953 31 C 0.325451 32 H 0.164140 33 H 0.185996 34 H 0.352227 35 H 0.159902 36 H 0.207814 37 H 0.160050 38 H 0.176472 39 H 0.175939 40 H 0.165032 41 H 0.176020 42 H 0.173658 43 H 0.176138 44 H 0.174750 45 H 0.173515 46 H 0.144818 47 H 0.143628 48 H 0.143492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.314902 2 F -0.304705 3 F -0.310005 4 O -0.250355 5 N -0.274801 6 N -0.294155 7 N -0.520252 8 N -0.522999 9 N -0.515732 10 C 0.343339 11 C 0.450669 12 C 0.248115 13 C 0.263720 14 C 0.000832 15 C 0.076060 16 C 0.075091 17 C -0.179646 18 C 0.261857 19 C 0.268620 20 C 0.073117 21 C 0.002602 22 C 0.057044 23 C 0.044456 24 C 0.059471 25 C 0.017384 26 C -0.036614 27 C -0.014460 28 C 0.361018 29 C -0.014213 30 C -0.005815 31 C 0.325451 Electronic spatial extent (au): = 99850.3679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2894 Y= 0.5845 Z= -2.8257 Tot= 11.6524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.8386 YY= -193.5881 ZZ= -225.7338 XY= -92.7536 XZ= -85.1106 YZ= -5.7805 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2149 YY= 12.4654 ZZ= -19.6803 XY= -92.7536 XZ= -85.1106 YZ= -5.7805 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.9434 YYY= -5026.6479 ZZZ= -3800.3501 XYY= -960.7754 XXY= -1658.6827 XXZ= -1197.2023 XZZ= -949.3966 YZZ= -1520.6676 YYZ= -1181.4029 XYZ= -535.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4079.2978 YYYY= -92056.8102 ZZZZ= -57372.6181 XXXY= -2146.8742 XXXZ= -2741.3928 YYYX= -11229.5699 YYYZ= -26720.9124 ZZZX= -11846.0781 ZZZY= -23390.4657 XXYY= -15919.5506 XXZZ= -10735.1063 YYZZ= -21242.3442 XXYZ= -8343.1158 YYXZ= -4732.6624 ZZXY= -5173.0457 N-N= 3.126448661287D+03 E-N=-1.045350367473D+04 KE= 1.781643567703D+03 SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09_D01/g09/l9999.exe at Tue Dec 19 19:19:11 2023. Job cpu time: 4 days 22 hours 30 minutes 55.9 seconds. File lengths (MBytes): RWF= 297 Int= 0 D2E= 0 Chk= 27 Scr= 1